# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4-OPEAZnBr
_database_code_depnum_ccdc_archive 'CCDC 2208467'
loop_
_audit_author_name
_audit_author_address
'Jun Xing'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, 2(C9 H14 N O)'
_chemical_formula_sum            'C18 H28 Br4 N2 O2 Zn'
_chemical_formula_weight         689.43
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.70760(10)
_cell_length_b                   30.4277(5)
_cell_length_c                   10.5974(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.581(2)
_cell_angle_gamma                90
_cell_volume                     2485.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    299
_cell_measurement_theta_max      76.5870
_cell_measurement_theta_min      4.3640
_shelx_estimated_absorpt_T_max   0.466
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    9.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9028
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.915
_diffrn_reflns_theta_min         4.418
_diffrn_ambient_temperature      299
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  60.00   0.50    0.09    --  102.75 -57.00   0.00   50
  2  ω     31.00  56.00   0.50    0.09    --  102.75 -57.00  90.00   50
  3  ω     95.00 121.00   0.50    0.09    --  102.75  38.00  30.00   52
  4  ω    125.00 168.00   0.50    0.09    --  102.75  38.00  30.00   86
  5  ω    114.00 174.00   0.50    0.09    --  102.75  93.00  48.00  120
  6  ω    -10.00  22.00   0.50    0.05    --   48.16 -19.00   0.00   64
  7  ω    -19.00  23.00   0.50    0.05    --  -48.16  19.00  60.00   84
  8  ω   -108.00 -33.00   0.50    0.09    -- -104.00 120.00 127.00  150
  9  ω   -104.00 -48.00   0.50    0.09    -- -104.00  93.00  48.00  112
 10  ω    -64.00 -39.00   0.50    0.09    -- -104.00  57.00   0.00   50
 11  ω    -64.00 -32.00   0.50    0.09    -- -104.00  57.00-120.00   64
 12  ω    -78.00 -49.00   0.50    0.05    --  -48.16 -31.00 111.00   58
 13  ω   -114.00 -87.00   0.50    0.05    --  -48.16-125.00-120.00   54
 14  ω   -110.00 -75.00   0.50    0.05    --  -48.16-125.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1823938000
_diffrn_orient_matrix_UB_12      0.0205968000
_diffrn_orient_matrix_UB_13      0.0042810000
_diffrn_orient_matrix_UB_21      0.0154193000
_diffrn_orient_matrix_UB_22      0.0039830000
_diffrn_orient_matrix_UB_23      0.1446441000
_diffrn_orient_matrix_UB_31      0.0802333000
_diffrn_orient_matrix_UB_32      0.0460704000
_diffrn_orient_matrix_UB_33      -0.0144287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3718
_reflns_number_total             4395
_reflns_odcompleteness_completeness 90.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00120(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1228P)²+1.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1898
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00I(H00H,H00I), C00P(H00M,H00N), C00Q(H00Y,H), C00R(H00Z,HA)
1.b Aromatic/amide H refined with riding coordinates:
 C00A(H00D), C00C(H00E), C00F(H00F), C00G(H00G), C00H(H00R), C00J(H00S),
 C00K(H00T), C00L(H00U)
1.c Idealised Me refined as rotating group:
 N009(H00A,H00B,H00C), N00D(H00O,H00P,H00Q), C00M(H00J,H00K,H00L), C00O(H00V,
 H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br01 Br 0.98826(8) 0.55339(2) 0.66552(7) 0.0675(3) Uani 1 1 d . . . . .
Br02 Br 0.48677(8) 0.54430(2) 0.65847(7) 0.0698(3) Uani 1 1 d . . . . .
Br03 Br 0.73120(12) 0.54393(2) 0.98736(7) 0.0750(3) Uani 1 1 d . . . . .
Br04 Br 0.77472(12) 0.44282(2) 0.75293(7) 0.0772(3) Uani 1 1 d . . . . .
Zn05 Zn 0.74236(9) 0.52098(2) 0.77096(7) 0.0567(3) Uani 1 1 d . . . . .
O006 O 0.1464(6) 0.81521(13) 1.0874(5) 0.0693(11) Uani 1 1 d . . . . .
O007 O 0.6082(7) 0.79434(17) 0.2154(6) 0.0862(14) Uani 1 1 d . . . . .
C008 C 0.1500(7) 0.77250(16) 1.0471(5) 0.0496(11) Uani 1 1 d . . . . .
N009 N 0.2628(9) 0.56472(16) 0.9272(5) 0.0709(14) Uani 1 1 d . . . . .
H00A H 0.196468 0.559322 0.859704 0.085 Uiso 1 1 calc R U . . .
H00B H 0.212075 0.553927 0.995612 0.085 Uiso 1 1 calc R U . . .
H00C H 0.365819 0.552027 0.917522 0.085 Uiso 1 1 calc R U . . .
C00A C 0.2324(7) 0.75797(17) 0.9405(5) 0.0523(12) Uani 1 1 d . . . . .
H00D H 0.293985 0.777578 0.890681 0.063 Uiso 1 1 calc R U . . .
C00B C 0.6335(7) 0.75249(18) 0.2603(6) 0.0573(13) Uani 1 1 d . . . . .
C00C C 0.0627(8) 0.7428(2) 1.1203(5) 0.0608(14) Uani 1 1 d . . . . .
H00E H 0.008458 0.752346 1.193377 0.073 Uiso 1 1 calc R U . . .
N00D N 0.7815(10) 0.54533(17) 0.3769(7) 0.0832(17) Uani 1 1 d . . . . .
H00O H 0.860295 0.529992 0.334764 0.100 Uiso 1 1 calc R U . . .
H00P H 0.677574 0.533038 0.366167 0.100 Uiso 1 1 calc R U . . .
H00Q H 0.809128 0.545497 0.458651 0.100 Uiso 1 1 calc R U . . .
C00E C 0.1338(8) 0.68399(18) 0.9801(6) 0.0610(13) Uani 1 1 d . . . . .
C00F C 0.2233(8) 0.71385(18) 0.9077(6) 0.0602(13) Uani 1 1 d . . . . .
H00F H 0.278705 0.704225 0.835207 0.072 Uiso 1 1 calc R U . . .
C00G C 0.0543(8) 0.6996(2) 1.0878(7) 0.0665(15) Uani 1 1 d . . . . .
H00G H -0.006036 0.680110 1.138906 0.080 Uiso 1 1 calc R U . . .
C00H C 0.7270(8) 0.74233(19) 0.3665(6) 0.0589(13) Uani 1 1 d . . . . .
H00R H 0.781764 0.764342 0.412969 0.071 Uiso 1 1 calc R U . . .
C00I C 0.2862(10) 0.61326(19) 0.9418(8) 0.0754(18) Uani 1 1 d . . . . .
H00H H 0.348712 0.619222 1.019882 0.090 Uiso 1 1 calc R U . . .
H00I H 0.355060 0.624352 0.872642 0.090 Uiso 1 1 calc R U . . .
C00J C 0.7392(9) 0.6991(2) 0.4040(6) 0.0680(15) Uani 1 1 d . . . . .
H00S H 0.807273 0.692220 0.474213 0.082 Uiso 1 1 calc R U . . .
C00K C 0.5549(9) 0.7195(3) 0.1902(6) 0.0745(17) Uani 1 1 d . . . . .
H00T H 0.493868 0.726287 0.116637 0.089 Uiso 1 1 calc R U . . .
C00L C 0.5676(11) 0.6768(2) 0.2299(8) 0.084(2) Uani 1 1 d . . . . .
H00U H 0.517142 0.654724 0.181205 0.101 Uiso 1 1 calc R U . . .
C00M C 0.2459(12) 0.8457(2) 1.0198(10) 0.102(3) Uani 1 1 d . . . . .
H00J H 0.205039 0.846914 0.934033 0.152 Uiso 1 1 calc R U . . .
H00K H 0.365396 0.836771 1.021437 0.152 Uiso 1 1 calc R U . . .
H00L H 0.235297 0.874177 1.057835 0.152 Uiso 1 1 calc R U . . .
C00N C 0.6539(10) 0.6656(2) 0.3412(7) 0.0741(17) Uani 1 1 d . . . . .
C00O C 0.7038(14) 0.8289(2) 0.2754(11) 0.105(3) Uani 1 1 d . . . . .
H00V H 0.692048 0.855414 0.226762 0.157 Uiso 1 1 calc R U . . .
H00W H 0.824096 0.820915 0.281107 0.157 Uiso 1 1 calc R U . . .
H00X H 0.659480 0.833732 0.358607 0.157 Uiso 1 1 calc R U . . .
C00P C 0.1185(10) 0.6361(2) 0.9433(10) 0.088(2) Uani 1 1 d . . . . .
H00M H 0.042614 0.621424 1.002312 0.105 Uiso 1 1 calc R U . . .
H00N H 0.065356 0.634189 0.860179 0.105 Uiso 1 1 calc R U . . .
C00Q C 0.7770(15) 0.5923(3) 0.3276(9) 0.106(3) Uani 1 1 d . . . . .
H00Y H 0.891809 0.605022 0.336015 0.127 Uiso 1 1 calc R U . . .
H H 0.746384 0.591866 0.238628 0.127 Uiso 1 1 calc R U . . .
C00R C 0.6579(13) 0.6186(3) 0.3921(9) 0.096(3) Uani 1 1 d . . . . .
H00Z H 0.688865 0.619253 0.481045 0.115 Uiso 1 1 calc R U . . .
HA H 0.543065 0.605841 0.384147 0.115 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
Br01 Zn05 2.4199(9) . ?
Br02 Zn05 2.3995(10) . ?
Br03 Zn05 2.3996(10) . ?
Br04 Zn05 2.3991(10) . ?
O006 C008 1.369(6) . ?
O006 C00M 1.404(10) . ?
O007 C00B 1.373(7) . ?
O007 C00O 1.431(11) . ?
C008 C00A 1.374(7) . ?
C008 C00C 1.372(8) . ?
N009 H00A 0.8900 . ?
N009 H00B 0.8900 . ?
N009 H00C 0.8900 . ?
N009 C00I 1.496(7) . ?
C00A H00D 0.9300 . ?
C00A C00F 1.388(8) . ?
C00B C00H 1.366(9) . ?
C00B C00K 1.385(9) . ?
C00C H00E 0.9300 . ?
C00C C00G 1.361(9) . ?
N00D H00O 0.8900 . ?
N00D H00P 0.8900 . ?
N00D H00Q 0.8900 . ?
N00D C00Q 1.520(11) . ?
C00E C00F 1.379(9) . ?
C00E C00G 1.384(9) . ?
C00E C00P 1.511(8) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00R 0.9300 . ?
C00H C00J 1.377(9) . ?
C00I H00H 0.9700 . ?
C00I H00I 0.9700 . ?
C00I C00P 1.469(11) . ?
C00J H00S 0.9300 . ?
C00J C00N 1.381(10) . ?
C00K H00T 0.9300 . ?
C00K C00L 1.368(10) . ?
C00L H00U 0.9300 . ?
C00L C00N 1.391(11) . ?
C00M H00J 0.9600 . ?
C00M H00K 0.9600 . ?
C00M H00L 0.9600 . ?
C00N C00R 1.527(11) . ?
C00O H00V 0.9600 . ?
C00O H00W 0.9600 . ?
C00O H00X 0.9600 . ?
C00P H00M 0.9700 . ?
C00P H00N 0.9700 . ?
C00Q H00Y 0.9700 . ?
C00Q H 0.9700 . ?
C00Q C00R 1.402(12) . ?
C00R H00Z 0.9700 . ?
C00R HA 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 Zn05 Br01 107.04(4) . . ?
Br02 Zn05 Br03 110.58(4) . . ?
Br03 Zn05 Br01 111.01(4) . . ?
Br04 Zn05 Br01 106.53(4) . . ?
Br04 Zn05 Br02 109.82(4) . . ?
Br04 Zn05 Br03 111.68(4) . . ?
C008 O006 C00M 117.1(5) . . ?
C00B O007 C00O 117.3(6) . . ?
O006 C008 C00A 124.9(5) . . ?
O006 C008 C00C 115.9(5) . . ?
C00C C008 C00A 119.1(5) . . ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00I N009 H00A 109.5 . . ?
C00I N009 H00B 109.5 . . ?
C00I N009 H00C 109.5 . . ?
C008 C00A H00D 120.2 . . ?
C008 C00A C00F 119.6(5) . . ?
C00F C00A H00D 120.2 . . ?
O007 C00B C00K 115.3(6) . . ?
C00H C00B O007 124.6(6) . . ?
C00H C00B C00K 120.1(5) . . ?
C008 C00C H00E 119.5 . . ?
C00G C00C C008 121.0(5) . . ?
C00G C00C H00E 119.5 . . ?
H00O N00D H00P 109.5 . . ?
H00O N00D H00Q 109.5 . . ?
H00P N00D H00Q 109.5 . . ?
C00Q N00D H00O 109.5 . . ?
C00Q N00D H00P 109.5 . . ?
C00Q N00D H00Q 109.5 . . ?
C00F C00E C00G 117.5(5) . . ?
C00F C00E C00P 122.0(6) . . ?
C00G C00E C00P 120.6(6) . . ?
C00A C00F H00F 119.3 . . ?
C00E C00F C00A 121.5(5) . . ?
C00E C00F H00F 119.3 . . ?
C00C C00G C00E 121.3(5) . . ?
C00C C00G H00G 119.4 . . ?
C00E C00G H00G 119.4 . . ?
C00B C00H H00R 120.4 . . ?
C00B C00H C00J 119.2(6) . . ?
C00J C00H H00R 120.4 . . ?
N009 C00I H00H 109.4 . . ?
N009 C00I H00I 109.4 . . ?
H00H C00I H00I 108.0 . . ?
C00P C00I N009 111.3(6) . . ?
C00P C00I H00H 109.4 . . ?
C00P C00I H00I 109.4 . . ?
C00H C00J H00S 118.8 . . ?
C00H C00J C00N 122.4(6) . . ?
C00N C00J H00S 118.8 . . ?
C00B C00K H00T 120.2 . . ?
C00L C00K C00B 119.6(6) . . ?
C00L C00K H00T 120.2 . . ?
C00K C00L H00U 119.1 . . ?
C00K C00L C00N 121.7(7) . . ?
C00N C00L H00U 119.1 . . ?
O006 C00M H00J 109.5 . . ?
O006 C00M H00K 109.5 . . ?
O006 C00M H00L 109.5 . . ?
H00J C00M H00K 109.5 . . ?
H00J C00M H00L 109.5 . . ?
H00K C00M H00L 109.5 . . ?
C00J C00N C00L 116.6(6) . . ?
C00J C00N C00R 120.8(7) . . ?
C00L C00N C00R 122.5(7) . . ?
O007 C00O H00V 109.5 . . ?
O007 C00O H00W 109.5 . . ?
O007 C00O H00X 109.5 . . ?
H00V C00O H00W 109.5 . . ?
H00V C00O H00X 109.5 . . ?
H00W C00O H00X 109.5 . . ?
C00E C00P H00M 108.9 . . ?
C00E C00P H00N 108.9 . . ?
C00I C00P C00E 113.2(6) . . ?
C00I C00P H00M 108.9 . . ?
C00I C00P H00N 108.9 . . ?
H00M C00P H00N 107.8 . . ?
N00D C00Q H00Y 109.1 . . ?
N00D C00Q H 109.1 . . ?
H00Y C00Q H 107.8 . . ?
C00R C00Q N00D 112.5(8) . . ?
C00R C00Q H00Y 109.1 . . ?
C00R C00Q H 109.1 . . ?
C00N C00R H00Z 109.2 . . ?
C00N C00R HA 109.2 . . ?
C00Q C00R C00N 112.0(7) . . ?
C00Q C00R H00Z 109.2 . . ?
C00Q C00R HA 109.2 . . ?
H00Z C00R HA 107.9 . . ?

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
O006 C008 C00A C00F -178.5(6) . . . . ?
O006 C008 C00C C00G 178.6(6) . . . . ?
O007 C00B C00H C00J 178.2(6) . . . . ?
O007 C00B C00K C00L -177.7(7) . . . . ?
C008 C00A C00F C00E -0.4(10) . . . . ?
C008 C00C C00G C00E 0.2(11) . . . . ?
N009 C00I C00P C00E 170.1(7) . . . . ?
C00A C008 C00C C00G -1.2(9) . . . . ?
C00B C00H C00J C00N -2.9(10) . . . . ?
C00B C00K C00L C00N 1.7(12) . . . . ?
C00C C008 C00A C00F 1.2(9) . . . . ?
N00D C00Q C00R C00N -179.6(8) . . . . ?
C00F C00E C00G C00C 0.6(10) . . . . ?
C00F C00E C00P C00I 63.6(10) . . . . ?
C00G C00E C00F C00A -0.5(10) . . . . ?
C00G C00E C00P C00I -117.7(8) . . . . ?
C00H C00B C00K C00L 1.8(10) . . . . ?
C00H C00J C00N C00L 6.1(11) . . . . ?
C00H C00J C00N C00R -174.7(7) . . . . ?
C00J C00N C00R C00Q -101.3(10) . . . . ?
C00K C00B C00H C00J -1.2(9) . . . . ?
C00K C00L C00N C00J -5.5(12) . . . . ?
C00K C00L C00N C00R 175.3(8) . . . . ?
C00L C00N C00R C00Q 77.9(12) . . . . ?
C00M O006 C008 C00A -5.2(10) . . . . ?
C00M O006 C008 C00C 175.1(7) . . . . ?
C00O O007 C00B C00H 8.0(10) . . . . ?
C00O O007 C00B C00K -172.6(7) . . . . ?
C00P C00E C00F C00A 178.2(6) . . . . ?
C00P C00E C00G C00C -178.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.133
_oxdiff_exptl_absorpt_empirical_full_min 0.333
####################################################################### 
# 
# 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_PEAZnBr
_database_code_depnum_ccdc_archive 'CCDC 2208469'
loop_
_audit_author_name
_audit_author_address
'Jun Xing'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, 2(C8 H12 N)'
_chemical_formula_sum            'C16 H24 Br4 N2 Zn'
_chemical_formula_weight         629.38
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.6693(6)
_cell_length_b                   25.513(2)
_cell_length_c                   11.1451(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.455(3)
_cell_angle_gamma                90
_cell_volume                     2180.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    298.00
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      22.16
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    8.458
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.2717.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           30.0
_diffrn_source_power             1.5
_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                2773
_reflns_number_total             4444
_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         0.456
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.020
_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)+(0.0351P)²+1.9221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups, All N(H,H,H,H,H,H)
  groups
2. Restrained distances
 C9-C15 \\sim C15A-C9
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 N2-C16 \\sim N2-C16A
 with sigma of 0.02
 Br3A-Zn1 \\sim Br3-Zn1
 with sigma of 0.02
 Br2A-Zn1 \\sim Br2-Zn1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br2A \\sim Br2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 C15A, C16A, N2, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, N2, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn1, Br2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Br2, Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Br3A, Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Br3, Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16C)=Sof(H16D)=Sof(Br2A)=Sof(Br3A)=1-FVAR(1)
 Sof(Br3)=Sof(Br2)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C16(H16A,H16B), C15(H15A,H15B), C15A(H15C,H15D),
 C16A(H16C,H16D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C4(H4), C14(H14), C13(H13), C12(H12),
 C11(H11), C10(H10)
6.c Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10)
6.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2AA,H2AB,H2AC), N2(H2BD,H2BE,H2BF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br3 Br 0.7162(12) 0.5552(3) 0.5273(7) 0.0727(17) Uani 0.432(19) 1 d D . P A 1
Zn1 Zn 0.74375(8) 0.52455(2) 0.72909(6) 0.0611(2) Uani 1 1 d D . . . .
Br1 Br 0.49257(8) 0.55083(3) 0.83900(6) 0.0817(2) Uani 1 1 d . . . . .
Br4 Br 0.99708(8) 0.56019(3) 0.83193(6) 0.0811(2) Uani 1 1 d . . . . .
Br2 Br 0.7892(8) 0.4319(3) 0.7389(9) 0.0698(13) Uani 0.432(19) 1 d D U P A 1
N1 N 0.7496(7) 0.42680(17) 0.4267(4) 0.0762(13) Uani 1 1 d . . . . .
H1A H 0.816254 0.434271 0.364733 0.091 Uiso 1 1 calc R U . . .
H1B H 0.803941 0.436605 0.494537 0.091 Uiso 1 1 calc R U . . .
H1C H 0.648757 0.443856 0.418794 0.091 Uiso 1 1 calc R U . . .
C2 C 0.7589(6) 0.2527(2) 0.3746(5) 0.0613(14) Uani 1 1 d . . . . .
H2 H 0.715745 0.269974 0.306620 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7376(7) 0.1995(2) 0.3848(5) 0.0639(14) Uani 1 1 d . . . . .
H3 H 0.681652 0.181033 0.323058 0.077 Uiso 1 1 calc R U . . .
N2 N 0.2272(8) 0.44340(19) 0.8985(5) 0.0944(16) Uani 1 1 d D . . . .
H2AA H 0.285613 0.446864 0.968065 0.113 Uiso 0.432(19) 1 calc R U P A 1
H2AB H 0.115318 0.437128 0.912318 0.113 Uiso 0.432(19) 1 calc R U P A 1
H2AC H 0.236413 0.472799 0.856143 0.113 Uiso 0.432(19) 1 calc R U P A 1
H2BD H 0.172490 0.447718 0.967283 0.113 Uiso 0.568(19) 1 calc R U P A 2
H2BE H 0.155126 0.451452 0.837405 0.113 Uiso 0.568(19) 1 calc R U P A 2
H2BF H 0.320146 0.464260 0.897378 0.113 Uiso 0.568(19) 1 calc R U P A 2
C5 C 0.8812(7) 0.2007(2) 0.5743(5) 0.0689(15) Uani 1 1 d . . . . .
H5 H 0.924240 0.183260 0.642079 0.083 Uiso 1 1 calc R U . . .
C1 C 0.8443(6) 0.2811(2) 0.4647(5) 0.0562(13) Uani 1 1 d . . . . .
C6 C 0.9023(7) 0.2540(2) 0.5652(5) 0.0665(15) Uani 1 1 d . . . . .
H6 H 0.956669 0.272230 0.628022 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7980(7) 0.1732(2) 0.4854(6) 0.0703(15) Uani 1 1 d . . . . .
H4 H 0.782268 0.137233 0.492437 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7161(8) 0.3695(2) 0.4300(6) 0.0827(18) Uani 1 1 d . . . . .
H8A H 0.633332 0.362049 0.492087 0.099 Uiso 1 1 calc R U . . .
H8B H 0.664149 0.358623 0.353746 0.099 Uiso 1 1 calc R U . . .
C7 C 0.8759(7) 0.3392(2) 0.4535(6) 0.0761(17) Uani 1 1 d . . . . .
H7A H 0.931538 0.351793 0.527115 0.091 Uiso 1 1 calc R U . . .
H7B H 0.955742 0.345233 0.388765 0.091 Uiso 1 1 calc R U . . .
C9 C 0.2748(5) 0.30798(15) 0.7627(4) 0.0776(16) Uani 1 1 d DG . . . .
C14 C 0.2349(5) 0.2640(2) 0.8305(3) 0.0821(18) Uani 1 1 d G . . A .
H14 H 0.174740 0.267760 0.901359 0.099 Uiso 1 1 calc R U . . .
C13 C 0.2850(6) 0.21454(17) 0.7922(5) 0.095(2) Uani 1 1 d G . . A .
H13 H 0.258283 0.185140 0.837563 0.114 Uiso 1 1 calc R U . . .
C12 C 0.3749(6) 0.20898(17) 0.6863(5) 0.099(2) Uani 1 1 d G . . A .
H12 H 0.408391 0.175858 0.660693 0.119 Uiso 1 1 calc R U . . .
C11 C 0.4148(5) 0.2529(2) 0.6185(3) 0.095(2) Uani 1 1 d G . . A .
H11 H 0.474957 0.249196 0.547620 0.114 Uiso 1 1 calc R U . . .
C10 C 0.3647(5) 0.30242(19) 0.6567(4) 0.088(2) Uani 1 1 d G . . A .
H10 H 0.391415 0.331817 0.611414 0.105 Uiso 1 1 calc R U . . .
C16 C 0.302(2) 0.3983(5) 0.829(2) 0.079(5) Uani 0.432(19) 1 d D . P A 1
H16A H 0.306934 0.407606 0.744615 0.095 Uiso 0.432(19) 1 calc R U P A 1
H16B H 0.420288 0.391259 0.857808 0.095 Uiso 0.432(19) 1 calc R U P A 1
C15 C 0.199(2) 0.3524(6) 0.842(2) 0.091(6) Uani 0.432(19) 1 d D . P A 1
H15A H 0.079183 0.359691 0.816515 0.109 Uiso 0.432(19) 1 calc R U P A 1
H15B H 0.199606 0.341613 0.925079 0.109 Uiso 0.432(19) 1 calc R U P A 1
C15A C 0.218(2) 0.3665(5) 0.7756(12) 0.088(4) Uani 0.568(19) 1 d D . P A 2
H15C H 0.262979 0.386978 0.709896 0.106 Uiso 0.568(19) 1 calc R U P A 2
H15D H 0.091882 0.369015 0.773028 0.106 Uiso 0.568(19) 1 calc R U P A 2
C16A C 0.285(2) 0.3861(5) 0.8872(12) 0.085(4) Uani 0.568(19) 1 d D . P A 2
H16C H 0.411760 0.383969 0.889626 0.102 Uiso 0.568(19) 1 calc R U P A 2
H16D H 0.241203 0.365575 0.953014 0.102 Uiso 0.568(19) 1 calc R U P A 2
Br2A Br 0.7575(12) 0.4311(2) 0.7287(8) 0.1050(16) Uani 0.568(19) 1 d D U P A 2
Br3A Br 0.7363(10) 0.5547(3) 0.5240(5) 0.0830(16) Uani 0.568(19) 1 d D . P A 2


_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
Br3 Zn1 2.386(8) . ?
Zn1 Br1 2.4044(8) . ?
Zn1 Br4 2.4088(9) . ?
Zn1 Br2 2.391(7) . ?
Zn1 Br2A 2.387(6) . ?
Zn1 Br3A 2.411(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C8 1.484(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C2 C1 1.388(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(7) . ?
N2 H2AA 0.8900 . ?
N2 H2AB 0.8900 . ?
N2 H2AC 0.8900 . ?
N2 H2BD 0.8900 . ?
N2 H2BE 0.8900 . ?
N2 H2BF 0.8900 . ?
N2 C16 1.511(12) . ?
N2 C16A 1.534(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(7) . ?
C5 C4 1.360(8) . ?
C1 C6 1.380(7) . ?
C1 C7 1.507(7) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.467(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C9 C15 1.558(13) . ?
C9 C15A 1.562(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.422(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.425(13) . ?
C16A H16C 0.9700 . ?
C16A H16D 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
Br3 Zn1 Br1 109.6(2) . . ?
Br3 Zn1 Br4 112.1(2) . . ?
Br3 Zn1 Br2 112.1(3) . . ?
Br1 Zn1 Br4 107.41(3) . . ?
Br1 Zn1 Br3A 113.20(19) . . ?
Br4 Zn1 Br3A 109.27(19) . . ?
Br2 Zn1 Br1 111.7(2) . . ?
Br2 Zn1 Br4 103.68(17) . . ?
Br2A Zn1 Br1 108.4(2) . . ?
Br2A Zn1 Br4 110.0(2) . . ?
Br2A Zn1 Br3A 108.5(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
C8 N1 H1C 109.5 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.7(5) . . ?
C1 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
H2AA N2 H2AB 109.5 . . ?
H2AA N2 H2AC 109.5 . . ?
H2AB N2 H2AC 109.5 . . ?
H2BD N2 H2BE 109.5 . . ?
H2BD N2 H2BF 109.5 . . ?
H2BE N2 H2BF 109.5 . . ?
C16 N2 H2AA 109.5 . . ?
C16 N2 H2AB 109.5 . . ?
C16 N2 H2AC 109.5 . . ?
C16A N2 H2BD 109.5 . . ?
C16A N2 H2BE 109.5 . . ?
C16A N2 H2BF 109.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(5) . . ?
C2 C1 C7 121.8(5) . . ?
C6 C1 C2 117.5(5) . . ?
C6 C1 C7 120.7(5) . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 N1 112.3(5) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C1 C7 H7A 108.9 . . ?
C1 C7 H7B 108.9 . . ?
C8 C7 C1 113.4(5) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C15 101.0(8) . . ?
C14 C9 C15A 130.9(7) . . ?
C10 C9 C15 139.0(8) . . ?
C10 C9 C15A 108.7(7) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 N2 110.7(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C9 C15 H15A 109.9 . . ?
C9 C15 H15B 109.9 . . ?
C16 C15 C9 108.9(11) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C9 C15A H15C 109.9 . . ?
C9 C15A H15D 109.9 . . ?
H15C C15A H15D 108.3 . . ?
C16A C15A C9 108.7(9) . . ?
C16A C15A H15C 110.0 . . ?
C16A C15A H15D 109.9 . . ?
N2 C16A H16C 110.1 . . ?
N2 C16A H16D 110.1 . . ?
C15A C16A N2 107.9(9) . . ?
C15A C16A H16C 110.1 . . ?
C15A C16A H16D 110.1 . . ?
H16C C16A H16D 108.4 . . ?

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
N1 C8 C7 C1 176.5(5) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C2 C1 C6 C5 2.0(8) . . . . ?
C2 C1 C7 C8 55.7(7) . . . . ?
C3 C2 C1 C6 -1.6(7) . . . . ?
C3 C2 C1 C7 177.5(5) . . . . ?
N2 C16 C15 C9 176.8(10) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C6 C5 C4 C3 1.1(9) . . . . ?
C6 C1 C7 C8 -125.3(6) . . . . ?
C4 C5 C6 C1 -1.8(8) . . . . ?
C7 C1 C6 C5 -177.1(5) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C15A C16A N2 -179.6(8) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 C15 C16 148(2) . . . . ?
C14 C9 C15A C16A 63(2) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C15 C16 -30(3) . . . . ?
C10 C9 C15A C16A -123.7(16) . . . . ?
C15 C9 C14 C13 -178.5(10) . . . . ?
C15 C9 C10 C11 177.8(15) . . . . ?
C15A C9 C14 C13 172.2(8) . . . . ?
C15A C9 C10 C11 -173.8(6) . . . . ?

_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_4-MAPEAZnBr
_database_code_depnum_ccdc_archive 'CCDC 2208468'
loop_
_audit_author_name
_audit_author_address
'Jun Xing'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.02 svn.rb8f36f48 for OlexSys, GUI svn.r6436)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Zn, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 N2 Zn'
_chemical_formula_weight         657.43
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.8666(8)
_cell_length_b                   28.570(2)
_cell_length_c                   7.7802(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2415.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    298.00
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.53
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    7.638
_exptl_absorpt_correction_T_max  0.0269
_exptl_absorpt_correction_T_min  0.0083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1190 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.3086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25590
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.641
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3337
_reflns_number_total             4524
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         0.254
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.467(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.033
_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)+(0.0304P)²+0.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.533(16)
 0.467(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C12(H12A,H12B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C00B(H00D), C7(H7), C9(H9), C5(H5), C4(H4), C3(H3), C2(H2), C1(H1)
3.c Fitted hexagon refined as free rotating group:
 C6(C00B,C7,C8,C9,C5), C4(C3,C00C,C2,C1,C00A)
3.d Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00C), N1(H1A,H1B,H1C), C13(H13A,H13B,H13C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br00 Br 0.14909(8) 0.55517(3) 0.11733(11) 0.0751(2) Uani 1 1 d . . . . .
Br2 Br 0.26114(8) 0.43720(3) 0.30231(11) 0.0821(3) Uani 1 1 d . . . . .
Br Br 0.17830(8) 0.54118(3) 0.61737(11) 0.0844(3) Uani 1 1 d . . . . .
Br1 Br 0.47838(8) 0.54703(3) 0.32910(13) 0.0895(3) Uani 1 1 d . . . . .
Zn05 Zn 0.26898(8) 0.52058(3) 0.34466(11) 0.0696(2) Uani 1 1 d . . . . .
C00H C 0.4578(8) 0.1570(3) 0.2991(11) 0.096(3) Uani 1 1 d . . . . .
H00A H 0.416591 0.150190 0.405322 0.145 Uiso 1 1 calc R U . . .
H00B H 0.534353 0.140304 0.294735 0.145 Uiso 1 1 calc R U . . .
H00C H 0.406803 0.147628 0.204512 0.145 Uiso 1 1 calc R U . . .
C6 C 0.2301(6) 0.33206(15) 0.7673(7) 0.076(2) Uani 1 1 d G . . . .
C00B C 0.1462(4) 0.3020(2) 0.6900(6) 0.088(3) Uani 1 1 d G . . . .
H00D H 0.078356 0.314036 0.632144 0.106 Uiso 1 1 calc R U . . .
C7 C 0.1637(5) 0.2538(2) 0.6992(7) 0.084(3) Uani 1 1 d G . . . .
H7 H 0.107548 0.233703 0.647434 0.101 Uiso 1 1 calc R U . . .
C8 C 0.2651(6) 0.23580(15) 0.7856(7) 0.078(2) Uani 1 1 d G . . . .
C9 C 0.3490(4) 0.2659(2) 0.8629(6) 0.085(2) Uani 1 1 d G . . . .
H9 H 0.416816 0.253818 0.920773 0.102 Uiso 1 1 calc R U . . .
C5 C 0.3315(5) 0.31402(19) 0.8538(7) 0.085(2) Uani 1 1 d G . . . .
H5 H 0.387627 0.334151 0.905485 0.102 Uiso 1 1 calc R U . . .
C4 C 0.4207(4) 0.28908(15) 0.3445(6) 0.0727(19) Uani 1 1 d G . . . .
H4 H 0.365133 0.310184 0.392006 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3998(4) 0.24123(17) 0.3587(5) 0.0709(19) Uani 1 1 d G . . . .
H3 H 0.330206 0.230333 0.415578 0.085 Uiso 1 1 calc R U . . .
C00C C 0.4829(5) 0.20969(12) 0.2877(6) 0.071(2) Uani 1 1 d G . . . .
C2 C 0.5869(4) 0.22598(16) 0.2026(6) 0.072(2) Uani 1 1 d G . . . .
H2 H 0.642441 0.204874 0.155131 0.086 Uiso 1 1 calc R U . . .
C1 C 0.6078(4) 0.27382(18) 0.1885(6) 0.072(2) Uani 1 1 d G . . . .
H1 H 0.677371 0.284725 0.131558 0.086 Uiso 1 1 calc R U . . .
C00A C 0.5247(4) 0.30537(12) 0.2594(6) 0.0618(18) Uani 1 1 d G . . . .
N1 N 0.5720(7) 0.4335(2) 0.3871(8) 0.0813(19) Uani 1 1 d . . . . .
H1A H 0.630674 0.441091 0.312253 0.098 Uiso 1 1 calc R U . . .
H1B H 0.588468 0.446519 0.488386 0.098 Uiso 1 1 calc R U . . .
H1C H 0.499731 0.443796 0.348978 0.098 Uiso 1 1 calc R U . . .
C11 C 0.5674(8) 0.3815(3) 0.4065(10) 0.078(2) Uani 1 1 d . . . . .
H11A H 0.644530 0.370559 0.454617 0.094 Uiso 1 1 calc R U . . .
H11B H 0.502005 0.373257 0.485689 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5456(9) 0.3581(3) 0.2384(10) 0.084(2) Uani 1 1 d . . . . .
H10A H 0.615931 0.363256 0.164035 0.101 Uiso 1 1 calc R U . . .
H10B H 0.474080 0.371948 0.183665 0.101 Uiso 1 1 calc R U . . .
C12 C 0.1186(9) 0.3998(3) 0.8883(10) 0.085(3) Uani 1 1 d . . . . .
H12A H 0.141184 0.387651 1.000420 0.102 Uiso 1 1 calc R U . . .
H12B H 0.040209 0.386028 0.856840 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2838(9) 0.1833(3) 0.7963(13) 0.117(3) Uani 1 1 d . . . . .
H13A H 0.209694 0.168771 0.836856 0.175 Uiso 1 1 calc R U . . .
H13B H 0.349937 0.176594 0.874365 0.175 Uiso 1 1 calc R U . . .
H13C H 0.303802 0.171341 0.684427 0.175 Uiso 1 1 calc R U . . .
C15 C 0.2099(9) 0.3856(3) 0.7653(13) 0.102(3) Uani 1 1 d . . . . .
H15A H 0.287001 0.401166 0.790914 0.122 Uiso 1 1 calc R U . . .
H15B H 0.184040 0.395154 0.651308 0.122 Uiso 1 1 calc R U . . .
N2 N 0.1038(7) 0.4509(2) 0.9008(9) 0.090(2) Uani 1 1 d . . . . .
H2A H 0.080674 0.462236 0.799330 0.108 Uiso 1 1 calc R U . . .
H2B H 0.175078 0.463790 0.931531 0.108 Uiso 1 1 calc R U . . .
H2C H 0.046808 0.457555 0.979226 0.108 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
Br00 Zn05 2.4087(12) . ?
Br2 Zn05 2.4064(12) . ?
Br Zn05 2.4123(12) . ?
Br1 Zn05 2.4008(12) . ?
C00H H00A 0.9600 . ?
C00H H00B 0.9600 . ?
C00H H00C 0.9600 . ?
C00H C00C 1.531(8) . ?
C6 C00B 1.3900 . ?
C6 C5 1.3900 . ?
C6 C15 1.545(10) . ?
C00B H00D 0.9300 . ?
C00B C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.515(10) . ?
C9 H9 0.9300 . ?
C9 C5 1.3900 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C4 C00A 1.3900 . ?
C3 H3 0.9300 . ?
C3 C00C 1.3900 . ?
C00C C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C00A 1.3900 . ?
C00A C10 1.532(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C11 1.492(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.489(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C15 1.437(11) . ?
C12 N2 1.472(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?

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
Br00 Zn05 Br 108.95(5) . . ?
Br2 Zn05 Br00 106.65(4) . . ?
Br2 Zn05 Br 110.34(4) . . ?
Br1 Zn05 Br00 110.27(5) . . ?
Br1 Zn05 Br2 109.77(5) . . ?
Br1 Zn05 Br 110.78(5) . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00C C00H H00A 109.5 . . ?
C00C C00H H00B 109.5 . . ?
C00C C00H H00C 109.5 . . ?
C00B C6 C5 120.0 . . ?
C00B C6 C15 121.0(6) . . ?
C5 C6 C15 119.0(6) . . ?
C6 C00B H00D 120.0 . . ?
C7 C00B C6 120.0 . . ?
C7 C00B H00D 120.0 . . ?
C00B C7 H7 120.0 . . ?
C00B C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C13 120.0(6) . . ?
C9 C8 C13 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C5 C9 C8 120.0 . . ?
C5 C9 H9 120.0 . . ?
C6 C5 H5 120.0 . . ?
C9 C5 C6 120.0 . . ?
C9 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C00A 120.0 . . ?
C00A C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C00C 120.0 . . ?
C00C C3 H3 120.0 . . ?
C3 C00C C00H 119.9(5) . . ?
C2 C00C C00H 120.1(5) . . ?
C2 C00C C3 120.0 . . ?
C00C C2 H2 120.0 . . ?
C00C C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C00A 120.0 . . ?
C00A C1 H1 120.0 . . ?
C4 C00A C10 120.0(5) . . ?
C1 C00A C4 120.0 . . ?
C1 C00A C10 119.9(5) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C11 N1 H1A 109.5 . . ?
C11 N1 H1B 109.5 . . ?
C11 N1 H1C 109.5 . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 N1 111.3(6) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C00A C10 H10A 109.3 . . ?
C00A C10 H10B 109.3 . . ?
C11 C10 C00A 111.8(6) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
H12A C12 H12B 107.7 . . ?
C15 C12 H12A 108.8 . . ?
C15 C12 H12B 108.8 . . ?
C15 C12 N2 113.6(7) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C15 H15A 109.3 . . ?
C6 C15 H15B 109.3 . . ?
C12 C15 C6 111.8(7) . . ?
C12 C15 H15A 109.3 . . ?
C12 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C12 N2 H2A 109.5 . . ?
C12 N2 H2B 109.5 . . ?
C12 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

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
C00H C00C C2 C1 178.3(5) . . . . ?
C6 C00B C7 C8 0.0 . . . . ?
C00B C6 C5 C9 0.0 . . . . ?
C00B C6 C15 C12 76.9(9) . . . . ?
C00B C7 C8 C9 0.0 . . . . ?
C00B C7 C8 C13 179.7(6) . . . . ?
C7 C8 C9 C5 0.0 . . . . ?
C8 C9 C5 C6 0.0 . . . . ?
C5 C6 C00B C7 0.0 . . . . ?
C5 C6 C15 C12 -100.6(8) . . . . ?
C4 C3 C00C C00H -178.3(5) . . . . ?
C4 C3 C00C C2 0.0 . . . . ?
C4 C00A C10 C11 66.2(8) . . . . ?
C3 C4 C00A C1 0.0 . . . . ?
C3 C4 C00A C10 177.9(5) . . . . ?
C3 C00C C2 C1 0.0 . . . . ?
C00C C2 C1 C00A 0.0 . . . . ?
C2 C1 C00A C4 0.0 . . . . ?
C2 C1 C00A C10 -177.9(5) . . . . ?
C1 C00A C10 C11 -115.9(7) . . . . ?
C00A C4 C3 C00C 0.0 . . . . ?
N1 C11 C10 C00A -172.9(6) . . . . ?
C13 C8 C9 C5 -179.7(6) . . . . ?
C15 C6 C00B C7 -177.5(6) . . . . ?
C15 C6 C5 C9 177.5(6) . . . . ?
N2 C12 C15 C6 175.2(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.216 0.136 0.805 35.0 2.7 ?
2 0.216 0.864 0.305 35.0 2.7 ?
3 0.284 0.364 0.805 35.0 2.7 ?
4 0.716 0.636 0.305 35.0 2.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.533(16)
2 0.467(16)

