#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:11:05 +0100 (vie 05 de feb de 2021) $
#$Revision: 261652 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/63/7706324.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_7706324
loop_
_publ_author_name
'Deorukhkar, Neel'
'Besnard, Céline'
'Guénée, Laure'
'Piguet, Claude'
_publ_section_title
;
 Tuning spin-crossover transition temperatures in non-symmetrical
 homoleptic meridional/facial [Fe(didentate)₃]²⁺
 complexes: what for and who cares about it?
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1206
_journal_page_last               1223
_journal_paper_doi               10.1039/d0dt03828h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C12 H10 N4'
_chemical_formula_sum            'C12 H10 N4'
_chemical_formula_weight         210.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.254(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7949(3)
_cell_length_b                   11.6274(5)
_cell_length_c                   22.4728(10)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      70.6820
_cell_measurement_theta_min      4.2670
_cell_volume                     2010.30(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  29.00   1.00    1.50    --  -42.19  77.00-120.00   79
  2  ω   -113.00 -22.00   1.00    1.50    --  -42.19 -38.00 120.00   91
  3  ω     48.00  88.00   1.00    1.50    --   42.19-125.00  60.00   40
  4  ω    121.00 161.00   1.00   10.00    --  100.00 125.00 150.00   40
  5  ω    117.00 164.00   1.00   10.00    --  100.00  45.00   0.00   47
  6  ω    107.00 156.00   1.00   10.00    --  100.00 116.00  -4.00   49
  7  ω     21.00 110.00   1.00   10.00    --  100.00 -94.00   0.00   89
  8  ω    119.00 153.00   1.00   10.00    --  100.00  30.00 -60.00   34
  9  ω     81.00 107.00   1.00   10.00    --  100.00-125.00-180.00   26
 10  ω     78.00 105.00   1.00   10.00    --  100.00  45.00   0.00   27
 11  ω    106.00 157.00   1.00   10.00    --  100.00 125.00-120.00   51
 12  ω     69.00 166.00   1.00   10.00    --  100.00  77.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0651502776
_diffrn_orient_matrix_UB_12      -0.0972249269
_diffrn_orient_matrix_UB_13      0.0445288572
_diffrn_orient_matrix_UB_21      -0.0236921082
_diffrn_orient_matrix_UB_22      -0.0871862502
_diffrn_orient_matrix_UB_23      -0.0522986937
_diffrn_orient_matrix_UB_31      0.1877749276
_diffrn_orient_matrix_UB_32      0.0227240619
_diffrn_orient_matrix_UB_33      -0.0102123663
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8262
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.765
_diffrn_reflns_theta_min         4.293
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0521
_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)+(0.0972P)²+0.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7052
_reflns_number_total             8262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03828h2.cif
_cod_data_source_block           L7
_cod_depositor_comments
'Adding full bibliography for 7706322--7706338.cif.'
_cod_original_cell_volume        2010.29(14)
_cod_database_code               7706324
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C24H20N8
_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   0.858
_shelx_estimated_absorpt_t_min   0.762
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9597(9)
 0.0403(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C26(H26),
 C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C)
;
_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 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.96816(19) 0.55357(13) 0.73613(7) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.82285(18) 0.72119(13) 0.73460(7) 0.0309(4) Uani 1 1 d . . . . .
N3 N 1.0272(3) 0.62679(17) 0.95811(8) 0.0496(5) Uani 1 1 d . . . . .
N4 N 0.9285(2) 0.72847(15) 0.86638(8) 0.0408(4) Uani 1 1 d . . . . .
C5 C 0.9120(2) 0.58564(16) 0.67698(9) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.9334(2) 0.52994(18) 0.62376(9) 0.0382(5) Uani 1 1 d . . . . .
H6 H 0.992532 0.458394 0.624519 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8658(3) 0.5821(2) 0.56988(10) 0.0449(5) Uani 1 1 d . . . . .
H7 H 0.877782 0.545611 0.532946 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7793(3) 0.6885(2) 0.56885(10) 0.0446(5) Uani 1 1 d . . . . .
H8 H 0.736228 0.722929 0.531071 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7553(2) 0.74420(18) 0.62103(10) 0.0384(5) Uani 1 1 d . . . . .
H9 H 0.695703 0.815605 0.620142 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8229(2) 0.69043(16) 0.67513(9) 0.0313(4) Uani 1 1 d . . . . .
C11 C 0.7360(2) 0.82366(16) 0.75256(9) 0.0353(4) Uani 1 1 d . . . . .
H11A H 0.817529 0.888437 0.756930 0.053 Uiso 1 1 calc R U . . .
H11B H 0.696285 0.809420 0.791116 0.053 Uiso 1 1 calc R U . . .
H11C H 0.635976 0.841953 0.721710 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9126(2) 0.63592(15) 0.76868(9) 0.0297(4) Uani 1 1 d . . . . .
C13 C 0.9511(2) 0.63264(16) 0.83473(9) 0.0322(4) Uani 1 1 d . . . . .
C14 C 1.0149(2) 0.53220(17) 0.86377(9) 0.0368(4) Uani 1 1 d . . . . .
H14 H 1.033816 0.465020 0.841643 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0495(3) 0.5337(2) 0.92540(10) 0.0436(5) Uani 1 1 d . . . . .
H15 H 1.091274 0.465355 0.945901 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9689(3) 0.7180(2) 0.92628(10) 0.0476(5) Uani 1 1 d . . . . .
H16 H 0.953427 0.785187 0.948888 0.057 Uiso 1 1 calc R U . . .
N21 N 0.48987(18) 0.55165(13) 0.76258(7) 0.0320(4) Uani 1 1 d . . . . .
N22 N 0.34011(18) 0.71596(13) 0.76777(7) 0.0309(4) Uani 1 1 d . . . . .
N23 N 0.3130(3) 0.62753(18) 0.54185(8) 0.0507(5) Uani 1 1 d . . . . .
N24 N 0.2937(2) 0.72309(15) 0.63495(8) 0.0400(4) Uani 1 1 d . . . . .
C25 C 0.4932(2) 0.58079(16) 0.82231(9) 0.0320(4) Uani 1 1 d . . . . .
C26 C 0.5708(2) 0.52423(18) 0.87470(9) 0.0387(5) Uani 1 1 d . . . . .
H26 H 0.632472 0.454275 0.872586 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5551(3) 0.5729(2) 0.92948(10) 0.0460(5) Uani 1 1 d . . . . .
H27 H 0.606815 0.535861 0.965633 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4634(3) 0.6771(2) 0.93277(10) 0.0469(6) Uani 1 1 d . . . . .
H28 H 0.455170 0.708804 0.971172 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3857(2) 0.73359(18) 0.88160(10) 0.0394(5) Uani 1 1 d . . . . .
H29 H 0.324030 0.803536 0.883839 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4015(2) 0.68353(16) 0.82639(9) 0.0317(4) Uani 1 1 d . . . . .
C31 C 0.2346(2) 0.81863(16) 0.75199(10) 0.0358(5) Uani 1 1 d . . . . .
H31A H 0.169121 0.836604 0.784571 0.054 Uiso 1 1 calc R U . . .
H31B H 0.153414 0.804664 0.714636 0.054 Uiso 1 1 calc R U . . .
H31C H 0.310406 0.883509 0.746162 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3980(2) 0.63350(15) 0.73185(9) 0.0300(4) Uani 1 1 d . . . . .
C33 C 0.3670(2) 0.63150(16) 0.66567(9) 0.0333(4) Uani 1 1 d . . . . .
C34 C 0.4166(3) 0.53509(17) 0.63548(9) 0.0380(5) Uani 1 1 d . . . . .
H34 H 0.468320 0.470094 0.656873 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3876(3) 0.5382(2) 0.57352(10) 0.0459(5) Uani 1 1 d . . . . .
H35 H 0.422029 0.473858 0.552184 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2707(3) 0.7138(2) 0.57484(10) 0.0466(5) Uani 1 1 d . . . . .
H36 H 0.216962 0.777737 0.553024 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 -1 1 0.1221
0 -1 0 0.1135
-2 -5 -8 0.1705
3 -3 -11 0.1577
3 -5 3 0.1360
-2 5 -4 0.1648
-3 -3 5 0.2096
0 -1 -2 0.1494
0 1 2 0.0967
0 0 1 0.1194
0 0 -1 0.1046
-5 2 0 0.2028
1 0 0 0.1592
0 1 -1 0.1363
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
C12 N1 C5 104.83(15) . . ?
C10 N2 C11 123.41(16) . . ?
C12 N2 C10 105.83(15) . . ?
C12 N2 C11 130.73(17) . . ?
C16 N3 C15 114.66(19) . . ?
C16 N4 C13 115.22(19) . . ?
N1 C5 C6 129.57(18) . . ?
N1 C5 C10 110.02(17) . . ?
C6 C5 C10 120.41(19) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.57(19) . . ?
C10 C9 H9 121.7 . . ?
N2 C10 C5 105.87(16) . . ?
N2 C10 C9 131.93(18) . . ?
C9 C10 C5 122.20(19) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 N2 113.44(17) . . ?
N1 C12 C13 120.67(16) . . ?
N2 C12 C13 125.88(17) . . ?
N4 C13 C12 119.30(17) . . ?
N4 C13 C14 120.91(18) . . ?
C14 C13 C12 119.76(18) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.48(19) . . ?
C15 C14 H14 121.3 . . ?
N3 C15 C14 123.1(2) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N3 C16 N4 128.6(2) . . ?
N3 C16 H16 115.7 . . ?
N4 C16 H16 115.7 . . ?
C32 N21 C25 104.82(15) . . ?
C30 N22 C31 123.40(16) . . ?
C32 N22 C30 105.88(15) . . ?
C32 N22 C31 130.71(16) . . ?
C36 N23 C35 114.69(19) . . ?
C36 N24 C33 115.53(19) . . ?
N21 C25 C26 129.87(18) . . ?
N21 C25 C30 110.03(17) . . ?
C26 C25 C30 120.10(18) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.1(2) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.0(2) . . ?
C30 C29 H29 121.5 . . ?
N22 C30 C25 105.82(16) . . ?
N22 C30 C29 131.99(19) . . ?
C29 C30 C25 122.20(19) . . ?
N22 C31 H31A 109.5 . . ?
N22 C31 H31B 109.5 . . ?
N22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N21 C32 N22 113.45(17) . . ?
N21 C32 C33 120.43(16) . . ?
N22 C32 C33 126.12(16) . . ?
N24 C33 C32 119.64(17) . . ?
N24 C33 C34 120.92(19) . . ?
C34 C33 C32 119.43(17) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.24(19) . . ?
C35 C34 H34 121.4 . . ?
N23 C35 C34 123.1(2) . . ?
N23 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
N23 C36 N24 128.6(2) . . ?
N23 C36 H36 115.7 . . ?
N24 C36 H36 115.7 . . ?
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
N1 C5 1.382(3) . ?
N1 C12 1.320(2) . ?
N2 C10 1.384(3) . ?
N2 C11 1.459(2) . ?
N2 C12 1.374(2) . ?
N3 C15 1.335(3) . ?
N3 C16 1.319(3) . ?
N4 C13 1.349(3) . ?
N4 C16 1.338(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.400(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.467(3) . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C25 1.381(2) . ?
N21 C32 1.318(2) . ?
N22 C30 1.380(3) . ?
N22 C31 1.461(2) . ?
N22 C32 1.375(2) . ?
N23 C35 1.338(3) . ?
N23 C36 1.320(3) . ?
N24 C33 1.345(3) . ?
N24 C36 1.338(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.403(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.468(3) . ?
C33 C34 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
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
N1 C5 C6 C7 -179.03(18) . . . . ?
N1 C5 C10 N2 -1.02(19) . . . . ?
N1 C5 C10 C9 178.58(16) . . . . ?
N1 C12 C13 N4 165.02(17) . . . . ?
N1 C12 C13 C14 -13.2(2) . . . . ?
N2 C12 C13 N4 -13.5(3) . . . . ?
N2 C12 C13 C14 168.33(17) . . . . ?
N4 C13 C14 C15 1.6(3) . . . . ?
C5 N1 C12 N2 -0.11(19) . . . . ?
C5 N1 C12 C13 -178.79(15) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C5 C10 N2 179.22(16) . . . . ?
C6 C5 C10 C9 -1.2(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 N2 179.94(18) . . . . ?
C8 C9 C10 C5 0.5(3) . . . . ?
C10 N2 C12 N1 -0.5(2) . . . . ?
C10 N2 C12 C13 178.09(15) . . . . ?
C10 C5 C6 C7 0.7(3) . . . . ?
C11 N2 C10 C5 -177.35(15) . . . . ?
C11 N2 C10 C9 3.1(3) . . . . ?
C11 N2 C12 N1 177.56(16) . . . . ?
C11 N2 C12 C13 -3.8(3) . . . . ?
C12 N1 C5 C6 -179.56(19) . . . . ?
C12 N1 C5 C10 0.70(19) . . . . ?
C12 N2 C10 C5 0.91(18) . . . . ?
C12 N2 C10 C9 -178.63(18) . . . . ?
C12 C13 C14 C15 179.72(16) . . . . ?
C13 N4 C16 N3 -0.1(3) . . . . ?
C13 C14 C15 N3 -1.0(3) . . . . ?
C15 N3 C16 N4 0.6(4) . . . . ?
C16 N3 C15 C14 0.0(3) . . . . ?
C16 N4 C13 C12 -179.20(17) . . . . ?
C16 N4 C13 C14 -1.0(3) . . . . ?
N21 C25 C26 C27 179.60(18) . . . . ?
N21 C25 C30 N22 0.71(19) . . . . ?
N21 C25 C30 C29 -179.29(16) . . . . ?
N21 C32 C33 N24 -170.98(16) . . . . ?
N21 C32 C33 C34 8.0(2) . . . . ?
N22 C32 C33 N24 8.5(3) . . . . ?
N22 C32 C33 C34 -172.52(16) . . . . ?
N24 C33 C34 C35 0.0(3) . . . . ?
C25 N21 C32 N22 0.19(19) . . . . ?
C25 N21 C32 C33 179.75(14) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C25 C30 N22 -179.22(16) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 N22 179.49(18) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C30 N22 C32 N21 0.25(19) . . . . ?
C30 N22 C32 C33 -179.28(16) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 N22 C30 C25 179.02(15) . . . . ?
C31 N22 C30 C29 -1.0(3) . . . . ?
C31 N22 C32 N21 -179.29(16) . . . . ?
C31 N22 C32 C33 1.2(3) . . . . ?
C32 N21 C25 C26 179.37(18) . . . . ?
C32 N21 C25 C30 -0.55(19) . . . . ?
C32 N22 C30 C25 -0.57(17) . . . . ?
C32 N22 C30 C29 179.44(19) . . . . ?
C32 C33 C34 C35 -178.90(17) . . . . ?
C33 N24 C36 N23 -1.2(3) . . . . ?
C33 C34 C35 N23 -0.9(3) . . . . ?
C35 N23 C36 N24 0.4(3) . . . . ?
C36 N23 C35 C34 0.7(3) . . . . ?
C36 N24 C33 C32 179.85(16) . . . . ?
C36 N24 C33 C34 0.9(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9597(9)
2 0.0403(9)
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
-0.0007 -1.0010 0.9995 0.1418 0.0350 -0.0331
-0.0002 -1.0016 -0.0004 0.0973 0.0874 -0.0228
-1.9943 -5.0142 -8.0033 0.0012 0.9030 -0.4067
3.0014 -3.0087 -10.9979 -0.0017 0.7664 0.6075
2.9938 -5.0037 3.0002 0.8151 0.2084 0.4178
-1.9945 5.0039 -3.9992 -0.7945 -0.1799 -0.2200
-2.9994 -3.0043 4.9957 0.3191 0.0717 -0.6825
0.0009 -1.0027 -2.0003 0.0085 0.1920 -0.0022
-0.0009 1.0027 2.0003 -0.0085 -0.1920 0.0022
-0.0005 0.0006 0.9999 0.0444 -0.0523 -0.0103
0.0005 -0.0006 -0.9999 -0.0444 0.0523 0.0103
-4.9933 1.9991 -0.0034 -0.5198 -0.0558 -0.8922
0.9987 0.0008 0.0009 0.0650 -0.0238 0.1875
0.0007 1.0010 -0.9995 -0.1418 -0.0350 0.0331
