# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_cu_dd22077_0m
_database_code_depnum_ccdc_archive 'CCDC 2342942'
loop_
_audit_author_name
_audit_author_address
Yang
;ECUST
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H18 O2'
_chemical_formula_weight         278.33

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      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                   9.2482(5)
_cell_length_b                   8.0146(4)
_cell_length_c                   11.0460(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.655(2)
_cell_angle_gamma                90
_cell_volume                     760.95(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9360
_cell_measurement_theta_min      8.613
_cell_measurement_theta_max      138.612

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5406
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15380
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.306
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             2676
_reflns_number_gt                2435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.955

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0676P)²+0.0448P] 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
_refine_ls_extinction_coef       0.14(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1049 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.07(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2676
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
O1 O 0.6395(2) 0.4940(2) 0.78419(18) 0.0729(6) Uani 1 1 d . . . . .
O2 O 0.5478(3) 0.7429(3) 0.8342(2) 0.0914(7) Uani 1 1 d . . . . .
C1 C 0.5060(3) 0.4013(3) 0.7302(3) 0.0674(7) Uani 1 1 d . . . . .
C2 C 0.5160(4) 0.2360(4) 0.7711(3) 0.0781(8) Uani 1 1 d . . . . .
H2 H 0.6097 0.1944 0.8294 0.094 Uiso 1 1 calc R U . . .
C3 C 0.3880(4) 0.1344(4) 0.7253(3) 0.0876(9) Uani 1 1 d . . . . .
H3 H 0.3947 0.0243 0.7536 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2499(4) 0.1944(4) 0.6380(4) 0.0901(9) Uani 1 1 d . . . . .
H4 H 0.1627 0.1257 0.6080 0.108 Uiso 1 1 calc R U . . .
C5 C 0.2409(4) 0.3580(4) 0.5948(3) 0.0809(8) Uani 1 1 d . . . . .
H5 H 0.1473 0.3978 0.5351 0.097 Uiso 1 1 calc R U . . .
C6 C 0.3692(3) 0.4642(3) 0.6389(3) 0.0677(7) Uani 1 1 d . . . . .
C7 C 0.3617(3) 0.6411(3) 0.5879(3) 0.0690(7) Uani 1 1 d . . . . .
H7 H 0.3106 0.7115 0.6328 0.083 Uiso 1 1 calc R U . . .
C8 C 0.5269(3) 0.7057(4) 0.6200(2) 0.0680(6) Uani 1 1 d . . . . .
H8A H 0.5722 0.6521 0.5636 0.082 Uiso 1 1 calc R U . . .
H8B H 0.5238 0.8249 0.6039 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6281(3) 0.6714(3) 0.7614(2) 0.0679(7) Uani 1 1 d . . . . .
C10 C 0.7954(3) 0.7288(4) 0.8024(3) 0.0795(8) Uani 1 1 d . . . . .
C11 C 0.8815(4) 0.6830(5) 0.7286(3) 0.0943(10) Uani 1 1 d . . . . .
H11 H 0.8357 0.6189 0.6540 0.113 Uiso 1 1 calc R U . . .
C12 C 1.0354(4) 0.7318(8) 0.7649(5) 0.1293(18) Uani 1 1 d . . . . .
H12 H 1.0926 0.7013 0.7146 0.155 Uiso 1 1 calc R U . . .
C13 C 1.1022(7) 0.8245(10) 0.8742(8) 0.160(3) Uani 1 1 d . . . . .
H13 H 1.2054 0.8579 0.8987 0.192 Uiso 1 1 calc R U . . .
C14 C 1.0187(8) 0.8688(7) 0.9487(6) 0.148(2) Uani 1 1 d . . . . .
H14 H 1.0667 0.9320 1.0234 0.178 Uiso 1 1 calc R U . . .
C15 C 0.8627(5) 0.8219(5) 0.9157(3) 0.1076(13) Uani 1 1 d . . . . .
C16 C 0.7695(7) 0.8619(7) 0.9993(4) 0.140(2) Uani 1 1 d . . . . .
H16A H 0.8361 0.8529 1.0904 0.168 Uiso 1 1 calc R U . . .
H16B H 0.7320 0.9759 0.9830 0.168 Uiso 1 1 calc R U . . .
C17 C 0.6356(6) 0.7468(7) 0.9711(3) 0.1217(16) Uani 1 1 d . . . . .
H17A H 0.6728 0.6356 1.0015 0.146 Uiso 1 1 calc R U . . .
H17B H 0.5697 0.7838 1.0167 0.146 Uiso 1 1 calc R U . . .
C18 C 0.2698(3) 0.6512(4) 0.4436(3) 0.0831(8) Uani 1 1 d . . . . .
H18 H 0.3003 0.5818 0.3899 0.100 Uiso 1 1 calc R U . . .
C19 C 0.1527(4) 0.7477(7) 0.3885(5) 0.1234(15) Uani 1 1 d . . . . .
H19A H 0.1185 0.8191 0.4388 0.148 Uiso 1 1 calc R U . . .
H19B H 0.1023 0.7462 0.2985 0.148 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 C1 1.374(3) . ?
O1 C9 1.441(3) . ?
O2 C9 1.402(3) . ?
O2 C17 1.428(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.392(4) . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.517(4) . ?
C7 C18 1.506(4) . ?
C7 C8 1.527(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.520(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.515(4) . ?
C10 C11 1.383(5) . ?
C10 C15 1.390(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.512(7) . ?
C16 C17 1.483(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.286(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C9 117.5(2) . . ?
C9 O2 C17 113.7(2) . . ?
O1 C1 C6 123.4(2) . . ?
O1 C1 C2 115.6(2) . . ?
C6 C1 C2 121.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.5(3) . . ?
C1 C6 C7 120.8(2) . . ?
C5 C6 C7 121.6(3) . . ?
C18 C7 C6 111.9(3) . . ?
C18 C7 C8 110.7(2) . . ?
C6 C7 C8 109.0(2) . . ?
C18 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C9 C8 C7 111.2(2) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O2 C9 O1 108.9(2) . . ?
O2 C9 C10 113.8(2) . . ?
O1 C9 C10 104.3(2) . . ?
O2 C9 C8 105.0(2) . . ?
O1 C9 C8 109.6(2) . . ?
C10 C9 C8 115.2(2) . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 C9 119.3(3) . . ?
C15 C10 C9 120.1(3) . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 117.0(5) . . ?
C10 C15 C16 119.7(4) . . ?
C14 C15 C16 123.2(5) . . ?
C17 C16 C15 111.1(3) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O2 C17 C16 109.9(3) . . ?
O2 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
O2 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C7 125.5(4) . . ?
C19 C18 H18 117.2 . . ?
C7 C18 H18 117.2 . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?

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
C9 O1 C1 C6 10.9(3) . . . . ?
C9 O1 C1 C2 -170.2(2) . . . . ?
O1 C1 C2 C3 178.4(2) . . . . ?
C6 C1 C2 C3 -2.8(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
O1 C1 C6 C5 -178.2(2) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
O1 C1 C6 C7 2.8(4) . . . . ?
C2 C1 C6 C7 -176.0(2) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C1 C6 C7 C18 139.3(3) . . . . ?
C5 C6 C7 C18 -39.7(3) . . . . ?
C1 C6 C7 C8 16.5(3) . . . . ?
C5 C6 C7 C8 -162.5(2) . . . . ?
C18 C7 C8 C9 -171.1(2) . . . . ?
C6 C7 C8 C9 -47.6(3) . . . . ?
C17 O2 C9 O1 71.9(4) . . . . ?
C17 O2 C9 C10 -43.9(4) . . . . ?
C17 O2 C9 C8 -170.8(3) . . . . ?
C1 O1 C9 O2 71.9(3) . . . . ?
C1 O1 C9 C10 -166.3(2) . . . . ?
C1 O1 C9 C8 -42.4(3) . . . . ?
C7 C8 C9 O2 -54.9(3) . . . . ?
C7 C8 C9 O1 61.9(3) . . . . ?
C7 C8 C9 C10 179.1(2) . . . . ?
O2 C9 C10 C11 -172.4(3) . . . . ?
O1 C9 C10 C11 69.1(3) . . . . ?
C8 C9 C10 C11 -51.0(4) . . . . ?
O2 C9 C10 C15 9.8(4) . . . . ?
O1 C9 C10 C15 -108.7(3) . . . . ?
C8 C9 C10 C15 131.1(3) . . . . ?
C15 C10 C11 C12 -1.3(5) . . . . ?
C9 C10 C11 C12 -179.1(3) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C11 C10 C15 C14 1.3(5) . . . . ?
C9 C10 C15 C14 179.1(3) . . . . ?
C11 C10 C15 C16 -176.3(4) . . . . ?
C9 C10 C15 C16 1.5(5) . . . . ?
C13 C14 C15 C10 -0.6(8) . . . . ?
C13 C14 C15 C16 177.0(5) . . . . ?
C10 C15 C16 C17 19.5(5) . . . . ?
C14 C15 C16 C17 -158.0(4) . . . . ?
C9 O2 C17 C16 66.7(4) . . . . ?
C15 C16 C17 O2 -51.6(5) . . . . ?
C6 C7 C18 C19 125.2(4) . . . . ?
C8 C7 C18 C19 -112.9(4) . . . . ?

_refine_diff_density_max         0.106
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.026

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_d8v23612_0m
_database_code_depnum_ccdc_archive 'CCDC 2342944'
loop_
_audit_author_name
_audit_author_address
Yang
;ECUST
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cl N O3'
_chemical_formula_weight         445.92

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      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                   8.740(2)
_cell_length_b                   9.775(3)
_cell_length_c                   26.948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2302.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5113
_cell_measurement_theta_min      4.432
_cell_measurement_theta_max      47.436

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19725
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_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 0.998
_reflns_number_total             4756
_reflns_number_gt                2819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0500P)²+0.4253P] 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
_refine_ls_extinction_coef       0.0058(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 894 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.12(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4756
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Cl1 Cl 1.02847(16) 0.6019(2) 0.49739(5) 0.0868(6) Uani 1 1 d . . . . .
O1 O 0.3504(4) 0.5276(4) 0.67022(12) 0.0606(10) Uani 1 1 d . . . . .
O2 O 0.7287(4) 0.6956(5) 0.70969(13) 0.0783(13) Uani 1 1 d . . . . .
O3 O 0.4824(4) 0.7141(4) 0.72912(12) 0.0745(12) Uani 1 1 d . . . . .
N1 N 0.5456(4) 0.6755(4) 0.64924(13) 0.0522(11) Uani 1 1 d . . . . .
C1 C 0.6576(5) 0.6649(5) 0.61052(17) 0.0485(12) Uani 1 1 d . . . . .
C2 C 0.7875(6) 0.7471(6) 0.61079(19) 0.0553(13) Uani 1 1 d . . . . .
H2 H 0.7989 0.8148 0.6348 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8986(6) 0.7279(6) 0.57560(19) 0.0636(15) Uani 1 1 d . . . . .
H3 H 0.9860 0.7821 0.5760 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8819(6) 0.6293(6) 0.53987(18) 0.0593(14) Uani 1 1 d . . . . .
C5 C 0.7510(6) 0.5531(6) 0.53722(18) 0.0557(14) Uani 1 1 d . . . . .
H5 H 0.7385 0.4903 0.5116 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6362(5) 0.5691(5) 0.57267(17) 0.0496(12) Uani 1 1 d . . . . .
C7 C 0.4880(6) 0.4912(5) 0.57147(17) 0.0557(14) Uani 1 1 d . . . . .
H7 H 0.4916 0.4212 0.5975 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4536(7) 0.4220(7) 0.5235(2) 0.0733(17) Uani 1 1 d . . . . .
H8 H 0.4385 0.4771 0.4957 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4431(11) 0.2924(9) 0.5176(3) 0.128(3) Uani 1 1 d . . . . .
H9A H 0.4574 0.2341 0.5444 0.154 Uiso 1 1 calc R U . . .
H9B H 0.4212 0.2565 0.4864 0.154 Uiso 1 1 calc R U . . .
C10 C 0.3651(5) 0.5959(6) 0.58559(17) 0.0571(14) Uani 1 1 d . . . . .
H10A H 0.3729 0.6745 0.5638 0.069 Uiso 1 1 calc R U . . .
H10B H 0.2648 0.5555 0.5810 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3816(5) 0.6430(6) 0.63947(18) 0.0512(13) Uani 1 1 d . . . . .
C12 C 0.2814(5) 0.7647(6) 0.65033(18) 0.0550(13) Uani 1 1 d . . . . .
C13 C 0.3074(6) 0.8863(7) 0.6257(2) 0.0677(16) Uani 1 1 d . . . . .
H13 H 0.3850 0.8910 0.6022 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2200(8) 1.0017(8) 0.6355(3) 0.0835(19) Uani 1 1 d . . . . .
H14 H 0.2393 1.0829 0.6186 0.100 Uiso 1 1 calc R U . . .
C15 C 0.1043(7) 0.9957(8) 0.6702(3) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.0460 1.0728 0.6774 0.103 Uiso 1 1 calc R U . . .
C16 C 0.0767(6) 0.8737(8) 0.6941(2) 0.0797(19) Uani 1 1 d . . . . .
H16 H -0.0020 0.8692 0.7173 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1631(6) 0.7569(7) 0.68474(19) 0.0632(15) Uani 1 1 d . . . . .
C18 C 0.1302(6) 0.6244(7) 0.7104(2) 0.0751(18) Uani 1 1 d . . . . .
H18A H 0.1777 0.6243 0.7429 0.090 Uiso 1 1 calc R U . . .
H18B H 0.0207 0.6140 0.7147 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1907(6) 0.5083(7) 0.6805(2) 0.0722(17) Uani 1 1 d . . . . .
H19A H 0.1763 0.4234 0.6985 0.087 Uiso 1 1 calc R U . . .
H19B H 0.1346 0.5019 0.6495 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5970(6) 0.6970(6) 0.69691(19) 0.0610(15) Uani 1 1 d . . . . .
C21 C 0.5299(7) 0.7136(10) 0.7808(2) 0.120(3) Uani 1 1 d . . . . .
H21A H 0.6014 0.7878 0.7867 0.144 Uiso 1 1 calc R U . . .
H21B H 0.5811 0.6281 0.7885 0.144 Uiso 1 1 calc R U . . .
C22 C 0.3959(6) 0.7300(7) 0.8127(2) 0.0675(16) Uani 1 1 d . . . . .
C23 C 0.3576(8) 0.6284(8) 0.8488(3) 0.095(2) Uani 1 1 d . . . . .
H23 H 0.4136 0.5478 0.8514 0.114 Uiso 1 1 calc R U . . .
C24 C 0.2332(9) 0.6540(9) 0.8800(3) 0.097(2) Uani 1 1 d . . . . .
H24 H 0.2058 0.5910 0.9043 0.116 Uiso 1 1 calc R U . . .
C25 C 0.1536(9) 0.7706(10) 0.8746(3) 0.095(2) Uani 1 1 d . . . . .
H25 H 0.0705 0.7866 0.8954 0.114 Uiso 1 1 calc R U . . .
C26 C 0.1895(8) 0.8639(9) 0.8406(3) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.1319 0.9435 0.8379 0.112 Uiso 1 1 calc R U . . .
C27 C 0.3060(8) 0.8433(7) 0.8111(2) 0.0766(18) Uani 1 1 d . . . . .
H27 H 0.3286 0.9102 0.7877 0.092 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 C4 1.739(5) . ?
O1 C11 1.426(6) . ?
O1 C19 1.435(6) . ?
O2 C20 1.202(6) . ?
O3 C20 1.336(6) . ?
O3 C21 1.454(6) . ?
N1 C20 1.377(6) . ?
N1 C1 1.435(6) . ?
N1 C11 1.491(6) . ?
C1 C2 1.391(6) . ?
C1 C6 1.397(7) . ?
C2 C3 1.370(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(7) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(7) . ?
C7 C8 1.490(7) . ?
C7 C10 1.532(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.281(8) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C11 1.530(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(7) . ?
C12 C13 1.380(8) . ?
C12 C17 1.391(7) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.495(8) . ?
C18 C19 1.489(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.461(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.359(8) . ?
C22 C23 1.430(9) . ?
C23 C24 1.398(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.343(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.330(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.307(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
C11 O1 C19 113.7(4) . . ?
C20 O3 C21 114.1(4) . . ?
C20 N1 C1 117.8(4) . . ?
C20 N1 C11 120.7(4) . . ?
C1 N1 C11 120.8(4) . . ?
C2 C1 C6 120.0(5) . . ?
C2 C1 N1 120.8(4) . . ?
C6 C1 N1 119.2(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 Cl1 119.9(4) . . ?
C3 C4 Cl1 119.5(4) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 118.6(5) . . ?
C5 C6 C7 123.3(4) . . ?
C1 C6 C7 118.1(4) . . ?
C8 C7 C6 115.0(4) . . ?
C8 C7 C10 112.1(4) . . ?
C6 C7 C10 105.1(4) . . ?
C8 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C10 C7 H7 108.1 . . ?
C9 C8 C7 124.8(6) . . ?
C9 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C11 C10 C7 111.8(4) . . ?
C11 C10 H10A 109.3 . . ?
C7 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C7 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 N1 104.5(4) . . ?
O1 C11 C12 113.6(4) . . ?
N1 C11 C12 110.9(4) . . ?
O1 C11 C10 107.2(4) . . ?
N1 C11 C10 108.8(4) . . ?
C12 C11 C10 111.6(4) . . ?
C13 C12 C17 119.4(5) . . ?
C13 C12 C11 119.4(5) . . ?
C17 C12 C11 121.2(5) . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 118.6(6) . . ?
C12 C17 C18 119.9(6) . . ?
C16 C17 C18 121.5(6) . . ?
C19 C18 C17 110.0(5) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O1 C19 C18 110.4(5) . . ?
O1 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
O1 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O2 C20 O3 122.2(5) . . ?
O2 C20 N1 125.3(5) . . ?
O3 C20 N1 112.4(4) . . ?
O3 C21 C22 109.5(5) . . ?
O3 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 116.8(6) . . ?
C27 C22 C21 122.3(7) . . ?
C23 C22 C21 120.8(7) . . ?
C24 C23 C22 117.9(7) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C25 C24 C23 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 122.3(7) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 123.8(7) . . ?
C26 C27 H27 118.1 . . ?
C22 C27 H27 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N1 C1 C2 -38.1(7) . . . . ?
C11 N1 C1 C2 151.1(5) . . . . ?
C20 N1 C1 C6 140.9(5) . . . . ?
C11 N1 C1 C6 -29.9(7) . . . . ?
C6 C1 C2 C3 -4.0(7) . . . . ?
N1 C1 C2 C3 174.9(5) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 3.2(8) . . . . ?
C2 C3 C4 Cl1 -177.1(4) . . . . ?
C3 C4 C5 C6 -3.8(8) . . . . ?
Cl1 C4 C5 C6 176.6(4) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C4 C5 C6 C7 178.6(5) . . . . ?
C2 C1 C6 C5 3.5(7) . . . . ?
N1 C1 C6 C5 -175.5(4) . . . . ?
C2 C1 C6 C7 -174.8(5) . . . . ?
N1 C1 C6 C7 6.2(7) . . . . ?
C5 C6 C7 C8 -15.0(7) . . . . ?
C1 C6 C7 C8 163.3(5) . . . . ?
C5 C6 C7 C10 -138.8(5) . . . . ?
C1 C6 C7 C10 39.4(6) . . . . ?
C6 C7 C8 C9 115.8(8) . . . . ?
C10 C7 C8 C9 -124.2(8) . . . . ?
C8 C7 C10 C11 167.4(5) . . . . ?
C6 C7 C10 C11 -67.0(5) . . . . ?
C19 O1 C11 N1 159.1(4) . . . . ?
C19 O1 C11 C12 38.1(6) . . . . ?
C19 O1 C11 C10 -85.6(5) . . . . ?
C20 N1 C11 O1 -54.2(6) . . . . ?
C1 N1 C11 O1 116.3(5) . . . . ?
C20 N1 C11 C12 68.5(6) . . . . ?
C1 N1 C11 C12 -121.0(5) . . . . ?
C20 N1 C11 C10 -168.4(5) . . . . ?
C1 N1 C11 C10 2.1(6) . . . . ?
C7 C10 C11 O1 -66.1(5) . . . . ?
C7 C10 C11 N1 46.3(6) . . . . ?
C7 C10 C11 C12 169.0(4) . . . . ?
O1 C11 C12 C13 175.2(4) . . . . ?
N1 C11 C12 C13 57.9(6) . . . . ?
C10 C11 C12 C13 -63.5(6) . . . . ?
O1 C11 C12 C17 -4.7(6) . . . . ?
N1 C11 C12 C17 -122.0(5) . . . . ?
C10 C11 C12 C17 116.6(5) . . . . ?
C17 C12 C13 C14 1.4(8) . . . . ?
C11 C12 C13 C14 -178.5(5) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C13 C12 C17 C16 -1.5(7) . . . . ?
C11 C12 C17 C16 178.4(5) . . . . ?
C13 C12 C17 C18 177.9(5) . . . . ?
C11 C12 C17 C18 -2.2(7) . . . . ?
C15 C16 C17 C12 0.4(8) . . . . ?
C15 C16 C17 C18 -179.0(6) . . . . ?
C12 C17 C18 C19 -22.4(7) . . . . ?
C16 C17 C18 C19 157.0(5) . . . . ?
C11 O1 C19 C18 -65.1(6) . . . . ?
C17 C18 C19 O1 54.7(6) . . . . ?
C21 O3 C20 O2 -7.3(9) . . . . ?
C21 O3 C20 N1 170.0(6) . . . . ?
C1 N1 C20 O2 -7.0(9) . . . . ?
C11 N1 C20 O2 163.8(6) . . . . ?
C1 N1 C20 O3 175.8(5) . . . . ?
C11 N1 C20 O3 -13.4(7) . . . . ?
C20 O3 C21 C22 -178.8(6) . . . . ?
O3 C21 C22 C27 -61.8(9) . . . . ?
O3 C21 C22 C23 120.9(7) . . . . ?
C27 C22 C23 C24 -1.0(9) . . . . ?
C21 C22 C23 C24 176.4(6) . . . . ?
C22 C23 C24 C25 1.0(10) . . . . ?
C23 C24 C25 C26 -0.5(12) . . . . ?
C24 C25 C26 C27 -0.1(12) . . . . ?
C25 C26 C27 C22 0.0(10) . . . . ?
C23 C22 C27 C26 0.6(9) . . . . ?
C21 C22 C27 C26 -176.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21A O1 0.97 2.65 3.500(10) 146.7 3_656
C21 H21A O1 0.97 2.65 3.500(10) 146.7 3_656

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4



