# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20190627zh_znz1856_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1960644'
loop_
_audit_author_name
_audit_author_address
'Wei Liu'
;Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic
China
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-05-01 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            'C36 H51 Br6 N12 O12 Sb'
_chemical_formula_weight         1445.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_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'
'-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                   22.2753(9)
_cell_length_b                   22.2753(9)
_cell_length_c                   8.6405(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3712.9(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    225(2)
_cell_measurement_reflns_used    8802
_cell_measurement_theta_min      6.91
_cell_measurement_theta_max      54.00

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.169
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1154
_exptl_absorpt_correction_T_max  0.2520
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      225(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9875
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         6.913
_diffrn_reflns_theta_max         53.999
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             1452
_reflns_number_gt                1446
_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 2014/5 (Sheldrick, 2014)'
_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)+(0.0794P)²+92.0112P] 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         1452
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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
Sb01 Sb 0.666667 0.333333 0.333333 0.0185(3) Uani 1 6 d S T P . .
Br02 Br 0.71410(5) 0.45081(5) 0.15344(11) 0.0459(4) Uani 1 1 d . . . . .
O003 O 0.7938(2) 0.6394(3) 0.2768(5) 0.0311(11) Uani 1 1 d . . . . .
H003 H 0.816980 0.664619 0.203887 0.047 Uiso 0.5 1 calc R U P . .
O004 O 0.7044(3) 0.6132(3) 0.1186(5) 0.0314(11) Uani 1 1 d . . . . .
N005 N 0.7126(3) 0.5775(3) 0.5229(6) 0.0214(11) Uani 1 1 d . . . . .
N006 N 0.7683(3) 0.5655(3) 0.7120(6) 0.0250(12) Uani 1 1 d . . . . .
C007 C 0.7422(3) 0.5424(3) 0.5713(7) 0.0229(13) Uani 1 1 d . . . . .
H007 H 0.744512 0.507224 0.516325 0.027 Uiso 1 1 calc R U . . .
C008 C 0.6794(3) 0.5684(3) 0.3715(7) 0.0233(13) Uani 1 1 d . . . . .
H00A H 0.643600 0.581553 0.380002 0.028 Uiso 1 1 calc R U . . .
H00B H 0.656382 0.519239 0.343215 0.028 Uiso 1 1 calc R U . . .
C009 C 0.7292(3) 0.6105(3) 0.2436(7) 0.0239(13) Uani 1 1 d . . . . .
C00A C 0.7204(3) 0.6255(4) 0.6332(7) 0.0269(14) Uani 1 1 d . . . . .
H00C H 0.704404 0.657316 0.627194 0.032 Uiso 1 1 calc R U . . .
C00B C 0.7558(3) 0.6179(4) 0.7521(7) 0.0289(14) Uani 1 1 d . . . . .
H00D H 0.769188 0.643611 0.844523 0.035 Uiso 1 1 calc R U . . .
C00C C 0.8061(4) 0.5394(5) 0.8053(9) 0.0415(18) Uani 1 1 d . . . . .
H00E H 0.774991 0.491264 0.832523 0.062 Uiso 1 1 calc R U . . .
H00F H 0.823536 0.566775 0.898946 0.062 Uiso 1 1 calc R U . . .
H00G H 0.844673 0.542869 0.745709 0.062 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
Sb01 Br02 2.7594(9) 18_545 ?
Sb01 Br02 2.7595(9) 3_665 ?
Sb01 Br02 2.7596(9) . ?
Sb01 Br02 2.7596(9) 2_655 ?
Sb01 Br02 2.7596(9) 17 ?
Sb01 Br02 2.7597(9) 16_655 ?
O003 C009 1.281(8) . ?
O003 H003 0.8300 . ?
O004 C009 1.228(8) . ?
N005 C007 1.316(8) . ?
N005 C00A 1.378(8) . ?
N005 C008 1.467(8) . ?
N006 C007 1.335(8) . ?
N006 C00B 1.373(9) . ?
N006 C00C 1.480(9) . ?
C007 H007 0.9400 . ?
C008 C009 1.514(9) . ?
C008 H00A 0.9800 . ?
C008 H00B 0.9800 . ?
C00A C00B 1.356(10) . ?
C00A H00C 0.9400 . ?
C00B H00D 0.9400 . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C H00G 0.9700 . ?

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
Br02 Sb01 Br02 180.0 18_545 3_665 ?
Br02 Sb01 Br02 88.62(3) 18_545 . ?
Br02 Sb01 Br02 91.38(3) 3_665 . ?
Br02 Sb01 Br02 88.62(3) 18_545 2_655 ?
Br02 Sb01 Br02 91.38(3) 3_665 2_655 ?
Br02 Sb01 Br02 91.38(3) . 2_655 ?
Br02 Sb01 Br02 91.38(3) 18_545 17 ?
Br02 Sb01 Br02 88.62(3) 3_665 17 ?
Br02 Sb01 Br02 88.62(3) . 17 ?
Br02 Sb01 Br02 180.0 2_655 17 ?
Br02 Sb01 Br02 91.38(3) 18_545 16_655 ?
Br02 Sb01 Br02 88.62(3) 3_665 16_655 ?
Br02 Sb01 Br02 180.0 . 16_655 ?
Br02 Sb01 Br02 88.62(3) 2_655 16_655 ?
Br02 Sb01 Br02 91.38(3) 17 16_655 ?
C009 O003 H003 109.5 . . ?
C007 N005 C00A 109.6(5) . . ?
C007 N005 C008 124.7(5) . . ?
C00A N005 C008 125.6(5) . . ?
C007 N006 C00B 108.8(5) . . ?
C007 N006 C00C 124.7(6) . . ?
C00B N006 C00C 126.5(6) . . ?
N005 C007 N006 108.2(5) . . ?
N005 C007 H007 125.9 . . ?
N006 C007 H007 125.9 . . ?
N005 C008 C009 113.8(5) . . ?
N005 C008 H00A 108.8 . . ?
C009 C008 H00A 108.8 . . ?
N005 C008 H00B 108.8 . . ?
C009 C008 H00B 108.8 . . ?
H00A C008 H00B 107.7 . . ?
O004 C009 O003 126.3(6) . . ?
O004 C009 C008 117.7(6) . . ?
O003 C009 C008 116.0(5) . . ?
C00B C00A N005 106.4(6) . . ?
C00B C00A H00C 126.8 . . ?
N005 C00A H00C 126.8 . . ?
C00A C00B N006 107.0(6) . . ?
C00A C00B H00D 126.5 . . ?
N006 C00B H00D 126.5 . . ?
N006 C00C H00E 109.5 . . ?
N006 C00C H00F 109.5 . . ?
H00E C00C H00F 109.5 . . ?
N006 C00C H00G 109.5 . . ?
H00E C00C H00G 109.5 . . ?
H00F C00C H00G 109.5 . . ?

_refine_diff_density_max         2.317
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.172

