#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:07:53 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248027.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_7248027
loop_
_publ_author_name
'Xia, Zhong-Gang'
'Shi, Yong-Sheng'
'Xiao, Tong'
'Zheng, Xiang-Jun'
_publ_section_title
;
 Multi-stimuli responsive behavior of two Zn(ii) complexes based on a
 Schiff base with high contrast
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1015
_journal_page_last               1021
_journal_paper_doi               10.1039/D3CE01214J
_journal_volume                  26
_journal_year                    2024
_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
_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             2023-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.374(3)
_cell_angle_beta                 99.647(2)
_cell_angle_gamma                96.671(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5135(2)
_cell_length_b                   12.1526(6)
_cell_length_c                   14.5092(4)
_cell_measurement_reflns_used    6048
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2080
_cell_measurement_theta_min      3.5990
_cell_volume                     1294.73(8)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_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_crystal_colour            'fluorescent intense red'
_exptl_crystal_density_diffrn    1.838
_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
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.135
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0337
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5234
_reflns_number_total             6107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01214j2.cif
_cod_data_source_block           20230310x
_cod_depositor_comments
'Adding full bibliography for 7248027--7248028.cif.'
_cod_database_code               7248027
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Zn I'
_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 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_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
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
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 . . .
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'
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_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_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) . . . . ?
