#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:48:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559588.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_1559588
loop_
_publ_author_name
'Piñeiro-López, Lucía'
'Valverde-Muñoz, Francisco-Javier'
'Trzop, Elzbieta'
'Muñoz, M Carmen'
'Seredyuk, Maksym'
'Castells-Gil, Javier'
'da Silva, Iván'
'Martí-Gastaldo, Carlos'
'Collet, Eric'
'Real, José Antonio'
_publ_section_title
;
 Guest induced reversible on-off switching of elastic frustration in a 3D
 spin crossover coordination polymer with room temperature hysteretic
 behaviour.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1317
_journal_page_last               1326
_journal_paper_doi               10.1039/d0sc04420b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '0.5(C32 H16 Au4 Fe2 N12), C6 H5 N O2'
_chemical_formula_sum            'C22 H13 Au2 Fe N7 O2'
_chemical_formula_weight         857.18
_chemical_melting_point          ?
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4618(2)
_cell_length_b                   11.5106(3)
_cell_length_c                   10.4670(2)
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    290
_cell_measurement_theta_max      28.7890
_cell_measurement_theta_min      3.3880
_cell_volume                     1254.43(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al.,2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      290
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  -9.00   1.00   22.50    --  -33.81 -60.00-115.13   94
  2  ω   -101.00 -10.00   1.00   22.50    --  -33.81 -57.00   0.00   91
  3  ω    -95.00  -1.00   1.00   22.50    --  -33.81 -77.00-180.00   94
  4  ω   -104.00 -10.00   1.00   22.50    --  -33.81 -57.00 -60.00   94
  5  ω   -105.00  -1.00   1.00   22.50    --  -33.81 -77.00  90.00  104
  6  ω     35.00 114.00   1.00   22.50    --   35.69 178.00-180.00   79
  7  ω    -29.00  64.00   1.00   22.50    --   35.69 -38.00-180.00   93
  8  ω     11.00  79.00   1.00   22.50    --   35.69 -99.00 -30.00   68
  9  ω    -40.00 100.00   1.00   22.50    --   35.69 -19.00 -90.00  140
 10  ω    -22.00  80.00   1.00   22.50    --   35.69 -99.00-180.00  102
 11  ω    -29.00  -2.00   1.00   22.50    --   35.69 133.00 -75.39   27
;
_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      -0.0155548000
_diffrn_orient_matrix_UB_12      -0.0091969000
_diffrn_orient_matrix_UB_13      -0.0667035000
_diffrn_orient_matrix_UB_21      0.0266329000
_diffrn_orient_matrix_UB_22      0.0549041000
_diffrn_orient_matrix_UB_23      -0.0130690000
_diffrn_orient_matrix_UB_31      0.0607443000
_diffrn_orient_matrix_UB_32      -0.0264299000
_diffrn_orient_matrix_UB_33      -0.0039149000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22283
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.989
_diffrn_reflns_theta_min         3.168
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.269
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0247
_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)+(0.0265P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2367
_reflns_number_total             2749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04420b2.cif
_cod_data_source_block           FeAu290K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559588--1559595.cif.

 Adding full bibliography for 1559588--1559595.cif.
;
_cod_database_code               1559588
_chemical_oxdiff_formula         'C22 H13 Au2 Fe N7 O2'
_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 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.590(2)
 0.410(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C13-C12
 1.4 with sigma of 0.01
 C13-C11_$1
 1.4 with sigma of 0.01
 N5-C11
 1.5 with sigma of 0.001
 C12-C11
 1.4 with sigma of 0.01
 O1-N5 = O2-N5
 1.2 with sigma of 0.01
 C12-C13_$1
 2.4 with sigma of 0.01
 N5-C13_$1
 2.4 with sigma of 0.01
 N5-C12
 2.4 with sigma of 0.01
 C13-C11
 2.4 with sigma of 0.01
 C11-C12_$1
 2.4 with sigma of 0.01
 O1-O2
 2.1 with sigma of 0.01
 O1-C11
 2.53 with sigma of 0.005
 O2-C11
 2.53 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O1(0.5) O2(0.5) N5(0.5) H2(0.5) H5(0.5) C7(0.5) H7(0.5) C8(0.5)
 H8(0.5) H11(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.896
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Au1 Au 0.750000 -0.13075(3) 0.750000 0.05169(14) Uani 1 2 d S T P . .
Au2 Au 0.250000 -0.13625(2) 0.250000 0.06002(17) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 -0.13818(7) 0.750000 0.02703(17) Uani 1 2 d S T P . .
O1 O 0.598(2) 0.3979(16) 0.785(2) 0.188(8) Uani 0.5 1 d D U . A 6
O2 O 0.619(2) 0.5794(16) 0.806(2) 0.222(10) Uani 0.5 1 d D U . A 6
N1 N 0.250000 0.0549(5) 0.750000 0.0449(12) Uani 1 2 d S T P . .
N2 N 0.250000 0.6673(4) 0.750000 0.0415(13) Uani 1 2 d S T P . .
N3 N 0.4541(8) -0.1361(4) 0.7684(8) 0.0496(17) Uani 1 1 d . . . . .
N4 N 0.2487(8) -0.1388(4) 0.5453(8) 0.0529(18) Uani 1 1 d . . . . .
N5 N 0.608(2) 0.492(2) 0.7433(18) 0.148(8) Uani 0.5 1 d D U . A 6
C1 C 0.3101(6) 0.1140(4) 0.8480(7) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.352995 0.072580 0.916728 0.067 Uiso 1 1 calc R . . . .
C2 C 0.3116(6) 0.2359(5) 0.8517(6) 0.061(2) Uani 1 1 d . . . . .
H2 H 0.353812 0.275140 0.922454 0.073 Uiso 0.5 1 calc R . . B 1
C3 C 0.250000 0.2981(6) 0.750000 0.0571(18) Uani 1 2 d S T P D .
C4 C 0.250000 0.4251(6) 0.750000 0.058(2) Uani 1 2 d S T P D .
C5 C 0.3058(6) 0.4875(4) 0.8548(6) 0.0538(19) Uani 1 1 d . . . . .
H5 H 0.344856 0.448917 0.927567 0.065 Uiso 0.5 1 calc R . . C 1
C6 C 0.3026(5) 0.6087(4) 0.8494(5) 0.0460(16) Uani 1 1 d . . . . .
H6 H 0.340072 0.650523 0.920601 0.055 Uiso 1 1 calc R . . . .
C7 C 0.3625(11) 0.3012(8) 0.9462(10) 0.047(3) Uani 0.5 1 d . . . D 2
H7 H 0.402977 0.263751 1.019024 0.057 Uiso 0.5 1 calc R . . D 2
C8 C 0.3606(12) 0.4188(10) 0.9459(11) 0.058(3) Uani 0.5 1 d . . . D 2
H8 H 0.402768 0.455824 1.018228 0.069 Uiso 0.5 1 calc R . . D 2
C9 C 0.5615(10) -0.1336(5) 0.7647(10) 0.055(3) Uani 1 1 d . . . . .
C10 C 0.2500(10) -0.1393(5) 0.4389(9) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.5550(10) 0.5047(12) 0.6249(7) 0.129(4) Uani 1 1 d D U . E 5
H11 H 0.592983 0.509501 0.709926 0.154 Uiso 0.5 1 calc R . . E 5
C12 C 0.5335(11) 0.6036(8) 0.5540(13) 0.111(3) Uani 1 1 d D U . E 5
H12 H 0.556532 0.675430 0.592247 0.134 Uiso 1 1 calc R . . E 5
C13 C 0.4790(14) 0.6024(9) 0.4278(12) 0.177(7) Uani 1 1 d D U . E 5
H13 H 0.465758 0.671324 0.380152 0.212 Uiso 1 1 calc R . . E 5
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -16 0 0.0140
2 16 0 0.0192
-13 7 1 0.0380
0 0 15 0.0231
0 0 -15 0.0264
9 13 -1 0.0319
14 -6 -2 0.0675
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
C9 Au1 Au2 90.94(17) . 3_656 ?
C9 Au1 Au2 90.94(17) 2_656 3_656 ?
C9 Au1 C9 178.1(3) . 2_656 ?
C10 Au2 Au1 91.03(17) . 3_656 ?
C10 Au2 Au1 91.03(17) 2 3_656 ?
C10 Au2 C10 177.9(3) 2 . ?
N1 Fe1 N2 180.0 . 1_545 ?
N3 Fe1 N1 89.36(13) . . ?
N3 Fe1 N1 89.36(13) 2_556 . ?
N3 Fe1 N2 90.64(13) 2_556 1_545 ?
N3 Fe1 N2 90.64(13) . 1_545 ?
N3 Fe1 N3 178.7(3) 2_556 . ?
N3 Fe1 N4 89.9(2) 2_556 2_556 ?
N3 Fe1 N4 90.1(2) . 2_556 ?
N3 Fe1 N4 90.1(2) 2_556 . ?
N3 Fe1 N4 89.9(2) . . ?
N4 Fe1 N1 90.18(13) 2_556 . ?
N4 Fe1 N1 90.18(13) . . ?
N4 Fe1 N2 89.82(13) 2_556 1_545 ?
N4 Fe1 N2 89.82(13) . 1_545 ?
N4 Fe1 N4 179.6(3) . 2_556 ?
C1 N1 Fe1 120.6(3) . . ?
C1 N1 Fe1 120.6(3) 2_556 . ?
C1 N1 C1 118.7(7) . 2_556 ?
C6 N2 Fe1 120.9(3) . 1_565 ?
C6 N2 Fe1 120.9(3) 2_556 1_565 ?
C6 N2 C6 118.2(6) 2_556 . ?
C9 N3 Fe1 172.8(8) . . ?
C10 N4 Fe1 178.9(8) . . ?
O1 N5 O2 124.8(15) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(6) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C7 C2 C1 126.5(7) . . ?
C7 C2 C3 114.0(6) . . ?
C2 C3 C2 118.0(7) . 2_556 ?
C2 C3 C4 121.0(3) 2_556 . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C3 121.1(3) 2_556 . ?
C5 C4 C5 117.8(7) 2_556 . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(6) . . ?
C6 C5 H5 120.7 . . ?
C8 C5 C4 112.2(7) . . ?
C8 C5 C6 129.2(7) . . ?
N2 C6 C5 123.4(5) . . ?
N2 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C2 C7 H7 117.8 . . ?
C2 C7 C8 124.5(9) . . ?
C8 C7 H7 117.8 . . ?
C5 C8 C7 127.1(10) . . ?
C5 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
N3 C9 Au1 177.5(9) . . ?
N4 C10 Au2 178.5(7) . . ?
C12 C11 H11 119.9 . . ?
C13 C11 H11 119.9 3_666 . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.7(7) . . ?
C13 C12 H12 118.6 . . ?
C11 C13 C12 117.0(8) 3_666 . ?
C11 C13 H13 121.5 3_666 . ?
C12 C13 H13 121.5 . . ?
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
Au1 Au2 3.0734(4) 3_656 ?
Au1 C9 1.993(10) 2_656 ?
Au1 C9 1.993(10) . ?
Au2 C10 1.978(9) 2 ?
Au2 C10 1.978(9) . ?
Fe1 N1 2.222(6) . ?
Fe1 N2 2.239(5) 1_545 ?
Fe1 N3 2.125(8) 2_556 ?
Fe1 N3 2.125(8) . ?
Fe1 N4 2.141(8) . ?
Fe1 N4 2.141(8) 2_556 ?
O1 N5 1.183(10) . ?
O2 N5 1.198(10) . ?
N1 C1 1.336(7) . ?
N1 C1 1.336(7) 2_556 ?
N2 C6 1.315(6) 2_556 ?
N2 C6 1.315(6) . ?
N3 C9 1.129(12) . ?
N4 C10 1.115(12) . ?
C1 H1 0.9400 . ?
C1 C2 1.404(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.387(7) . ?
C2 C7 1.313(11) . ?
C3 C4 1.462(9) . ?
C4 C5 1.391(7) . ?
C4 C5 1.391(7) 2_556 ?
C5 H5 0.9400 . ?
C5 C6 1.396(6) . ?
C5 C8 1.325(12) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C7 C8 1.354(15) . ?
C8 H8 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.366(7) . ?
C11 C13 1.383(8) 3_666 ?
C12 H12 0.9400 . ?
C12 C13 1.387(8) . ?
C13 H13 0.9400 . ?
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
Fe1 N1 C1 C2 -179.6(5) . . . . ?
Fe1 N2 C6 C5 -179.8(4) 1_565 . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N1 C1 C2 C7 176.4(8) . . . . ?
C1 N1 C1 C2 0.4(5) 2_556 . . . ?
C1 C2 C3 C2 0.4(4) . . . 2_556 ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C1 C2 C7 C8 -179.5(9) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C2 C3 C4 C5 176.6(4) . . . 2_556 ?
C2 C3 C4 C5 176.6(4) 2_556 . . . ?
C2 C3 C4 C5 -3.4(4) 2_556 . . 2_556 ?
C2 C7 C8 C5 2(2) . . . . ?
C3 C2 C7 C8 -2.1(15) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C5 C8 2.8(9) . . . . ?
C4 C5 C6 N2 -0.3(8) . . . . ?
C4 C5 C8 C7 -2.1(16) . . . . ?
C5 C4 C5 C6 0.2(4) 2_556 . . . ?
C5 C4 C5 C8 -177.2(9) 2_556 . . . ?
C6 N2 C6 C5 0.2(4) 2_556 . . . ?
C6 C5 C8 C7 -179.2(9) . . . . ?
C7 C2 C3 C2 -177.2(8) . . . 2_556 ?
C7 C2 C3 C4 2.8(8) . . . . ?
C8 C5 C6 N2 176.5(9) . . . . ?
C11 C12 C13 C11 1(2) . . . 3_666 ?
C13 C11 C12 C13 -1(3) 3_666 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.590(2)
2 0.410(2)
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
-0.9791 -16.0111 0.0115 0.1617 -0.9053 0.3637
1.9800 16.0118 -0.0104 -0.1774 0.9320 -0.3029
-13.0216 6.9965 0.9824 0.0727 0.0245 -0.9798
0.0066 0.0237 15.0398 -1.0035 -0.1951 -0.0591
-0.0066 -0.0237 -15.0398 1.0035 0.1951 0.0591
8.9904 13.0134 -1.0028 -0.1926 0.9670 0.2061
14.0208 -5.9967 -1.9848 -0.0305 0.0701 1.0179
