# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AS_ADA_FLU_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2452588'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-07-09 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         ?
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.615(4)
_cell_length_b                   10.921(3)
_cell_length_c                   15.107(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.302(8)
_cell_angle_gamma                90
_cell_volume                     1785.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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            38883
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_full        24.980
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3115
_reflns_number_gt                2697
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)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_number_reflns         3115
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.698
_refine_ls_restrained_S_all      1.698
_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
C001 C 0.34247(11) 0.60222(11) 0.52044(8) 0.0427(4) Uani 1 1 d . . . . .
H001 H 0.348033 0.600288 0.457260 0.051 Uiso 1 1 calc R U . . .
C002 C 0.46992(11) 0.57733(12) 0.59420(8) 0.0436(4) Uani 1 1 d . . . . .
C003 C 0.24206(11) 0.81419(11) 0.44748(8) 0.0429(4) Uani 1 1 d . . . . .
C004 C 0.27073(12) 0.49017(12) 0.53121(9) 0.0442(4) Uani 1 1 d . . . . .
C005 C 0.28533(13) 0.72701(12) 0.53298(8) 0.0496(4) Uani 1 1 d . . . . .
H00A H 0.215124 0.710020 0.551355 0.060 Uiso 1 1 calc R U . . .
H00B H 0.346074 0.769953 0.585520 0.060 Uiso 1 1 calc R U . . .
C006 C 0.47063(11) 0.46831(12) 0.64301(8) 0.0448(4) Uani 1 1 d . . . . .
C007 C 0.14310(12) 0.75559(13) 0.36105(9) 0.0516(4) Uani 1 1 d . . . . .
H00C H 0.177032 0.683594 0.341841 0.062 Uiso 1 1 calc R U . . .
H00D H 0.073900 0.729825 0.378035 0.062 Uiso 1 1 calc R U . . .
C008 C 0.34694(12) 0.41312(12) 0.60277(9) 0.0461(4) Uani 1 1 d . . . . .
C009 C 0.57740(12) 0.64480(14) 0.61581(9) 0.0541(4) Uani 1 1 d . . . . .
H009 H 0.577986 0.716957 0.583286 0.065 Uiso 1 1 calc R U . . .
C00A C 0.14949(13) 0.45690(14) 0.48186(10) 0.0541(4) Uani 1 1 d . . . . .
H00E H 0.098001 0.507170 0.434182 0.065 Uiso 1 1 calc R U . . .
C00B C 0.57729(14) 0.42930(14) 0.71539(9) 0.0559(4) Uani 1 1 d . . . . .
H00F H 0.576955 0.358180 0.749157 0.067 Uiso 1 1 calc R U . . .
C00C C 0.68439(13) 0.60351(14) 0.68663(10) 0.0598(4) Uani 1 1 d . . . . .
H00G H 0.757376 0.647614 0.700731 0.072 Uiso 1 1 calc R U . . .
C00D C 0.30234(14) 0.30294(14) 0.62423(11) 0.0608(4) Uani 1 1 d . . . . .
H00H H 0.353357 0.251689 0.671369 0.073 Uiso 1 1 calc R U . . .
C00E C 0.68362(14) 0.49761(15) 0.73640(10) 0.0609(5) Uani 1 1 d . . . . .
H00I H 0.755651 0.472144 0.784601 0.073 Uiso 1 1 calc R U . . .
C00F C 0.10525(14) 0.34748(15) 0.50424(11) 0.0642(4) Uani 1 1 d . . . . .
H00J H 0.023447 0.325084 0.471708 0.077 Uiso 1 1 calc R U . . .
C00G C 0.18150(15) 0.27162(15) 0.57430(13) 0.0678(5) Uani 1 1 d . . . . .
H00K H 0.150560 0.198334 0.587835 0.081 Uiso 1 1 calc R U . . .
C00H C 0.18288(17) 0.92774(14) 0.47474(10) 0.0632(5) Uani 1 1 d . . . . .
H00L H 0.114200 0.902256 0.492466 0.076 Uiso 1 1 calc R U . . .
H00M H 0.243301 0.967851 0.529151 0.076 Uiso 1 1 calc R U . . .
C00I C 0.34954(14) 0.85677(16) 0.41954(12) 0.0665(5) Uani 1 1 d . . . . .
H00N H 0.387359 0.786629 0.401506 0.080 Uiso 1 1 calc R U . . .
H00O H 0.411613 0.896159 0.473412 0.080 Uiso 1 1 calc R U . . .
C00J C 0.09803(16) 0.84568(15) 0.27828(10) 0.0689(5) Uani 1 1 d . . . . .
H00P H 0.035477 0.805842 0.223789 0.083 Uiso 1 1 calc R U . . .
C00K C 0.13676(17) 1.01816(14) 0.39155(12) 0.0726(5) Uani 1 1 d . . . . .
H00Q H 0.099673 1.089375 0.410383 0.087 Uiso 1 1 calc R U . . .
C00L C 0.04158(16) 0.95702(17) 0.30714(12) 0.0754(5) Uani 1 1 d . . . . .
H00R H 0.012646 1.014210 0.254514 0.090 Uiso 1 1 calc R U . . .
H00S H -0.028628 0.932169 0.323172 0.090 Uiso 1 1 calc R U . . .
C00M C 0.30324(19) 0.94708(19) 0.33608(15) 0.0895(6) Uani 1 1 d . . . . .
H00T H 0.372782 0.973671 0.318662 0.107 Uiso 1 1 calc R U . . .
C00N C 0.20639(19) 0.88459(19) 0.25105(12) 0.0886(6) Uani 1 1 d . . . . .
H00U H 0.178282 0.940667 0.197660 0.106 Uiso 1 1 calc R U . . .
H00V H 0.242206 0.813492 0.232362 0.106 Uiso 1 1 calc R U . . .
C00O C 0.2456(2) 1.05921(17) 0.36654(16) 0.0976(7) Uani 1 1 d . . . . .
H00W H 0.306848 1.098239 0.421118 0.117 Uiso 1 1 calc R U . . .
H00$ H 0.218495 1.118271 0.315121 0.117 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
C001 C002 1.5193(17) . ?
C001 C004 1.5221(17) . ?
C001 C005 1.5573(17) . ?
C002 C009 1.3827(19) . ?
C002 C006 1.3988(19) . ?
C003 C00I 1.5284(19) . ?
C003 C007 1.5314(17) . ?
C003 C005 1.5348(17) . ?
C003 C00H 1.5445(19) . ?
C004 C00A 1.381(2) . ?
C004 C008 1.4018(18) . ?
C006 C00B 1.3884(18) . ?
C006 C008 1.4704(19) . ?
C007 C00J 1.5264(19) . ?
C008 C00D 1.3941(19) . ?
C009 C00C 1.388(2) . ?
C00A C00F 1.390(2) . ?
C00B C00E 1.378(2) . ?
C00C C00E 1.381(2) . ?
C00D C00G 1.374(2) . ?
C00F C00G 1.382(2) . ?
C00H C00K 1.534(2) . ?
C00I C00M 1.536(2) . ?
C00J C00L 1.519(2) . ?
C00J C00N 1.520(3) . ?
C00K C00L 1.507(2) . ?
C00K C00O 1.513(3) . ?
C00M C00N 1.527(3) . ?
C00M C00O 1.544(3) . ?

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
C002 C001 C004 101.72(10) . . ?
C002 C001 C005 114.34(10) . . ?
C004 C001 C005 114.62(10) . . ?
C009 C002 C006 119.81(12) . . ?
C009 C002 C001 129.29(12) . . ?
C006 C002 C001 110.88(11) . . ?
C00I C003 C007 109.09(11) . . ?
C00I C003 C005 111.75(10) . . ?
C007 C003 C005 111.91(11) . . ?
C00I C003 C00H 108.46(12) . . ?
C007 C003 C00H 107.10(11) . . ?
C005 C003 C00H 108.37(10) . . ?
C00A C004 C008 119.52(13) . . ?
C00A C004 C001 130.10(12) . . ?
C008 C004 C001 110.37(11) . . ?
C003 C005 C001 117.66(9) . . ?
C00B C006 C002 120.60(13) . . ?
C00B C006 C008 131.15(13) . . ?
C002 C006 C008 108.25(11) . . ?
C00J C007 C003 110.91(12) . . ?
C00D C008 C004 120.90(13) . . ?
C00D C008 C006 130.35(12) . . ?
C004 C008 C006 108.73(11) . . ?
C002 C009 C00C 119.18(14) . . ?
C004 C00A C00F 119.29(14) . . ?
C00E C00B C006 118.95(14) . . ?
C00E C00C C009 120.70(14) . . ?
C00G C00D C008 118.63(14) . . ?
C00B C00E C00C 120.70(13) . . ?
C00G C00F C00A 120.73(14) . . ?
C00D C00G C00F 120.93(14) . . ?
C00K C00H C003 110.81(12) . . ?
C003 C00I C00M 110.16(12) . . ?
C00L C00J C00N 109.89(15) . . ?
C00L C00J C007 109.65(12) . . ?
C00N C00J C007 109.31(13) . . ?
C00L C00K C00O 110.04(16) . . ?
C00L C00K C00H 109.80(14) . . ?
C00O C00K C00H 108.69(15) . . ?
C00K C00L C00J 109.71(13) . . ?
C00N C00M C00I 109.56(15) . . ?
C00N C00M C00O 109.80(17) . . ?
C00I C00M C00O 108.98(16) . . ?
C00J C00N C00M 109.07(14) . . ?
C00K C00O C00M 109.35(14) . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_ZN_8_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2452602'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-07-09 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         ?
_chemical_formula_sum            'C13 H13 Br2 N3 O Zn'
_chemical_formula_weight         452.45

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4493(10)
_cell_length_b                   15.5797(12)
_cell_length_c                   7.6731(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.091(2)
_cell_angle_gamma                90
_cell_volume                     1544.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.01

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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            34268
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2696
_reflns_number_gt                2505
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²+0.6806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2696
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.68053(3) 0.39401(2) 0.32930(5) 0.03428(17) Uani 1 1 d . . . . .
Br1 Br 0.68425(3) 0.47921(2) 0.58123(5) 0.05110(18) Uani 1 1 d . . . . .
Br2 Br 0.72734(4) 0.46468(2) 0.09478(5) 0.05344(18) Uani 1 1 d . . . . .
O1 O 0.9974(2) 0.13409(16) 0.5772(4) 0.0568(7) Uani 1 1 d . . . . .
N1 N 0.5489(2) 0.32623(17) 0.2340(4) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.7417(2) 0.26738(17) 0.3735(4) 0.0358(6) Uani 1 1 d . . . . .
N2 N 0.6610(3) 0.2124(2) 0.3016(6) 0.0570(11) Uani 1 1 d . . . . .
C5 C 0.5620(3) 0.2416(2) 0.2343(5) 0.0378(7) Uani 1 1 d . . . . .
C1 C 0.4515(3) 0.3571(2) 0.1660(6) 0.0485(9) Uani 1 1 d . . . . .
H009 H 0.441206 0.416096 0.166743 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9270(2) 0.2721(2) 0.5212(5) 0.0376(7) Uani 1 1 d . . . . .
C6 C 0.8303(3) 0.2302(2) 0.4369(5) 0.0431(8) Uani 1 1 d . . . . .
H00B H 0.831591 0.170697 0.427114 0.052 Uiso 1 1 calc R U . . .
C8 C 1.0138(3) 0.2199(2) 0.5945(5) 0.0389(7) Uani 1 1 d . . . . .
C4 C 0.4812(3) 0.1845(2) 0.1695(6) 0.0479(9) Uani 1 1 d . . . . .
H00D H 0.492657 0.125549 0.172872 0.057 Uiso 1 1 calc R U . . .
C9 C 1.1093(3) 0.2563(2) 0.6773(6) 0.0502(9) Uani 1 1 d . . . . .
H00E H 1.166441 0.221344 0.724597 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3688(3) 0.3058(3) 0.0971(6) 0.0536(10) Uani 1 1 d . . . . .
H00F H 0.303216 0.329014 0.048555 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9412(3) 0.3614(2) 0.5373(6) 0.0541(10) Uani 1 1 d . . . . .
H00G H 0.885147 0.397551 0.489779 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3844(3) 0.2174(3) 0.1007(6) 0.0535(9) Uani 1 1 d . . . . .
H00H H 0.328537 0.180701 0.056038 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1194(3) 0.3446(3) 0.6895(6) 0.0568(10) Uani 1 1 d . . . . .
H00I H 1.183519 0.369214 0.744176 0.068 Uiso 1 1 calc R U . . .
C13 C 1.0831(3) 0.0788(3) 0.6579(7) 0.0665(12) Uani 1 1 d . . . . .
H00A H 1.133873 0.083183 0.591723 0.100 Uiso 1 1 calc R U . . .
H00C H 1.059283 0.020575 0.654488 0.100 Uiso 1 1 calc R U . . .
H00J H 1.113485 0.095671 0.781617 0.100 Uiso 1 1 calc R U . . .
C11 C 1.0343(3) 0.3960(3) 0.6203(7) 0.0597(11) Uani 1 1 d . . . . .
H00K H 1.041124 0.455271 0.630924 0.072 Uiso 1 1 calc R U . . .
H1 H 0.673(3) 0.170(3) 0.312(5) 0.042(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.017(3) . ?
Zn1 N3 2.128(3) . ?
Zn1 Br1 2.3340(5) . ?
Zn1 Br2 2.3398(5) . ?
O1 C8 1.355(4) . ?
O1 C13 1.435(4) . ?
N1 C5 1.330(4) . ?
N1 C1 1.356(4) . ?
N3 C6 1.292(4) . ?
N3 N2 1.373(4) . ?
N2 C5 1.366(5) . ?
C5 C4 1.386(5) . ?
C1 C2 1.353(5) . ?
C7 C8 1.406(5) . ?
C7 C12 1.406(5) . ?
C7 C6 1.439(5) . ?
C8 C9 1.386(5) . ?
C4 C3 1.362(5) . ?
C9 C10 1.384(5) . ?
C2 C3 1.393(6) . ?
C12 C11 1.350(6) . ?
C10 C11 1.376(6) . ?

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
N1 Zn1 N3 80.46(10) . . ?
N1 Zn1 Br1 114.41(8) . . ?
N3 Zn1 Br1 118.46(8) . . ?
N1 Zn1 Br2 111.33(8) . . ?
N3 Zn1 Br2 112.59(8) . . ?
Br1 Zn1 Br2 114.89(2) . . ?
C8 O1 C13 117.4(3) . . ?
C5 N1 C1 117.7(3) . . ?
C5 N1 Zn1 114.6(2) . . ?
C1 N1 Zn1 127.6(2) . . ?
C6 N3 N2 114.5(3) . . ?
C6 N3 Zn1 138.7(3) . . ?
N2 N3 Zn1 106.6(2) . . ?
N3 N2 C5 121.6(3) . . ?
N1 C5 N2 116.4(3) . . ?
N1 C5 C4 123.1(3) . . ?
N2 C5 C4 120.5(3) . . ?
C2 C1 N1 122.9(3) . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 C6 117.7(3) . . ?
C12 C7 C6 124.9(3) . . ?
N3 C6 C7 126.1(3) . . ?
O1 C8 C9 123.6(3) . . ?
O1 C8 C7 115.9(3) . . ?
C9 C8 C7 120.5(3) . . ?
C3 C4 C5 117.9(3) . . ?
C8 C9 C10 120.0(3) . . ?
C1 C2 C3 118.3(3) . . ?
C11 C12 C7 121.4(3) . . ?
C4 C3 C2 120.2(3) . . ?
C11 C10 C9 119.7(4) . . ?
C12 C11 C10 121.0(4) . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.150



####################################################################### 
# 
# 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_Zn7_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2452598'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-07-09 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         ?
_chemical_formula_sum            'C14 H18 Br2 N4 O S Zn'
_chemical_formula_weight         515.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9413(6)
_cell_length_b                   13.4749(8)
_cell_length_c                   14.3357(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.261(2)
_cell_angle_gamma                90
_cell_volume                     1900.46(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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            44533
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_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             3338
_reflns_number_gt                2424
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²+0.7398P] 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         3338
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.003
_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
Br2 Br 0.71558(7) 0.41652(5) 0.88192(5) 0.0676(3) Uani 1 1 d . . . . .
Zn1 Zn 0.73889(6) 0.42644(5) 0.71713(5) 0.0538(3) Uani 1 1 d . . . . .
Br1 Br 0.97133(7) 0.44014(6) 0.68865(6) 0.0803(3) Uani 1 1 d . . . . .
S1 S 0.0989(2) 0.23713(17) 0.53175(17) 0.0947(7) Uani 1 1 d . . . . .
N3 N 0.5391(5) 0.4290(3) 0.6345(3) 0.0516(11) Uani 1 1 d . . . . .
N2 N 0.4847(5) 0.3394(3) 0.6077(3) 0.0575(12) Uani 1 1 d . . . . .
H2 H 0.402505 0.333419 0.579965 0.069 Uiso 1 1 calc R U . . .
N4 N 0.6836(5) 0.5800(3) 0.6958(4) 0.0580(12) Uani 1 1 d . . . . .
N1 N 0.6964(5) 0.2776(3) 0.6698(3) 0.0570(12) Uani 1 1 d . . . . .
C009 C 0.5682(6) 0.2588(4) 0.6274(4) 0.0528(13) Uani 1 1 d . . . . .
O1 O 0.2328(5) 0.2824(4) 0.5229(4) 0.1028(18) Uani 1 1 d . . . . .
C00B C 0.4715(5) 0.5103(4) 0.6205(4) 0.0512(13) Uani 1 1 d . . . . .
C00C C 0.5531(6) 0.5978(4) 0.6544(4) 0.0518(13) Uani 1 1 d . . . . .
C00D C 0.7601(6) 0.6541(5) 0.7277(5) 0.0649(16) Uani 1 1 d . . . . .
H00D H 0.847909 0.640109 0.756623 0.078 Uiso 1 1 calc R U . . .
C00E C 0.5229(7) 0.1639(4) 0.6025(4) 0.0653(16) Uani 1 1 d . . . . .
H00E H 0.434471 0.152762 0.573390 0.078 Uiso 1 1 calc R U . . .
C00F C 0.5061(7) 0.6944(4) 0.6441(5) 0.0660(16) Uani 1 1 d . . . . .
H00F H 0.418374 0.707475 0.614604 0.079 Uiso 1 1 calc R U . . .
C00G C 0.3281(6) 0.5192(5) 0.5774(5) 0.0734(18) Uani 1 1 d . . . . .
H00B H 0.270551 0.492675 0.619694 0.110 Uiso 1 1 calc R U . . .
H00C H 0.314077 0.482876 0.519239 0.110 Uiso 1 1 calc R U . . .
H00G H 0.306273 0.587840 0.565322 0.110 Uiso 1 1 calc R U . . .
C00H C 0.7196(7) 0.7529(5) 0.7217(5) 0.0722(18) Uani 1 1 d . . . . .
H00H H 0.777557 0.803610 0.746340 0.087 Uiso 1 1 calc R U . . .
C00I C 0.7788(7) 0.1992(5) 0.6884(5) 0.0715(18) Uani 1 1 d . . . . .
H00I H 0.866213 0.210911 0.719287 0.086 Uiso 1 1 calc R U . . .
C00J C 0.6134(8) 0.0863(4) 0.6225(5) 0.075(2) Uani 1 1 d . . . . .
H00J H 0.585695 0.021792 0.606675 0.091 Uiso 1 1 calc R U . . .
C00K C 0.5925(8) 0.7720(5) 0.6786(5) 0.0726(19) Uani 1 1 d . . . . .
H00K H 0.562202 0.837291 0.671864 0.087 Uiso 1 1 calc R U . . .
C00L C 0.7439(8) 0.1036(5) 0.6655(5) 0.0775(19) Uani 1 1 d . . . . .
H00L H 0.805988 0.052053 0.678514 0.093 Uiso 1 1 calc R U . . .
C00M C -0.0223(9) 0.3061(6) 0.4545(7) 0.108(3) Uani 1 1 d . . . . .
H00M H -0.020786 0.374174 0.474453 0.162 Uiso 1 1 calc R U . . .
H00N H -0.111315 0.278996 0.455689 0.162 Uiso 1 1 calc R U . . .
H00O H -0.000255 0.302509 0.391515 0.162 Uiso 1 1 calc R U . . .
C00N C 0.0922(9) 0.1264(6) 0.4717(7) 0.122(4) Uani 1 1 d . . . . .
H00P H 0.129950 0.134989 0.414270 0.182 Uiso 1 1 calc R U . . .
H00Q H -0.000617 0.105174 0.457333 0.182 Uiso 1 1 calc R U . . .
H00R H 0.143596 0.077240 0.510098 0.182 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
Br2 Zn1 2.4103(9) . ?
Zn1 N1 2.140(5) . ?
Zn1 N4 2.151(5) . ?
Zn1 N3 2.162(5) . ?
Zn1 Br1 2.4107(9) . ?
S1 O1 1.486(6) . ?
S1 C00N 1.719(9) . ?
S1 C00M 1.778(8) . ?
N3 C00B 1.286(6) . ?
N3 N2 1.356(6) . ?
N2 C009 1.371(7) . ?
N4 C00D 1.298(7) . ?
N4 C00C 1.369(8) . ?
N1 C00I 1.340(7) . ?
N1 C009 1.355(7) . ?
C009 C00E 1.385(8) . ?
C00B C00C 1.473(8) . ?
C00B C00G 1.475(8) . ?
C00C C00F 1.383(8) . ?
C00D C00H 1.391(9) . ?
C00E C00J 1.382(9) . ?
C00F C00K 1.399(9) . ?
C00H C00K 1.349(10) . ?
C00I C00L 1.362(9) . ?
C00J C00L 1.374(10) . ?

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
N1 Zn1 N4 145.3(2) . . ?
N1 Zn1 N3 73.60(17) . . ?
N4 Zn1 N3 73.19(18) . . ?
N1 Zn1 Br2 102.50(14) . . ?
N4 Zn1 Br2 97.72(14) . . ?
N3 Zn1 Br2 109.13(13) . . ?
N1 Zn1 Br1 99.68(13) . . ?
N4 Zn1 Br1 97.68(14) . . ?
N3 Zn1 Br1 137.19(13) . . ?
Br2 Zn1 Br1 113.56(4) . . ?
O1 S1 C00N 106.5(4) . . ?
O1 S1 C00M 105.5(4) . . ?
C00N S1 C00M 99.7(4) . . ?
C00B N3 N2 122.5(5) . . ?
C00B N3 Zn1 121.2(4) . . ?
N2 N3 Zn1 116.0(3) . . ?
N3 N2 C009 116.3(5) . . ?
C00D N4 C00C 119.3(5) . . ?
C00D N4 Zn1 124.4(4) . . ?
C00C N4 Zn1 115.9(4) . . ?
C00I N1 C009 116.8(5) . . ?
C00I N1 Zn1 126.1(4) . . ?
C009 N1 Zn1 116.6(4) . . ?
N1 C009 N2 116.6(5) . . ?
N1 C009 C00E 122.5(5) . . ?
N2 C009 C00E 120.9(5) . . ?
N3 C00B C00C 112.3(5) . . ?
N3 C00B C00G 125.9(5) . . ?
C00C C00B C00G 121.8(5) . . ?
N4 C00C C00F 119.7(5) . . ?
N4 C00C C00B 116.4(5) . . ?
C00F C00C C00B 123.8(5) . . ?
N4 C00D C00H 124.4(6) . . ?
C00J C00E C009 117.9(6) . . ?
C00C C00F C00K 119.0(6) . . ?
C00K C00H C00D 117.1(6) . . ?
N1 C00I C00L 124.8(6) . . ?
C00L C00J C00E 120.6(6) . . ?
C00H C00K C00F 120.4(6) . . ?
C00I C00L C00J 117.4(6) . . ?

_refine_diff_density_max         1.723
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_AS_APP_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2452590'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-07-09 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         ?
_chemical_formula_sum            'C17 H18 O'
_chemical_formula_weight         238.31

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'

_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                   8.972(3)
_cell_length_b                   13.053(4)
_cell_length_c                   13.269(5)
_cell_angle_alpha                63.504(8)
_cell_angle_beta                 86.680(9)
_cell_angle_gamma                85.485(9)
_cell_volume                     1386.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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            32945
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4862
_reflns_number_gt                3874
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²+0.6325P] 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         4862
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_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
O001 O 0.63279(14) 0.38085(10) 0.12242(9) 0.0534(3) Uani 1 1 d . . . . .
H001 H 0.567219 0.422169 0.133808 0.080 Uiso 1 1 calc R U . . .
O002 O 0.43323(18) 0.55812(14) 0.10108(11) 0.0780(5) Uani 1 1 d . . . . .
H002 H 0.398539 0.584150 0.038017 0.117 Uiso 1 1 calc R U . . .
C003 C 0.62872(18) 0.26638(13) 0.21197(13) 0.0452(4) Uani 1 1 d . . . . .
C004 C 0.7314(2) 0.19267(14) 0.17039(14) 0.0511(4) Uani 1 1 d . . . . .
H00A H 0.689999 0.196488 0.102785 0.061 Uiso 1 1 calc R U . . .
H00B H 0.828326 0.225441 0.149921 0.061 Uiso 1 1 calc R U . . .
C005 C 0.47170(19) 0.22407(14) 0.24234(14) 0.0496(4) Uani 1 1 d . . . . .
C006 C 0.3333(2) 0.59034(15) 0.17270(14) 0.0528(4) Uani 1 1 d . . . . .
C007 C 0.2315(2) 0.77969(15) 0.12754(14) 0.0564(5) Uani 1 1 d . . . . .
C008 C 0.6784(2) 0.25603(14) 0.32390(14) 0.0499(4) Uani 1 1 d . . . . .
C009 C 0.3614(2) 0.70886(16) 0.15833(14) 0.0538(4) Uani 1 1 d . . . . .
C00A C 0.1718(2) 0.60561(16) 0.13969(14) 0.0563(5) Uani 1 1 d . . . . .
C00B C 0.5712(2) 0.20276(15) 0.40876(14) 0.0551(5) Uani 1 1 d . . . . .
C00C C 0.4422(2) 0.18361(14) 0.35798(15) 0.0549(4) Uani 1 1 d . . . . .
C00D C 0.1135(2) 0.71561(17) 0.11646(14) 0.0578(5) Uani 1 1 d . . . . .
C00E C 0.7537(2) 0.06783(15) 0.25467(15) 0.0568(5) Uani 1 1 d . . . . .
H00C H 0.792337 0.063671 0.323250 0.068 Uiso 1 1 calc R U . . .
H00D H 0.657389 0.033945 0.273234 0.068 Uiso 1 1 calc R U . . .
C00F C 0.8592(2) -0.00170(15) 0.21281(16) 0.0600(5) Uani 1 1 d . . . . .
H00E H 0.818669 -0.000411 0.146011 0.072 Uiso 1 1 calc R U . . .
H00F H 0.954495 0.033533 0.191628 0.072 Uiso 1 1 calc R U . . .
C00G C 0.3603(3) 0.49749(17) 0.29285(16) 0.0692(6) Uani 1 1 d . . . . .
H00G H 0.335574 0.424530 0.297373 0.083 Uiso 1 1 calc R U . . .
H00H H 0.466098 0.491852 0.307474 0.083 Uiso 1 1 calc R U . . .
C00H C 0.3663(2) 0.22160(18) 0.17248(19) 0.0675(5) Uani 1 1 d . . . . .
H00I H 0.386674 0.248593 0.095644 0.081 Uiso 1 1 calc R U . . .
C00I C 0.5981(3) 0.1785(2) 0.51979(17) 0.0772(7) Uani 1 1 d . . . . .
H00J H 0.527305 0.142988 0.576520 0.093 Uiso 1 1 calc R U . . .
C00J C 0.2726(3) 0.51660(17) 0.38484(16) 0.0692(6) Uani 1 1 d . . . . .
H00K H 0.305750 0.584681 0.386732 0.083 Uiso 1 1 calc R U . . .
H00L H 0.167594 0.530546 0.366454 0.083 Uiso 1 1 calc R U . . .
C00K C 0.8108(2) 0.28496(18) 0.34945(18) 0.0684(5) Uani 1 1 d . . . . .
H00M H 0.882679 0.320158 0.293536 0.082 Uiso 1 1 calc R U . . .
C00L C 0.8842(3) -0.12400(19) 0.2993(2) 0.0845(7) Uani 1 1 d . . . . .
H00N H 0.925311 -0.125905 0.365347 0.127 Uiso 1 1 calc R U . . .
H00O H 0.952532 -0.164172 0.269010 0.127 Uiso 1 1 calc R U . . .
H00P H 0.790635 -0.160110 0.318829 0.127 Uiso 1 1 calc R U . . .
C00M C 0.2894(3) 0.4171(2) 0.50006(18) 0.0845(7) Uani 1 1 d . . . . .
H00Q H 0.255649 0.349310 0.497969 0.101 Uiso 1 1 calc R U . . .
H00R H 0.394688 0.402774 0.517746 0.101 Uiso 1 1 calc R U . . .
C00N C 0.2319(4) 0.8928(2) 0.1117(2) 0.0957(9) Uani 1 1 d . . . . .
H00S H 0.144872 0.940333 0.091868 0.115 Uiso 1 1 calc R U . . .
C00O C 0.3051(3) 0.13788(19) 0.4037(2) 0.0788(7) Uani 1 1 d . . . . .
H00T H 0.284651 0.109128 0.480660 0.095 Uiso 1 1 calc R U . . .
C00P C -0.0353(3) 0.7469(3) 0.08607(19) 0.0987(10) Uani 1 1 d . . . . .
H00U H -0.076143 0.819954 0.070563 0.118 Uiso 1 1 calc R U . . .
C00Q C 0.7294(4) 0.2074(2) 0.5444(2) 0.0910(8) Uani 1 1 d . . . . .
H00V H 0.747935 0.191228 0.618462 0.109 Uiso 1 1 calc R U . . .
C00R C 0.2295(3) 0.1783(2) 0.2183(2) 0.0870(7) Uani 1 1 d . . . . .
H00W H 0.156423 0.177661 0.171648 0.104 Uiso 1 1 calc R U . . .
C00S C 0.8342(3) 0.2601(2) 0.4614(2) 0.0866(7) Uani 1 1 d . . . . .
H5 H 0.922660 0.279658 0.479841 0.104 Uiso 1 1 calc R U . . .
C00T C 0.2005(3) 0.1362(2) 0.3323(3) 0.0923(8) Uani 1 1 d . . . . .
H4 H 0.108581 0.105954 0.361828 0.111 Uiso 1 1 calc R U . . .
C00U C 0.4915(3) 0.7514(3) 0.1722(2) 0.0912(8) Uani 1 1 d . . . . .
H3 H 0.579464 0.705159 0.193072 0.109 Uiso 1 1 calc R U . . .
C00V C 0.2052(4) 0.4344(2) 0.59222(19) 0.0991(9) Uani 1 1 d . . . . .
H2 H 0.242456 0.498110 0.598643 0.149 Uiso 1 1 calc R U . . .
H00: H 0.218040 0.366440 0.662054 0.149 Uiso 1 1 calc R U . . .
H00 H 0.100858 0.449700 0.575200 0.149 Uiso 1 1 calc R U . . .
C00W C 0.0855(4) 0.5265(3) 0.1320(2) 0.0949(9) Uani 1 1 d . . . . .
H1 H 0.125060 0.453105 0.147370 0.114 Uiso 1 1 calc R U . . .
C00X C -0.1202(4) 0.6669(5) 0.0796(3) 0.1416(19) Uani 1 1 d . . . . .
H00X H -0.220121 0.686148 0.060426 0.170 Uiso 1 1 calc R U . . .
C00Y C -0.0610(5) 0.5595(5) 0.1008(3) 0.1391(18) Uani 1 1 d . . . . .
H00Y H -0.120649 0.507936 0.093983 0.167 Uiso 1 1 calc R U . . .
C00Z C 0.3607(7) 0.9329(3) 0.1254(3) 0.1407(19) Uani 1 1 d . . . . .
H00Z H 0.361558 1.008269 0.114773 0.169 Uiso 1 1 calc R U . . .
C010 C 0.4868(5) 0.8647(4) 0.1542(3) 0.1319(16) Uani 1 1 d . . . . .
H010 H 0.573731 0.894460 0.162277 0.158 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
O001 C003 1.4371(19) . ?
O002 C006 1.443(2) . ?
C003 C005 1.520(2) . ?
C003 C008 1.520(2) . ?
C003 C004 1.534(2) . ?
C004 C00E 1.515(2) . ?
C005 C00H 1.374(3) . ?
C005 C00C 1.398(2) . ?
C006 C00A 1.510(3) . ?
C006 C009 1.512(3) . ?
C006 C00G 1.531(2) . ?
C007 C009 1.389(3) . ?
C007 C00N 1.396(3) . ?
C007 C00D 1.452(3) . ?
C008 C00K 1.378(3) . ?
C008 C00B 1.399(3) . ?
C009 C00U 1.387(3) . ?
C00A C00W 1.381(3) . ?
C00A C00D 1.392(3) . ?
C00B C00I 1.394(3) . ?
C00B C00C 1.463(3) . ?
C00C C00O 1.394(3) . ?
C00D C00P 1.393(3) . ?
C00E C00F 1.511(2) . ?
C00F C00L 1.502(3) . ?
C00G C00J 1.517(3) . ?
C00H C00R 1.383(3) . ?
C00I C00Q 1.364(4) . ?
C00J C00M 1.507(3) . ?
C00K C00S 1.397(3) . ?
C00M C00V 1.493(3) . ?
C00N C00Z 1.359(5) . ?
C00O C00T 1.380(4) . ?
C00P C00X 1.375(6) . ?
C00Q C00S 1.371(4) . ?
C00R C00T 1.376(4) . ?
C00U C010 1.386(5) . ?
C00W C00Y 1.378(5) . ?
C00X C00Y 1.369(6) . ?
C00Z C010 1.345(6) . ?

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
O001 C003 C005 113.29(13) . . ?
O001 C003 C008 113.31(14) . . ?
C005 C003 C008 101.48(13) . . ?
O001 C003 C004 104.85(12) . . ?
C005 C003 C004 112.50(14) . . ?
C008 C003 C004 111.69(13) . . ?
C00E C004 C003 114.84(14) . . ?
C00H C005 C00C 120.98(18) . . ?
C00H C005 C003 128.40(17) . . ?
C00C C005 C003 110.61(15) . . ?
O002 C006 C00A 112.94(15) . . ?
O002 C006 C009 111.16(15) . . ?
C00A C006 C009 101.48(14) . . ?
O002 C006 C00G 105.70(14) . . ?
C00A C006 C00G 113.18(16) . . ?
C009 C006 C00G 112.58(16) . . ?
C009 C007 C00N 120.0(2) . . ?
C009 C007 C00D 108.70(16) . . ?
C00N C007 C00D 131.3(2) . . ?
C00K C008 C00B 120.33(17) . . ?
C00K C008 C003 129.15(17) . . ?
C00B C008 C003 110.40(16) . . ?
C00U C009 C007 119.7(2) . . ?
C00U C009 C006 129.7(2) . . ?
C007 C009 C006 110.59(17) . . ?
C00W C00A C00D 121.3(2) . . ?
C00W C00A C006 128.1(2) . . ?
C00D C00A C006 110.59(16) . . ?
C00I C00B C008 120.0(2) . . ?
C00I C00B C00C 131.32(19) . . ?
C008 C00B C00C 108.68(15) . . ?
C00O C00C C005 119.7(2) . . ?
C00O C00C C00B 131.86(19) . . ?
C005 C00C C00B 108.45(16) . . ?
C00A C00D C00P 119.8(2) . . ?
C00A C00D C007 108.53(16) . . ?
C00P C00D C007 131.7(2) . . ?
C00F C00E C004 113.64(15) . . ?
C00L C00F C00E 112.70(17) . . ?
C00J C00G C006 115.37(16) . . ?
C005 C00H C00R 118.9(2) . . ?
C00Q C00I C00B 119.4(2) . . ?
C00M C00J C00G 113.49(18) . . ?
C008 C00K C00S 118.4(2) . . ?
C00V C00M C00J 114.5(2) . . ?
C00Z C00N C007 119.3(3) . . ?
C00T C00O C00C 118.6(2) . . ?
C00X C00P C00D 118.3(3) . . ?
C00I C00Q C00S 120.7(2) . . ?
C00T C00R C00H 120.5(2) . . ?
C00Q C00S C00K 121.2(2) . . ?
C00R C00T C00O 121.3(2) . . ?
C010 C00U C009 118.2(3) . . ?
C00Y C00W C00A 118.0(3) . . ?
C00Y C00X C00P 121.4(3) . . ?
C00X C00Y C00W 121.2(3) . . ?
C010 C00Z C00N 120.7(3) . . ?
C00Z C010 C00U 122.1(3) . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.032



####################################################################### 
# 
# 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_AS_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2452591'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-07-09 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         ?
_chemical_formula_sum            'C19 H18 Cl2'
_chemical_formula_weight         317.23

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'

_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                   8.2970(8)
_cell_length_b                   9.0505(9)
_cell_length_c                   11.4465(11)
_cell_angle_alpha                93.075(2)
_cell_angle_beta                 97.902(2)
_cell_angle_gamma                111.839(2)
_cell_volume                     785.13(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.51

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17436
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             2676
_reflns_number_gt                2449
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0435P)²+0.2982P] 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         2676
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
C1 C 0.2560(2) 0.0931(2) 0.51060(14) 0.0484(4) Uani 1 1 d . . . . .
H1 H 0.239232 -0.004135 0.540515 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.36988(8) -0.01956(8) 0.32910(5) 0.0801(2) Uani 1 1 d . . . . .
Cl2 Cl -0.02577(7) 0.66323(6) 0.87854(4) 0.06544(19) Uani 1 1 d . . . . .
C4 C 0.3081(2) 0.3852(2) 0.41854(15) 0.0544(4) Uani 1 1 d . . . . .
H4 H 0.324955 0.482120 0.388175 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1905(2) 0.6069(2) 0.59862(16) 0.0521(4) Uani 1 1 d . . . . .
H5 H 0.233214 0.665292 0.537383 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1257(2) 0.6712(2) 0.68435(17) 0.0529(4) Uani 1 1 d . . . . .
H6 H 0.126242 0.773904 0.682109 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0601(2) 0.5815(2) 0.77349(15) 0.0463(4) Uani 1 1 d . . . . .
C8 C 0.0591(2) 0.42908(19) 0.78146(14) 0.0435(4) Uani 1 1 d . . . . .
H8 H 0.012906 0.370366 0.841685 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1468(2) 0.20535(18) 0.68529(13) 0.0383(3) Uani 1 1 d . . . . .
H9 H 0.029265 0.119900 0.674497 0.046 Uiso 1 1 calc R U . . .
C10 C 0.21746(19) 0.20991(19) 0.56955(13) 0.0414(4) Uani 1 1 d . . . . .
C11 C 0.24409(19) 0.3559(2) 0.52453(13) 0.0430(4) Uani 1 1 d . . . . .
C12 C 0.19130(19) 0.45440(19) 0.60462(14) 0.0420(4) Uani 1 1 d . . . . .
C13 C 0.12864(19) 0.36623(18) 0.69743(13) 0.0388(3) Uani 1 1 d . . . . .
C14 C 0.26642(19) 0.17399(17) 0.78927(12) 0.0363(3) Uani 1 1 d . . . . .
H14 H 0.286136 0.078668 0.761720 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1784(2) 0.1347(2) 0.89789(15) 0.0522(4) Uani 1 1 d . . . . .
H00F H 0.067543 0.043376 0.875780 0.063 Uiso 1 1 calc R U . . .
H15 H 0.152884 0.225082 0.926569 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2948(3) 0.0966(2) 0.99702(16) 0.0579(5) Uani 1 1 d . . . . .
H00K H 0.237059 0.077489 1.066069 0.070 Uiso 1 1 calc R U . . .
H00L H 0.310331 -0.000305 0.971190 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4719(3) 0.2315(2) 1.03050(15) 0.0589(5) Uani 1 1 d . . . . .
H17 H 0.545080 0.201078 1.090140 0.071 Uiso 1 1 calc R U . . .
H00J H 0.457426 0.325306 1.064572 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5624(2) 0.2722(3) 0.92334(17) 0.0602(5) Uani 1 1 d . . . . .
H00N H 0.590418 0.182872 0.895574 0.072 Uiso 1 1 calc R U . . .
H00O H 0.672031 0.364582 0.946354 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4467(2) 0.3084(2) 0.82274(15) 0.0503(4) Uani 1 1 d . . . . .
H00B H 0.432642 0.406700 0.846819 0.060 Uiso 1 1 calc R U . . .
H00E H 0.504740 0.324937 0.753762 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3207(2) 0.1257(2) 0.40521(15) 0.0538(4) Uani 1 1 d . . . . .
C3 C 0.3463(2) 0.2692(3) 0.35888(15) 0.0587(5) Uani 1 1 d . . . . .
H00M H 0.389001 0.287390 0.287812 0.070 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
C1 C10 1.382(2) . ?
C1 C2 1.389(2) . ?
Cl1 C2 1.7398(19) . ?
Cl2 C7 1.7414(17) . ?
C4 C3 1.377(3) . ?
C4 C11 1.390(2) . ?
C5 C6 1.381(3) . ?
C5 C12 1.388(2) . ?
C6 C7 1.382(3) . ?
C7 C8 1.385(2) . ?
C8 C13 1.386(2) . ?
C9 C10 1.517(2) . ?
C9 C13 1.520(2) . ?
C9 C14 1.550(2) . ?
C10 C11 1.395(2) . ?
C11 C12 1.463(2) . ?
C12 C13 1.403(2) . ?
C14 C19 1.518(2) . ?
C14 C15 1.520(2) . ?
C15 C16 1.525(2) . ?
C16 C17 1.502(3) . ?
C17 C18 1.517(3) . ?
C18 C19 1.525(2) . ?
C2 C3 1.384(3) . ?

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
C10 C1 C2 117.78(17) . . ?
C3 C4 C11 119.36(18) . . ?
C6 C5 C12 119.43(16) . . ?
C5 C6 C7 119.43(16) . . ?
C6 C7 C8 122.31(16) . . ?
C6 C7 Cl2 118.59(13) . . ?
C8 C7 Cl2 119.09(13) . . ?
C7 C8 C13 118.31(15) . . ?
C10 C9 C13 101.59(12) . . ?
C10 C9 C14 112.47(12) . . ?
C13 C9 C14 116.10(12) . . ?
C1 C10 C11 120.79(15) . . ?
C1 C10 C9 128.40(15) . . ?
C11 C10 C9 110.81(14) . . ?
C4 C11 C10 120.29(16) . . ?
C4 C11 C12 131.08(16) . . ?
C10 C11 C12 108.61(13) . . ?
C5 C12 C13 120.60(16) . . ?
C5 C12 C11 130.91(15) . . ?
C13 C12 C11 108.46(14) . . ?
C8 C13 C12 119.86(14) . . ?
C8 C13 C9 129.70(14) . . ?
C12 C13 C9 110.42(14) . . ?
C19 C14 C15 110.61(13) . . ?
C19 C14 C9 113.42(12) . . ?
C15 C14 C9 112.51(12) . . ?
C14 C15 C16 111.66(14) . . ?
C17 C16 C15 111.40(15) . . ?
C16 C17 C18 111.14(15) . . ?
C17 C18 C19 111.68(16) . . ?
C14 C19 C18 112.08(14) . . ?
C3 C2 C1 122.09(17) . . ?
C3 C2 Cl1 119.21(14) . . ?
C1 C2 Cl1 118.70(16) . . ?
C4 C3 C2 119.68(16) . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.030



####################################################################### 
# 
# 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_AS_Z_OET_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2452600'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H19 Br2 N3 O2 Zn'
_chemical_formula_weight         498.52

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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                   7.4524(4)
_cell_length_b                   10.4775(6)
_cell_length_c                   13.0859(8)
_cell_angle_alpha                101.879(2)
_cell_angle_beta                 94.101(2)
_cell_angle_gamma                108.999(2)
_cell_volume                     934.77(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.01

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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            21113
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_full        25.030
_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             3305
_reflns_number_gt                2950
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3305
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.69440(5) 0.03939(3) 0.33063(2) 0.05820(14) Uani 1 1 d . . . . .
Br2 Br 0.25048(4) 0.13933(3) 0.22350(2) 0.05704(14) Uani 1 1 d . . . . .
Zn1 Zn 0.54496(4) 0.20562(3) 0.32728(2) 0.03843(13) Uani 1 1 d . . . . .
O1 O 0.7758(3) 0.58285(19) 0.08864(13) 0.0483(5) Uani 1 1 d . . . . .
O2 O 1.0196(4) 0.7688(3) 0.4461(2) 0.0842(8) Uani 1 1 d . . . . .
H1BB H 1.069(7) 0.804(5) 0.513(4) 0.126 Uiso 1 1 d . U . . .
N1 N 0.5775(3) 0.3163(2) 0.47934(15) 0.0369(5) Uani 1 1 d . . . . .
N2 N 0.7925(3) 0.4880(2) 0.41944(16) 0.0434(5) Uani 1 1 d . . . . .
N3 N 0.7391(3) 0.4005(2) 0.31969(14) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.7041(3) 0.4448(2) 0.50082(18) 0.0357(5) Uani 1 1 d . . . . .
C2 C 0.7484(4) 0.5340(3) 0.60167(18) 0.0424(6) Uani 1 1 d . . . . .
H2 H 0.836175 0.624207 0.614873 0.051 Uiso 1 1 calc R U . . .
H1 H 0.876(5) 0.570(4) 0.423(2) 0.064 Uiso 1 1 d . U . . .
C3 C 0.6588(4) 0.4846(3) 0.6801(2) 0.0516(7) Uani 1 1 d . . . . .
H3 H 0.685305 0.541817 0.747902 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5297(5) 0.3513(3) 0.6598(2) 0.0555(7) Uani 1 1 d . . . . .
H4 H 0.469569 0.316973 0.713336 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4918(4) 0.2703(3) 0.5594(2) 0.0480(7) Uani 1 1 d . . . . .
H5 H 0.403806 0.180033 0.545279 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7984(4) 0.4548(3) 0.24350(19) 0.0408(6) Uani 1 1 d . . . . .
H6 H 0.867307 0.549768 0.259123 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7642(3) 0.3767(2) 0.13435(18) 0.0378(5) Uani 1 1 d . . . . .
C8 C 0.7415(4) 0.2357(3) 0.1053(2) 0.0477(7) Uani 1 1 d . . . . .
H8 H 0.747593 0.188437 0.157563 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7104(4) 0.1658(3) 0.0010(2) 0.0550(7) Uani 1 1 d . . . . .
H9 H 0.693304 0.071540 -0.017063 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7046(4) 0.2362(3) -0.0768(2) 0.0538(7) Uani 1 1 d . . . . .
H10 H 0.682884 0.188802 -0.147469 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7308(4) 0.3770(3) -0.0505(2) 0.0486(7) Uani 1 1 d . . . . .
H11 H 0.730258 0.424204 -0.103397 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7577(3) 0.4469(2) 0.05440(19) 0.0394(6) Uani 1 1 d . . . . .
C13 C 0.7778(4) 0.6634(3) 0.0119(2) 0.0468(6) Uani 1 1 d . . . . .
H00A H 0.656242 0.626029 -0.034941 0.056 Uiso 1 1 calc R U . . .
H00C H 0.879317 0.661269 -0.030168 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8116(5) 0.8097(3) 0.0714(3) 0.0603(8) Uani 1 1 d . . . . .
H00F H 0.824489 0.868258 0.022785 0.091 Uiso 1 1 calc R U . . .
H14 H 0.926884 0.842804 0.121563 0.091 Uiso 1 1 calc R U . . .
H00N H 0.704871 0.811573 0.107900 0.091 Uiso 1 1 calc R U . . .
C15 C 1.0728(6) 0.8526(4) 0.3760(3) 0.0852(11) Uani 1 1 d . . . . .
H00O H 1.060886 0.941165 0.403824 0.128 Uiso 1 1 calc R U . . .
H00P H 0.990705 0.808687 0.309323 0.128 Uiso 1 1 calc R U . . .
H00Q H 1.203501 0.865739 0.366247 0.128 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
Br1 Zn1 2.3586(4) . ?
Br2 Zn1 2.3099(4) . ?
Zn1 N1 2.0398(19) . ?
Zn1 N3 2.1105(19) . ?
O1 C12 1.360(3) . ?
O1 C13 1.437(3) . ?
O2 C15 1.389(4) . ?
N1 C1 1.327(3) . ?
N1 C5 1.357(3) . ?
N2 C1 1.370(3) . ?
N2 N3 1.378(3) . ?
N3 C6 1.282(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.363(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.363(4) . ?
C6 C7 1.451(3) . ?
C7 C8 1.396(4) . ?
C7 C12 1.404(3) . ?
C8 C9 1.373(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.383(3) . ?
C13 C14 1.499(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
N1 Zn1 N3 79.34(7) . . ?
N1 Zn1 Br2 118.01(6) . . ?
N3 Zn1 Br2 114.11(5) . . ?
N1 Zn1 Br1 106.93(6) . . ?
N3 Zn1 Br1 112.69(6) . . ?
Br2 Zn1 Br1 119.127(16) . . ?
C12 O1 C13 118.6(2) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Zn1 114.65(15) . . ?
C5 N1 Zn1 127.12(17) . . ?
C1 N2 N3 119.2(2) . . ?
C6 N3 N2 116.5(2) . . ?
C6 N3 Zn1 133.82(16) . . ?
N2 N3 Zn1 109.25(13) . . ?
N1 C1 N2 117.2(2) . . ?
N1 C1 C2 122.4(2) . . ?
N2 C1 C2 120.4(2) . . ?
C3 C2 C1 117.9(2) . . ?
C2 C3 C4 120.6(2) . . ?
C5 C4 C3 118.5(2) . . ?
N1 C5 C4 122.5(2) . . ?
N3 C6 C7 123.9(2) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 C6 123.0(2) . . ?
C12 C7 C6 118.4(2) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C10 119.6(3) . . ?
C9 C10 C11 120.6(3) . . ?
C12 C11 C10 119.9(3) . . ?
O1 C12 C11 124.7(2) . . ?
O1 C12 C7 115.2(2) . . ?
C11 C12 C7 120.1(2) . . ?
O1 C13 C14 107.2(2) . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.098



