# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_XM-65
_database_code_depnum_ccdc_archive 'CCDC 1983256'
loop_
_audit_author_name
_audit_author_address
'Xiao-Gang Yang'
;Luoyang Normal University
China
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C40 H22 Br2 N4 O8 Zn2'
_chemical_formula_sum            'C40 H22 Br2 N4 O8 Zn2'
_chemical_formula_weight         977.24
_chemical_oxdiff_formula         C1H1O1N1Zn1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1741(10)
_cell_length_b                   10.1742(10)
_cell_length_c                   17.9893(13)
_cell_angle_alpha                77.504(7)
_cell_angle_beta                 86.836(7)
_cell_angle_gamma                87.221(8)
_cell_volume                     1814.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      26.1530
_cell_measurement_theta_min      4.0310
_exptl_absorpt_coefficient_mu    3.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.7890
_exptl_crystal_description       block
_exptl_crystal_F_000             968.5630
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15222
_diffrn_reflns_theta_full        28.3848
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      293(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.8354
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -38.00   1.00    8.00    --  -13.80-178.00-180.00   29
  2  ω    -46.00   3.00   1.00    8.00    --  -13.80 -38.00-150.00   49
  3  ω    -11.00  21.00   1.00    8.00    --  -13.80 -99.00 -60.00   32
  4  ω    -84.00 -35.00   1.00    8.00    --  -13.80-178.00-120.00   49
  5  ω    -15.00  20.00   1.00    8.00    --  -13.80 -99.00  60.00   35
  6  ω     22.00  61.00   1.00    8.00    --   14.82  57.00-120.00   39
  7  ω     -1.00  82.00   1.00    8.00    --   14.82  57.00-180.00   83
  8  ω    -47.00  42.00   1.00    8.00    --   14.82 -77.00  60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0402970000
_diffrn_orient_matrix_UB_12      0.0530383000
_diffrn_orient_matrix_UB_13      0.0036191000
_diffrn_orient_matrix_UB_21      -0.0509620000
_diffrn_orient_matrix_UB_22      0.0477061000
_diffrn_orient_matrix_UB_23      -0.0137037000
_diffrn_orient_matrix_UB_31      -0.0257168000
_diffrn_orient_matrix_UB_32      -0.0041528000
_diffrn_orient_matrix_UB_33      0.0378624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4678
_reflns_number_total             7601
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.8699
_refine_diff_density_min         -1.0708
_refine_diff_density_rms         0.3074
_refine_ls_d_res_high            0.7475
_refine_ls_d_res_low             6.2828
_refine_ls_goodness_of_fit_ref   1.0702
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.0702
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1296P)²+0.4750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2472
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C14(H14), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Br1 Br 0.68812(11) -0.14922(9) -0.11138(5) 0.0523(3) Uani 1.000000 .
Br2 Br 0.29857(11) -0.12959(9) 0.40338(5) 0.0520(3) Uani 1.000000 .
Zn1 Zn 0.68722(9) 0.37877(9) 0.17273(4) 0.0291(3) Uani 1.000000 .
Zn2 Zn 0.30392(9) 0.39824(9) 0.68310(4) 0.0287(3) Uani 1.000000 .
O1 O 0.6388(6) 0.3090(6) 0.0861(3) 0.0442(15) Uani 1.000000 .
O2 O 0.7350(11) 0.1097(8) 0.1193(4) 0.105(4) Uani 1.000000 .
O3 O 0.4192(7) 0.4453(6) -0.1499(3) 0.0547(18) Uani 1.000000 .
O4 O 0.4211(6) 0.3097(6) -0.2327(3) 0.0458(16) Uani 1.000000 .
O5 O 0.5637(6) 0.2979(6) 0.2599(3) 0.0397(14) Uani 1.000000 .
O6 O 0.6024(7) 0.4235(6) 0.3436(3) 0.0494(17) Uani 1.000000 .
O7 O 0.2743(12) 0.1317(9) 0.6353(4) 0.119(4) Uani 1.000000 .
O8 O 0.3662(6) 0.3268(6) 0.5964(3) 0.0468(16) Uani 1.000000 .
N1 N 0.8536(7) 0.4975(7) 0.1197(4) 0.0435(18) Uani 1.000000 .
N2 N 0.8510(7) 0.2768(8) 0.2317(4) 0.0407(18) Uani 1.000000 .
N3 N 0.1341(7) 0.5127(7) 0.6292(4) 0.0411(18) Uani 1.000000 .
N4 N 0.1385(7) 0.2953(7) 0.7424(3) 0.0382(17) Uani 1.000000 .
C1 C 0.6317(8) 0.1633(8) 0.0028(4) 0.0299(17) Uani 1.000000 .
C2 C 0.5595(7) 0.2579(7) -0.0484(4) 0.0258(16) Uani 1.000000 .
C3 C 0.5253(7) 0.2320(8) -0.1169(4) 0.0276(17) Uani 1.000000 .
C4 C 0.5602(8) 0.1082(8) -0.1352(4) 0.0305(18) Uani 1.000000 .
C5 C 0.6324(8) 0.0166(8) -0.0848(4) 0.0326(18) Uani 1.000000 .
C6 C 0.6736(8) 0.0415(8) -0.0157(4) 0.0332(18) Uani 1.000000 .
C7 C 0.6752(9) 0.1977(10) 0.0752(4) 0.043(2) Uani 1.000000 .
C8 C 0.4483(8) 0.3395(9) -0.1717(4) 0.0308(18) Uani 1.000000 .
C9 C 0.4763(8) 0.2333(8) 0.3855(4) 0.0286(17) Uani 1.000000 .
C10 C 0.4474(8) 0.2637(7) 0.4566(4) 0.0278(17) Uani 1.000000 .
C11 C 0.3717(8) 0.1773(8) 0.5120(4) 0.0307(18) Uani 1.000000 .
C12 C 0.3298(8) 0.0593(8) 0.4965(4) 0.0328(18) Uani 1.000000 .
C13 C 0.3600(8) 0.0313(8) 0.4260(4) 0.0333(18) Uani 1.000000 .
C14 C 0.4322(8) 0.1141(8) 0.3698(4) 0.0306(18) Uani 1.000000 .
C15 C 0.5535(8) 0.3281(8) 0.3245(4) 0.0307(18) Uani 1.000000 .
C16 C 0.3331(8) 0.2171(9) 0.5855(4) 0.037(2) Uani 1.000000 .
C17 C 0.8513(11) 0.6022(10) 0.0618(6) 0.060(3) Uani 1.000000 .
C18 C 0.9646(14) 0.6670(13) 0.0312(7) 0.083(4) Uani 1.000000 .
C19 C 1.0845(14) 0.6260(14) 0.0627(8) 0.090(4) Uani 1.000000 .
C20 C 1.0882(10) 0.5149(11) 0.1244(6) 0.061(3) Uani 1.000000 .
C21 C 1.2082(11) 0.4594(14) 0.1617(7) 0.070(3) Uani 1.000000 .
C22 C 1.2040(11) 0.3495(14) 0.2198(7) 0.071(4) Uani 1.000000 .
C23 C 1.0869(10) 0.2811(11) 0.2452(6) 0.057(3) Uani 1.000000 .
C24 C 1.0774(13) 0.1635(14) 0.3021(7) 0.078(4) Uani 1.000000 .
C25 C 0.9613(12) 0.1042(13) 0.3191(6) 0.076(4) Uani 1.000000 .
C26 C 0.8460(10) 0.1631(10) 0.2838(5) 0.055(3) Uani 1.000000 .
C27 C 0.9663(8) 0.3347(9) 0.2103(4) 0.040(2) Uani 1.000000 .
C28 C 0.9681(9) 0.4524(9) 0.1498(5) 0.043(2) Uani 1.000000 .
C29 C 0.1354(11) 0.6181(10) 0.5712(6) 0.060(3) Uani 1.000000 .
C30 C 0.0214(14) 0.6722(13) 0.5335(7) 0.086(4) Uani 1.000000 .
C31 C -0.0948(12) 0.6158(13) 0.5572(7) 0.078(4) Uani 1.000000 .
C32 C -0.1016(9) 0.5026(10) 0.6178(6) 0.051(3) Uani 1.000000 .
C33 C -0.2180(10) 0.4373(12) 0.6469(7) 0.063(3) Uani 1.000000 .
C34 C -0.2167(9) 0.3280(12) 0.7054(6) 0.060(3) Uani 1.000000 .
C35 C -0.0964(9) 0.2745(10) 0.7381(5) 0.046(2) Uani 1.000000 .
C36 C -0.0906(12) 0.1564(13) 0.7949(7) 0.075(3) Uani 1.000000 .
C37 C 0.0296(12) 0.1123(12) 0.8222(6) 0.070(3) Uani 1.000000 .
C38 C 0.1446(10) 0.1831(10) 0.7956(5) 0.055(3) Uani 1.000000 .
C39 C 0.0206(8) 0.3388(9) 0.7124(4) 0.037(2) Uani 1.000000 .
C40 C 0.0189(9) 0.4563(9) 0.6515(4) 0.040(2) Uani 1.000000 .
H6 H 0.7266(8) -0.0208(8) 0.0161(4) 0.040(2) Uiso 1.000000 R
H2 H 0.5337(7) 0.3399(7) -0.0362(4) 0.0310(19) Uiso 1.000000 R
H4 H 0.5352(8) 0.0885(8) -0.1804(4) 0.037(2) Uiso 1.000000 R
H22 H 1.2814(11) 0.3179(14) 0.2440(7) 0.085(4) Uiso 1.000000 R
H21 H 1.2880(11) 0.4994(14) 0.1456(7) 0.085(4) Uiso 1.000000 R
H14 H 0.4514(8) 0.0919(8) 0.3228(4) 0.037(2) Uiso 1.000000 R
H12 H 0.2817(8) -0.0004(8) 0.5332(4) 0.039(2) Uiso 1.000000 R
H10 H 0.4786(8) 0.3417(7) 0.4674(4) 0.033(2) Uiso 1.000000 R
H34 H -0.2953(9) 0.2876(12) 0.7242(6) 0.072(3) Uiso 1.000000 R
H33 H -0.2976(10) 0.4698(12) 0.6257(7) 0.075(4) Uiso 1.000000 R
H17 H 0.7711(11) 0.6335(10) 0.0410(6) 0.073(3) Uiso 1.000000 R
H19 H 1.1607(14) 0.6709(14) 0.0435(8) 0.107(5) Uiso 1.000000 R
H18 H 0.9600(14) 0.7384(13) -0.0109(7) 0.100(5) Uiso 1.000000 R
H26 H 0.7660(10) 0.1218(10) 0.2972(5) 0.065(3) Uiso 1.000000 R
H24 H 1.1516(13) 0.1264(14) 0.3281(7) 0.093(5) Uiso 1.000000 R
H25 H 0.9569(12) 0.0231(13) 0.3547(6) 0.091(4) Uiso 1.000000 R
H29 H 0.2153(11) 0.6580(10) 0.5548(6) 0.072(3) Uiso 1.000000 R
H31 H -0.1711(12) 0.6520(13) 0.5333(7) 0.094(4) Uiso 1.000000 R
H30 H 0.0261(14) 0.7460(13) 0.4927(7) 0.103(5) Uiso 1.000000 R
H38 H 0.2251(10) 0.1508(10) 0.8157(5) 0.066(3) Uiso 1.000000 R
H36 H -0.1661(12) 0.1097(13) 0.8133(7) 0.090(4) Uiso 1.000000 R
H37 H 0.0359(12) 0.0333(12) 0.8594(6) 0.084(4) Uiso 1.000000 R


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 C5 1.904(8) . ?
Br2 C13 1.911(8) . ?
Zn1 O1 1.942(5) . ?
Zn1 O3 2.022(6) 2_665 ?
Zn1 O5 2.010(5) . ?
Zn1 N1 2.181(7) . ?
Zn1 N2 2.128(7) . ?
Zn2 O4 2.008(5) 1_556 ?
Zn2 O6 2.041(6) 2_666 ?
Zn2 O8 1.924(6) . ?
Zn2 N3 2.187(7) . ?
Zn2 N4 2.135(7) . ?
O1 C7 1.227(11) . ?
O2 C7 1.223(11) . ?
O3 C8 1.240(9) . ?
O4 C8 1.247(8) . ?
O5 C15 1.262(8) . ?
O6 C15 1.232(9) . ?
O7 C16 1.252(11) . ?
O8 C16 1.239(10) . ?
N1 C17 1.318(11) . ?
N1 C28 1.330(11) . ?
N2 C26 1.323(11) . ?
N2 C27 1.338(11) . ?
N3 C29 1.324(11) . ?
N3 C40 1.333(11) . ?
N4 C38 1.323(10) . ?
N4 C39 1.358(10) . ?
C1 C2 1.391(9) . ?
C1 C6 1.392(11) . ?
C1 C7 1.514(10) . ?
C2 C3 1.381(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(10) . ?
C3 C8 1.522(10) . ?
C4 C5 1.368(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(10) . ?
C6 H6 0.9300 . ?
C9 C10 1.394(9) . ?
C9 C14 1.402(10) . ?
C9 C15 1.507(11) . ?
C10 C11 1.400(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(11) . ?
C11 C16 1.492(10) . ?
C12 C13 1.374(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(11) . ?
C14 H14 0.9300 . ?
C17 C18 1.383(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.455(15) . ?
C20 C28 1.413(13) . ?
C21 C22 1.356(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(16) . ?
C23 C27 1.438(12) . ?
C24 C25 1.342(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.434(12) . ?
C29 C30 1.405(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.346(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.405(15) . ?
C32 C40 1.414(12) . ?
C33 C34 1.355(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.421(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(14) . ?
C35 C39 1.394(12) . ?
C36 C37 1.362(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.410(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.436(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 97.9(3) 2_665 . ?
O5 Zn1 O1 106.0(2) . . ?
O5 Zn1 O3 92.9(3) . 2_665 ?
N1 Zn1 O1 99.1(3) . . ?
N1 Zn1 O3 85.5(3) . 2_665 ?
N1 Zn1 O5 154.8(2) . . ?
N2 Zn1 O1 115.1(3) . . ?
N2 Zn1 O3 144.3(3) . 2_665 ?
N2 Zn1 O5 90.7(2) . . ?
N2 Zn1 N1 76.7(3) . . ?
O6 Zn2 O4 96.0(2) 2_666 1_556 ?
O8 Zn2 O4 105.1(2) . 1_556 ?
O8 Zn2 O6 98.5(3) . 2_666 ?
N3 Zn2 O4 158.0(3) . 1_556 ?
N3 Zn2 O6 85.8(3) . 2_666 ?
N3 Zn2 O8 96.3(2) . . ?
N4 Zn2 O4 90.8(3) . 1_556 ?
N4 Zn2 O6 145.3(3) . 2_666 ?
N4 Zn2 O8 112.5(3) . . ?
N4 Zn2 N3 76.1(3) . . ?
C7 O1 Zn1 123.9(5) . . ?
C8 O3 Zn1 144.5(5) . 2_665 ?
C8 O4 Zn2 132.8(6) . 1_554 ?
C15 O5 Zn1 126.1(5) . . ?
C15 O6 Zn2 150.9(5) . 2_666 ?
C16 O8 Zn2 123.3(6) . . ?
C17 N1 Zn1 127.2(7) . . ?
C28 N1 Zn1 113.5(6) . . ?
C28 N1 C17 119.3(9) . . ?
C26 N2 Zn1 125.3(7) . . ?
C27 N2 Zn1 114.5(5) . . ?
C27 N2 C26 120.2(8) . . ?
C29 N3 Zn2 127.4(7) . . ?
C40 N3 Zn2 114.2(5) . . ?
C40 N3 C29 117.7(8) . . ?
C38 N4 Zn2 125.4(6) . . ?
C39 N4 Zn2 114.6(5) . . ?
C39 N4 C38 119.0(8) . . ?
C6 C1 C2 119.9(7) . . ?
C7 C1 C2 120.0(7) . . ?
C7 C1 C6 119.9(7) . . ?
C3 C2 C1 121.2(7) . . ?
H2 C2 C1 119.4(4) . . ?
H2 C2 C3 119.4(4) . . ?
C4 C3 C2 120.1(7) . . ?
C8 C3 C2 119.3(6) . . ?
C8 C3 C4 120.6(6) . . ?
C5 C4 C3 118.1(7) . . ?
H4 C4 C3 120.9(4) . . ?
H4 C4 C5 120.9(4) . . ?
C4 C5 Br1 118.5(6) . . ?
C6 C5 Br1 118.1(6) . . ?
C6 C5 C4 123.3(7) . . ?
C5 C6 C1 117.2(7) . . ?
H6 C6 C1 121.4(4) . . ?
H6 C6 C5 121.4(5) . . ?
O2 C7 O1 126.2(8) . . ?
C1 C7 O1 116.2(7) . . ?
C1 C7 O2 117.4(8) . . ?
O4 C8 O3 128.1(7) . . ?
C3 C8 O3 116.0(6) . . ?
C3 C8 O4 115.9(7) . . ?
C14 C9 C10 120.0(7) . . ?
C15 C9 C10 120.7(7) . . ?
C15 C9 C14 119.4(6) . . ?
C11 C10 C9 120.3(7) . . ?
H10 C10 C9 119.9(4) . . ?
H10 C10 C11 119.9(4) . . ?
C12 C11 C10 119.4(7) . . ?
C16 C11 C10 119.3(7) . . ?
C16 C11 C12 121.2(8) . . ?
C13 C12 C11 119.2(8) . . ?
H12 C12 C11 120.4(5) . . ?
H12 C12 C13 120.4(5) . . ?
C12 C13 Br2 119.3(6) . . ?
C14 C13 Br2 117.4(6) . . ?
C14 C13 C12 123.2(7) . . ?
C13 C14 C9 117.9(7) . . ?
H14 C14 C9 121.0(4) . . ?
H14 C14 C13 121.0(5) . . ?
O6 C15 O5 127.4(8) . . ?
C9 C15 O5 115.8(7) . . ?
C9 C15 O6 116.8(7) . . ?
O8 C16 O7 123.3(8) . . ?
C11 C16 O7 116.7(8) . . ?
C11 C16 O8 119.8(8) . . ?
C18 C17 N1 122.0(10) . . ?
H17 C17 N1 119.0(6) . . ?
H17 C17 C18 119.0(7) . . ?
C19 C18 C17 120.3(11) . . ?
H18 C18 C17 119.8(7) . . ?
H18 C18 C19 119.8(7) . . ?
C20 C19 C18 118.2(11) . . ?
H19 C19 C18 120.9(7) . . ?
H19 C19 C20 120.9(7) . . ?
C21 C20 C19 123.8(11) . . ?
C28 C20 C19 117.2(10) . . ?
C28 C20 C21 118.9(10) . . ?
C22 C21 C20 120.3(10) . . ?
H21 C21 C20 119.9(7) . . ?
H21 C21 C22 119.9(7) . . ?
C23 C22 C21 122.7(10) . . ?
H22 C22 C21 118.7(7) . . ?
H22 C22 C23 118.7(7) . . ?
C24 C23 C22 125.4(10) . . ?
C27 C23 C22 118.3(10) . . ?
C27 C23 C24 116.3(10) . . ?
C25 C24 C23 120.0(9) . . ?
H24 C24 C23 120.0(7) . . ?
H24 C24 C25 120.0(6) . . ?
C26 C25 C24 121.0(11) . . ?
H25 C25 C24 119.5(6) . . ?
H25 C25 C26 119.5(7) . . ?
C25 C26 N2 120.4(10) . . ?
H26 C26 N2 119.8(6) . . ?
H26 C26 C25 119.8(7) . . ?
C23 C27 N2 122.1(9) . . ?
C28 C27 N2 118.1(7) . . ?
C28 C27 C23 119.8(9) . . ?
C20 C28 N1 122.9(9) . . ?
C27 C28 N1 117.2(8) . . ?
C27 C28 C20 119.9(9) . . ?
C30 C29 N3 122.8(11) . . ?
H29 C29 N3 118.6(6) . . ?
H29 C29 C30 118.6(7) . . ?
C31 C30 C29 119.0(11) . . ?
H30 C30 C29 120.5(7) . . ?
H30 C30 C31 120.5(6) . . ?
C32 C31 C30 120.6(10) . . ?
H31 C31 C30 119.7(6) . . ?
H31 C31 C32 119.7(6) . . ?
C33 C32 C31 124.8(9) . . ?
C40 C32 C31 115.7(10) . . ?
C40 C32 C33 119.5(9) . . ?
C34 C33 C32 121.4(9) . . ?
H33 C33 C32 119.3(6) . . ?
H33 C33 C34 119.3(6) . . ?
C35 C34 C33 120.6(10) . . ?
H34 C34 C33 119.7(6) . . ?
H34 C34 C35 119.7(6) . . ?
C36 C35 C34 122.0(10) . . ?
C39 C35 C34 119.7(9) . . ?
C39 C35 C36 118.3(9) . . ?
C37 C36 C35 117.7(10) . . ?
H36 C36 C35 121.2(6) . . ?
H36 C36 C37 121.2(7) . . ?
C38 C37 C36 121.8(10) . . ?
H37 C37 C36 119.1(7) . . ?
H37 C37 C38 119.1(6) . . ?
C37 C38 N4 120.3(9) . . ?
H38 C38 N4 119.8(5) . . ?
H38 C38 C37 119.8(6) . . ?
C35 C39 N4 122.8(8) . . ?
C40 C39 N4 117.5(8) . . ?
C40 C39 C35 119.7(8) . . ?
C32 C40 N3 124.2(8) . . ?
C39 C40 N3 116.8(7) . . ?
C39 C40 C32 119.0(9) . . ?


_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 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.767
####################################################################### 
# 
# 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_XM-67
_database_code_depnum_ccdc_archive 'CCDC 1983257'
loop_
_audit_author_name
_audit_author_address
'Xiao-Gang Yang'
;Luoyang Normal University
China
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_audit_creation_date             2018-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C20 H11 Br N2 O4 Zn'
_chemical_formula_sum            'C20 H11 Br N2 O4 Zn'
_chemical_formula_weight         488.62
_chemical_oxdiff_formula         C1H1O1N1Zn1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-C 2yc (x+z,y,-x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.7940(9)
_cell_length_b                   9.8691(6)
_cell_length_c                   21.4927(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.085(4)
_cell_angle_gamma                90
_cell_volume                     3557.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5490
_cell_measurement_theta_min      4.1170
_exptl_absorpt_coefficient_mu    3.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.8247
_exptl_crystal_description       block
_exptl_crystal_F_000             1937.1260
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8073
_diffrn_reflns_theta_full        28.4115
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.8300
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  54.00   1.00    7.50    --  -13.80  77.00  60.00   66
  2  ω    -41.00  14.00   1.00    7.50    --  -13.80  77.00-120.00   55
  3  ω      1.00  77.00   1.00    7.50    --   14.82  77.00 -30.00   76
  4  ω     57.00  82.00   1.00    7.50    --   14.82  77.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0419554000
_diffrn_orient_matrix_UB_12      0.0054281000
_diffrn_orient_matrix_UB_13      -0.0051072000
_diffrn_orient_matrix_UB_21      0.0048349000
_diffrn_orient_matrix_UB_22      0.0141651000
_diffrn_orient_matrix_UB_23      -0.0319400000
_diffrn_orient_matrix_UB_31      -0.0022158000
_diffrn_orient_matrix_UB_32      -0.0702994000
_diffrn_orient_matrix_UB_33      -0.0067924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -26
_reflns_number_gt                2758
_reflns_number_total             3711
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6731
_refine_diff_density_min         -0.8259
_refine_diff_density_rms         0.1531
_refine_ls_d_res_high            0.7469
_refine_ls_d_res_low             6.1942
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.0404
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+4.6340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0854
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C2(H2), C14(H14), C13(H13), C9(H9), C11(H11), C10(H10),
 C18(H18), C16(H16), C17(H17)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Br1 Br 0.49106(3) 0.19421(5) 0.21294(2) 0.05640(17) Uani 1.000000 .
Zn1 Zn 0.33085(2) 0.25366(4) 0.444786(18) 0.02472(12) Uani 1.000000 .
O1 O 0.63150(14) -0.1384(3) 0.47777(12) 0.0393(7) Uani 1.000000 .
O2 O 0.73700(15) -0.1433(3) 0.41949(12) 0.0479(8) Uani 1.000000 .
O3 O 0.36455(16) 0.1225(5) 0.31333(15) 0.0971(16) Uani 1.000000 .
O4 O 0.42193(13) 0.1952(3) 0.40075(11) 0.0390(7) Uani 1.000000 .
N1 N 0.36800(15) 0.4313(3) 0.49391(12) 0.0265(7) Uani 1.000000 .
N2 N 0.27707(15) 0.4192(3) 0.38794(13) 0.0280(7) Uani 1.000000 .
C1 C 0.61977(18) -0.0469(3) 0.37554(15) 0.0238(8) Uani 1.000000 .
C2 C 0.54414(18) 0.0046(4) 0.38303(15) 0.0255(8) Uani 1.000000 .
C3 C 0.50178(18) 0.0744(4) 0.33557(15) 0.0241(8) Uani 1.000000 .
C4 C 0.5378(2) 0.0884(4) 0.27912(15) 0.0279(8) Uani 1.000000 .
C5 C 0.61193(19) 0.0332(4) 0.27032(16) 0.0326(9) Uani 1.000000 .
C6 C 0.65351(19) -0.0323(4) 0.31822(16) 0.0296(9) Uani 1.000000 .
C7 C 0.6661(2) -0.1161(4) 0.42885(17) 0.0299(8) Uani 1.000000 .
C8 C 0.42156(19) 0.1345(4) 0.34944(17) 0.0329(9) Uani 1.000000 .
C9 C 0.4152(2) 0.4358(4) 0.54600(16) 0.0362(9) Uani 1.000000 .
C10 C 0.4431(2) 0.5566(5) 0.57179(18) 0.0467(11) Uani 1.000000 .
C11 C 0.4228(2) 0.6751(5) 0.5439(2) 0.0507(12) Uani 1.000000 .
C12 C 0.3728(2) 0.6765(4) 0.48954(18) 0.0375(10) Uani 1.000000 .
C13 C 0.3476(3) 0.7975(4) 0.4571(2) 0.0537(12) Uani 1.000000 .
C14 C 0.3004(3) 0.7915(4) 0.4047(2) 0.0529(12) Uani 1.000000 .
C15 C 0.2731(2) 0.6650(4) 0.37925(18) 0.0364(9) Uani 1.000000 .
C16 C 0.2218(2) 0.6520(5) 0.32585(18) 0.0421(10) Uani 1.000000 .
C17 C 0.2008(2) 0.5260(5) 0.30464(18) 0.0429(11) Uani 1.000000 .
C18 C 0.2302(2) 0.4124(4) 0.33620(16) 0.0366(9) Uani 1.000000 .
C19 C 0.29755(18) 0.5445(4) 0.40916(16) 0.0272(8) Uani 1.000000 .
C20 C 0.34759(19) 0.5499(4) 0.46607(16) 0.0270(8) Uani 1.000000 .
H5 H 0.63389(19) 0.0405(4) 0.23165(16) 0.0391(11) Uiso 1.000000 R
H6 H 0.70409(19) -0.0667(4) 0.31233(16) 0.0355(10) Uiso 1.000000 R
H2 H 0.52090(18) -0.0078(4) 0.42092(15) 0.0306(10) Uiso 1.000000 R
H14 H 0.2851(3) 0.8715(4) 0.3846(2) 0.0635(14) Uiso 1.000000 R
H13 H 0.3642(3) 0.8815(4) 0.4727(2) 0.0645(14) Uiso 1.000000 R
H9 H 0.4298(2) 0.3549(4) 0.56566(16) 0.0434(11) Uiso 1.000000 R
H11 H 0.4421(2) 0.7561(5) 0.5609(2) 0.0608(14) Uiso 1.000000 R
H10 H 0.4757(2) 0.5561(5) 0.60817(18) 0.0561(13) Uiso 1.000000 R
H18 H 0.2164(2) 0.3274(4) 0.32040(16) 0.0439(11) Uiso 1.000000 R
H16 H 0.2023(2) 0.7287(5) 0.30506(18) 0.0505(12) Uiso 1.000000 R
H17 H 0.1670(2) 0.5163(5) 0.26922(18) 0.0515(13) Uiso 1.000000 R


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 C4 1.900(3) . ?
Zn1 O1 2.086(2) 3_656 ?
Zn1 O2 1.968(2) 4 ?
Zn1 O4 1.930(2) . ?
Zn1 N1 2.123(3) . ?
Zn1 N2 2.204(3) . ?
O1 C7 1.248(4) . ?
O2 C7 1.247(4) . ?
O3 C8 1.206(4) . ?
O4 C8 1.255(4) . ?
N1 C9 1.337(4) . ?
N1 C20 1.350(4) . ?
N2 C18 1.329(4) . ?
N2 C19 1.356(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.391(5) . ?
C1 C7 1.513(4) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 C8 1.516(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.435(6) . ?
C12 C20 1.405(5) . ?
C13 C14 1.343(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.429(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(5) . ?
C15 C19 1.403(5) . ?
C16 C17 1.364(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.447(5) . ?

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
O2 Zn1 O1 97.04(11) 4 3_656 ?
O4 Zn1 O1 90.82(11) . 3_656 ?
O4 Zn1 O2 110.07(11) . 4 ?
N1 Zn1 O1 89.15(11) . 3_656 ?
N1 Zn1 O2 143.51(12) . 4 ?
N1 Zn1 O4 105.74(10) . . ?
N2 Zn1 O1 160.73(11) . 3_656 ?
N2 Zn1 O2 87.65(11) . 4 ?
N2 Zn1 O4 105.16(11) . . ?
N2 Zn1 N1 76.36(11) . . ?
C7 O1 Zn1 129.3(2) . 3_656 ?
C7 O2 Zn1 146.3(3) . 4_655 ?
C8 O4 Zn1 127.4(2) . . ?
C9 N1 Zn1 126.1(3) . . ?
C20 N1 Zn1 115.8(2) . . ?
C20 N1 C9 117.9(3) . . ?
C18 N2 Zn1 129.3(3) . . ?
C19 N2 Zn1 113.6(2) . . ?
C19 N2 C18 117.1(3) . . ?
C6 C1 C2 119.0(3) . . ?
C7 C1 C2 121.0(3) . . ?
C7 C1 C6 120.0(3) . . ?
C3 C2 C1 122.1(3) . . ?
H2 C2 C1 118.9(2) . . ?
H2 C2 C3 118.95(19) . . ?
C4 C3 C2 117.2(3) . . ?
C8 C3 C2 118.2(3) . . ?
C8 C3 C4 124.5(3) . . ?
C3 C4 Br1 121.7(3) . . ?
C5 C4 Br1 117.0(3) . . ?
C5 C4 C3 121.2(3) . . ?
C6 C5 C4 120.5(3) . . ?
H5 C5 C4 119.7(2) . . ?
H5 C5 C6 119.7(2) . . ?
C5 C6 C1 119.9(3) . . ?
H6 C6 C1 120.07(19) . . ?
H6 C6 C5 120.1(2) . . ?
O2 C7 O1 126.1(3) . . ?
C1 C7 O1 118.3(3) . . ?
C1 C7 O2 115.6(3) . . ?
O4 C8 O3 125.3(3) . . ?
C3 C8 O3 121.3(3) . . ?
C3 C8 O4 113.4(3) . . ?
C10 C9 N1 122.4(4) . . ?
H9 C9 N1 118.8(2) . . ?
H9 C9 C10 118.8(2) . . ?
C11 C10 C9 119.8(4) . . ?
H10 C10 C9 120.1(2) . . ?
H10 C10 C11 120.1(2) . . ?
C12 C11 C10 120.3(4) . . ?
H11 C11 C10 119.8(2) . . ?
H11 C11 C12 119.8(3) . . ?
C13 C12 C11 124.2(4) . . ?
C20 C12 C11 116.5(4) . . ?
C20 C12 C13 119.4(4) . . ?
C14 C13 C12 121.0(4) . . ?
H13 C13 C12 119.5(2) . . ?
H13 C13 C14 119.5(3) . . ?
C15 C14 C13 121.5(4) . . ?
H14 C14 C13 119.2(3) . . ?
H14 C14 C15 119.2(2) . . ?
C16 C15 C14 124.3(4) . . ?
C19 C15 C14 119.0(3) . . ?
C19 C15 C16 116.7(4) . . ?
C17 C16 C15 119.5(4) . . ?
H16 C16 C15 120.2(3) . . ?
H16 C16 C17 120.2(2) . . ?
C18 C17 C16 119.6(3) . . ?
H17 C17 C16 120.2(2) . . ?
H17 C17 C18 120.2(2) . . ?
C17 C18 N2 123.2(4) . . ?
H18 C18 N2 118.4(2) . . ?
H18 C18 C17 118.4(2) . . ?
C15 C19 N2 123.8(3) . . ?
C20 C19 N2 116.3(3) . . ?
C20 C19 C15 119.9(3) . . ?
C12 C20 N1 123.2(3) . . ?
C19 C20 N1 117.7(3) . . ?
C19 C20 C12 119.1(3) . . ?


_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 3.750
_oxdiff_exptl_absorpt_empirical_full_min 0.534
