#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:16:29 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560107.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_1560107
loop_
_publ_author_name
'Lee, Jie Yie'
'Ling, Sanliang'
'Argent, Stephen P.'
'Senn, Mark S.'
'Cañadillas-Delgado, Laura'
'Cliffe, Matthew J.'
_publ_section_title
;
 Controlling multiple orderings in metal thiocyanate molecular perovskites
 Ax{Ni[Bi(SCN)6]}
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3516
_journal_page_last               3525
_journal_paper_doi               10.1039/D0SC06619B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'Bi C6 N6 Ni S6, H4 N'
_chemical_formula_sum            'C6 H4 Bi N7 Ni S6'
_chemical_formula_weight         634.21
_chemical_name_systematic        'ammonium nickel hexathiocyanatobismuthate'
_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   difmap
_audit_creation_date             2020-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.187(2)
_cell_angle_beta                 91.149(2)
_cell_angle_gamma                91.610(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4699(2)
_cell_length_b                   8.6913(2)
_cell_length_c                   11.9058(3)
_cell_measurement_reflns_used    12406
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.7520
_cell_measurement_theta_min      3.7000
_cell_volume                     868.96(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  29.00   1.00    1.00    --  -42.81  77.00 150.00  102
  2  ω     19.00 112.00   1.00    1.00    --   42.81  57.00  30.00   93
  3  ω    -27.00  67.00   1.00    1.00    --   42.81 -57.00-120.00   94
  4  ω     30.00  90.00   1.00    4.00    --  103.00 -30.00   0.00   60
  5  ω     31.00 118.00   1.00    4.00    --  103.00-125.00-150.00   87
  6  ω     30.00  90.00   1.00    4.00    --  103.00 -30.00 150.00   60
  7  ω    101.00 178.00   1.00    4.00    --  103.00  91.00  -7.00   77
  8  ω     22.00 110.00   1.00    4.00    --  103.00 -94.00 -30.00   88
  9  ω     31.00 133.00   1.00    4.00    --  103.00 -77.00  60.00  102
 10  ω     30.00  90.00   1.00    4.00    --  103.00 -30.00  60.00   60
 11  ω     34.00  98.00   1.00    4.00    --  103.00 -45.00 -60.00   64
 12  ω     80.00 172.00   1.00    4.00    --  103.00  45.00 -30.00   92
 13  ω     34.00 128.00   1.00    4.00    --  103.00 -61.00-180.00   94
 14  ω     80.00 176.00   1.00    4.00    --  103.00  30.00 -90.00   96
 15  ω     31.00 118.00   1.00    4.00    --  103.00-125.00  90.00   87
 16  ω     31.00 118.00   1.00    4.00    --  103.00-125.00 -60.00   87
 17  ω     19.00 112.00   1.00    1.00    --   42.81  57.00 120.00   93
 18  ω     19.00 112.00   1.00    1.00    --   42.81  57.00-150.00   93
 19  ω     19.00 112.00   1.00    1.00    --   42.81  57.00 -60.00   93
 20  ω     80.00 172.00   1.00    4.00    --  103.00  45.00  30.00   92
 21  ω     73.00 175.00   1.00    4.00    --  103.00  77.00  90.00  102
 22  ω     78.00 172.00   1.00    4.00    --  103.00  61.00  60.00   94
 23  ω     80.00 172.00   1.00    4.00    --  103.00  45.00-180.00   92
 24  ω     73.00 175.00   1.00    4.00    --  103.00  77.00 120.00  102
 25  ω     73.00 175.00   1.00    4.00    --  103.00  77.00 -90.00  102
 26  ω     73.00 175.00   1.00    4.00    --  103.00  77.00 -30.00  102
 27  ω     80.00 172.00   1.00    4.00    --  103.00  45.00-150.00   92
 28  ω     80.00 176.00   1.00    4.00    --  103.00  30.00 120.00   96
 29  ω     12.00 115.00   1.00    1.00    --   42.81  77.00 -60.00  103
 30  ω     12.00  76.00   1.00    1.00    --   42.81  77.00  90.00   64
 31  ω      1.00  82.00   1.00    1.00    --   42.81 -99.00  60.00   81
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1421740000
_diffrn_orient_matrix_UB_12      0.1003409000
_diffrn_orient_matrix_UB_13      0.0522953000
_diffrn_orient_matrix_UB_21      0.0947189000
_diffrn_orient_matrix_UB_22      -0.0470499000
_diffrn_orient_matrix_UB_23      -0.1073561000
_diffrn_orient_matrix_UB_31      -0.0627879000
_diffrn_orient_matrix_UB_32      0.1402388000
_diffrn_orient_matrix_UB_33      -0.0525274000
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.681
_diffrn_reflns_theta_min         3.743
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    27.765
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_preparation       'evaporated from methylethylketone solution'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: butanone'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0228
_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)+(0.0443P)²+0.5041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             3468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06619b3.cif
_cod_data_source_block           1NH4NiBiSCN6_120K_Xray
_cod_depositor_comments
'Adding full bibliography for 1560103--1560109.cif.'
_cod_database_code               1560107
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'N H4 Ni Bi S6 C6 N6'
_chemical_oxdiff_usercomment
'#17938-NIMCLA GVA-1511 IN FOMBLIN FILM ON MICROMOUNT FOR MC'
_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 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained distances
 H7C-N7
 0.88 with sigma of 0.02
 H7A-N7
 0.88 with sigma of 0.02
 H7B-N7
 0.88 with sigma of 0.02
 H7D-N7
 0.88 with sigma of 0.02
 H7C-H7D
 1.44 with sigma of 0.02
 H7C-H7B
 1.44 with sigma of 0.02
 H7C-H7A
 1.44 with sigma of 0.02
 H7B-H7A
 1.44 with sigma of 0.02
 H7D-H7A
 1.44 with sigma of 0.02
 H7D-H7B
 1.44 with sigma of 0.02
;
_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 2.201
_oxdiff_exptl_absorpt_empirical_full_min 0.606
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
Bi1 Bi 0.500000 0.500000 1.000000 0.01262(8) Uani 1 2 d S . P . .
Bi2 Bi 0.000000 0.000000 0.500000 0.01230(8) Uani 1 2 d S . P . .
Ni2 Ni -0.500000 0.500000 0.500000 0.01281(18) Uani 1 2 d S . P . .
Ni1 Ni 0.000000 0.000000 1.000000 0.01205(18) Uani 1 2 d S . P . .
S1 S 0.51872(8) 0.21821(9) 1.09301(7) 0.02365(16) Uani 1 1 d . . . . .
S6 S -0.75566(8) 0.40131(10) 0.84909(6) 0.02048(16) Uani 1 1 d . . . . .
S5 S -0.76401(8) 0.01390(9) 0.33715(6) 0.02393(17) Uani 1 1 d . . . . .
S3 S -0.28077(8) 0.39234(9) 0.83431(6) 0.02085(16) Uani 1 1 d . . . . .
S4 S 0.02261(8) 0.32189(8) 0.55849(7) 0.02481(17) Uani 1 1 d . . . . .
S2 S 0.26816(8) -0.01466(10) 0.64295(6) 0.02318(17) Uani 1 1 d . . . . .
N1 N 0.1975(3) 0.1290(3) 1.0655(2) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.1056(3) -0.0224(3) 0.8453(2) 0.0177(6) Uani 1 1 d . . . . .
N6 N -0.5948(3) 0.4612(3) 0.6535(2) 0.0180(6) Uani 1 1 d . . . . .
N4 N -0.2987(3) 0.3898(3) 0.5359(2) 0.0170(5) Uani 1 1 d . . . . .
N3 N -0.1047(3) 0.2009(3) 0.9606(2) 0.0204(5) Uani 1 1 d . . . . .
N5 N -0.6073(3) 0.2932(3) 0.4273(2) 0.0178(5) Uani 1 1 d . . . . .
C5 C -0.6711(3) 0.1783(3) 0.3922(2) 0.0148(5) Uani 1 1 d . . . . .
C4 C -0.1686(3) 0.3575(3) 0.5447(2) 0.0149(5) Uani 1 1 d . . . . .
C6 C -0.6591(3) 0.4360(4) 0.7338(2) 0.0158(6) Uani 1 1 d . . . . .
C3 C -0.1762(3) 0.2820(3) 0.9107(2) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.1724(3) -0.0160(4) 0.7627(2) 0.0152(5) Uani 1 1 d . . . . .
C1 C 0.3300(3) 0.1664(3) 1.0752(2) 0.0146(5) Uani 1 1 d . . . . .
N7 N -0.0253(4) 0.6552(3) 0.7536(3) 0.0311(6) Uani 1 1 d D . . . .
H7A H 0.072(3) 0.639(5) 0.776(4) 0.072(19) Uiso 1 1 d D . . . .
H7B H -0.025(7) 0.649(6) 0.6783(14) 0.13(3) Uiso 1 1 d D . . . .
H7C H -0.091(5) 0.586(4) 0.774(4) 0.08(2) Uiso 1 1 d D . . . .
H7D H -0.047(5) 0.751(3) 0.782(4) 0.049(13) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 '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
-4 0 -6 0.0954
-1 0 8 0.0881
-5 -1 1 0.0706
4 1 -5 0.0690
1 4 -6 0.1459
-5 3 1 0.0697
-4 -1 5 0.0462
1 -6 2 0.1102
0 6 0 0.1026
4 0 6 0.1350
-1 5 1 0.1014
-5 0 3 0.0429
-5 0 4 0.0443
5 0 -4 0.0426
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
S1 Bi1 S1 180.00(3) . 2_667 ?
S1 Bi1 S6 84.57(2) 2_667 1_655 ?
S1 Bi1 S6 84.57(2) . 2_567 ?
S1 Bi1 S6 95.43(2) . 1_655 ?
S1 Bi1 S6 95.43(2) 2_667 2_567 ?
S1 Bi1 S3 90.17(2) . 2_567 ?
S1 Bi1 S3 90.17(2) 2_667 1_655 ?
S1 Bi1 S3 89.83(2) . 1_655 ?
S1 Bi1 S3 89.83(2) 2_667 2_567 ?
S6 Bi1 S6 180.0 1_655 2_567 ?
S3 Bi1 S6 90.91(2) 2_567 2_567 ?
S3 Bi1 S6 89.09(2) 2_567 1_655 ?
S3 Bi1 S6 90.91(2) 1_655 1_655 ?
S3 Bi1 S6 89.09(2) 1_655 2_567 ?
S3 Bi1 S3 180.0 2_567 1_655 ?
S5 Bi2 S5 180.0 2_456 1_655 ?
S5 Bi2 S2 98.56(2) 1_655 2_556 ?
S5 Bi2 S2 81.44(2) 2_456 2_556 ?
S5 Bi2 S2 81.44(2) 1_655 . ?
S5 Bi2 S2 98.56(2) 2_456 . ?
S4 Bi2 S5 91.01(2) . 1_655 ?
S4 Bi2 S5 88.99(2) . 2_456 ?
S4 Bi2 S5 88.99(2) 2_556 1_655 ?
S4 Bi2 S5 91.01(2) 2_556 2_456 ?
S4 Bi2 S4 180.0 2_556 . ?
S4 Bi2 S2 93.36(2) 2_556 . ?
S4 Bi2 S2 86.64(2) 2_556 2_556 ?
S4 Bi2 S2 93.36(2) . 2_556 ?
S4 Bi2 S2 86.64(2) . . ?
S2 Bi2 S2 180.0 . 2_556 ?
N6 Ni2 N6 180.0 . 2_466 ?
N4 Ni2 N6 88.81(10) . 2_466 ?
N4 Ni2 N6 91.19(10) . . ?
N4 Ni2 N6 88.81(10) 2_466 . ?
N4 Ni2 N6 91.19(10) 2_466 2_466 ?
N4 Ni2 N4 180.00(12) . 2_466 ?
N4 Ni2 N5 91.44(10) 2_466 2_466 ?
N4 Ni2 N5 88.56(10) 2_466 . ?
N4 Ni2 N5 88.56(10) . 2_466 ?
N4 Ni2 N5 91.44(10) . . ?
N5 Ni2 N6 88.66(10) 2_466 2_466 ?
N5 Ni2 N6 88.66(10) . . ?
N5 Ni2 N6 91.34(10) . 2_466 ?
N5 Ni2 N6 91.34(10) 2_466 . ?
N5 Ni2 N5 180.0 2_466 . ?
N1 Ni1 N1 180.00(13) 2_557 . ?
N1 Ni1 N3 89.71(10) 2_557 . ?
N1 Ni1 N3 90.29(10) . . ?
N1 Ni1 N3 90.29(10) 2_557 2_557 ?
N1 Ni1 N3 89.71(10) . 2_557 ?
N2 Ni1 N1 88.00(10) 2_557 2_557 ?
N2 Ni1 N1 88.00(10) . . ?
N2 Ni1 N1 92.00(10) 2_557 . ?
N2 Ni1 N1 92.00(10) . 2_557 ?
N2 Ni1 N2 180.0 2_557 . ?
N2 Ni1 N3 90.65(11) 2_557 . ?
N2 Ni1 N3 89.35(11) 2_557 2_557 ?
N2 Ni1 N3 90.65(11) . 2_557 ?
N2 Ni1 N3 89.35(11) . . ?
N3 Ni1 N3 180.00(13) . 2_557 ?
C1 S1 Bi1 96.68(10) . . ?
C6 S6 Bi1 94.44(10) . 1_455 ?
C5 S5 Bi2 98.96(9) . 1_455 ?
C3 S3 Bi1 98.46(9) . 1_455 ?
C4 S4 Bi2 97.65(10) . . ?
C2 S2 Bi2 97.01(10) . . ?
C1 N1 Ni1 157.2(2) . . ?
C2 N2 Ni1 171.3(3) . . ?
C6 N6 Ni2 174.2(3) . . ?
C4 N4 Ni2 163.2(2) . . ?
C3 N3 Ni1 159.5(2) . . ?
C5 N5 Ni2 176.4(2) . . ?
N5 C5 S5 178.1(3) . . ?
N4 C4 S4 176.6(3) . . ?
N6 C6 S6 178.8(3) . . ?
N3 C3 S3 177.5(3) . . ?
N2 C2 S2 177.7(3) . . ?
N1 C1 S1 178.3(3) . . ?
H7A N7 H7B 107(3) . . ?
H7A N7 H7C 111(3) . . ?
H7A N7 H7D 107(2) . . ?
H7B N7 H7C 110(3) . . ?
H7B N7 H7D 109(3) . . ?
H7C N7 H7D 113(3) . . ?
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
Bi1 S1 2.8184(8) . ?
Bi1 S1 2.8184(8) 2_667 ?
Bi1 S6 2.8297(7) 1_655 ?
Bi1 S6 2.8297(7) 2_567 ?
Bi1 S3 2.8280(6) 2_567 ?
Bi1 S3 2.8280(6) 1_655 ?
Bi2 S5 2.8230(6) 1_655 ?
Bi2 S5 2.8230(6) 2_456 ?
Bi2 S4 2.7973(7) 2_556 ?
Bi2 S4 2.7974(7) . ?
Bi2 S2 2.8262(7) 2_556 ?
Bi2 S2 2.8261(7) . ?
Ni2 N6 2.073(3) 2_466 ?
Ni2 N6 2.073(3) . ?
Ni2 N4 2.043(2) 2_466 ?
Ni2 N4 2.043(2) . ?
Ni2 N5 2.072(2) . ?
Ni2 N5 2.072(2) 2_466 ?
Ni1 N1 2.071(2) . ?
Ni1 N1 2.071(2) 2_557 ?
Ni1 N2 2.053(3) 2_557 ?
Ni1 N2 2.053(3) . ?
Ni1 N3 2.081(3) . ?
Ni1 N3 2.081(3) 2_557 ?
S1 C1 1.651(3) . ?
S6 C6 1.667(3) . ?
S5 C5 1.665(3) . ?
S3 C3 1.663(3) . ?
S4 C4 1.666(3) . ?
S2 C2 1.655(3) . ?
N1 C1 1.158(4) . ?
N2 C2 1.151(4) . ?
N6 C6 1.151(4) . ?
N4 C4 1.150(4) . ?
N3 C3 1.153(4) . ?
N5 C5 1.149(4) . ?
N7 H7A 0.885(17) . ?
N7 H7B 0.891(17) . ?
N7 H7C 0.865(17) . ?
N7 H7D 0.882(17) . ?
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
-3.9976 -0.0014 -5.9979 -0.8822 0.2653 0.5659
-1.0001 0.0023 7.9962 0.2762 -0.9533 -0.3569
-4.9981 -0.9988 0.9990 -0.7586 -0.5337 0.1213
3.9989 0.9977 -4.9973 0.4073 0.8683 0.1513
1.0018 3.9958 -5.9983 0.2297 0.5508 0.8125
-4.9963 2.9988 0.9978 -0.3573 -0.7214 0.6818
-3.9989 -0.9977 4.9973 -0.4073 -0.8683 -0.1513
0.9966 -5.9958 2.0011 -0.3553 0.1617 -1.0085
0.0027 5.9963 -0.0019 0.6020 -0.2817 0.8408
3.9976 0.0014 5.9979 0.8822 -0.2653 -0.5659
-1.0000 5.0000 1.0000 0.4118 -0.4373 0.7115
-5.0000 -0.0000 3.0000 -0.5540 -0.7957 0.1564
-5.0000 -0.0000 4.0000 -0.5017 -0.9030 0.1038
5.0000 0.0000 -4.0000 0.5017 0.9030 -0.1038
