# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_AS_FLU_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357526'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-08-26 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            'C26 H26 O'
_chemical_formula_weight         354.47

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                   5.3391(2)
_cell_length_b                   11.8521(5)
_cell_length_c                   15.6974(6)
_cell_angle_alpha                80.9430(10)
_cell_angle_beta                 87.1840(10)
_cell_angle_gamma                84.8440(10)
_cell_volume                     976.35(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.071
_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      299(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            22985
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.314
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3413
_reflns_number_gt                2853
_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)+(0.0783P)²+0.3191P] 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         3413
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.011
_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 0.9176(2) 0.42587(12) 0.22307(11) 0.0697(5) Uani 1 1 d . . . . .
C002 C 0.7024(3) 0.43057(14) 0.25105(11) 0.0423(4) Uani 1 1 d . . . . .
C003 C 0.4063(3) 0.66689(14) 0.08124(10) 0.0408(4) Uani 1 1 d . . . . .
C004 C 0.6064(3) 0.34236(13) 0.32175(11) 0.0391(4) Uani 1 1 d . . . . .
C005 C 0.5121(3) 0.52709(14) 0.21809(12) 0.0454(4) Uani 1 1 d . . . . .
H00A H 0.453119 0.566706 0.265787 0.054 Uiso 1 1 calc R U . . .
H00B H 0.368803 0.494515 0.198604 0.054 Uiso 1 1 calc R U . . .
C006 C 0.6073(3) 0.61569(14) 0.14396(11) 0.0416(4) Uani 1 1 d . . . . .
H006 H 0.746408 0.578906 0.112413 0.050 Uiso 1 1 calc R U . . .
C007 C 0.4581(3) 0.26083(13) 0.30010(11) 0.0407(4) Uani 1 1 d . . . . .
C008 C 0.5564(3) 0.81975(14) 0.13340(11) 0.0428(4) Uani 1 1 d . . . . .
C009 C 0.3792(3) 0.78613(14) 0.07566(10) 0.0417(4) Uani 1 1 d . . . . .
C00A C 0.6947(3) 0.72104(14) 0.17286(11) 0.0421(4) Uani 1 1 d . . . . .
C00B C 0.3456(3) 0.18682(15) 0.36590(13) 0.0497(5) Uani 1 1 d . . . . .
C00C C 0.2587(4) 0.61314(16) 0.03232(12) 0.0504(5) Uani 1 1 d . . . . .
H00C H 0.275818 0.533794 0.035691 0.061 Uiso 1 1 calc R U . . .
C00D C 0.8816(3) 0.73005(17) 0.22865(12) 0.0525(5) Uani 1 1 d . . . . .
H00D H 0.974768 0.664858 0.254875 0.063 Uiso 1 1 calc R U . . .
C00E C 0.6559(3) 0.34750(15) 0.40763(12) 0.0477(4) Uani 1 1 d . . . . .
C00F C 0.5435(4) 0.27141(17) 0.47313(12) 0.0545(5) Uani 1 1 d . . . . .
C00G C 0.4234(4) 0.25164(17) 0.20666(12) 0.0552(5) Uani 1 1 d . . . . .
H00E H 0.471962 0.174581 0.196986 0.083 Uiso 1 1 calc R U . . .
H00F H 0.526243 0.303447 0.170454 0.083 Uiso 1 1 calc R U . . .
H00G H 0.249934 0.271042 0.193110 0.083 Uiso 1 1 calc R U . . .
C00H C 0.3849(4) 0.19310(16) 0.45194(13) 0.0538(5) Uani 1 1 d . . . . .
C00I C 0.2046(4) 0.85094(17) 0.02159(12) 0.0542(5) Uani 1 1 d . . . . .
H00I H 0.186234 0.930321 0.017901 0.065 Uiso 1 1 calc R U . . .
C00J C 0.6019(4) 0.92723(16) 0.15101(13) 0.0569(5) Uani 1 1 d . . . . .
H00J H 0.508695 0.992820 0.125466 0.068 Uiso 1 1 calc R U . . .
C00K C 0.9281(4) 0.83762(19) 0.24493(13) 0.0612(5) Uani 1 1 d . . . . .
H00K H 1.055127 0.844551 0.281769 0.073 Uiso 1 1 calc R U . . .
C00L C 0.0587(4) 0.79640(19) -0.02663(12) 0.0600(5) Uani 1 1 d . . . . .
H00L H -0.059076 0.839340 -0.062889 0.072 Uiso 1 1 calc R U . . .
C00M C 0.0859(4) 0.67868(19) -0.02159(12) 0.0584(5) Uani 1 1 d . . . . .
H00M H -0.013108 0.643064 -0.054765 0.070 Uiso 1 1 calc R U . . .
C00N C 0.7886(4) 0.93451(19) 0.20726(14) 0.0656(6) Uani 1 1 d . . . . .
H00N H 0.820632 1.005810 0.219909 0.079 Uiso 1 1 calc R U . . .
C00O C 0.8288(5) 0.4324(2) 0.42808(17) 0.0750(7) Uani 1 1 d . . . . .
H00H H 0.745587 0.477081 0.468766 0.113 Uiso 1 1 calc R U . . .
H00O H 0.871909 0.482217 0.376100 0.113 Uiso 1 1 calc R U . . .
H00P H 0.979026 0.392117 0.452424 0.113 Uiso 1 1 calc R U . . .
C00P C 0.1752(5) 0.1015(2) 0.34219(19) 0.0808(7) Uani 1 1 d . . . . .
H00Q H 0.113856 0.128019 0.285439 0.121 Uiso 1 1 calc R U . . .
H00R H 0.035740 0.094443 0.383105 0.121 Uiso 1 1 calc R U . . .
H00S H 0.268374 0.028242 0.343027 0.121 Uiso 1 1 calc R U . . .
C00Q C 0.5935(6) 0.2754(3) 0.56678(15) 0.0882(8) Uani 1 1 d . . . . .
H00T H 0.728480 0.322822 0.569668 0.132 Uiso 1 1 calc R U . . .
H00U H 0.639055 0.199252 0.595619 0.132 Uiso 1 1 calc R U . . .
H00V H 0.444453 0.306685 0.594376 0.132 Uiso 1 1 calc R U . . .
C00R C 0.2504(5) 0.1158(2) 0.52253(17) 0.0886(8) Uani 1 1 d . . . . .
H00W H 0.071784 0.130633 0.516766 0.133 Uiso 1 1 calc R U . . .
H00$ H 0.295179 0.130781 0.577922 0.133 Uiso 1 1 calc R U . . .
H00: H 0.299062 0.037073 0.517543 0.133 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 C002 1.209(2) . ?
C002 C004 1.504(2) . ?
C002 C005 1.505(2) . ?
C003 C00C 1.385(2) . ?
C003 C009 1.397(2) . ?
C003 C006 1.513(2) . ?
C004 C007 1.394(2) . ?
C004 C00E 1.398(2) . ?
C005 C006 1.539(2) . ?
C006 C00A 1.512(2) . ?
C007 C00B 1.395(2) . ?
C007 C00G 1.509(2) . ?
C008 C00J 1.390(3) . ?
C008 C00A 1.400(2) . ?
C008 C009 1.463(2) . ?
C009 C00I 1.387(3) . ?
C00A C00D 1.381(3) . ?
C00B C00H 1.391(3) . ?
C00B C00P 1.518(3) . ?
C00C C00M 1.383(3) . ?
C00D C00K 1.385(3) . ?
C00E C00F 1.406(3) . ?
C00E C00O 1.505(3) . ?
C00F C00H 1.398(3) . ?
C00F C00Q 1.516(3) . ?
C00H C00R 1.518(3) . ?
C00I C00L 1.379(3) . ?
C00J C00N 1.381(3) . ?
C00K C00N 1.378(3) . ?
C00L C00M 1.380(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
O001 C002 C004 122.88(15) . . ?
O001 C002 C005 121.93(15) . . ?
C004 C002 C005 115.18(13) . . ?
C00C C003 C009 119.88(16) . . ?
C00C C003 C006 129.66(16) . . ?
C009 C003 C006 110.47(15) . . ?
C007 C004 C00E 121.51(16) . . ?
C007 C004 C002 118.81(15) . . ?
C00E C004 C002 119.59(15) . . ?
C002 C005 C006 115.37(13) . . ?
C00A C006 C003 102.15(13) . . ?
C00A C006 C005 114.16(14) . . ?
C003 C006 C005 113.44(13) . . ?
C004 C007 C00B 119.13(16) . . ?
C004 C007 C00G 120.35(16) . . ?
C00B C007 C00G 120.52(16) . . ?
C00J C008 C00A 120.58(17) . . ?
C00J C008 C009 130.78(17) . . ?
C00A C008 C009 108.63(15) . . ?
C00I C009 C003 120.29(17) . . ?
C00I C009 C008 131.23(16) . . ?
C003 C009 C008 108.47(15) . . ?
C00D C00A C008 120.03(17) . . ?
C00D C00A C006 129.71(16) . . ?
C008 C00A C006 110.25(15) . . ?
C00H C00B C007 120.32(17) . . ?
C00H C00B C00P 120.66(18) . . ?
C007 C00B C00P 119.00(19) . . ?
C00M C00C C003 119.33(18) . . ?
C00A C00D C00K 119.00(18) . . ?
C004 C00E C00F 118.57(16) . . ?
C004 C00E C00O 119.90(18) . . ?
C00F C00E C00O 121.52(18) . . ?
C00H C00F C00E 120.10(17) . . ?
C00H C00F C00Q 120.2(2) . . ?
C00E C00F C00Q 119.6(2) . . ?
C00B C00H C00F 120.25(17) . . ?
C00B C00H C00R 119.4(2) . . ?
C00F C00H C00R 120.3(2) . . ?
C00L C00I C009 119.26(18) . . ?
C00N C00J C008 118.56(19) . . ?
C00N C00K C00D 120.88(19) . . ?
C00I C00L C00M 120.60(18) . . ?
C00L C00M C00C 120.65(19) . . ?
C00K C00N C00J 120.92(19) . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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-Zn-Me_a
_database_code_depnum_ccdc_archive 'CCDC 2357528'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-08-26 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            'C60 H68 Br8 N12 S4 Zn4'
_chemical_formula_weight         1986.26

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'
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                   7.5800(18)
_cell_length_b                   12.603(3)
_cell_length_c                   19.172(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.335(7)
_cell_angle_gamma                90
_cell_volume                     1830.1(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      23.19

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.821
_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      297(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            48694
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3209
_reflns_number_gt                2220
_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+0.8146P] 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         3209
_refine_ls_number_parameters     205
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Br01 Br 1.01320(8) 0.42762(5) 0.61452(4) 0.0594(3) Uani 1 1 d . . . . .
Zn02 Zn 0.81487(8) 0.29448(5) 0.57686(3) 0.0445(2) Uani 1 1 d . . . . .
Br03 Br 0.93673(13) 0.13043(7) 0.55190(4) 0.0895(3) Uani 1 1 d . . . . .
S004 S 0.6199(3) 0.48084(14) 0.79231(10) 0.0698(5) Uani 1 1 d . . . . .
N005 N 0.6422(6) 0.3416(3) 0.4986(2) 0.0386(11) Uani 1 1 d . . . . .
N006 N 0.5764(6) 0.3023(3) 0.6290(2) 0.0386(11) Uani 1 1 d . . . . .
N007 N 0.4348(6) 0.3110(4) 0.5816(2) 0.0454(12) Uani 1 1 d D . . . .
C008 C 0.4737(8) 0.3443(4) 0.5143(3) 0.0407(13) Uani 1 1 d . . . . .
C009 C 0.5472(8) 0.2929(5) 0.6946(3) 0.0454(14) Uani 1 1 d . . . . .
C00A C 0.6841(8) 0.3723(5) 0.4332(3) 0.0497(16) Uani 1 1 d . . . . .
H00C H 0.801808 0.371132 0.421334 0.060 Uiso 1 1 calc R U . . .
C00B C 0.7062(7) 0.2842(5) 0.7423(3) 0.0464(15) Uani 1 1 d . . . . .
C00C C 0.3874(9) 0.4069(5) 0.4023(3) 0.0517(16) Uani 1 1 d . . . . .
H00D H 0.301249 0.429274 0.369684 0.062 Uiso 1 1 calc R U . . .
C00D C 0.5606(9) 0.4043(5) 0.3852(3) 0.0510(15) Uani 1 1 d . . . . .
H00E H 0.592912 0.424464 0.340880 0.061 Uiso 1 1 calc R U . . .
C00E C 0.3408(8) 0.3763(5) 0.4678(3) 0.0529(16) Uani 1 1 d . . . . .
H00F H 0.223616 0.377115 0.480359 0.063 Uiso 1 1 calc R U . . .
C00F C 0.8151(8) 0.1961(5) 0.7373(3) 0.0550(17) Uani 1 1 d . . . . .
H00G H 0.788486 0.144406 0.703931 0.066 Uiso 1 1 calc R U . . .
C00G C 0.3664(8) 0.2880(5) 0.7228(3) 0.0572(17) Uani 1 1 d . . . . .
H00H H 0.308002 0.354883 0.715248 0.086 Uiso 1 1 calc R U . . .
H00I H 0.375466 0.273208 0.771950 0.086 Uiso 1 1 calc R U . . .
H00J H 0.299726 0.232919 0.699391 0.086 Uiso 1 1 calc R U . . .
C00H C 0.7475(8) 0.3632(5) 0.7915(3) 0.0522(16) Uani 1 1 d . . . . .
C00I C 0.9631(9) 0.1845(6) 0.7817(4) 0.069(2) Uani 1 1 d . . . . .
H00K H 1.036144 0.125594 0.778044 0.082 Uiso 1 1 calc R U . . .
C00J C 0.8978(9) 0.3522(6) 0.8360(4) 0.0665(19) Uani 1 1 d . . . . .
H00L H 0.928309 0.404877 0.868264 0.080 Uiso 1 1 calc R U . . .
C00K C 1.0002(10) 0.2615(7) 0.8311(4) 0.072(2) Uani 1 1 d . . . . .
H00M H 1.096599 0.252347 0.862126 0.087 Uiso 1 1 calc R U . . .
C00L C 0.5765(12) 0.4966(6) 0.8845(4) 0.078(2) Uani 1 1 d . . . . .
H00N H 0.687988 0.495944 0.911199 0.094 Uiso 1 1 calc R U . . .
H00O H 0.521881 0.565242 0.891325 0.094 Uiso 1 1 calc R U . . .
C00M C 0.4588(14) 0.4118(7) 0.9123(5) 0.101(3) Uani 1 1 d . . . . .
H00P H 0.348170 0.411772 0.886088 0.152 Uiso 1 1 calc R U . . .
H00Q H 0.438531 0.425621 0.960542 0.152 Uiso 1 1 calc R U . . .
H00R H 0.514674 0.343892 0.907966 0.152 Uiso 1 1 calc R U . . .
H1N H 0.326(5) 0.327(5) 0.595(4) 0.08(2) Uiso 1 1 d 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
Br01 Zn02 2.3470(10) . ?
Zn02 N005 2.039(5) . ?
Zn02 N006 2.103(4) . ?
Zn02 Br03 2.3224(11) . ?
S004 C00H 1.771(7) . ?
S004 C00L 1.822(7) . ?
N005 C008 1.325(7) . ?
N005 C00A 1.361(7) . ?
N006 C009 1.292(7) . ?
N006 N007 1.381(7) . ?
N007 C008 1.401(7) . ?
C008 C00E 1.377(9) . ?
C009 C00B 1.487(8) . ?
C009 C00G 1.495(8) . ?
C00A C00D 1.348(9) . ?
C00B C00F 1.389(8) . ?
C00B C00H 1.397(9) . ?
C00C C00D 1.366(9) . ?
C00C C00E 1.373(9) . ?
C00F C00I 1.388(10) . ?
C00H C00J 1.403(9) . ?
C00I C00K 1.378(11) . ?
C00J C00K 1.388(10) . ?
C00L C00M 1.504(11) . ?

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
N005 Zn02 N006 78.31(17) . . ?
N005 Zn02 Br03 110.90(12) . . ?
N006 Zn02 Br03 119.76(13) . . ?
N005 Zn02 Br01 113.70(13) . . ?
N006 Zn02 Br01 111.88(13) . . ?
Br03 Zn02 Br01 116.41(4) . . ?
C00H S004 C00L 102.8(3) . . ?
C008 N005 C00A 117.7(5) . . ?
C008 N005 Zn02 115.9(4) . . ?
C00A N005 Zn02 126.4(4) . . ?
C009 N006 N007 119.2(5) . . ?
C009 N006 Zn02 130.0(4) . . ?
N007 N006 Zn02 110.6(3) . . ?
N006 N007 C008 116.3(5) . . ?
N005 C008 C00E 123.2(5) . . ?
N005 C008 N007 116.3(5) . . ?
C00E C008 N007 120.6(5) . . ?
N006 C009 C00B 116.1(5) . . ?
N006 C009 C00G 123.5(5) . . ?
C00B C009 C00G 120.4(5) . . ?
C00D C00A N005 122.1(6) . . ?
C00F C00B C00H 119.9(6) . . ?
C00F C00B C009 119.1(6) . . ?
C00H C00B C009 121.0(5) . . ?
C00D C00C C00E 119.9(6) . . ?
C00A C00D C00C 119.4(6) . . ?
C00C C00E C008 117.7(6) . . ?
C00I C00F C00B 120.7(7) . . ?
C00B C00H C00J 119.6(6) . . ?
C00B C00H S004 119.7(5) . . ?
C00J C00H S004 120.5(6) . . ?
C00K C00I C00F 119.0(7) . . ?
C00K C00J C00H 118.9(7) . . ?
C00I C00K C00J 121.9(7) . . ?
C00M C00L S004 113.5(6) . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357530'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Br2 N4 Zn'
_chemical_formula_sum            'C11 H10 Br2 N4 Zn'
_chemical_formula_weight         423.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6960(6)
_cell_length_b                   7.9855(6)
_cell_length_c                   11.6761(8)
_cell_angle_alpha                76.839(2)
_cell_angle_beta                 84.112(2)
_cell_angle_gamma                81.127(2)
_cell_volume                     688.66(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.572
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.7742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15893
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2217
_reflns_number_total             2410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+0.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C6(H6), C4(H4), C1(H1), C3(H3), C8(H8), C11(H11), C9(H9), C2(H2A),
 C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37448(4) 0.75744(3) 0.28536(2) 0.03730(10) Uani 1 1 d . . . . .
Br2 Br 0.12292(4) 0.87474(4) 0.17697(3) 0.05337(10) Uani 1 1 d . . . . .
Br1 Br 0.55310(4) 0.95852(3) 0.32348(3) 0.05599(11) Uani 1 1 d . . . . .
N3 N 0.3957(3) 0.4817(3) 0.33896(17) 0.0368(4) Uani 1 1 d . . . . .
N1 N 0.5605(3) 0.6533(3) 0.15617(18) 0.0380(5) Uani 1 1 d . . . . .
N4 N 0.2480(3) 0.6959(3) 0.46768(17) 0.0397(5) Uani 1 1 d . . . . .
N2 N 0.4819(3) 0.3912(3) 0.2623(2) 0.0480(5) Uani 1 1 d . . . . .
H2 H 0.479408 0.281509 0.272059 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3179(3) 0.4110(3) 0.4373(2) 0.0390(5) Uani 1 1 d . . . . .
H6 H 0.316909 0.291662 0.459751 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2328(3) 0.5270(3) 0.5106(2) 0.0375(5) Uani 1 1 d . . . . .
C5 C 0.5755(3) 0.4819(3) 0.1665(2) 0.0358(5) Uani 1 1 d . . . . .
C4 C 0.6797(3) 0.3951(4) 0.0879(2) 0.0455(6) Uani 1 1 d . . . . .
H4 H 0.686931 0.275453 0.097174 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6525(4) 0.7441(4) 0.0657(2) 0.0489(6) Uani 1 1 d . . . . .
H1 H 0.643777 0.863542 0.057821 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7711(4) 0.4916(4) -0.0035(3) 0.0531(7) Uani 1 1 d . . . . .
H3 H 0.842037 0.437597 -0.057630 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1418(3) 0.4688(4) 0.6174(2) 0.0477(6) Uani 1 1 d . . . . .
H8 H 0.133004 0.351460 0.645125 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1745(4) 0.8095(4) 0.5322(2) 0.0515(7) Uani 1 1 d . . . . .
H11 H 0.186498 0.926052 0.503831 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0649(4) 0.5890(5) 0.6815(2) 0.0565(8) Uani 1 1 d . . . . .
H9 H 0.002053 0.553388 0.753067 0.068 Uiso 1 1 calc R U . . .
C2 C 0.7585(4) 0.6693(4) -0.0158(3) 0.0567(7) Uani 1 1 d . . . . .
H2A H 0.820326 0.736203 -0.077569 0.068 Uiso 1 1 calc R U . . .
C10 C 0.0808(4) 0.7615(5) 0.6396(3) 0.0609(8) Uani 1 1 d . . . . .
H10 H 0.030139 0.844088 0.682202 0.073 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
Zn1 Br2 2.3730(4) . ?
Zn1 Br1 2.4079(4) . ?
Zn1 N3 2.133(2) . ?
Zn1 N1 2.186(2) . ?
Zn1 N4 2.229(2) . ?
N3 N2 1.338(3) . ?
N3 C6 1.290(3) . ?
N1 C5 1.334(3) . ?
N1 C1 1.341(3) . ?
N4 C7 1.347(3) . ?
N4 C11 1.332(3) . ?
N2 H2 0.8600 . ?
N2 C5 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.442(4) . ?
C7 C8 1.385(3) . ?
C5 C4 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.366(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C2 H2A 0.9300 . ?
C10 H10 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
Br2 Zn1 Br1 117.476(16) . . ?
N3 Zn1 Br2 111.64(6) . . ?
N3 Zn1 Br1 130.83(6) . . ?
N3 Zn1 N1 73.59(7) . . ?
N3 Zn1 N4 72.75(8) . . ?
N1 Zn1 Br2 102.86(6) . . ?
N1 Zn1 Br1 97.03(5) . . ?
N1 Zn1 N4 144.21(8) . . ?
N4 Zn1 Br2 100.51(6) . . ?
N4 Zn1 Br1 95.78(6) . . ?
N2 N3 Zn1 116.44(15) . . ?
C6 N3 Zn1 120.08(17) . . ?
C6 N3 N2 123.3(2) . . ?
C5 N1 Zn1 115.44(16) . . ?
C5 N1 C1 117.6(2) . . ?
C1 N1 Zn1 126.91(17) . . ?
C7 N4 Zn1 115.03(16) . . ?
C11 N4 Zn1 126.63(18) . . ?
C11 N4 C7 118.1(2) . . ?
N3 N2 H2 121.5 . . ?
N3 N2 C5 117.1(2) . . ?
C5 N2 H2 121.5 . . ?
N3 C6 H6 121.8 . . ?
N3 C6 C7 116.4(2) . . ?
C7 C6 H6 121.8 . . ?
N4 C7 C6 115.2(2) . . ?
N4 C7 C8 122.4(2) . . ?
C8 C7 C6 122.4(2) . . ?
N1 C5 N2 116.2(2) . . ?
N1 C5 C4 123.2(2) . . ?
N2 C5 C4 120.6(2) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 H4 121.2 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8 120.8 . . ?
N4 C11 H11 118.6 . . ?
N4 C11 C10 122.9(3) . . ?
C10 C11 H11 118.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10 120.9 . . ?

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
Zn1 N3 N2 C5 11.4(3) . . . . ?
Zn1 N3 C6 C7 -5.4(3) . . . . ?
Zn1 N1 C5 N2 -4.6(3) . . . . ?
Zn1 N1 C5 C4 176.15(19) . . . . ?
Zn1 N1 C1 C2 -175.9(2) . . . . ?
Zn1 N4 C7 C6 6.6(3) . . . . ?
Zn1 N4 C7 C8 -173.36(19) . . . . ?
Zn1 N4 C11 C10 172.4(2) . . . . ?
N3 N2 C5 N1 -4.3(3) . . . . ?
N3 N2 C5 C4 175.0(2) . . . . ?
N3 C6 C7 N4 -1.2(3) . . . . ?
N3 C6 C7 C8 178.8(2) . . . . ?
N1 C5 C4 C3 0.4(4) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N4 C7 C8 C9 -0.1(4) . . . . ?
N4 C11 C10 C9 0.6(5) . . . . ?
N2 N3 C6 C7 179.2(2) . . . . ?
N2 C5 C4 C3 -178.8(2) . . . . ?
C6 N3 N2 C5 -173.1(2) . . . . ?
C6 C7 C8 C9 179.9(2) . . . . ?
C7 N4 C11 C10 -1.3(4) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C5 N1 C1 C2 0.5(4) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?
C4 C3 C2 C1 -0.1(5) . . . . ?
C1 N1 C5 N2 178.7(2) . . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C11 N4 C7 C6 -179.0(2) . . . . ?
C11 N4 C7 C8 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2357527'
loop_
_audit_author_name
_audit_author_address
'Dipankar Srimani'
;IITGuwahati
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-08-26 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            'C22 H34 O'
_chemical_formula_weight         314.49

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      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                   11.736(4)
_cell_length_b                   6.162(2)
_cell_length_c                   27.346(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.424(11)
_cell_angle_gamma                90
_cell_volume                     1976.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6392
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.062
_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      297(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            33568
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3487
_reflns_number_gt                1906
_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)+(0.0964P)²+1.3500P] 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         3487
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.029
_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
O001 O 0.3644(2) 0.0978(5) 0.66788(10) 0.0658(9) Uani 1 1 d . . . . .
C002 C 0.2629(3) 0.2882(6) 0.72741(12) 0.0396(9) Uani 1 1 d . . . . .
C003 C 0.3132(3) 0.4592(6) 0.75412(13) 0.0415(9) Uani 1 1 d . . . . .
C004 C 0.2984(3) 0.2427(6) 0.67627(13) 0.0445(9) Uani 1 1 d . . . . .
C005 C 0.1807(3) 0.1533(6) 0.74783(14) 0.0451(10) Uani 1 1 d . . . . .
C006 C 0.2793(3) 0.4990(6) 0.80177(14) 0.0464(10) Uani 1 1 d . . . . .
C007 C 0.2456(3) 0.3815(6) 0.63565(13) 0.0493(10) Uani 1 1 d . . . . .
H00A H 0.253743 0.532914 0.644869 0.059 Uiso 1 1 calc R U . . .
H00B H 0.164711 0.349726 0.632487 0.059 Uiso 1 1 calc R U . . .
C008 C 0.2977(3) 0.3487(6) 0.58580(13) 0.0502(10) Uani 1 1 d . . . . .
H008 H 0.312122 0.192661 0.582891 0.060 Uiso 1 1 calc R U . . .
C009 C 0.1500(3) 0.1904(7) 0.79606(14) 0.0487(10) Uani 1 1 d . . . . .
C00A C 0.1978(3) 0.3643(7) 0.82269(13) 0.0496(10) Uani 1 1 d . . . . .
C00B C 0.2113(3) 0.6523(7) 0.52827(14) 0.0544(11) Uani 1 1 d . . . . .
C00C C 0.4058(3) 0.5936(7) 0.73230(15) 0.0572(11) Uani 1 1 d . . . . .
H00C H 0.379394 0.739959 0.727727 0.086 Uiso 1 1 calc R U . . .
H00D H 0.424618 0.533370 0.701287 0.086 Uiso 1 1 calc R U . . .
H00E H 0.472275 0.593059 0.753998 0.086 Uiso 1 1 calc R U . . .
C00D C 0.4055(3) 0.7027(7) 0.57416(15) 0.0590(11) Uani 1 1 d . . . . .
H00F H 0.368479 0.767804 0.602066 0.071 Uiso 1 1 calc R U . . .
C00E C 0.4128(3) 0.4594(7) 0.58253(15) 0.0571(11) Uani 1 1 d . . . . .
H00G H 0.457287 0.432555 0.612637 0.068 Uiso 1 1 calc R U . . .
H00H H 0.453131 0.394339 0.555976 0.068 Uiso 1 1 calc R U . . .
C00F C 0.2197(4) 0.4110(6) 0.54117(14) 0.0571(11) Uani 1 1 d . . . . .
H00I H 0.246302 0.334202 0.512864 0.068 Uiso 1 1 calc R U . . .
H00J H 0.143487 0.358556 0.546908 0.068 Uiso 1 1 calc R U . . .
C00G C 0.3313(3) 0.7488(7) 0.52798(15) 0.0591(11) Uani 1 1 d . . . . .
H00K H 0.324872 0.904718 0.523816 0.071 Uiso 1 1 calc R U . . .
H00L H 0.369420 0.691806 0.499937 0.071 Uiso 1 1 calc R U . . .
C00H C 0.1271(3) -0.0296(7) 0.71786(17) 0.0670(13) Uani 1 1 d . . . . .
H00M H 0.045596 -0.015659 0.717280 0.100 Uiso 1 1 calc R U . . .
H00N H 0.148917 -0.166272 0.732257 0.100 Uiso 1 1 calc R U . . .
H00O H 0.152838 -0.022710 0.685031 0.100 Uiso 1 1 calc R U . . .
C00I C 0.1379(4) 0.7774(7) 0.56371(16) 0.0688(13) Uani 1 1 d . . . . .
H00P H 0.127425 0.923603 0.552243 0.103 Uiso 1 1 calc R U . . .
H00Q H 0.175260 0.779217 0.595621 0.103 Uiso 1 1 calc R U . . .
H00R H 0.064977 0.707891 0.565479 0.103 Uiso 1 1 calc R U . . .
C00J C 0.0638(4) 0.0400(8) 0.81857(17) 0.0746(14) Uani 1 1 d . . . . .
H00S H 0.067690 0.056470 0.853505 0.112 Uiso 1 1 calc R U . . .
H00T H 0.080788 -0.107588 0.810290 0.112 Uiso 1 1 calc R U . . .
H00U H -0.011536 0.076072 0.806101 0.112 Uiso 1 1 calc R U . . .
C00K C 0.3325(4) 0.6873(7) 0.82985(15) 0.0674(13) Uani 1 1 d . . . . .
H00V H 0.290822 0.713658 0.858721 0.101 Uiso 1 1 calc R U . . .
H00W H 0.330199 0.814658 0.809602 0.101 Uiso 1 1 calc R U . . .
H00X H 0.410303 0.653285 0.839061 0.101 Uiso 1 1 calc R U . . .
C00L C 0.1619(4) 0.4059(9) 0.87437(15) 0.0800(15) Uani 1 1 d . . . . .
H00Y H 0.156707 0.270468 0.891462 0.120 Uiso 1 1 calc R U . . .
H00Z H 0.088937 0.476579 0.873358 0.120 Uiso 1 1 calc R U . . .
H010 H 0.217283 0.497155 0.891054 0.120 Uiso 1 1 calc R U . . .
C00M C 0.1550(4) 0.6731(9) 0.47683(17) 0.0920(17) Uani 1 1 d . . . . .
H011 H 0.144487 0.823757 0.468943 0.138 Uiso 1 1 calc R U . . .
H012 H 0.082351 0.601377 0.475895 0.138 Uiso 1 1 calc R U . . .
H013 H 0.203035 0.607168 0.453453 0.138 Uiso 1 1 calc R U . . .
C00N C 0.5240(4) 0.8042(9) 0.57096(19) 0.0900(17) Uani 1 1 d . . . . .
H014 H 0.516589 0.958202 0.566614 0.135 Uiso 1 1 calc R U . . .
H015 H 0.561638 0.743142 0.543670 0.135 Uiso 1 1 calc R U . . .
H016 H 0.568069 0.774871 0.600600 0.135 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 C004 1.210(4) . ?
C002 C003 1.399(5) . ?
C002 C005 1.407(5) . ?
C002 C004 1.503(5) . ?
C003 C006 1.400(5) . ?
C003 C00C 1.509(5) . ?
C004 C007 1.514(5) . ?
C005 C009 1.401(5) . ?
C005 C00H 1.514(5) . ?
C006 C00A 1.406(5) . ?
C006 C00K 1.512(5) . ?
C007 C008 1.531(5) . ?
C008 C00E 1.520(5) . ?
C008 C00F 1.543(5) . ?
C009 C00A 1.400(5) . ?
C009 C00J 1.522(5) . ?
C00A C00L 1.513(5) . ?
C00B C00G 1.529(5) . ?
C00B C00F 1.530(5) . ?
C00B C00I 1.532(5) . ?
C00B C00M 1.534(6) . ?
C00D C00E 1.519(6) . ?
C00D C00G 1.530(6) . ?
C00D C00N 1.531(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
C003 C002 C005 121.3(3) . . ?
C003 C002 C004 119.9(3) . . ?
C005 C002 C004 118.7(3) . . ?
C002 C003 C006 119.2(3) . . ?
C002 C003 C00C 120.2(3) . . ?
C006 C003 C00C 120.6(3) . . ?
O001 C004 C002 121.3(3) . . ?
O001 C004 C007 121.5(3) . . ?
C002 C004 C007 117.2(3) . . ?
C009 C005 C002 119.0(3) . . ?
C009 C005 C00H 120.9(3) . . ?
C002 C005 C00H 120.1(3) . . ?
C003 C006 C00A 120.0(3) . . ?
C003 C006 C00K 118.6(3) . . ?
C00A C006 C00K 121.3(4) . . ?
C004 C007 C008 114.4(3) . . ?
C00E C008 C007 112.5(3) . . ?
C00E C008 C00F 110.0(3) . . ?
C007 C008 C00F 115.2(3) . . ?
C00A C009 C005 120.1(3) . . ?
C00A C009 C00J 121.0(4) . . ?
C005 C009 C00J 118.9(4) . . ?
C009 C00A C006 120.3(3) . . ?
C009 C00A C00L 119.6(4) . . ?
C006 C00A C00L 120.1(4) . . ?
C00G C00B C00F 109.2(3) . . ?
C00G C00B C00I 110.5(3) . . ?
C00F C00B C00I 112.1(3) . . ?
C00G C00B C00M 108.9(3) . . ?
C00F C00B C00M 108.3(4) . . ?
C00I C00B C00M 107.8(4) . . ?
C00E C00D C00G 109.5(3) . . ?
C00E C00D C00N 111.5(4) . . ?
C00G C00D C00N 111.3(4) . . ?
C00D C00E C008 114.0(3) . . ?
C00B C00F C008 117.0(3) . . ?
C00B C00G C00D 114.6(3) . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.064



