#------------------------------------------------------------------------------
#$Date: 2024-07-05 21:12:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571437
loop_
_publ_author_name
'Shonde, Tunde Blessed'
'Liu, He'
'Olasupo, Oluwadara Joshua'
'Bouchard, Alexander'
'Bouchard, Sara'
'Franklin, Annaliese'
'Lin, Xinsong'
'Stand, Luis M.'
'Ma, Biwu'
_publ_section_title
;
 Aggregation-induced emission organic metal halide complex for X-ray
 scintillation.
;
_journal_issue                   13
_journal_name_full               'Materials horizons'
_journal_page_first              3076
_journal_page_last               3081
_journal_paper_doi               10.1039/d4mh00142g
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C46 H36 Cl2 N4 Zn'
_chemical_formula_sum            'C46 H36 Cl2 N4 Zn'
_chemical_formula_weight         781.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.6460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9901(3)
_cell_length_b                   11.7699(2)
_cell_length_c                   15.3428(2)
_cell_measurement_reflns_used    28286
_cell_measurement_temperature    149.95(15)
_cell_measurement_theta_max      77.7220
_cell_measurement_theta_min      4.1790
_cell_volume                     3804.63(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  24.00   0.50    0.99    --  -48.74  55.00 -97.00  132
  2  ω   -121.00 -35.00   0.50    0.99    --  -48.74 -55.00 119.00  172
  3  ω    -22.00  62.00   0.50    0.99    --   48.74 -55.00 119.00  168
  4  ω     36.00 121.00   0.50    0.99    --   48.74  55.00 -97.00  170
  5  ω   -158.00 -73.00   0.50    4.50    --  -86.25 -55.00 119.00  170
  6  ω    -42.00 -14.00   0.50    4.50    --  -86.25  55.00 -97.00   56
  7  ω     95.00 178.00   0.50    4.50    --  107.75  55.00 -97.00  166
  8  ω     36.00  84.00   0.50    4.50    --  107.75 -55.00 119.00   96
  9  ω   -118.00 -87.00   0.50    0.99    --  -48.74-125.00-120.00   62
 10  ω   -118.00 -87.00   0.50    0.99    --  -48.74-125.00   0.00   62
 11  ω    -19.00  24.00   0.50    0.99    --  -48.74  37.00  30.00   86
 12  ω    -19.00  24.00   0.50    0.99    --  -48.74  37.00  60.00   86
 13  ω     36.00  71.00   0.50    4.50    --  107.75 -45.00-180.00   70
 14  ω     36.00  71.00   0.50    4.50    --  107.75 -45.00 -30.00   70
 15  ω     36.00 166.00   0.50    4.50    --  107.75   0.00  30.00  260
 16  ω     36.00 106.00   0.50    4.50    --  107.75 -94.00  60.00  140
 17  ω     36.00 166.00   0.50    4.50    --  107.75   0.00-180.00  260
 18  ω     36.00 106.00   0.50    4.50    --  107.75 -94.00-150.00  140
 19  ω     93.00 178.00   0.50    4.50    --  107.75  61.00-180.00  170
 20  ω    100.00 164.00   0.50    4.50    --  107.75   0.00 -90.00  128
 21  ω     36.00  94.00   0.50    4.50    --  107.75 -61.00 -30.00  116
 22  ω     36.00  74.00   0.50    4.50    --  107.75 -61.00  60.00   76
 23  ω     97.00 139.00   0.50    4.50    --  107.75  45.00 150.00   84
 24  ω     46.00  71.00   0.50    4.50    --  107.75 -45.00  60.00   50
 25  ω     50.00  93.00   0.50    4.50    --  107.75 -61.00-180.00   86
 26  ω     36.00  61.00   0.50    4.50    --  107.75 -45.00-150.00   50
 27  ω    129.00 177.00   0.50    4.50    --  107.75  15.00  30.00   96
 28  ω    126.00 178.00   0.50    4.50    --  107.75  45.00-150.00  104
 29  ω     44.00  71.00   0.50    4.50    --  107.75 -45.00   0.00   54
 30  ω     36.00  67.00   0.50    4.50    --  107.75 -45.00 -60.00   62
 31  ω    140.00 174.00   0.50    4.50    --  107.75 125.00  90.00   68
 32  ω     56.00 105.00   0.50    4.50    --  107.75 -94.00 120.00   98
 33  ω     36.00  68.00   0.50    4.50    --  107.75 -45.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028671000
_diffrn_orient_matrix_UB_12      -0.0844334000
_diffrn_orient_matrix_UB_13      -0.0778645000
_diffrn_orient_matrix_UB_21      0.0721747000
_diffrn_orient_matrix_UB_22      -0.0190971000
_diffrn_orient_matrix_UB_23      0.0369286000
_diffrn_orient_matrix_UB_31      -0.0115750000
_diffrn_orient_matrix_UB_32      -0.0981681000
_diffrn_orient_matrix_UB_33      0.0595905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.935
_diffrn_reflns_theta_min         4.303
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0471
_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)+(0.1005P)²+0.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7337
_reflns_number_total             8007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh00142g2.cif
_cod_data_source_block           tpapy-zncl-lc_auto
_cod_depositor_comments          'Adding full bibliography for 1571437.cif.'
_cod_database_code               1571437
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHNZnCl
_chemical_oxdiff_usercomment     150
_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.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.397
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.344
_oxdiff_exptl_absorpt_empirical_full_min 0.292
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49643(2) 0.38413(2) 0.29610(2) 0.02496(10) Uani 1 1 d . . . . .
Cl1 Cl 0.50097(2) 0.22873(3) 0.38071(3) 0.03002(12) Uani 1 1 d . . . . .
Cl2 Cl 0.40430(2) 0.46139(3) 0.21697(3) 0.02955(12) Uani 1 1 d . . . . .
N1 N 0.54876(7) 0.35252(13) 0.20792(10) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.84144(8) 0.34449(15) -0.05009(12) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.54736(7) 0.50458(13) 0.38244(10) 0.0279(3) Uani 1 1 d . . . . .
N4 N 0.79046(8) 0.95747(15) 0.75417(11) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.56802(8) 0.48535(15) 0.47297(12) 0.0285(3) Uani 1 1 d . . . . .
H1 H 0.5578 0.4152 0.4959 0.034 Uiso 1 1 calc R U . . .
C2 C 0.60339(8) 0.56368(15) 0.53333(12) 0.0286(3) Uani 1 1 d . . . . .
H2 H 0.6164 0.5473 0.5966 0.034 Uiso 1 1 calc R U . . .
C3 C 0.62013(8) 0.66725(14) 0.50175(12) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.59773(9) 0.68661(16) 0.40805(13) 0.0326(4) Uani 1 1 d . . . . .
H4 H 0.6069 0.7563 0.3832 0.039 Uiso 1 1 calc R U . . .
C5 C 0.56222(10) 0.60449(15) 0.35166(13) 0.0326(4) Uani 1 1 d . . . . .
H5 H 0.5477 0.6194 0.2882 0.039 Uiso 1 1 calc R U . . .
C6 C 0.66074(8) 0.74938(15) 0.56475(12) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.66420(9) 0.74821(16) 0.65710(13) 0.0307(4) Uani 1 1 d . . . . .
H7 H 0.6377 0.6977 0.6781 0.037 Uiso 1 1 calc R U . . .
C8 C 0.70531(9) 0.81893(17) 0.71868(13) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.7061 0.8175 0.7809 0.038 Uiso 1 1 calc R U . . .
C9 C 0.74567(9) 0.89255(15) 0.69003(13) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.73970(9) 0.89950(16) 0.59727(13) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.7644 0.9532 0.5760 0.038 Uiso 1 1 calc R U . . .
C11 C 0.69804(9) 0.82884(15) 0.53545(13) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.6948 0.8345 0.4725 0.037 Uiso 1 1 calc R U . . .
C12 C 0.77982(9) 0.97331(16) 0.84153(13) 0.0323(4) Uani 1 1 d . . . . .
C13 C 0.81526(10) 0.91205(18) 0.91665(15) 0.0386(4) Uani 1 1 d . . . . .
H13 H 0.8486 0.8638 0.9111 0.046 Uiso 1 1 calc R U . . .
C14 C 0.80220(11) 0.9212(2) 0.99846(15) 0.0473(5) Uani 1 1 d . . . . .
H14 H 0.8259 0.8781 1.0492 0.057 Uiso 1 1 calc R U . . .
C15 C 0.75413(11) 0.9936(2) 1.00754(15) 0.0444(5) Uani 1 1 d . . . . .
H15 H 0.7453 1.0008 1.0644 0.053 Uiso 1 1 calc R U . . .
C16 C 0.71923(10) 1.05534(19) 0.93206(16) 0.0411(5) Uani 1 1 d . . . . .
H16 H 0.6863 1.1047 0.9375 0.049 Uiso 1 1 calc R U . . .
C17 C 0.73212(10) 1.04529(18) 0.84994(15) 0.0383(4) Uani 1 1 d . . . . .
H17 H 0.7083 1.0878 0.7989 0.046 Uiso 1 1 calc R U . . .
C18 C 0.85096(9) 0.98580(17) 0.74499(13) 0.0337(4) Uani 1 1 d . . . . .
C19 C 0.88292(10) 1.07941(18) 0.79247(14) 0.0383(4) Uani 1 1 d . . . . .
H19 H 0.8638 1.1227 0.8299 0.046 Uiso 1 1 calc R U . . .
C20 C 0.94204(11) 1.1098(2) 0.78568(17) 0.0477(5) Uani 1 1 d . . . . .
H20 H 0.9635 1.1730 0.8193 0.057 Uiso 1 1 calc R U . . .
C21 C 0.97017(11) 1.0497(3) 0.73072(19) 0.0566(6) Uani 1 1 d . . . . .
H21 H 1.0102 1.0725 0.7246 0.068 Uiso 1 1 calc R U . . .
C22 C 0.93941(12) 0.9558(3) 0.68469(18) 0.0560(6) Uani 1 1 d . . . . .
H22 H 0.9589 0.9133 0.6473 0.067 Uiso 1 1 calc R U . . .
C23 C 0.88063(11) 0.9223(2) 0.69202(16) 0.0437(5) Uani 1 1 d . . . . .
H23 H 0.8606 0.8563 0.6611 0.052 Uiso 1 1 calc R U . . .
C24 C 0.55109(9) 0.42782(15) 0.14300(12) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.5220 0.4895 0.1310 0.036 Uiso 1 1 calc R U . . .
C25 C 0.59428(9) 0.41904(16) 0.09284(13) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.5946 0.4741 0.0477 0.036 Uiso 1 1 calc R U . . .
C26 C 0.63720(8) 0.32913(15) 0.10907(12) 0.0267(3) Uani 1 1 d . . . . .
C27 C 0.63229(9) 0.24833(15) 0.17380(13) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.6593 0.1837 0.1849 0.035 Uiso 1 1 calc R U . . .
C28 C 0.58839(9) 0.26246(15) 0.22143(12) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.5859 0.2070 0.2653 0.034 Uiso 1 1 calc R U . . .
C29 C 0.68854(8) 0.32404(15) 0.06456(12) 0.0273(3) Uani 1 1 d . . . . .
C30 C 0.67858(8) 0.35766(16) -0.02592(12) 0.0291(3) Uani 1 1 d . . . . .
H30 H 0.6371 0.3782 -0.0615 0.035 Uiso 1 1 calc R U . . .
C31 C 0.72837(9) 0.36130(16) -0.06419(13) 0.0304(4) Uani 1 1 d . . . . .
H31 H 0.7205 0.3817 -0.1264 0.036 Uiso 1 1 calc R U . . .
C32 C 0.79063(8) 0.33510(15) -0.01200(13) 0.0289(3) Uani 1 1 d . . . . .
C33 C 0.80042(8) 0.30144(16) 0.07812(13) 0.0300(4) Uani 1 1 d . . . . .
H33 H 0.8420 0.2833 0.1145 0.036 Uiso 1 1 calc R U . . .
C34 C 0.75009(9) 0.29426(16) 0.11508(12) 0.0298(4) Uani 1 1 d . . . . .
H34 H 0.7575 0.2686 0.1759 0.036 Uiso 1 1 calc R U . . .
C35 C 0.84002(9) 0.42892(17) -0.11741(13) 0.0326(4) Uani 1 1 d . . . . .
C36 C 0.82017(11) 0.53920(18) -0.10714(16) 0.0416(5) Uani 1 1 d . . . . .
H36 H 0.8082 0.5594 -0.0544 0.050 Uiso 1 1 calc R U . . .
C37 C 0.81801(13) 0.61909(19) -0.17403(18) 0.0499(6) Uani 1 1 d . . . . .
H37 H 0.8037 0.6939 -0.1675 0.060 Uiso 1 1 calc R U . . .
C38 C 0.83627(14) 0.5919(2) -0.24968(18) 0.0544(6) Uani 1 1 d . . . . .
H38 H 0.8347 0.6474 -0.2952 0.065 Uiso 1 1 calc R U . . .
C39 C 0.85705(13) 0.4827(2) -0.25924(16) 0.0504(5) Uani 1 1 d . . . . .
H39 H 0.8704 0.4638 -0.3111 0.060 Uiso 1 1 calc R U . . .
C40 C 0.85851(11) 0.40110(19) -0.19402(15) 0.0398(4) Uani 1 1 d . . . . .
H40 H 0.8721 0.3261 -0.2015 0.048 Uiso 1 1 calc R U . . .
C41 C 0.89926(9) 0.28512(17) -0.01140(13) 0.0315(4) Uani 1 1 d . . . . .
C42 C 0.95757(10) 0.3394(2) 0.00249(17) 0.0463(5) Uani 1 1 d . . . . .
H42 H 0.9594 0.4167 -0.0142 0.056 Uiso 1 1 calc R U . . .
C43 C 1.01323(11) 0.2788(3) 0.0411(2) 0.0625(7) Uani 1 1 d . . . . .
H43 H 1.0532 0.3150 0.0501 0.075 Uiso 1 1 calc R U . . .
C44 C 1.01075(12) 0.1656(3) 0.0667(2) 0.0647(8) Uani 1 1 d . . . . .
H44 H 1.0488 0.1253 0.0947 0.078 Uiso 1 1 calc R U . . .
C45 C 0.95269(13) 0.1124(2) 0.05092(18) 0.0511(6) Uani 1 1 d . . . . .
H45 H 0.9508 0.0348 0.0671 0.061 Uiso 1 1 calc R U . . .
C46 C 0.89776(10) 0.17104(18) 0.01199(14) 0.0377(4) Uani 1 1 d . . . . .
H46 H 0.8581 0.1333 0.0008 0.045 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0194
-1 0 0 0.0094
0 0 -1 0.2579
0 -1 0 0.2040
0 -1 -1 0.1053
0 1 1 0.1643
-2 -1 5 0.1362
2 5 -1 0.1804
4 4 -5 0.2381
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
Cl1 Zn1 Cl2 122.194(18) . . ?
N1 Zn1 Cl1 107.22(4) . . ?
N1 Zn1 Cl2 107.99(4) . . ?
N3 Zn1 Cl1 105.50(5) . . ?
N3 Zn1 Cl2 108.26(4) . . ?
N3 Zn1 N1 104.32(6) . . ?
C24 N1 Zn1 121.19(12) . . ?
C24 N1 C28 118.10(15) . . ?
C28 N1 Zn1 120.13(12) . . ?
C32 N2 C35 120.04(15) . . ?
C32 N2 C41 120.63(16) . . ?
C41 N2 C35 118.38(15) . . ?
C1 N3 Zn1 120.73(12) . . ?
C5 N3 Zn1 121.58(12) . . ?
C5 N3 C1 117.68(15) . . ?
C9 N4 C12 117.12(15) . . ?
C9 N4 C18 123.29(16) . . ?
C18 N4 C12 118.06(16) . . ?
N3 C1 C2 122.52(16) . . ?
C1 C2 C3 120.25(17) . . ?
C2 C3 C6 120.95(16) . . ?
C4 C3 C2 116.60(16) . . ?
C4 C3 C6 122.43(16) . . ?
C5 C4 C3 119.98(17) . . ?
N3 C5 C4 122.96(17) . . ?
C7 C6 C3 120.36(16) . . ?
C7 C6 C11 117.74(16) . . ?
C11 C6 C3 121.88(16) . . ?
C8 C7 C6 121.46(17) . . ?
C7 C8 C9 120.50(17) . . ?
C8 C9 N4 119.89(17) . . ?
C10 C9 N4 121.76(17) . . ?
C10 C9 C8 118.35(17) . . ?
C11 C10 C9 120.84(17) . . ?
C10 C11 C6 120.83(17) . . ?
C13 C12 N4 120.16(18) . . ?
C17 C12 N4 119.80(18) . . ?
C17 C12 C13 119.96(19) . . ?
C14 C13 C12 120.2(2) . . ?
C13 C14 C15 120.2(2) . . ?
C14 C15 C16 119.2(2) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C12 120.0(2) . . ?
C19 C18 N4 118.74(18) . . ?
C19 C18 C23 118.52(19) . . ?
C23 C18 N4 122.72(19) . . ?
C20 C19 C18 120.7(2) . . ?
C21 C20 C19 120.7(2) . . ?
C20 C21 C22 119.0(2) . . ?
C21 C22 C23 121.2(2) . . ?
C22 C23 C18 119.8(2) . . ?
N1 C24 C25 122.63(16) . . ?
C24 C25 C26 119.62(16) . . ?
C25 C26 C27 117.18(16) . . ?
C25 C26 C29 121.09(16) . . ?
C27 C26 C29 121.59(16) . . ?
C28 C27 C26 120.13(16) . . ?
N1 C28 C27 122.21(16) . . ?
C30 C29 C26 121.58(16) . . ?
C34 C29 C26 120.01(16) . . ?
C34 C29 C30 118.19(16) . . ?
C31 C30 C29 120.80(17) . . ?
C30 C31 C32 120.71(17) . . ?
N2 C32 C31 120.36(16) . . ?
C33 C32 N2 121.29(16) . . ?
C33 C32 C31 118.34(16) . . ?
C34 C33 C32 120.64(16) . . ?
C33 C34 C29 121.24(17) . . ?
C36 C35 N2 120.63(18) . . ?
C40 C35 N2 119.84(18) . . ?
C40 C35 C36 119.53(19) . . ?
C37 C36 C35 119.7(2) . . ?
C38 C37 C36 120.9(2) . . ?
C37 C38 C39 119.5(2) . . ?
C40 C39 C38 120.6(2) . . ?
C39 C40 C35 119.9(2) . . ?
C42 C41 N2 120.80(19) . . ?
C46 C41 N2 119.77(17) . . ?
C46 C41 C42 119.42(19) . . ?
C41 C42 C43 119.2(2) . . ?
C42 C43 C44 120.5(2) . . ?
C45 C44 C43 119.6(2) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C41 121.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2285(4) . ?
Zn1 Cl2 2.2352(4) . ?
Zn1 N1 2.0457(15) . ?
Zn1 N3 2.0418(15) . ?
N1 C24 1.345(2) . ?
N1 C28 1.350(2) . ?
N2 C32 1.406(2) . ?
N2 C35 1.427(2) . ?
N2 C41 1.423(2) . ?
N3 C1 1.351(2) . ?
N3 C5 1.342(2) . ?
N4 C9 1.403(2) . ?
N4 C12 1.437(2) . ?
N4 C18 1.417(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.398(3) . ?
C3 C6 1.474(2) . ?
C4 C5 1.380(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.390(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.383(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.396(3) . ?
C16 C17 1.374(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.376(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.386(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.392(2) . ?
C26 C27 1.401(2) . ?
C26 C29 1.479(2) . ?
C27 C28 1.378(3) . ?
C29 C30 1.399(2) . ?
C29 C34 1.398(2) . ?
C30 C31 1.383(3) . ?
C31 C32 1.408(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.383(3) . ?
C35 C36 1.393(3) . ?
C35 C40 1.389(3) . ?
C36 C37 1.383(3) . ?
C37 C38 1.370(4) . ?
C38 C39 1.386(4) . ?
C39 C40 1.381(3) . ?
C41 C42 1.393(3) . ?
C41 C46 1.393(3) . ?
C42 C43 1.393(4) . ?
C43 C44 1.395(5) . ?
C44 C45 1.380(4) . ?
C45 C46 1.371(3) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9978 -0.0022 0.0025 -0.0029 0.0721 -0.0112
-0.9978 0.0022 -0.0025 0.0029 -0.0721 0.0112
0.0127 -0.0013 -0.9977 0.0778 -0.0359 -0.0595
-0.0185 -0.9934 -0.0065 0.0844 0.0174 0.0973
-0.0058 -0.9948 -1.0043 0.1622 -0.0185 0.0379
0.0058 0.9948 1.0043 -0.1622 0.0185 -0.0379
-2.0777 -0.9825 4.9773 -0.2986 0.0526 0.4171
2.1008 4.9616 -0.9602 -0.3502 0.0214 -0.5686
4.1288 3.9585 -4.9527 0.0396 0.0395 -0.7315
