#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:11:05 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242892.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_7242892
loop_
_publ_author_name
'Fiore, Cecilia'
'Shemchuk, Oleksii'
'Grepioni, Fabrizia'
'Turner, Raymond J.'
'Braga, Dario'
_publ_section_title
;
 Proflavine and zinc chloride “team chemistry”: combining
 antibacterial agents via solid-state interaction
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4494
_journal_page_last               4499
_journal_paper_doi               10.1039/D1CE00612F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Cl4 Zn, 2(C13 H12 N3), H2 O'
_chemical_formula_sum            'C26 H26 Cl4 N6 O Zn'
_chemical_formula_weight         645.70
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-03 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.796(4)
_cell_angle_beta                 93.143(4)
_cell_angle_gamma                112.422(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7727(4)
_cell_length_b                   10.1439(5)
_cell_length_c                   16.8688(9)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2810
_cell_measurement_theta_min      3.6940
_cell_volume                     1349.85(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   1.00   75.00    --   17.77  77.00  90.00   26
  2  ω    -50.00  35.00   1.00   75.00    --   17.77 -57.00-150.00   85
  3  ω     -9.00  38.00   1.00   75.00    --   17.77  77.00 -30.00   47
  4  ω     -2.00  38.00   1.00   75.00    --   17.77  77.00-180.00   40
  5  ω    -19.00  56.00   1.00   75.00    --   17.77 -99.00  90.00   75
  6  ω    -48.00  53.00   1.00   75.00    --   17.77 -19.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0265522000
_diffrn_orient_matrix_UB_12      -0.0392079000
_diffrn_orient_matrix_UB_13      -0.0317039000
_diffrn_orient_matrix_UB_21      -0.0534959000
_diffrn_orient_matrix_UB_22      0.0099584000
_diffrn_orient_matrix_UB_23      -0.0292349000
_diffrn_orient_matrix_UB_31      0.0650712000
_diffrn_orient_matrix_UB_32      0.0662734000
_diffrn_orient_matrix_UB_33      -0.0029391000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0636
_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)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3296
_reflns_number_total             4754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00612f2.cif
_cod_data_source_block           zncl2_prf
_cod_depositor_comments
'Adding full bibliography for 7242890--7242893.cif.'
_cod_original_cell_volume        1349.85(12)
_cod_database_code               7242892
_shelx_shelxl_version_number     2016/6
_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   0.936
_shelx_estimated_absorpt_t_min   0.867
_reflns_odcompleteness_completeness 99.75
_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,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O00A(H00J,H00L)
2.b Rotating group:
 N008(H00A,H00B), N009(H00C,H00D), N00D(H00H,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
2.d X=CH2 refined with riding coordinates:
 N00B(H00E,H00F)
;
_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 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.962
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
Zn01 Zn 0.00474(7) 0.07258(6) 0.24339(4) 0.04292(19) Uani 1 1 d . . . . .
Cl02 Cl 0.05996(14) 0.29236(12) 0.32597(8) 0.0495(4) Uani 1 1 d . . . . .
Cl03 Cl -0.08496(17) -0.10304(13) 0.31741(8) 0.0580(4) Uani 1 1 d . . . . .
Cl04 Cl -0.20051(16) 0.04317(15) 0.14457(9) 0.0687(4) Uani 1 1 d . . . . .
Cl05 Cl 0.22609(17) 0.06411(15) 0.18418(10) 0.0702(5) Uani 1 1 d . . . . .
N006 N 0.3967(5) 0.6013(4) 0.3878(3) 0.0374(11) Uani 1 1 d . . . . .
N007 N 0.3209(5) 0.3749(4) 0.1023(3) 0.0395(11) Uani 1 1 d . . . . .
N008 N 0.1200(4) 0.9018(4) 0.5038(3) 0.0530(12) Uani 1 1 d . . . . .
H00A H 0.043080 0.846261 0.464003 0.064 Uiso 1 1 d R U . . .
H00B H 0.078484 0.901427 0.548885 0.064 Uiso 1 1 d R U . . .
N009 N 0.6657(5) 0.3068(4) 0.2569(3) 0.0589(12) Uani 1 1 d . . . . .
H00C H 0.723896 0.262383 0.273594 0.071 Uiso 1 1 d R U . . .
H00D H 0.567473 0.242038 0.235196 0.071 Uiso 1 1 d R U . . .
O00A O 0.0115(5) 0.1663(4) 0.0034(3) 0.0807(12) Uani 1 1 d G . . . .
H00J H -0.017952 0.124788 -0.046826 0.121 Uiso 1 1 d G U . . .
H00L H -0.051734 0.105003 0.027837 0.121 Uiso 1 1 d G U . . .
N00B N 0.6115(5) 0.1223(4) -0.0456(3) 0.0570(12) Uani 1 1 d . . . . .
H00E H 0.522232 0.043357 -0.058149 0.068 Uiso 1 1 calc R U . . .
H00F H 0.702070 0.123380 -0.063189 0.068 Uiso 1 1 calc R U . . .
C00C C 0.5240(5) 0.5556(4) 0.3859(3) 0.0321(11) Uani 1 1 d . . . . .
N00D N -0.0048(5) 0.6071(4) 0.2375(3) 0.0616(13) Uani 1 1 d . . . . .
H00H H -0.046457 0.534785 0.260418 0.074 Uiso 1 1 d R U . . .
H00I H 0.011794 0.687507 0.271480 0.074 Uiso 1 1 d R U . . .
C00E C 0.4636(5) 0.3712(5) 0.0761(3) 0.0354(11) Uani 1 1 d . . . . .
C00F C 0.5141(5) 0.7705(4) 0.5150(3) 0.0352(12) Uani 1 1 d . . . . .
C00G C 0.5229(5) 0.4473(5) 0.3220(3) 0.0387(12) Uani 1 1 d . . . . .
H00G H 0.434423 0.403897 0.279749 0.046 Uiso 1 1 calc R U . . .
C00H C 0.6095(5) 0.5042(5) 0.0961(3) 0.0375(12) Uani 1 1 d . . . . .
C00I C 0.3848(5) 0.7058(4) 0.4483(3) 0.0324(11) Uani 1 1 d . . . . .
C00J C 0.6545(5) 0.6214(4) 0.4519(3) 0.0329(11) Uani 1 1 d . . . . .
C00K C 0.6451(5) 0.7251(4) 0.5147(3) 0.0370(12) Uani 1 1 d . . . . .
H00K H 0.729787 0.766630 0.558708 0.044 Uiso 1 1 calc R U . . .
C00L C 0.3062(6) 0.4954(5) 0.1466(3) 0.0357(11) Uani 1 1 d . . . . .
C00M C 0.1431(6) 0.6120(5) 0.2134(3) 0.0467(13) Uani 1 1 d . . . . .
C00N C 0.2504(5) 0.7456(4) 0.4446(3) 0.0348(11) Uani 1 1 d . . . . .
H00N H 0.166103 0.701630 0.400407 0.042 Uiso 1 1 calc R U . . .
C00O C 0.4655(5) 0.2444(5) 0.0302(3) 0.0396(12) Uani 1 1 d . . . . .
H00O H 0.369348 0.158671 0.018532 0.047 Uiso 1 1 calc R U . . .
C00P C 0.2435(6) 0.8510(5) 0.5069(3) 0.0396(12) Uani 1 1 d . . . . .
C00Q C 0.3685(6) 0.9139(5) 0.5756(3) 0.0434(13) Uani 1 1 d . . . . .
H00Q H 0.359992 0.981833 0.618599 0.052 Uiso 1 1 calc R U . . .
C00R C 0.1551(6) 0.4876(5) 0.1700(3) 0.0414(13) Uani 1 1 d . . . . .
H00R H 0.062190 0.399271 0.156492 0.050 Uiso 1 1 calc R U . . .
C00S C 0.5004(6) 0.8759(5) 0.5791(3) 0.0453(13) Uani 1 1 d . . . . .
H00S H 0.582892 0.919438 0.624069 0.054 Uiso 1 1 calc R U . . .
C00T C 0.6095(6) 0.2442(5) 0.0015(3) 0.0429(13) Uani 1 1 d . . . . .
C00U C 0.4510(6) 0.6271(5) 0.1666(3) 0.0388(12) Uani 1 1 d . . . . .
C00V C 0.6549(6) 0.4042(5) 0.3217(3) 0.0398(12) Uani 1 1 d . . . . .
C00W C 0.7844(5) 0.5702(5) 0.4501(3) 0.0434(13) Uani 1 1 d . . . . .
H00W H 0.870792 0.609294 0.493268 0.052 Uiso 1 1 calc R U . . .
C00X C 0.2859(7) 0.7449(5) 0.2326(3) 0.0522(14) Uani 1 1 d . . . . .
H00X H 0.277175 0.829272 0.260735 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.7858(6) 0.4679(5) 0.3883(3) 0.0455(14) Uani 1 1 d . . . . .
H00Y H 0.873470 0.437684 0.388638 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.5972(6) 0.6271(5) 0.1406(3) 0.0466(13) Uani 1 1 d . . . . .
H00Z H 0.691750 0.714113 0.153741 0.056 Uiso 1 1 calc R U . . .
C010 C 0.7557(6) 0.4983(6) 0.0657(3) 0.0503(14) Uani 1 1 d . . . . .
H010 H 0.853410 0.582733 0.076821 0.060 Uiso 1 1 calc R U . . .
C011 C 0.4327(7) 0.7527(5) 0.2116(3) 0.0527(14) Uani 1 1 d . . . . .
H011 H 0.524715 0.841563 0.226400 0.063 Uiso 1 1 calc R U . . .
C012 C 0.7557(6) 0.3739(6) 0.0213(3) 0.0519(14) Uani 1 1 d . . . . .
H012 H 0.853711 0.373204 0.003183 0.062 Uiso 1 1 calc R U . . .
H006 H 0.317(5) 0.559(4) 0.360(3) 0.028(14) Uiso 1 1 d . . . . .
H007 H 0.239(5) 0.300(4) 0.090(3) 0.039(15) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
Cl02 Zn01 Cl03 108.61(5) . . ?
Cl02 Zn01 Cl04 104.87(5) . . ?
Cl04 Zn01 Cl03 111.19(5) . . ?
Cl05 Zn01 Cl02 112.68(5) . . ?
Cl05 Zn01 Cl03 110.65(5) . . ?
Cl05 Zn01 Cl04 108.72(6) . . ?
C00C N006 C00I 125.4(5) . . ?
C00C N006 H006 121(3) . . ?
C00I N006 H006 112(3) . . ?
C00E N007 C00L 125.2(4) . . ?
C00E N007 H007 117(3) . . ?
C00L N007 H007 118(3) . . ?
H00A N008 H00B 109.4 . . ?
C00P N008 H00A 109.5 . . ?
C00P N008 H00B 109.5 . . ?
H00C N009 H00D 108.6 . . ?
C00V N009 H00C 108.9 . . ?
C00V N009 H00D 110.5 . . ?
H00J O00A H00L 104.4 . . ?
H00E N00B H00F 120.0 . . ?
C00T N00B H00E 120.0 . . ?
C00T N00B H00F 120.0 . . ?
N006 C00C C00G 120.8(4) . . ?
N006 C00C C00J 117.4(4) . . ?
C00G C00C C00J 121.8(4) . . ?
H00H N00D H00I 109.5 . . ?
C00M N00D H00H 109.5 . . ?
C00M N00D H00I 109.5 . . ?
N007 C00E C00H 117.5(4) . . ?
N007 C00E C00O 121.0(4) . . ?
C00O C00E C00H 121.4(4) . . ?
C00I C00F C00S 117.7(4) . . ?
C00K C00F C00I 118.4(5) . . ?
C00K C00F C00S 123.9(5) . . ?
C00C C00G H00G 120.4 . . ?
C00C C00G C00V 119.3(5) . . ?
C00V C00G H00G 120.4 . . ?
C00Z C00H C00E 118.1(4) . . ?
C00Z C00H C010 125.5(4) . . ?
C010 C00H C00E 116.4(4) . . ?
N006 C00I C00F 117.4(4) . . ?
N006 C00I C00N 121.1(4) . . ?
C00N C00I C00F 121.5(4) . . ?
C00C C00J C00W 116.8(4) . . ?
C00K C00J C00C 118.8(4) . . ?
C00K C00J C00W 124.4(5) . . ?
C00F C00K H00K 118.7 . . ?
C00J C00K C00F 122.7(4) . . ?
C00J C00K H00K 118.7 . . ?
N007 C00L C00R 120.7(4) . . ?
N007 C00L C00U 117.2(4) . . ?
C00R C00L C00U 122.1(4) . . ?
N00D C00M C00R 120.6(5) . . ?
N00D C00M C00X 120.3(5) . . ?
C00R C00M C00X 119.1(5) . . ?
C00I C00N H00N 120.4 . . ?
C00P C00N C00I 119.1(5) . . ?
C00P C00N H00N 120.4 . . ?
C00E C00O H00O 119.9 . . ?
C00T C00O C00E 120.2(4) . . ?
C00T C00O H00O 119.9 . . ?
N008 C00P C00N 121.6(5) . . ?
N008 C00P C00Q 117.9(5) . . ?
C00N C00P C00Q 120.4(4) . . ?
C00P C00Q H00Q 119.8 . . ?
C00S C00Q C00P 120.5(5) . . ?
C00S C00Q H00Q 119.8 . . ?
C00L C00R H00R 120.3 . . ?
C00M C00R C00L 119.4(4) . . ?
C00M C00R H00R 120.3 . . ?
C00F C00S H00S 119.7 . . ?
C00Q C00S C00F 120.7(5) . . ?
C00Q C00S H00S 119.7 . . ?
N00B C00T C00O 120.7(5) . . ?
N00B C00T C012 119.9(5) . . ?
C00O C00T C012 119.4(5) . . ?
C00L C00U C011 116.5(4) . . ?
C00Z C00U C00L 118.9(4) . . ?
C00Z C00U C011 124.6(4) . . ?
N009 C00V C00G 121.2(5) . . ?
N009 C00V C00Y 119.2(4) . . ?
C00G C00V C00Y 119.5(5) . . ?
C00J C00W H00W 119.1 . . ?
C00Y C00W C00J 121.8(5) . . ?
C00Y C00W H00W 119.1 . . ?
C00M C00X H00X 119.1 . . ?
C011 C00X C00M 121.8(5) . . ?
C011 C00X H00X 119.1 . . ?
C00V C00Y H00Y 119.6 . . ?
C00W C00Y C00V 120.7(4) . . ?
C00W C00Y H00Y 119.6 . . ?
C00H C00Z C00U 123.0(4) . . ?
C00H C00Z H00Z 118.5 . . ?
C00U C00Z H00Z 118.5 . . ?
C00H C010 H010 119.2 . . ?
C012 C010 C00H 121.5(5) . . ?
C012 C010 H010 119.2 . . ?
C00U C011 H011 119.5 . . ?
C00X C011 C00U 121.1(5) . . ?
C00X C011 H011 119.5 . . ?
C00T C012 H012 119.5 . . ?
C010 C012 C00T 121.1(5) . . ?
C010 C012 H012 119.5 . . ?
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
Zn01 Cl02 2.2548(13) . ?
Zn01 Cl03 2.2856(13) . ?
Zn01 Cl04 2.2769(14) . ?
Zn01 Cl05 2.2547(14) . ?
N006 C00C 1.363(5) . ?
N006 C00I 1.367(6) . ?
N006 H006 0.74(4) . ?
N007 C00E 1.362(5) . ?
N007 C00L 1.364(5) . ?
N007 H007 0.80(4) . ?
N008 H00A 0.8615 . ?
N008 H00B 0.8614 . ?
N008 C00P 1.368(5) . ?
N009 H00C 0.8665 . ?
N009 H00D 0.8668 . ?
N009 C00V 1.363(6) . ?
O00A H00J 0.8499 . ?
O00A H00L 0.8499 . ?
N00B H00E 0.8600 . ?
N00B H00F 0.8600 . ?
N00B C00T 1.346(5) . ?
C00C C00G 1.384(6) . ?
C00C C00J 1.412(6) . ?
N00D H00H 0.8601 . ?
N00D H00I 0.8603 . ?
N00D C00M 1.367(5) . ?
C00E C00H 1.427(5) . ?
C00E C00O 1.378(6) . ?
C00F C00I 1.413(6) . ?
C00F C00K 1.391(5) . ?
C00F C00S 1.417(6) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.385(5) . ?
C00H C00Z 1.375(6) . ?
C00H C010 1.425(6) . ?
C00I C00N 1.386(5) . ?
C00J C00K 1.376(6) . ?
C00J C00W 1.421(5) . ?
C00K H00K 0.9300 . ?
C00L C00R 1.381(6) . ?
C00L C00U 1.415(6) . ?
C00M C00R 1.379(6) . ?
C00M C00X 1.413(6) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.374(6) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.378(6) . ?
C00P C00Q 1.414(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.354(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T C012 1.410(6) . ?
C00U C00Z 1.378(6) . ?
C00U C011 1.425(6) . ?
C00V C00Y 1.421(6) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.331(6) . ?
C00X H00X 0.9300 . ?
C00X C011 1.332(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.341(6) . ?
C011 H011 0.9300 . ?
C012 H012 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
N006 C00C C00G C00V 179.6(4) . . . . ?
N006 C00C C00J C00K 1.1(6) . . . . ?
N006 C00C C00J C00W 178.5(4) . . . . ?
N006 C00I C00N C00P 179.8(4) . . . . ?
N007 C00E C00H C00Z 0.2(6) . . . . ?
N007 C00E C00H C010 -178.0(4) . . . . ?
N007 C00E C00O C00T 177.4(4) . . . . ?
N007 C00L C00R C00M -178.7(4) . . . . ?
N007 C00L C00U C00Z 0.1(7) . . . . ?
N007 C00L C00U C011 178.7(4) . . . . ?
N008 C00P C00Q C00S -175.0(4) . . . . ?
N009 C00V C00Y C00W 175.7(4) . . . . ?
N00B C00T C012 C010 177.6(5) . . . . ?
C00C N006 C00I C00F -0.9(6) . . . . ?
C00C N006 C00I C00N 179.6(4) . . . . ?
C00C C00G C00V N009 -174.5(4) . . . . ?
C00C C00G C00V C00Y 2.3(6) . . . . ?
C00C C00J C00K C00F -1.5(6) . . . . ?
C00C C00J C00W C00Y 1.7(6) . . . . ?
N00D C00M C00R C00L -179.8(4) . . . . ?
N00D C00M C00X C011 178.6(5) . . . . ?
C00E N007 C00L C00R 179.7(4) . . . . ?
C00E N007 C00L C00U 0.3(7) . . . . ?
C00E C00H C00Z C00U 0.2(7) . . . . ?
C00E C00H C010 C012 -0.6(7) . . . . ?
C00E C00O C00T N00B -177.8(4) . . . . ?
C00E C00O C00T C012 1.6(7) . . . . ?
C00F C00I C00N C00P 0.3(6) . . . . ?
C00G C00C C00J C00K -177.9(4) . . . . ?
C00G C00C C00J C00W -0.5(6) . . . . ?
C00G C00V C00Y C00W -1.2(7) . . . . ?
C00H C00E C00O C00T -0.9(7) . . . . ?
C00H C010 C012 C00T 1.3(8) . . . . ?
C00I N006 C00C C00G 179.1(4) . . . . ?
C00I N006 C00C C00J 0.1(6) . . . . ?
C00I C00F C00K C00J 0.8(6) . . . . ?
C00I C00F C00S C00Q -0.8(6) . . . . ?
C00I C00N C00P N008 175.4(4) . . . . ?
C00I C00N C00P C00Q -2.4(6) . . . . ?
C00J C00C C00G C00V -1.4(6) . . . . ?
C00J C00W C00Y C00V -0.8(7) . . . . ?
C00K C00F C00I N006 0.4(6) . . . . ?
C00K C00F C00I C00N 180.0(4) . . . . ?
C00K C00F C00S C00Q -179.4(4) . . . . ?
C00K C00J C00W C00Y 178.9(4) . . . . ?
C00L N007 C00E C00H -0.4(7) . . . . ?
C00L N007 C00E C00O -178.8(4) . . . . ?
C00L C00U C00Z C00H -0.3(7) . . . . ?
C00L C00U C011 C00X -0.4(7) . . . . ?
C00M C00X C011 C00U 1.6(8) . . . . ?
C00N C00P C00Q C00S 2.9(7) . . . . ?
C00O C00E C00H C00Z 178.6(4) . . . . ?
C00O C00E C00H C010 0.4(6) . . . . ?
C00O C00T C012 C010 -1.8(7) . . . . ?
C00P C00Q C00S C00F -1.3(7) . . . . ?
C00R C00L C00U C00Z -179.4(4) . . . . ?
C00R C00L C00U C011 -0.7(7) . . . . ?
C00R C00M C00X C011 -1.6(8) . . . . ?
C00S C00F C00I N006 -178.2(4) . . . . ?
C00S C00F C00I C00N 1.3(6) . . . . ?
C00S C00F C00K C00J 179.3(4) . . . . ?
C00U C00L C00R C00M 0.8(7) . . . . ?
C00W C00J C00K C00F -178.7(4) . . . . ?
C00X C00M C00R C00L 0.4(7) . . . . ?
C00Z C00H C010 C012 -178.6(5) . . . . ?
C00Z C00U C011 C00X 178.1(5) . . . . ?
C010 C00H C00Z C00U 178.2(4) . . . . ?
C011 C00U C00Z C00H -178.8(5) . . . . ?
