#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:20:48 +0300 (Fri, 05 May 2023) $
#$Revision: 283309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712343.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_7712343
loop_
_publ_author_name
'Fumoto, Takuma'
'Tanaka, Ryo'
'Ooyama, Yousuke'
_publ_section_title
;
 Aggregation-induced emission of a bis(imino)acenaphthene zinc complex
 with tetraphenylethene units.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5047
_journal_page_last               5055
_journal_paper_doi               10.1039/d2dt03525a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C64 H44 Cl2 N2 Zn, C H2 Cl2'
_chemical_formula_sum            'C65 H46 Cl4 N2 Zn'
_chemical_formula_weight         1062.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-14
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.345(2)
_cell_angle_beta                 105.894(2)
_cell_angle_gamma                97.538(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3907(3)
_cell_length_b                   15.0562(3)
_cell_length_c                   17.4004(5)
_cell_measurement_reflns_used    15260
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      31.5010
_cell_measurement_theta_min      2.2040
_cell_volume                     2937.28(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_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 0.845
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  22.00   0.50    8.00    --  -12.32 100.00 -66.00  134
  2  ω    -25.00  22.00   0.50    8.00    --   13.26 100.00 -66.00   94
  3  ω    -16.00  52.00   0.50    8.00    --   13.26-100.00-171.00  136
  4  ω    -33.00   8.00   0.50    8.00    --  -12.32  57.00-180.00   82
  5  ω    -83.00 -45.00   0.50    8.00    --  -12.32-178.00 -30.00   76
  6  ω    -39.00  62.00   0.50    8.00    --  -12.32  77.00   0.00  202
  7  ω    -77.00 -44.00   0.50    8.00    --  -12.32-178.00   0.00   66
  8  ω    -64.00  36.00   0.50    8.00    --   13.26 -38.00-150.00  200
  9  ω     55.00  93.00   0.50    8.00    --   13.26-178.00   0.00   76
 10  ω     21.00  51.00   0.50    8.00    --   13.26 -99.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413287000
_diffrn_orient_matrix_UB_12      -0.0052751000
_diffrn_orient_matrix_UB_13      0.0206629000
_diffrn_orient_matrix_UB_21      0.0444288000
_diffrn_orient_matrix_UB_22      0.0031057000
_diffrn_orient_matrix_UB_23      0.0370110000
_diffrn_orient_matrix_UB_31      0.0063345000
_diffrn_orient_matrix_UB_32      0.0496981000
_diffrn_orient_matrix_UB_33      0.0140652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.527
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.35a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         16552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0789P)²+2.9221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11174
_reflns_number_total             16552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03525a5.cif
_cod_data_source_block           exp_1144
_cod_depositor_comments
'Adding full bibliography for 7712343--7712344.cif.'
_cod_original_cell_volume        2937.28(13)
_cod_database_code               7712343
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C65H46Cl4N2Zn1
_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.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.645
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.40277(3) 0.26212(2) 0.77168(2) 0.02569(10) Uani 1 1 d . . . . .
Cl1 Cl 0.43816(9) 0.25302(6) 0.90002(5) 0.0473(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22980(8) 0.26034(9) 0.69741(6) 0.0590(3) Uani 1 1 d . . . . .
N1 N 0.48225(19) 0.16505(15) 0.70973(14) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.5464(2) 0.35530(15) 0.77256(14) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.5850(2) 0.20332(18) 0.71702(17) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.6222(2) 0.31014(18) 0.75549(17) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.7450(2) 0.3358(2) 0.76668(19) 0.0278(6) Uani 1 1 d . . . . .
C4 C 0.8288(3) 0.4184(2) 0.8057(2) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.809492 0.476524 0.828260 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9437(3) 0.4142(2) 0.8111(2) 0.0394(8) Uani 1 1 d . . . . .
H5 H 1.001772 0.470472 0.838811 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9748(3) 0.3318(2) 0.7780(2) 0.0385(8) Uani 1 1 d . . . . .
H6 H 1.052867 0.332315 0.781709 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8907(3) 0.2459(2) 0.7383(2) 0.0332(7) Uani 1 1 d . . . . .
C8 C 0.9109(3) 0.1549(2) 0.7036(2) 0.0395(8) Uani 1 1 d . . . . .
H8 H 0.985703 0.148282 0.702596 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8211(3) 0.0767(2) 0.6716(2) 0.0365(7) Uani 1 1 d . . . . .
H9 H 0.835908 0.016579 0.648861 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7084(3) 0.0823(2) 0.67117(19) 0.0287(6) Uani 1 1 d . . . . .
H10 H 0.649114 0.026729 0.650203 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6855(2) 0.16925(19) 0.70155(17) 0.0243(6) Uani 1 1 d . . . . .
C12 C 0.7772(2) 0.2504(2) 0.73422(19) 0.0276(6) Uani 1 1 d . . . . .
C13 C 0.5675(2) 0.45587(18) 0.79678(18) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.6021(3) 0.50363(19) 0.74610(18) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.615674 0.469585 0.696572 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6165(2) 0.60053(19) 0.76795(18) 0.0265(6) Uani 1 1 d . . . . .
H15 H 0.640193 0.632877 0.733289 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5965(2) 0.65137(18) 0.84028(18) 0.0242(6) Uani 1 1 d . . . . .
C17 C 0.5598(3) 0.6026(2) 0.8892(2) 0.0332(7) Uani 1 1 d . . . . .
H17 H 0.544889 0.636444 0.938199 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5444(3) 0.5047(2) 0.86755(19) 0.0296(6) Uani 1 1 d . . . . .
H18 H 0.518300 0.471969 0.901101 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6112(2) 0.75689(19) 0.86392(17) 0.0246(6) Uani 1 1 d . . . . .
C20 C 0.5052(2) 0.79021(18) 0.87000(17) 0.0242(6) Uani 1 1 d . . . . .
C21 C 0.5063(3) 0.85827(19) 0.94289(18) 0.0284(6) Uani 1 1 d . . . . .
H21 H 0.576118 0.885874 0.988293 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4051(3) 0.8854(2) 0.9487(2) 0.0382(8) Uani 1 1 d . . . . .
H22 H 0.405881 0.931539 0.998266 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3030(3) 0.8455(2) 0.8826(2) 0.0390(8) Uani 1 1 d . . . . .
H23 H 0.234103 0.864428 0.886915 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3011(3) 0.7786(2) 0.8107(2) 0.0355(7) Uani 1 1 d . . . . .
H24 H 0.231342 0.751974 0.765137 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4011(2) 0.7501(2) 0.80483(19) 0.0293(6) Uani 1 1 d . . . . .
H25 H 0.398859 0.702467 0.755698 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7148(2) 0.81313(18) 0.87869(18) 0.0253(6) Uani 1 1 d . . . . .
C27 C 0.8191(2) 0.77231(19) 0.88334(19) 0.0289(6) Uani 1 1 d . . . . .
C28 C 0.8537(3) 0.7237(2) 0.9405(2) 0.0412(8) Uani 1 1 d . . . . .
H28 H 0.812256 0.718407 0.978241 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9490(3) 0.6829(2) 0.9428(3) 0.0488(10) Uani 1 1 d . . . . .
H29 H 0.972163 0.649675 0.981774 0.059 Uiso 1 1 calc R U . . .
C30 C 1.0094(3) 0.6909(2) 0.8880(3) 0.0503(10) Uani 1 1 d . . . . .
H30 H 1.073548 0.662357 0.889096 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9781(3) 0.7394(2) 0.8325(2) 0.0446(9) Uani 1 1 d . . . . .
H31 H 1.020570 0.744916 0.795461 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8831(3) 0.7812(2) 0.8303(2) 0.0358(7) Uani 1 1 d . . . . .
H32 H 0.862260 0.815896 0.792200 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7329(2) 0.91692(18) 0.89059(17) 0.0236(6) Uani 1 1 d . . . . .
C34 C 0.8375(3) 0.9764(2) 0.94671(19) 0.0303(6) Uani 1 1 d . . . . .
H34 H 0.894129 0.950449 0.977070 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8593(3) 1.0729(2) 0.9583(2) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.930072 1.112281 0.997000 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7787(3) 1.1119(2) 0.9141(2) 0.0328(7) Uani 1 1 d . . . . .
H36 H 0.793831 1.177639 0.921652 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6748(3) 1.0533(2) 0.85824(18) 0.0303(6) Uani 1 1 d . . . . .
H37 H 0.618566 1.079678 0.828037 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6526(3) 0.95693(19) 0.84616(17) 0.0261(6) Uani 1 1 d . . . . .
H38 H 0.581762 0.917951 0.807164 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4335(2) 0.06710(18) 0.66866(17) 0.0206(5) Uani 1 1 d . . . . .
C40 C 0.3815(3) 0.01633(19) 0.70996(18) 0.0267(6) Uani 1 1 d . . . . .
H40 H 0.378341 0.046889 0.764330 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2264(3) -0.5793(2) 0.3748(2) 0.0357(7) Uani 1 1 d . . . . .
H41 H 0.197939 -0.644192 0.342803 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3340(3) -0.07962(19) 0.67092(18) 0.0282(6) Uani 1 1 d . . . . .
H42 H 0.298722 -0.114583 0.699107 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3375(2) -0.12515(18) 0.59112(17) 0.0222(5) Uani 1 1 d . . . . .
C44 C 0.3832(2) -0.07177(18) 0.54850(17) 0.0229(5) Uani 1 1 d . . . . .
H44 H 0.382224 -0.101486 0.492808 0.027 Uiso 1 1 calc R U . . .
C45 C 0.4297(2) 0.02367(19) 0.58612(17) 0.0251(6) Uani 1 1 d . . . . .
H45 H 0.458961 0.059657 0.556013 0.030 Uiso 1 1 calc R U . . .
C46 C 0.2910(2) -0.22926(18) 0.55018(17) 0.0232(5) Uani 1 1 d . . . . .
C47 C 0.1681(2) -0.26201(19) 0.54215(18) 0.0274(6) Uani 1 1 d . . . . .
C48 C 0.0869(3) -0.2141(2) 0.5102(2) 0.0375(7) Uani 1 1 d . . . . .
H48 H 0.110734 -0.159956 0.495639 0.045 Uiso 1 1 calc R U . . .
C49 C -0.0286(3) -0.2447(3) 0.4993(2) 0.0486(9) Uani 1 1 d . . . . .
H49 H -0.083679 -0.212615 0.475944 0.058 Uiso 1 1 calc R U . . .
C50 C -0.0632(3) -0.3218(3) 0.5224(3) 0.0510(10) Uani 1 1 d . . . . .
H50 H -0.142160 -0.342595 0.515258 0.061 Uiso 1 1 calc R U . . .
C51 C 0.0167(3) -0.3689(3) 0.5559(3) 0.0501(10) Uani 1 1 d . . . . .
H51 H -0.007233 -0.421821 0.571967 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1326(3) -0.3385(2) 0.5662(2) 0.0359(7) Uani 1 1 d . . . . .
H52 H 0.187552 -0.370448 0.589913 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3554(2) -0.28696(18) 0.52157(17) 0.0240(6) Uani 1 1 d . . . . .
C54 C 0.4814(2) -0.25309(18) 0.53861(18) 0.0230(5) Uani 1 1 d . . . . .
C55 C 0.5276(2) -0.26664(19) 0.47273(18) 0.0265(6) Uani 1 1 d . . . . .
H55 H 0.478627 -0.299205 0.416775 0.032 Uiso 1 1 calc R U . . .
C56 C 0.6432(3) -0.2337(2) 0.4872(2) 0.0308(6) Uani 1 1 d . . . . .
H56 H 0.672926 -0.242793 0.441578 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7157(3) -0.1869(2) 0.5693(2) 0.0324(7) Uani 1 1 d . . . . .
H57 H 0.795212 -0.164035 0.579742 0.039 Uiso 1 1 calc R U . . .
C58 C 0.6719(3) -0.1740(2) 0.6351(2) 0.0319(7) Uani 1 1 d . . . . .
H58 H 0.721577 -0.142271 0.691020 0.038 Uiso 1 1 calc R U . . .
C59 C 0.5558(2) -0.2070(2) 0.62055(18) 0.0279(6) Uani 1 1 d . . . . .
H59 H 0.526680 -0.198249 0.666555 0.033 Uiso 1 1 calc R U . . .
C60 C 0.3086(2) -0.38845(19) 0.47002(18) 0.0263(6) Uani 1 1 d . . . . .
C61 C 0.2103(3) -0.4170(2) 0.39940(19) 0.0292(6) Uani 1 1 d . . . . .
H61 H 0.170650 -0.371491 0.383421 0.035 Uiso 1 1 calc R U . . .
C62 C 0.1698(3) -0.5122(2) 0.3522(2) 0.0336(7) Uani 1 1 d . . . . .
H62 H 0.102890 -0.531161 0.303988 0.040 Uiso 1 1 calc R U . . .
C63 C 0.3243(3) -0.5515(2) 0.4443(2) 0.0388(8) Uani 1 1 d . . . . .
H63 H 0.363434 -0.597279 0.460253 0.047 Uiso 1 1 calc R U . . .
C64 C 0.3658(3) -0.4566(2) 0.4910(2) 0.0334(7) Uani 1 1 d . . . . .
H64 H 0.434326 -0.437927 0.537929 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl 0.03753(10) -0.08291(9) 0.72065(7) 0.0698(3) Uani 1 1 d . . . . .
Cl4 Cl 0.17462(12) 0.08843(9) 0.85320(8) 0.0786(4) Uani 1 1 d . . . . .
C65 C 0.0557(4) -0.0041(4) 0.8215(3) 0.0673(12) Uani 1 1 d . . . . .
H65A H -0.014101 0.021663 0.819729 0.081 Uiso 1 1 calc R U . . .
H65B H 0.065648 -0.038878 0.862977 0.081 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 21 -4 0.0777
-10 0 23 0.0836
0 20 1 0.0859
-16 -2 -1 0.0436
-2 0 23 0.0650
3 -15 -12 0.1201
-1 -16 21 0.0995
1 15 -21 0.0538
14 3 6 0.1031
14 -12 5 0.1350
2 -20 -1 0.1149
15 -1 -17 0.0737
14 -9 -15 0.0853
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
Cl2 Zn1 Cl1 120.50(4) . . ?
N1 Zn1 Cl1 106.65(7) . . ?
N1 Zn1 Cl2 114.37(7) . . ?
N1 Zn1 N2 79.93(9) . . ?
N2 Zn1 Cl1 106.84(7) . . ?
N2 Zn1 Cl2 120.89(8) . . ?
C1 N1 Zn1 111.81(17) . . ?
C1 N1 C39 122.8(2) . . ?
C39 N1 Zn1 125.32(17) . . ?
C2 N2 Zn1 110.61(17) . . ?
C2 N2 C13 121.8(2) . . ?
C13 N2 Zn1 127.29(18) . . ?
N1 C1 C2 117.1(2) . . ?
N1 C1 C11 135.9(2) . . ?
C11 C1 C2 106.9(2) . . ?
N2 C2 C1 117.6(2) . . ?
N2 C2 C3 135.3(2) . . ?
C3 C2 C1 107.1(2) . . ?
C4 C3 C2 134.5(3) . . ?
C4 C3 C12 119.2(3) . . ?
C12 C3 C2 106.1(2) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 126.3(3) . . ?
C12 C7 C6 116.9(3) . . ?
C12 C7 C8 116.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C1 135.3(3) . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 C1 105.7(2) . . ?
C3 C12 C11 114.1(3) . . ?
C7 C12 C3 122.7(3) . . ?
C7 C12 C11 123.1(3) . . ?
C14 C13 N2 120.4(2) . . ?
C18 C13 N2 119.1(3) . . ?
C18 C13 C14 120.3(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C19 120.8(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C19 120.4(2) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.3(3) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C16 113.9(2) . . ?
C26 C19 C16 120.6(2) . . ?
C26 C19 C20 125.5(2) . . ?
C21 C20 C19 120.8(3) . . ?
C25 C20 C19 120.4(2) . . ?
C25 C20 C21 118.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C19 C26 C27 120.2(2) . . ?
C19 C26 C33 123.9(3) . . ?
C27 C26 C33 115.9(2) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 C32 118.6(3) . . ?
C32 C27 C26 120.8(3) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C26 118.8(3) . . ?
C38 C33 C26 123.0(2) . . ?
C38 C33 C34 118.2(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C40 C39 N1 118.6(2) . . ?
C40 C39 C45 120.1(2) . . ?
C45 C39 N1 121.2(2) . . ?
C39 C40 H40 120.3 . . ?
C42 C40 C39 119.3(3) . . ?
C42 C40 H40 120.3 . . ?
C62 C41 H41 120.2 . . ?
C63 C41 H41 120.2 . . ?
C63 C41 C62 119.6(3) . . ?
C40 C42 H42 119.5 . . ?
C40 C42 C43 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 118.8(2) . . ?
C42 C43 C46 121.2(2) . . ?
C44 C43 C46 120.0(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C39 C45 H45 120.2 . . ?
C44 C45 C39 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C43 114.6(2) . . ?
C53 C46 C43 121.7(2) . . ?
C53 C46 C47 123.7(2) . . ?
C48 C47 C46 119.3(3) . . ?
C52 C47 C46 121.8(3) . . ?
C52 C47 C48 118.9(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.5(3) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C46 C53 C54 121.9(2) . . ?
C46 C53 C60 123.6(2) . . ?
C60 C53 C54 114.5(2) . . ?
C55 C54 C53 120.7(2) . . ?
C59 C54 C53 121.1(2) . . ?
C59 C54 C55 118.2(2) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(3) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 119.8 . . ?
C58 C59 C54 120.4(3) . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C53 121.7(3) . . ?
C64 C60 C53 119.7(3) . . ?
C64 C60 C61 118.6(3) . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C41 C62 C61 120.6(3) . . ?
C41 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C41 C63 H63 119.9 . . ?
C41 C63 C64 120.1(3) . . ?
C64 C63 H63 119.9 . . ?
C60 C64 H64 119.5 . . ?
C63 C64 C60 121.0(3) . . ?
C63 C64 H64 119.5 . . ?
Cl3 C65 H65A 109.4 . . ?
Cl3 C65 H65B 109.4 . . ?
Cl4 C65 Cl3 111.3(3) . . ?
Cl4 C65 H65A 109.4 . . ?
Cl4 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
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 2.1999(9) . ?
Zn1 Cl2 2.1711(10) . ?
Zn1 N1 2.096(2) . ?
Zn1 N2 2.111(2) . ?
N1 C1 1.284(3) . ?
N1 C39 1.422(3) . ?
N2 C2 1.283(4) . ?
N2 C13 1.427(3) . ?
C1 C2 1.521(4) . ?
C1 C11 1.471(4) . ?
C2 C3 1.465(4) . ?
C3 C4 1.383(4) . ?
C3 C12 1.416(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(4) . ?
C7 C8 1.428(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C11 C12 1.422(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(4) . ?
C16 C17 1.388(4) . ?
C16 C19 1.504(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.487(4) . ?
C19 C26 1.359(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(4) . ?
C26 C33 1.499(4) . ?
C27 C28 1.394(5) . ?
C27 C32 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(4) . ?
C33 C38 1.391(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 C45 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C41 C62 1.383(5) . ?
C41 C63 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(4) . ?
C43 C44 1.393(4) . ?
C43 C46 1.498(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.493(4) . ?
C46 C53 1.346(4) . ?
C47 C48 1.392(5) . ?
C47 C52 1.385(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.497(4) . ?
C53 C60 1.494(4) . ?
C54 C55 1.397(4) . ?
C54 C59 1.397(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.394(4) . ?
C60 C64 1.391(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.389(4) . ?
C64 H64 0.9500 . ?
Cl3 C65 1.774(5) . ?
Cl4 C65 1.739(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
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
Zn1 N1 C1 C2 -8.9(3) . . . . ?
Zn1 N1 C1 C11 166.6(3) . . . . ?
Zn1 N1 C39 C40 -46.1(3) . . . . ?
Zn1 N1 C39 C45 129.1(2) . . . . ?
Zn1 N2 C2 C1 15.5(3) . . . . ?
Zn1 N2 C2 C3 -161.8(3) . . . . ?
Zn1 N2 C13 C14 -132.4(2) . . . . ?
Zn1 N2 C13 C18 42.4(4) . . . . ?
N1 C1 C2 N2 -4.8(4) . . . . ?
N1 C1 C2 C3 173.2(2) . . . . ?
N1 C1 C11 C10 1.8(6) . . . . ?
N1 C1 C11 C12 -172.2(3) . . . . ?
N1 C39 C40 C42 -179.6(3) . . . . ?
N1 C39 C45 C44 179.2(3) . . . . ?
N2 C2 C3 C4 5.6(6) . . . . ?
N2 C2 C3 C12 179.4(3) . . . . ?
N2 C13 C14 C15 176.7(3) . . . . ?
N2 C13 C18 C17 -177.0(3) . . . . ?
C1 N1 C39 C40 129.8(3) . . . . ?
C1 N1 C39 C45 -55.1(4) . . . . ?
C1 C2 C3 C4 -171.8(3) . . . . ?
C1 C2 C3 C12 1.9(3) . . . . ?
C1 C11 C12 C3 -2.6(3) . . . . ?
C1 C11 C12 C7 174.0(3) . . . . ?
C2 N2 C13 C14 54.5(4) . . . . ?
C2 N2 C13 C18 -130.7(3) . . . . ?
C2 C1 C11 C10 177.6(3) . . . . ?
C2 C1 C11 C12 3.6(3) . . . . ?
C2 C3 C4 C5 173.5(3) . . . . ?
C2 C3 C12 C7 -176.3(3) . . . . ?
C2 C3 C12 C11 0.4(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C3 C12 C7 -1.3(5) . . . . ?
C4 C3 C12 C11 175.3(3) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C5 C6 C7 C8 -177.9(4) . . . . ?
C5 C6 C7 C12 0.7(5) . . . . ?
C6 C7 C8 C9 175.9(4) . . . . ?
C6 C7 C12 C3 0.8(5) . . . . ?
C6 C7 C12 C11 -175.6(3) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C7 C12 C3 179.5(3) . . . . ?
C8 C7 C12 C11 3.2(5) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C9 C10 C11 C1 -174.9(3) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C3 -177.8(3) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C11 C1 C2 N2 178.5(2) . . . . ?
C11 C1 C2 C3 -3.5(3) . . . . ?
C12 C3 C4 C5 0.4(5) . . . . ?
C12 C7 C8 C9 -2.7(5) . . . . ?
C13 N2 C2 C1 -170.5(2) . . . . ?
C13 N2 C2 C3 12.3(5) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 -2.2(5) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C19 -179.5(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C19 C20 120.7(3) . . . . ?
C15 C16 C19 C26 -60.1(4) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?
C16 C19 C20 C21 126.3(3) . . . . ?
C16 C19 C20 C25 -50.0(4) . . . . ?
C16 C19 C26 C27 -8.5(4) . . . . ?
C16 C19 C26 C33 171.1(3) . . . . ?
C17 C16 C19 C20 -57.5(4) . . . . ?
C17 C16 C19 C26 121.7(3) . . . . ?
C18 C13 C14 C15 1.9(4) . . . . ?
C19 C16 C17 C18 179.2(3) . . . . ?
C19 C20 C21 C22 -177.2(3) . . . . ?
C19 C20 C25 C24 178.2(3) . . . . ?
C19 C26 C27 C28 -56.6(4) . . . . ?
C19 C26 C27 C32 122.8(3) . . . . ?
C19 C26 C33 C34 145.9(3) . . . . ?
C19 C26 C33 C38 -36.7(4) . . . . ?
C20 C19 C26 C27 170.6(3) . . . . ?
C20 C19 C26 C33 -9.8(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C20 C25 C24 1.8(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C20 -1.9(5) . . . . ?
C25 C20 C21 C22 -0.8(4) . . . . ?
C26 C19 C20 C21 -52.9(4) . . . . ?
C26 C19 C20 C25 130.8(3) . . . . ?
C26 C27 C28 C29 177.8(3) . . . . ?
C26 C27 C32 C31 -177.4(3) . . . . ?
C26 C33 C34 C35 178.5(3) . . . . ?
C26 C33 C38 C37 -178.5(3) . . . . ?
C27 C26 C33 C34 -34.5(4) . . . . ?
C27 C26 C33 C38 142.9(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C27 C32 C31 2.1(4) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C27 -1.1(5) . . . . ?
C32 C27 C28 C29 -1.6(4) . . . . ?
C33 C26 C27 C28 123.8(3) . . . . ?
C33 C26 C27 C32 -56.8(4) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C33 C38 C37 -1.1(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C38 C33 C34 C35 1.0(4) . . . . ?
C39 N1 C1 C2 174.7(2) . . . . ?
C39 N1 C1 C11 -9.8(5) . . . . ?
C39 C40 C42 C43 -0.3(5) . . . . ?
C40 C39 C45 C44 -5.8(4) . . . . ?
C40 C42 C43 C44 -4.0(4) . . . . ?
C40 C42 C43 C46 177.4(3) . . . . ?
C41 C63 C64 C60 1.5(5) . . . . ?
C42 C43 C44 C45 3.4(4) . . . . ?
C42 C43 C46 C47 56.2(4) . . . . ?
C42 C43 C46 C53 -125.3(3) . . . . ?
C43 C44 C45 C39 1.4(4) . . . . ?
C43 C46 C47 C48 47.9(4) . . . . ?
C43 C46 C47 C52 -131.6(3) . . . . ?
C43 C46 C53 C54 8.0(4) . . . . ?
C43 C46 C53 C60 -171.3(3) . . . . ?
C44 C43 C46 C47 -122.4(3) . . . . ?
C44 C43 C46 C53 56.1(4) . . . . ?
C45 C39 C40 C42 5.2(4) . . . . ?
C46 C43 C44 C45 -178.0(3) . . . . ?
C46 C47 C48 C49 177.8(3) . . . . ?
C46 C47 C52 C51 -178.4(3) . . . . ?
C46 C53 C54 C55 -126.9(3) . . . . ?
C46 C53 C54 C59 53.0(4) . . . . ?
C46 C53 C60 C61 49.3(4) . . . . ?
C46 C53 C60 C64 -132.6(3) . . . . ?
C47 C46 C53 C54 -173.7(3) . . . . ?
C47 C46 C53 C60 7.1(5) . . . . ?
C47 C48 C49 C50 1.7(5) . . . . ?
C48 C47 C52 C51 2.1(5) . . . . ?
C48 C49 C50 C51 -0.3(6) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C47 -0.7(5) . . . . ?
C52 C47 C48 C49 -2.6(5) . . . . ?
C53 C46 C47 C48 -130.5(3) . . . . ?
C53 C46 C47 C52 50.0(4) . . . . ?
C53 C54 C55 C56 178.3(3) . . . . ?
C53 C54 C59 C58 -178.4(3) . . . . ?
C53 C60 C61 C62 179.2(3) . . . . ?
C53 C60 C64 C63 179.9(3) . . . . ?
C54 C53 C60 C61 -130.0(3) . . . . ?
C54 C53 C60 C64 48.1(4) . . . . ?
C54 C55 C56 C57 0.8(4) . . . . ?
C55 C54 C59 C58 1.4(4) . . . . ?
C55 C56 C57 C58 0.0(5) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C54 -0.6(5) . . . . ?
C59 C54 C55 C56 -1.5(4) . . . . ?
C60 C53 C54 C55 52.4(4) . . . . ?
C60 C53 C54 C59 -127.7(3) . . . . ?
C60 C61 C62 C41 0.2(4) . . . . ?
C61 C60 C64 C63 -1.9(5) . . . . ?
C62 C41 C63 C64 -0.1(5) . . . . ?
C63 C41 C62 C61 -0.7(5) . . . . ?
C64 C60 C61 C62 1.1(4) . . . . ?
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
0.1515 20.8144 -4.3126 -0.2052 -0.0882 0.9747
-10.3987 -0.4297 22.5911 0.8988 0.3728 0.2305
-0.1493 19.6983 1.0454 -0.0761 0.0932 0.9927
-15.6121 -2.1494 -1.1064 0.6337 -0.7413 -0.2213
-2.3809 0.4814 23.0614 0.5724 0.7492 0.3332
2.6710 -14.9259 -11.7641 -0.2747 -0.3631 -0.8903
-0.5307 -15.6634 20.6062 0.5303 0.6904 -0.4920
0.6425 15.0551 -21.1143 -0.5423 -0.7062 0.4553
13.7242 2.5338 5.9630 -0.4574 0.8383 0.2967
14.4573 -11.9930 5.0538 -0.4298 0.7921 -0.4334
2.4573 -20.2410 -0.6652 -0.0085 0.0217 -0.9997
15.1221 -1.2345 -17.3712 -0.9774 0.0251 -0.2099
13.5400 -9.0232 -14.8973 -0.8198 0.0222 -0.5722
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 99.4 19.5 ?
2 0.000 0.500 1.000 427.8 117.7 ?
