# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1945658'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H38 Br3 N O7 Zn'
_chemical_formula_weight         661.57

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.0180(12)
_cell_length_b                   14.0180(12)
_cell_length_c                   11.1505(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1897.6(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    6959
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.741
_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      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5315
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1621
_reflns_number_gt                1591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 4-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+70.7212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1621
_refine_ls_number_parameters     84
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.143
_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
Br1 Br 0.2390(4) 0.47641(10) 0.00054(15) 0.0181(4) Uani 1 1 d . . . . .
Zn1 Zn 0.3333 0.6667 0.0472(2) 0.0111(6) Uani 1 3 d S T P . .
O1W O 0.3333 0.6667 0.2329(14) 0.021(4) Uani 1 3 d S T P . .
H1WA H 0.3520 0.6135 0.2616 0.025 Uiso 0.125(7) 1 d R U P A 1
H1WB H 0.3865 0.7385 0.2616 0.025 Uiso 0.125(7) 1 d R U P A 1
H1WC H 0.3853 0.6464 0.2619 0.025 Uiso 0.208(7) 1 d R U P A 2
H1WD H 0.3536 0.7389 0.2619 0.025 Uiso 0.208(7) 1 d R U P A 2
O1 O 0.565(2) 0.7280(19) 0.426(3) 0.024(3) Uani 0.38(2) 1 d D U P A 1
O2 O 0.3881(17) 0.513(2) 0.385(3) 0.024(3) Uani 0.38(2) 1 d D U P A 1
C1 C 0.5816(18) 0.638(3) 0.409(3) 0.019(3) Uani 0.38(2) 1 d D U P A 1
H1A H 0.5850 0.6072 0.4876 0.023 Uiso 0.38(2) 1 calc R U P A 1
H1B H 0.6533 0.6636 0.3681 0.023 Uiso 0.38(2) 1 calc R U P A 1
C2 C 0.494(2) 0.550(3) 0.336(3) 0.019(3) Uani 0.38(2) 1 d D U P A 1
H2A H 0.4967 0.5773 0.2540 0.023 Uiso 0.38(2) 1 calc R U P A 1
H2B H 0.5073 0.4868 0.3313 0.023 Uiso 0.38(2) 1 calc R U P A 1
C3 C 0.308(2) 0.406(2) 0.349(4) 0.019(3) Uani 0.38(2) 1 d D U P A 1
H3A H 0.3058 0.3530 0.4088 0.023 Uiso 0.38(2) 1 calc R U P A 1
H3B H 0.3304 0.3897 0.2716 0.023 Uiso 0.38(2) 1 calc R U P A 1
C4 C 0.198(2) 0.389(3) 0.337(3) 0.019(3) Uani 0.38(2) 1 d D U P A 1
H4A H 0.1926 0.4195 0.2583 0.023 Uiso 0.38(2) 1 calc R U P A 1
H4B H 0.1453 0.3086 0.3343 0.023 Uiso 0.38(2) 1 calc R U P A 1
O3 O 0.4856(13) 0.6074(10) 0.356(2) 0.024(3) Uani 0.62(2) 1 d D U P A 2
O4 O 0.2700(10) 0.4413(15) 0.418(2) 0.024(3) Uani 0.62(2) 1 d D U P A 2
C7 C 0.4581(12) 0.4962(14) 0.383(2) 0.019(3) Uani 0.62(2) 1 d D U P A 2
H7A H 0.4665 0.4884 0.4700 0.023 Uiso 0.62(2) 1 calc R U P A 2
H7B H 0.5085 0.4780 0.3394 0.023 Uiso 0.62(2) 1 calc R U P A 2
C8 C 0.3420(14) 0.4194(14) 0.346(3) 0.019(3) Uani 0.62(2) 1 d D U P A 2
H8A H 0.3323 0.4302 0.2600 0.023 Uiso 0.62(2) 1 calc R U P A 2
H8B H 0.3242 0.3422 0.3574 0.023 Uiso 0.62(2) 1 calc R U P A 2
C9 C 0.1623(14) 0.3677(12) 0.381(3) 0.019(3) Uani 0.62(2) 1 d D U P A 2
H9A H 0.1349 0.2987 0.4271 0.023 Uiso 0.62(2) 1 calc R U P A 2
H9B H 0.1644 0.3496 0.2952 0.023 Uiso 0.62(2) 1 calc R U P A 2
C10 C 0.5945(15) 0.6792(14) 0.393(3) 0.019(3) Uani 0.62(2) 1 d D U P A 2
H10A H 0.6440 0.6620 0.3464 0.023 Uiso 0.62(2) 1 calc R U P A 2
H10B H 0.6014 0.6641 0.4785 0.023 Uiso 0.62(2) 1 calc R U P A 2
N1 N 0.3333 0.6667 0.5031(16) 0.016(4) Uani 1 3 d S T P . .
H1C H 0.3668 0.6263 0.4726 0.019 Uiso 0.125(7) 1 d R U P A 1
H1D H 0.3737 0.7405 0.4726 0.019 Uiso 0.125(7) 1 d R U P A 1
H1E H 0.2595 0.6332 0.4726 0.019 Uiso 0.125(7) 1 d R U P A 1
H1F H 0.3311 0.6010 0.4745 0.019 Uiso 0.208(7) 1 d R U P A 2
H1G H 0.3990 0.7301 0.4745 0.019 Uiso 0.208(7) 1 d R U P A 2
H1H H 0.2699 0.6689 0.4745 0.019 Uiso 0.208(7) 1 d R U P A 2
C5 C 0.3333 0.6667 0.638(2) 0.020(5) Uani 1 3 d S T P . .
C6 C 0.402(3) 0.613(3) 0.6838(13) 0.020(4) Uani 1 1 d . U . . .
H6A H 0.4704 0.6423 0.6370 0.030 Uiso 1 1 calc R U . . .
H6B H 0.3589 0.5332 0.6742 0.030 Uiso 1 1 calc R U . . .
H6C H 0.4204 0.6314 0.7687 0.030 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 2.3676(13) . ?
Zn1 O1W 2.071(16) . ?
Zn1 Br1 2.3675(13) 2_665 ?
Zn1 Br1 2.3676(13) 3_565 ?
O1 C4 1.403(14) 2_665 ?
O1 C1 1.414(14) . ?
O2 C3 1.406(14) . ?
O2 C2 1.413(14) . ?
C1 C2 1.471(14) . ?
C3 C4 1.445(14) . ?
C4 O1 1.403(14) 3_565 ?
O3 C10 1.405(13) . ?
O3 C7 1.437(13) . ?
O4 C9 1.398(13) . ?
O4 C8 1.436(14) . ?
C7 C8 1.492(13) . ?
C9 C10 1.435(12) 3_565 ?
C10 C9 1.435(12) 2_665 ?
N1 C5 1.50(3) . ?
C5 C6 1.573(17) 2_665 ?
C5 C6 1.573(17) 3_565 ?
C5 C6 1.573(17) . ?

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
O1W Zn1 Br1 102.69(6) . 2_665 ?
O1W Zn1 Br1 102.69(6) . . ?
Br1 Zn1 Br1 115.31(5) 2_665 . ?
O1W Zn1 Br1 102.69(6) . 3_565 ?
Br1 Zn1 Br1 115.31(5) 2_665 3_565 ?
Br1 Zn1 Br1 115.31(5) . 3_565 ?
C4 O1 C1 114(2) 2_665 . ?
C3 O2 C2 114.7(17) . . ?
O1 C1 C2 112.6(13) . . ?
O2 C2 C1 112.4(13) . . ?
O2 C3 C4 115.4(13) . . ?
O1 C4 C3 115.9(14) 3_565 . ?
C10 O3 C7 108.9(14) . . ?
C9 O4 C8 107.0(15) . . ?
O3 C7 C8 109.3(11) . . ?
O4 C8 C7 108.7(11) . . ?
O4 C9 C10 115.9(11) . 3_565 ?
O3 C10 C9 115.8(11) . 2_665 ?
N1 C5 C6 108.9(10) . 2_665 ?
N1 C5 C6 108.9(10) . 3_565 ?
C6 C5 C6 110.0(10) 2_665 3_565 ?
N1 C5 C6 108.9(10) . . ?
C6 C5 C6 110.0(10) 2_665 . ?
C6 C5 C6 110.0(10) 3_565 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WC O3 0.96 2.04 2.99(2) 168.6 .
O1W H1WA O2 0.96 2.20 3.13(4) 160.9 .
N1 H1C O2 0.96 2.01 2.94(3) 161.4 .
N1 H1F O4 0.96 2.06 2.98(2) 160.5 .

_refine_diff_density_max         0.926
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.196

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1945659'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H38 Br3 N O7 Zn'
_chemical_formula_weight         661.57

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

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.12190(10)
_cell_length_b                   14.12190(10)
_cell_length_c                   11.3624(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1962.40(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2447
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    5.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6535
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         33.914
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3259
_reflns_number_gt                2179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3259
_refine_ls_number_parameters     90
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.032
_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
Zn1 Zn 0.3333 0.6667 0.18968(7) 0.0414(3) Uani 1 3 d S T P . .
Br1 Br 0.23757(5) 0.47736(5) 0.14355(7) 0.0561(2) Uani 1 1 d . . . . .
N1 N 0.3333 0.6667 0.6499(7) 0.0414(15) Uani 1 3 d S T P . .
H1C H 0.4027 0.6998 0.6235 0.062 Uiso 1 1 d R U . . .
C3 C 0.5777(9) 0.6570(14) 0.514(2) 0.185(11) Uani 1 1 d . . . . .
H3A H 0.6431 0.6655 0.5516 0.222 Uiso 1 1 d R U . . .
H3B H 0.5954 0.6755 0.4317 0.222 Uiso 1 1 d DR U . . .
C4 C 0.5008(11) 0.5496(11) 0.5162(15) 0.114(4) Uani 1 1 d . . . . .
H4A H 0.5090 0.5202 0.5902 0.136 Uiso 1 1 calc R U . . .
H4B H 0.5191 0.5141 0.4543 0.136 Uiso 1 1 calc R U . . .
C1 C 0.3215(9) 0.4109(7) 0.5136(13) 0.100(4) Uani 1 1 d . . . . .
H1A H 0.3332 0.3863 0.5891 0.120 Uiso 1 1 calc R U . . .
H1B H 0.3383 0.3731 0.4532 0.120 Uiso 1 1 calc R U . . .
C2 C 0.6232(10) 0.8311(17) 0.5046(19) 0.166(9) Uani 1 1 d . . . . .
H2A H 0.6267 0.8165 0.4218 0.199 Uiso 1 1 d DR U . . .
H2B H 0.6966 0.8623 0.5363 0.199 Uiso 1 1 d R U . . .
C5 C 0.3333 0.6667 0.7833(7) 0.046(2) Uani 1 3 d S T P . .
C6 C 0.3897(7) 0.6051(7) 0.8245(5) 0.0615(17) Uani 1 1 d . . . . .
H6A H 0.3906 0.6040 0.9090 0.092 Uiso 1 1 calc R U . . .
H6B H 0.3507 0.5314 0.7953 0.092 Uiso 1 1 calc R U . . .
H6C H 0.4633 0.6408 0.7953 0.092 Uiso 1 1 calc R U . . .
O2 O 0.5576(5) 0.7332(5) 0.5588(8) 0.094(2) Uani 1 1 d . . . . .
O1 O 0.3929(6) 0.5168(6) 0.5042(10) 0.107(3) Uani 1 1 d . . . . .
O1W O 0.3333 0.6667 0.3735(5) 0.0552(17) Uani 1 3 d DS T P . .
H1WA H 0.361(12) 0.629(11) 0.401(7) 0.083 Uiso 0.6667 1 d D U P . .


_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 O1W 2.089(6) . ?
Zn1 Br1 2.3738(6) 2_665 ?
Zn1 Br1 2.3738(6) . ?
Zn1 Br1 2.3739(6) 3_565 ?
N1 C5 1.516(12) . ?
C3 O2 1.342(14) . ?
C3 C4 1.35(2) . ?
C4 O1 1.360(15) . ?
C1 O1 1.325(12) . ?
C1 C2 1.43(2) 3_565 ?
C2 O2 1.366(17) . ?
C2 C1 1.43(2) 2_665 ?
C5 C6 1.517(8) 3_565 ?
C5 C6 1.517(8) 2_665 ?
C5 C6 1.517(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Zn1 Br1 102.76(3) . 2_665 ?
O1W Zn1 Br1 102.76(3) . . ?
Br1 Zn1 Br1 115.27(2) 2_665 . ?
O1W Zn1 Br1 102.76(3) . 3_565 ?
Br1 Zn1 Br1 115.27(2) 2_665 3_565 ?
Br1 Zn1 Br1 115.27(2) . 3_565 ?
O2 C3 C4 121.2(12) . . ?
C3 C4 O1 120.9(11) . . ?
O1 C1 C2 117.9(10) . 3_565 ?
O2 C2 C1 115.9(10) . 2_665 ?
N1 C5 C6 108.0(4) . 3_565 ?
N1 C5 C6 108.0(4) . 2_665 ?
C6 C5 C6 110.9(4) 3_565 2_665 ?
N1 C5 C6 108.0(4) . . ?
C6 C5 C6 110.9(4) 3_565 . ?
C6 C5 C6 110.9(4) 2_665 . ?
C3 O2 C2 109.4(15) . . ?
C1 O1 C4 117.9(10) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.094

