# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_20230310x
_database_code_depnum_ccdc_archive 'CCDC 2250683'
loop_
_audit_author_name
_audit_author_address
Frank
;Beijing normal University
China
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 I2 N3 O Zn, C H4 O'
_chemical_formula_sum            'C25 H23 I2 N3 O2 Zn'
_chemical_formula_weight         716.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn I'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.5135(2)
_cell_length_b                   12.1526(6)
_cell_length_c                   14.5092(4)
_cell_angle_alpha                92.374(3)
_cell_angle_beta                 99.647(2)
_cell_angle_gamma                96.671(3)
_cell_volume                     1294.73(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6048
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2080
_cell_measurement_theta_min      3.5990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent intense red'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.852
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  21.00   1.00    2.76    --  -10.97 -77.00 -90.00   59
  2  ω    -57.00 -29.00   1.00    2.76    --   12.53 -37.00 150.00   28
  3  ω    -45.00   3.00   1.00    2.76    --   12.53 -37.00 -90.00   48
  4  ω     39.00  64.00   1.00    2.76    --   12.53 178.00 -30.00   25
  5  ω    -42.00  45.00   1.00    2.76    --   12.53 -77.00  60.00   87
  6  ω    -14.00  86.00   1.00    2.76    --   12.53  57.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000684000
_diffrn_orient_matrix_UB_12      -0.0286539000
_diffrn_orient_matrix_UB_13      -0.0436036000
_diffrn_orient_matrix_UB_21      0.0210629000
_diffrn_orient_matrix_UB_22      -0.0480803000
_diffrn_orient_matrix_UB_23      0.0235501000
_diffrn_orient_matrix_UB_31      -0.0941875000
_diffrn_orient_matrix_UB_32      -0.0182711000
_diffrn_orient_matrix_UB_33      -0.0035454000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5234
_reflns_number_total             6107
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C009(H009), C00A(H00A), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X)
2.b Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D)
2.c Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_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
I001 I 0.96547(3) 0.64240(2) 0.63029(2) 0.02160(7) Uani 1 1 d . . . . .
I002 I 0.66786(3) 0.85084(2) 0.78456(2) 0.02156(7) Uani 1 1 d . . . . .
Zn03 Zn 0.69095(5) 0.74729(4) 0.63115(2) 0.01571(10) Uani 1 1 d . . . . .
O004 O 0.6520(3) 0.8487(2) 0.52635(15) 0.0197(5) Uani 1 1 d . . . . .
N005 N 0.4480(3) 0.6594(2) 0.56057(16) 0.0127(6) Uani 1 1 d . . . . .
O006 O 0.6966(3) 1.0579(3) 0.37777(18) 0.0309(6) Uani 1 1 d . . . . .
H006 H 0.6673 1.0935 0.3320 0.046 Uiso 1 1 calc R U . . .
N007 N 0.4408(4) 0.8866(3) 0.40495(17) 0.0185(6) Uani 1 1 d . . . . .
H007 H 0.5096 0.9465 0.3987 0.022 Uiso 1 1 calc R U . . .
N008 N 0.5019(3) 0.2812(2) 0.86707(16) 0.0141(6) Uani 1 1 d . . . . .
C009 C 0.3718(4) 0.5606(3) 0.5679(2) 0.0139(7) Uani 1 1 d . . . . .
H009 H 0.2825 0.5304 0.5181 0.017 Uiso 1 1 calc R U . . .
C00A C 0.3294(4) 0.3818(3) 0.6366(2) 0.0137(7) Uani 1 1 d . . . . .
H00A H 0.2530 0.3553 0.5810 0.016 Uiso 1 1 calc R U . . .
C00B C 0.4107(4) 0.4920(3) 0.6454(2) 0.0143(7) Uani 1 1 d . . . . .
C00C C 0.3799(4) 0.7217(3) 0.4840(2) 0.0149(7) Uani 1 1 d . . . . .
C00D C 0.4720(4) 0.3506(3) 0.7944(2) 0.0125(7) Uani 1 1 d . . . . .
C00E C 0.4976(4) 0.8200(3) 0.4742(2) 0.0154(7) Uani 1 1 d . . . . .
C00F C 0.3773(4) 0.1847(3) 0.8737(2) 0.0154(7) Uani 1 1 d . . . . .
C00G C 0.3593(4) 0.3111(3) 0.7086(2) 0.0146(7) Uani 1 1 d . . . . .
H00G H 0.3054 0.2377 0.7004 0.018 Uiso 1 1 calc R U . . .
C00H C 0.2160(4) 0.6979(3) 0.4245(2) 0.0186(7) Uani 1 1 d . . . . .
H00H H 0.1379 0.6347 0.4313 0.022 Uiso 1 1 calc R U . . .
C00I C 0.1928(4) 0.1929(3) 0.8717(2) 0.0204(8) Uani 1 1 d . . . . .
H00I H 0.1486 0.2607 0.8620 0.024 Uiso 1 1 calc R U . . .
C00J C 0.6143(4) 0.3067(3) 1.0352(2) 0.0209(8) Uani 1 1 d . . . . .
H00J H 0.4961 0.2892 1.0460 0.025 Uiso 1 1 calc R U . . .
C00K C 0.5499(4) 0.4616(3) 0.8037(2) 0.0175(7) Uani 1 1 d . . . . .
H00K H 0.6236 0.4891 0.8599 0.021 Uiso 1 1 calc R U . . .
C00L C 0.5200(4) 0.5314(3) 0.7315(2) 0.0187(7) Uani 1 1 d . . . . .
H00L H 0.5725 0.6050 0.7398 0.022 Uiso 1 1 calc R U . . .
C00M C 0.4401(4) 0.0827(3) 0.8865(2) 0.0197(8) Uani 1 1 d . . . . .
H00M H 0.5622 0.0761 0.8867 0.024 Uiso 1 1 calc R U . . .
C00N C 0.7578(5) 0.3306(3) 1.1102(2) 0.0258(9) Uani 1 1 d . . . . .
H00N H 0.7350 0.3285 1.1712 0.031 Uiso 1 1 calc R U . . .
C00O C 0.0764(5) 0.1006(4) 0.8839(2) 0.0270(9) Uani 1 1 d . . . . .
H00O H -0.0463 0.1066 0.8827 0.032 Uiso 1 1 calc R U . . .
C00P C 0.6484(4) 0.3091(3) 0.9446(2) 0.0157(7) Uani 1 1 d . . . . .
C00Q C 0.9320(5) 0.3572(4) 1.0950(2) 0.0265(9) Uani 1 1 d . . . . .
H00Q H 1.0271 0.3728 1.1454 0.032 Uiso 1 1 calc R U . . .
C00R C 0.1662(4) 0.7693(3) 0.3533(2) 0.0225(8) Uani 1 1 d . . . . .
H00R H 0.0564 0.7527 0.3120 0.027 Uiso 1 1 calc R U . . .
C00S C 0.2794(4) 0.8624(3) 0.3451(2) 0.0218(8) Uani 1 1 d . . . . .
H00S H 0.2467 0.9099 0.2983 0.026 Uiso 1 1 calc R U . . .
C00T C 0.1394(5) -0.0008(4) 0.8981(2) 0.0279(9) Uani 1 1 d . . . . .
H00T H 0.0599 -0.0625 0.9069 0.033 Uiso 1 1 calc R U . . .
C00U C 0.8258(4) 0.3358(3) 0.9291(2) 0.0229(8) Uani 1 1 d . . . . .
H00U H 0.8496 0.3369 0.8683 0.028 Uiso 1 1 calc R U . . .
C00V C 0.8687(5) 1.0219(4) 0.3745(3) 0.0392(11) Uani 1 1 d . . . . .
H00B H 0.8794 1.0055 0.3105 0.059 Uiso 1 1 calc R U . . .
H00C H 0.8794 0.9564 0.4087 0.059 Uiso 1 1 calc R U . . .
H00D H 0.9635 1.0794 0.4021 0.059 Uiso 1 1 calc R U . . .
C00W C 0.9666(5) 0.3608(4) 1.0045(2) 0.0282(9) Uani 1 1 d . . . . .
H00W H 1.0848 0.3800 0.9941 0.034 Uiso 1 1 calc R U . . .
C00X C 0.3213(5) -0.0099(3) 0.8993(2) 0.0246(8) Uani 1 1 d . . . . .
H00X H 0.3645 -0.0780 0.9085 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Zn03 2.5490(4) . ?
I002 Zn03 2.5526(4) . ?
Zn03 O004 2.002(2) . ?
Zn03 N005 2.086(3) . ?
O004 C00E 1.277(4) . ?
N005 C009 1.286(4) . ?
N005 C00C 1.428(4) . ?
O006 H006 0.8200 . ?
O006 C00V 1.420(5) . ?
N007 H007 0.8600 . ?
N007 C00E 1.360(4) . ?
N007 C00S 1.362(4) . ?
N008 C00D 1.384(4) . ?
N008 C00F 1.430(4) . ?
N008 C00P 1.435(4) . ?
C009 H009 0.9300 . ?
C009 C00B 1.437(4) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.397(5) . ?
C00A C00G 1.386(4) . ?
C00B C00L 1.407(4) . ?
C00C C00E 1.428(5) . ?
C00C C00H 1.373(4) . ?
C00D C00G 1.414(4) . ?
C00D C00K 1.398(5) . ?
C00F C00I 1.397(4) . ?
C00F C00M 1.385(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00R 1.408(5) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.377(5) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.393(5) . ?
C00J C00P 1.381(4) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.381(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00X 1.391(5) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.368(5) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.382(6) . ?
C00P C00U 1.392(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.382(5) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.356(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.381(5) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.384(5) . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I001 Zn03 I002 117.140(14) . . ?
O004 Zn03 I001 113.68(7) . . ?
O004 Zn03 I002 109.24(7) . . ?
O004 Zn03 N005 83.55(10) . . ?
N005 Zn03 I001 113.38(8) . . ?
N005 Zn03 I002 115.09(7) . . ?
C00E O004 Zn03 110.6(2) . . ?
C009 N005 Zn03 131.6(2) . . ?
C009 N005 C00C 119.8(3) . . ?
C00C N005 Zn03 107.9(2) . . ?
C00V O006 H006 109.5 . . ?
C00E N007 H007 118.6 . . ?
C00E N007 C00S 122.7(3) . . ?
C00S N007 H007 118.6 . . ?
C00D N008 C00F 121.6(2) . . ?
C00D N008 C00P 121.4(3) . . ?
C00F N008 C00P 116.7(2) . . ?
N005 C009 H009 116.7 . . ?
N005 C009 C00B 126.6(3) . . ?
C00B C009 H009 116.7 . . ?
C00B C00A H00A 119.1 . . ?
C00G C00A H00A 119.1 . . ?
C00G C00A C00B 121.8(3) . . ?
C00A C00B C009 118.6(3) . . ?
C00A C00B C00L 117.9(3) . . ?
C00L C00B C009 123.4(3) . . ?
C00E C00C N005 113.6(3) . . ?
C00H C00C N005 126.7(3) . . ?
C00H C00C C00E 119.7(3) . . ?
N008 C00D C00G 120.5(3) . . ?
N008 C00D C00K 121.3(3) . . ?
C00K C00D C00G 118.2(3) . . ?
O004 C00E N007 118.4(3) . . ?
O004 C00E C00C 123.9(3) . . ?
N007 C00E C00C 117.7(3) . . ?
C00I C00F N008 120.5(3) . . ?
C00M C00F N008 120.2(3) . . ?
C00M C00F C00I 119.2(3) . . ?
C00A C00G C00D 119.9(3) . . ?
C00A C00G H00G 120.1 . . ?
C00D C00G H00G 120.1 . . ?
C00C C00H H00H 120.1 . . ?
C00C C00H C00R 119.9(3) . . ?
C00R C00H H00H 120.1 . . ?
C00F C00I H00I 120.0 . . ?
C00O C00I C00F 119.9(3) . . ?
C00O C00I H00I 120.0 . . ?
C00N C00J H00J 120.2 . . ?
C00P C00J H00J 120.2 . . ?
C00P C00J C00N 119.7(3) . . ?
C00D C00K H00K 119.3 . . ?
C00L C00K C00D 121.5(3) . . ?
C00L C00K H00K 119.3 . . ?
C00B C00L H00L 119.7 . . ?
C00K C00L C00B 120.6(3) . . ?
C00K C00L H00L 119.7 . . ?
C00F C00M H00M 119.8 . . ?
C00F C00M C00X 120.3(3) . . ?
C00X C00M H00M 119.8 . . ?
C00J C00N H00N 119.7 . . ?
C00Q C00N C00J 120.6(3) . . ?
C00Q C00N H00N 119.7 . . ?
C00I C00O H00O 119.6 . . ?
C00I C00O C00T 120.9(3) . . ?
C00T C00O H00O 119.6 . . ?
C00J C00P N008 119.9(3) . . ?
C00J C00P C00U 119.7(3) . . ?
C00U C00P N008 120.3(3) . . ?
C00N C00Q H00Q 120.0 . . ?
C00N C00Q C00W 119.9(3) . . ?
C00W C00Q H00Q 120.0 . . ?
C00H C00R H00R 120.2 . . ?
C00S C00R C00H 119.6(3) . . ?
C00S C00R H00R 120.2 . . ?
N007 C00S H00S 119.8 . . ?
C00R C00S N007 120.4(3) . . ?
C00R C00S H00S 119.8 . . ?
C00O C00T H00T 120.2 . . ?
C00X C00T C00O 119.6(4) . . ?
C00X C00T H00T 120.2 . . ?
C00P C00U H00U 120.1 . . ?
C00W C00U C00P 119.8(3) . . ?
C00W C00U H00U 120.1 . . ?
O006 C00V H00B 109.5 . . ?
O006 C00V H00C 109.5 . . ?
O006 C00V H00D 109.5 . . ?
H00B C00V H00C 109.5 . . ?
H00B C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00Q C00W C00U 120.2(3) . . ?
C00Q C00W H00W 119.9 . . ?
C00U C00W H00W 119.9 . . ?
C00M C00X H00X 119.9 . . ?
C00T C00X C00M 120.1(4) . . ?
C00T C00X H00X 119.9 . . ?

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
Zn03 O004 C00E N007 173.5(2) . . . . ?
Zn03 O004 C00E C00C -6.6(4) . . . . ?
Zn03 N005 C009 C00B 18.0(5) . . . . ?
Zn03 N005 C00C C00E 3.2(3) . . . . ?
Zn03 N005 C00C C00H -174.3(3) . . . . ?
N005 C009 C00B C00A -172.7(3) . . . . ?
N005 C009 C00B C00L 10.4(5) . . . . ?
N005 C00C C00E O004 2.2(4) . . . . ?
N005 C00C C00E N007 -177.8(3) . . . . ?
N005 C00C C00H C00R 178.5(3) . . . . ?
N008 C00D C00G C00A 179.4(3) . . . . ?
N008 C00D C00K C00L -179.8(3) . . . . ?
N008 C00F C00I C00O -175.9(3) . . . . ?
N008 C00F C00M C00X 175.7(3) . . . . ?
N008 C00P C00U C00W -178.9(4) . . . . ?
C009 N005 C00C C00E -168.3(3) . . . . ?
C009 N005 C00C C00H 14.2(5) . . . . ?
C009 C00B C00L C00K 179.0(3) . . . . ?
C00A C00B C00L C00K 2.0(5) . . . . ?
C00B C00A C00G C00D 1.3(5) . . . . ?
C00C N005 C009 C00B -172.8(3) . . . . ?
C00C C00H C00R C00S -1.3(5) . . . . ?
C00D N008 C00F C00I -53.7(4) . . . . ?
C00D N008 C00F C00M 129.3(3) . . . . ?
C00D N008 C00P C00J 128.3(4) . . . . ?
C00D N008 C00P C00U -53.4(5) . . . . ?
C00D C00K C00L C00B -0.6(5) . . . . ?
C00E N007 C00S C00R 0.7(5) . . . . ?
C00E C00C C00H C00R 1.2(5) . . . . ?
C00F N008 C00D C00G -22.9(4) . . . . ?
C00F N008 C00D C00K 156.3(3) . . . . ?
C00F N008 C00P C00J -45.1(4) . . . . ?
C00F N008 C00P C00U 133.2(3) . . . . ?
C00F C00I C00O C00T -0.1(5) . . . . ?
C00F C00M C00X C00T 0.7(5) . . . . ?
C00G C00A C00B C009 -179.5(3) . . . . ?
C00G C00A C00B C00L -2.4(5) . . . . ?
C00G C00D C00K C00L -0.5(5) . . . . ?
C00H C00C C00E O004 179.9(3) . . . . ?
C00H C00C C00E N007 -0.2(5) . . . . ?
C00H C00R C00S N007 0.3(5) . . . . ?
C00I C00F C00M C00X -1.3(5) . . . . ?
C00I C00O C00T C00X -0.5(5) . . . . ?
C00J C00N C00Q C00W 0.2(6) . . . . ?
C00J C00P C00U C00W -0.6(6) . . . . ?
C00K C00D C00G C00A 0.2(4) . . . . ?
C00M C00F C00I C00O 1.1(5) . . . . ?
C00N C00J C00P N008 178.1(3) . . . . ?
C00N C00J C00P C00U -0.2(6) . . . . ?
C00N C00Q C00W C00U -1.0(7) . . . . ?
C00O C00T C00X C00M 0.3(5) . . . . ?
C00P N008 C00D C00G 164.0(3) . . . . ?
C00P N008 C00D C00K -16.7(4) . . . . ?
C00P N008 C00F C00I 119.6(3) . . . . ?
C00P N008 C00F C00M -57.4(4) . . . . ?
C00P C00J C00N C00Q 0.4(6) . . . . ?
C00P C00U C00W C00Q 1.2(6) . . . . ?
C00S N007 C00E O004 179.2(3) . . . . ?
C00S N007 C00E C00C -0.8(5) . . . . ?

_olex2_date_sample_data_collection 2023-03-10
_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_20230314a
_database_code_depnum_ccdc_archive 'CCDC 2254633'
loop_
_audit_author_name
_audit_author_address
Frank
;Beijing normal University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 Br2 N3 O2 Zn'
_chemical_formula_weight         622.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3928(3)
_cell_length_b                   11.9818(4)
_cell_length_c                   14.0657(4)
_cell_angle_alpha                93.806(3)
_cell_angle_beta                 99.114(3)
_cell_angle_gamma                95.971(3)
_cell_volume                     1219.17(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.312
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11142
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.383
_diffrn_reflns_theta_max         29.918
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5835
_reflns_number_gt                4907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.1301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5835
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.94188(4) 0.14016(3) 0.12303(2) 0.02012(10) Uani 1 1 d . . . . .
Br2 Br 0.68483(4) 0.34939(3) 0.27944(2) 0.02031(10) Uani 1 1 d . . . . .
Zn3 Zn 0.69455(4) 0.24763(3) 0.13130(2) 0.01519(10) Uani 1 1 d . . . . .
N10 N 0.5087(3) -0.2186(2) 0.37277(18) 0.0152(5) Uani 1 1 d . . . . .
C21 C 0.3363(5) -0.5172(3) 0.3927(2) 0.0246(7) Uani 1 1 d . . . . .
H21 H 0.3825 -0.5862 0.3979 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4087(4) -0.0050(2) 0.1494(2) 0.0142(6) Uani 1 1 d . . . . .
C25 C 0.2710(4) 0.3657(3) -0.1570(2) 0.0201(7) Uani 1 1 d . . . . .
H25 H 0.2376 0.4139 -0.2043 0.024 Uiso 1 1 calc R U . . .
O32 O 0.6769(3) 0.5637(2) -0.13243(18) 0.0247(5) Uani 1 1 d . . . . .
H32 H 0.6456 0.5902 -0.1840 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9427(4) -0.1413(3) 0.6082(2) 0.0234(7) Uani 1 1 d . . . . .
H14 H 1.0386 -0.1245 0.6602 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8356(4) -0.1625(3) 0.4370(2) 0.0208(7) Uani 1 1 d . . . . .
H12 H 0.8604 -0.1603 0.3743 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4952(4) 0.3226(2) -0.0272(2) 0.0151(6) Uani 1 1 d . . . . .
C27 C 0.2076(4) 0.2011(3) -0.0756(2) 0.0194(7) Uani 1 1 d . . . . .
H27 H 0.1287 0.1376 -0.0686 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0843(4) -0.4083(3) 0.3859(3) 0.0264(8) Uani 1 1 d . . . . .
H19 H -0.0404 -0.4038 0.3863 0.032 Uiso 1 1 calc R U . . .
N24 N 0.4439(3) 0.1632(2) 0.06220(18) 0.0140(5) Uani 1 1 d . . . . .
C22 C 0.4538(4) -0.4216(3) 0.3839(2) 0.0187(6) Uani 1 1 d . . . . .
H22 H 0.5781 -0.4266 0.3826 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1992(4) -0.3118(3) 0.3772(2) 0.0210(7) Uani 1 1 d . . . . .
H18 H 0.1522 -0.2430 0.3716 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6206(4) -0.1945(3) 0.5465(2) 0.0198(7) Uani 1 1 d . . . . .
H16 H 0.5009 -0.2128 0.5577 0.024 Uiso 1 1 calc R U . . .
O31 O 0.6532(3) 0.34924(18) 0.02445(15) 0.0177(5) Uani 1 1 d . . . . .
C5 C 0.5560(4) -0.0356(3) 0.3102(2) 0.0171(6) Uani 1 1 d . . . . .
H5 H 0.6322 -0.0076 0.3678 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3605(4) -0.1874(3) 0.2118(2) 0.0142(6) Uani 1 1 d . . . . .
H9 H 0.3065 -0.2618 0.2026 0.017 Uiso 1 1 calc R U . . .
C28 C 0.3740(4) 0.2245(2) -0.0155(2) 0.0138(6) Uani 1 1 d . . . . .
C15 C 0.7651(4) -0.1704(3) 0.6236(2) 0.0237(7) Uani 1 1 d . . . . .
H15 H 0.7416 -0.1739 0.6864 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9767(4) -0.1375(3) 0.5146(3) 0.0243(7) Uani 1 1 d . . . . .
H13 H 1.0963 -0.1177 0.5039 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6559(4) -0.1912(2) 0.4526(2) 0.0161(6) Uani 1 1 d . . . . .
C33 C 0.8632(5) 0.5416(3) -0.1246(3) 0.0368(9) Uani 1 1 d . . . . .
H33A H 0.8988 0.5398 -0.1873 0.055 Uiso 1 1 calc R U . . .
H33B H 0.8760 0.4703 -0.0985 0.055 Uiso 1 1 calc R U . . .
H33C H 0.9409 0.5999 -0.0825 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1515(5) -0.5104(3) 0.3938(2) 0.0266(8) Uani 1 1 d . . . . .
H20 H 0.0730 -0.5745 0.3998 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3852(4) -0.3189(2) 0.3770(2) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.4757(4) -0.1489(2) 0.2991(2) 0.0132(6) Uani 1 1 d . . . . .
N30 N 0.4350(3) 0.3884(2) -0.09716(19) 0.0173(5) Uani 1 1 d . . . . .
H30 H 0.5051 0.4482 -0.1041 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1551(4) 0.2727(3) -0.1479(2) 0.0219(7) Uani 1 1 d . . . . .
H26 H 0.0424 0.2565 -0.1891 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3260(4) -0.1173(2) 0.1396(2) 0.0149(6) Uani 1 1 d . . . . .
H8 H 0.2464 -0.1445 0.0829 0.018 Uiso 1 1 calc R U . . .
C23 C 0.3643(4) 0.0634(3) 0.0706(2) 0.0141(6) Uani 1 1 d . . . . .
H23 H 0.2697 0.0333 0.0210 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5231(4) 0.0337(3) 0.2370(2) 0.0175(6) Uani 1 1 d . . . . .
H6 H 0.5778 0.1080 0.2458 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn3 2.3563(5) . ?
Br2 Zn3 2.3584(5) . ?
Zn3 O31 2.002(2) . ?
Zn3 N24 2.076(2) . ?
N10 C4 1.381(4) . ?
N10 C11 1.429(4) . ?
N10 C17 1.443(4) . ?
C21 C20 1.380(5) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C7 C6 1.400(4) . ?
C7 C8 1.407(4) . ?
C7 C23 1.439(4) . ?
C25 N30 1.352(4) . ?
C25 C26 1.360(4) . ?
C25 H25 0.9300 . ?
O32 C33 1.418(4) . ?
O32 H32 0.8200 . ?
C14 C15 1.377(4) . ?
C14 C13 1.382(5) . ?
C14 H14 0.9300 . ?
C12 C13 1.379(5) . ?
C12 C11 1.392(4) . ?
C12 H12 0.9300 . ?
C29 O31 1.272(4) . ?
C29 N30 1.350(4) . ?
C29 C28 1.438(4) . ?
C27 C28 1.369(4) . ?
C27 C26 1.407(4) . ?
C27 H27 0.9300 . ?
C19 C20 1.372(5) . ?
C19 C18 1.386(4) . ?
C19 H19 0.9300 . ?
N24 C23 1.297(4) . ?
N24 C28 1.417(4) . ?
C22 C17 1.382(4) . ?
C22 H22 0.9300 . ?
C18 C17 1.387(4) . ?
C18 H18 0.9300 . ?
C16 C15 1.388(5) . ?
C16 C11 1.389(4) . ?
C16 H16 0.9300 . ?
C5 C6 1.373(4) . ?
C5 C4 1.413(4) . ?
C5 H5 0.9300 . ?
C9 C8 1.370(4) . ?
C9 C4 1.400(4) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C20 H20 0.9300 . ?
N30 H30 0.8600 . ?
C26 H26 0.9300 . ?
C8 H8 0.9300 . ?
C23 H23 0.9300 . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Zn3 N24 83.29(9) . . ?
O31 Zn3 Br1 113.92(6) . . ?
N24 Zn3 Br1 112.48(7) . . ?
O31 Zn3 Br2 109.04(6) . . ?
N24 Zn3 Br2 115.13(7) . . ?
Br1 Zn3 Br2 117.925(18) . . ?
C4 N10 C11 122.4(2) . . ?
C4 N10 C17 121.0(2) . . ?
C11 N10 C17 116.3(2) . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C6 C7 C8 117.6(3) . . ?
C6 C7 C23 124.4(3) . . ?
C8 C7 C23 117.9(3) . . ?
N30 C25 C26 120.0(3) . . ?
N30 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C33 O32 H32 109.5 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O31 C29 N30 119.6(3) . . ?
O31 C29 C28 123.3(3) . . ?
N30 C29 C28 117.1(3) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C23 N24 C28 119.6(3) . . ?
C23 N24 Zn3 131.0(2) . . ?
C28 N24 Zn3 108.58(17) . . ?
C17 C22 C21 119.7(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C29 O31 Zn3 110.98(18) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C27 C28 N24 127.2(3) . . ?
C27 C28 C29 119.3(3) . . ?
N24 C28 C29 113.4(3) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 N10 120.0(3) . . ?
C12 C11 N10 120.5(3) . . ?
O32 C33 H33A 109.5 . . ?
O32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C17 C18 120.2(3) . . ?
C22 C17 N10 119.8(3) . . ?
C18 C17 N10 120.0(3) . . ?
N10 C4 C9 121.4(3) . . ?
N10 C4 C5 120.8(3) . . ?
C9 C4 C5 117.8(3) . . ?
C29 N30 C25 123.9(3) . . ?
C29 N30 H30 118.0 . . ?
C25 N30 H30 118.0 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N24 C23 C7 126.1(3) . . ?
N24 C23 H23 117.0 . . ?
C7 C23 H23 117.0 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?

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
C20 C21 C22 C17 0.6(5) . . . . ?
C20 C19 C18 C17 -0.3(5) . . . . ?
N30 C29 O31 Zn3 173.5(2) . . . . ?
C28 C29 O31 Zn3 -6.5(3) . . . . ?
C26 C27 C28 N24 177.9(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C23 N24 C28 C27 13.5(4) . . . . ?
Zn3 N24 C28 C27 -175.9(3) . . . . ?
C23 N24 C28 C29 -168.3(3) . . . . ?
Zn3 N24 C28 C29 2.3(3) . . . . ?
O31 C29 C28 C27 -178.8(3) . . . . ?
N30 C29 C28 C27 1.2(4) . . . . ?
O31 C29 C28 N24 2.8(4) . . . . ?
N30 C29 C28 N24 -177.2(2) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C11 C16 C15 C14 1.1(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C15 C14 C13 C12 -0.2(5) . . . . ?
C15 C16 C11 C12 -0.6(5) . . . . ?
C15 C16 C11 N10 178.5(3) . . . . ?
C13 C12 C11 C16 -0.2(5) . . . . ?
C13 C12 C11 N10 -179.3(3) . . . . ?
C4 N10 C11 C16 128.4(3) . . . . ?
C17 N10 C11 C16 -46.5(4) . . . . ?
C4 N10 C11 C12 -52.5(4) . . . . ?
C17 N10 C11 C12 132.7(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C22 C21 C20 C19 0.1(5) . . . . ?
C21 C22 C17 C18 -1.1(5) . . . . ?
C21 C22 C17 N10 176.9(3) . . . . ?
C19 C18 C17 C22 1.0(5) . . . . ?
C19 C18 C17 N10 -177.0(3) . . . . ?
C4 N10 C17 C22 126.3(3) . . . . ?
C11 N10 C17 C22 -58.8(4) . . . . ?
C4 N10 C17 C18 -55.7(4) . . . . ?
C11 N10 C17 C18 119.2(3) . . . . ?
C11 N10 C4 C9 165.2(3) . . . . ?
C17 N10 C4 C9 -20.2(4) . . . . ?
C11 N10 C4 C5 -15.6(4) . . . . ?
C17 N10 C4 C5 159.0(3) . . . . ?
C8 C9 C4 N10 178.9(3) . . . . ?
C8 C9 C4 C5 -0.3(4) . . . . ?
C6 C5 C4 N10 -179.9(3) . . . . ?
C6 C5 C4 C9 -0.6(4) . . . . ?
O31 C29 N30 C25 178.6(3) . . . . ?
C28 C29 N30 C25 -1.4(4) . . . . ?
C26 C25 N30 C29 0.7(5) . . . . ?
N30 C25 C26 C27 0.3(5) . . . . ?
C28 C27 C26 C25 -0.5(5) . . . . ?
C4 C9 C8 C7 1.7(4) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C23 C7 C8 C9 -179.6(3) . . . . ?
C28 N24 C23 C7 -174.4(3) . . . . ?
Zn3 N24 C23 C7 17.5(4) . . . . ?
C6 C7 C23 N24 11.7(5) . . . . ?
C8 C7 C23 N24 -171.0(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C8 C7 C6 C5 1.0(4) . . . . ?
C23 C7 C6 C5 178.4(3) . . . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.121

