#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:04:27 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125445.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_7125445
loop_
_publ_author_name
'Savastano, Matteo'
'Bazzicalupi, Carla'
'Gellini, Cristina'
'Bianchi, Antonio'
_publ_section_title
;
 Infinite supramolecular pseudo-polyrotaxane with poly[3]catenane axle:
 assembling nanosized rings from mono- and diatomic I⁻ and
 I₂ tectons.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              551
_journal_page_last               554
_journal_paper_doi               10.1039/c9cc08367g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C36 H32 I14 N4'
_chemical_formula_weight         2297.25
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.149(2)
_cell_angle_beta                 99.946(2)
_cell_angle_gamma                98.812(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3325(2)
_cell_length_b                   12.4358(3)
_cell_length_c                   21.5144(5)
_cell_measurement_reflns_used    15189
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.8780
_cell_measurement_theta_min      4.4000
_cell_volume                     2671.52(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42411
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.495
_diffrn_reflns_theta_min         4.121
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.856
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.238
_refine_diff_density_min         -3.117
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11976
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+136.8526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9140
_reflns_number_total             11976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08367g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7125445--7125446.cif.'
_cod_original_cell_volume        2671.51(11)
_cod_database_code               7125445
_shelx_shelxl_version_number     2014/7
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.794
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_twin_items               2
_oxdiff_twin_integration_method  simultaneous
_twin_special_details
;
Component 2 rotated by 179.9864° 
 around [0.99 -0.00 0.17] (reciprocal) or [0.98 0.14 0.12] (direct)
;
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
I1 I 0.06626(11) 0.57884(9) 0.08101(5) 0.0350(2) Uani 1 1 d . . .
I2 I 0.01136(8) 0.68757(7) 0.18983(4) 0.02216(19) Uani 1 1 d . . .
I3 I -0.02970(9) 0.80551(8) 0.31845(4) 0.0251(2) Uani 1 1 d . . .
I5 I -0.61308(11) 0.72810(12) 0.23945(6) 0.0513(4) Uani 1 1 d . . .
I4 I -0.33536(10) 0.77088(9) 0.27998(5) 0.0320(2) Uani 1 1 d . . .
C1 C 0.3287(19) 0.6838(15) 0.4783(8) 0.044(4) Uani 1 1 d . . .
H1A H 0.3010 0.6866 0.5192 0.053 Uiso 1 1 calc R U .
H1B H 0.4090 0.6516 0.4821 0.053 Uiso 1 1 calc R U .
N1 N 0.2204(14) 0.6146(11) 0.4288(5) 0.034(3) Uani 1 1 d . . .
C2 C 0.244(2) 0.5878(16) 0.3705(7) 0.048(5) Uani 1 1 d . . .
H2 H 0.3298 0.6060 0.3629 0.058 Uiso 1 1 calc R U .
C3 C 0.1465(18) 0.5354(15) 0.3224(8) 0.043(4) Uani 1 1 d . . .
H3 H 0.1650 0.5184 0.2822 0.051 Uiso 1 1 calc R U .
C4 C 0.0173(18) 0.5070(12) 0.3341(7) 0.034(4) Uani 1 1 d . . .
C5 C -0.0013(19) 0.5327(12) 0.3963(8) 0.039(4) Uani 1 1 d . . .
H5 H -0.0853 0.5143 0.4064 0.047 Uiso 1 1 calc R U .
C6 C 0.102(2) 0.5837(14) 0.4417(8) 0.044(5) Uani 1 1 d . . .
H6 H 0.0884 0.5974 0.4831 0.053 Uiso 1 1 calc R U .
C7 C -0.0945(18) 0.4643(12) 0.2808(7) 0.034(4) Uani 1 1 d . . .
C8 C -0.082(2) 0.4003(16) 0.2279(9) 0.055(5) Uani 1 1 d . . .
H8 H -0.0021 0.3749 0.2273 0.066 Uiso 1 1 calc R U .
C9 C -0.181(3) 0.3724(13) 0.1763(8) 0.055(6) Uani 1 1 d . . .
H9 H -0.1675 0.3301 0.1408 0.066 Uiso 1 1 calc R U .
N2 N -0.2999(16) 0.4065(11) 0.1766(7) 0.043(4) Uani 1 1 d . . .
C10 C -0.3181(18) 0.4667(16) 0.2281(8) 0.050(5) Uani 1 1 d . . .
H10 H -0.3996 0.4898 0.2280 0.060 Uiso 1 1 calc R U .
C11 C -0.2176(16) 0.4956(14) 0.2818(8) 0.040(4) Uani 1 1 d . . .
H11 H -0.2326 0.5353 0.3178 0.048 Uiso 1 1 calc R U .
C12 C -0.4049(19) 0.3867(16) 0.1176(8) 0.056(6) Uani 1 1 d . . .
H12A H -0.4915 0.3632 0.1282 0.067 Uiso 1 1 calc R U .
H12B H -0.3871 0.3291 0.0884 0.067 Uiso 1 1 calc R U .
C13 C -0.4054(16) 0.4914(14) 0.0863(7) 0.038(4) Uani 1 1 d . . .
C14 C -0.3081(15) 0.5183(14) 0.0495(8) 0.033(3) Uani 1 1 d . . .
H14 H -0.2523 0.4693 0.0408 0.040 Uiso 1 1 calc R U .
C15 C -0.2968(16) 0.6180(13) 0.0267(7) 0.034(3) Uani 1 1 d . . .
H15 H -0.2376 0.6343 -0.0005 0.040 Uiso 1 1 calc R U .
C16 C -0.3728(15) 0.6955(15) 0.0438(7) 0.037(4) Uani 1 1 d . . .
C17 C -0.4709(14) 0.6663(17) 0.0794(7) 0.043(5) Uani 1 1 d . . .
H17 H -0.5276 0.7149 0.0877 0.051 Uiso 1 1 calc R U .
C18 C -0.4842(17) 0.5652(18) 0.1024(7) 0.047(5) Uani 1 1 d . . .
H18 H -0.5456 0.5475 0.1284 0.057 Uiso 1 1 calc R U .
C19 C -0.3462(18) 0.8083(14) 0.0258(7) 0.042(4) Uani 1 1 d . . .
H19A H -0.4244 0.8427 0.0256 0.051 Uiso 1 1 calc R U .
H19B H -0.3247 0.8060 -0.0164 0.051 Uiso 1 1 calc R U .
N3 N -0.2279(15) 0.8740(10) 0.0749(6) 0.036(3) Uani 1 1 d . . .
C20 C -0.1039(19) 0.8916(12) 0.0628(7) 0.037(4) Uani 1 1 d . . .
H20 H -0.0906 0.8686 0.0224 0.044 Uiso 1 1 calc R U .
C21 C 0.0016(19) 0.9413(12) 0.1068(7) 0.037(4) Uani 1 1 d . . .
H21 H 0.0867 0.9517 0.0973 0.044 Uiso 1 1 calc R U .
C22 C -0.0185(17) 0.9773(11) 0.1678(7) 0.030(3) Uani 1 1 d . . .
C23 C -0.1497(18) 0.9615(13) 0.1786(7) 0.038(4) Uani 1 1 d . . .
H23 H -0.1665 0.9871 0.2179 0.046 Uiso 1 1 calc R U .
C24 C -0.2521(17) 0.9093(14) 0.1327(7) 0.035(4) Uani 1 1 d . . .
H24 H -0.3385 0.8976 0.1406 0.042 Uiso 1 1 calc R U .
C25 C 0.0972(15) 1.0229(11) 0.2204(6) 0.025(3) Uani 1 1 d . . .
C26 C 0.2137(16) 0.9832(14) 0.2239(7) 0.037(4) Uani 1 1 d . . .
H26 H 0.2265 0.9350 0.1908 0.044 Uiso 1 1 calc R U .
C27 C 0.3130(17) 1.0157(15) 0.2774(8) 0.043(4) Uani 1 1 d . . .
H27 H 0.3928 0.9890 0.2798 0.052 Uiso 1 1 calc R U .
N4 N 0.2964(19) 1.0849(12) 0.3260(7) 0.055(5) Uani 1 1 d . . .
C28 C 0.182(3) 1.1287(13) 0.3194(8) 0.053(6) Uani 1 1 d . . .
H28 H 0.1707 1.1803 0.3513 0.064 Uiso 1 1 calc R U .
C29 C 0.085(2) 1.0986(13) 0.2681(8) 0.046(5) Uani 1 1 d . . .
H29 H 0.0086 1.1299 0.2648 0.056 Uiso 1 1 calc R U .
C30 C 0.4008(19) 1.1047(16) 0.3855(8) 0.052(5) Uani 1 1 d . . .
H30A H 0.4887 1.1239 0.3754 0.062 Uiso 1 1 calc R U .
H30B H 0.3855 1.1646 0.4140 0.062 Uiso 1 1 calc R U .
C31 C 0.3922(16) 1.0022(15) 0.4164(7) 0.041(4) Uani 1 1 d . . .
C32 C 0.4838(14) 0.9308(19) 0.4133(8) 0.055(6) Uani 1 1 d . . .
H32 H 0.5585 0.9527 0.3959 0.066 Uiso 1 1 calc R U .
C33 C 0.4690(17) 0.8326(14) 0.4343(8) 0.037(4) Uani 1 1 d . U .
H33 H 0.5327 0.7879 0.4316 0.044 Uiso 1 1 calc R U .
C34 C 0.3569(14) 0.7974(14) 0.4603(7) 0.033(4) Uani 1 1 d . . .
C35 C 0.2638(14) 0.8678(12) 0.4657(7) 0.026(3) Uani 1 1 d . . .
H35 H 0.1896 0.8449 0.4833 0.032 Uiso 1 1 calc R U .
C36 C 0.2809(13) 0.9688(12) 0.4455(6) 0.027(3) Uani 1 1 d . . .
H36 H 0.2205 1.0156 0.4506 0.032 Uiso 1 1 calc R U .
I11 I 0.4637(3) 0.3878(2) 0.34831(17) 0.0538(7) Uani 0.6260(16) 1 d . . P
I12 I 0.6532(2) 0.55443(19) 0.43793(10) 0.0581(7) Uani 0.6260(16) 1 d . . P
I13 I 0.8572(3) 0.7206(2) 0.51717(11) 0.0712(8) Uani 0.6260(16) 1 d . . P
I21 I 0.37110(18) 0.86027(13) 0.75704(9) 0.0393(5) Uani 0.6260(16) 1 d . . P
I22 I 0.1846(2) 0.78654(17) 0.63436(10) 0.0401(4) Uani 0.6260(16) 1 d . . P
I23 I 0.5444(2) 0.94816(16) 0.87804(9) 0.0469(5) Uani 0.6260(16) 1 d . . P
I31 I -0.2367(3) 0.1474(2) 0.01075(18) 0.0537(8) Uani 0.6260(16) 1 d . . P
I32 I 0.0276(3) 0.23762(14) 0.09567(11) 0.0618(7) Uani 0.6260(16) 1 d . . P
I33 I 0.2658(3) 0.32859(16) 0.18865(13) 0.0630(7) Uani 0.6260(16) 1 d . . P
I41 I 1.6298(3) 1.0275(2) 0.92908(15) 0.0357(7) Uani 0.3740(16) 1 d . . P
I42 I 1.4526(3) 0.8825(2) 0.82612(18) 0.0427(8) Uani 0.3740(16) 1 d . . P
I43 I 1.8238(4) 1.1695(4) 1.02885(19) 0.0346(9) Uani 0.3740(16) 1 d . . P
I51 I 0.9995(4) 0.7539(2) 0.58115(18) 0.0493(9) Uani 0.3740(16) 1 d . . P
I52 I 1.2439(4) 0.8349(3) 0.6719(2) 0.0523(9) Uani 0.3740(16) 1 d . . P
I53 I 0.7451(3) 0.6592(3) 0.4942(2) 0.0549(10) Uani 0.3740(16) 1 d . . P
I61 I 0.3406(3) 0.3482(2) 0.25004(13) 0.0291(6) Uani 0.3740(16) 1 d . . P
I62 I 0.1682(3) 0.2611(2) 0.12788(13) 0.0334(7) Uani 0.3740(16) 1 d . . P
I63 I 0.5048(4) 0.4375(4) 0.37299(17) 0.0366(8) Uani 0.3740(16) 1 d . . P
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'
N N 0.0061 0.0033 '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'
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
I1 I2 I3 175.47(4) . .
I4 I3 I2 94.54(3) . .
I5 I4 I3 176.39(5) . .
C34 C1 N1 109.9(13) . .
C6 N1 C2 119.9(16) . .
C6 N1 C1 120.2(13) . .
C2 N1 C1 119.8(16) . .
N1 C2 C3 122.3(19) . .
C4 C3 C2 118.8(16) . .
C3 C4 C7 119.9(14) . .
C3 C4 C5 116.9(16) . .
C7 C4 C5 122.8(16) . .
C6 C5 C4 120.4(17) . .
N1 C6 C5 121.5(15) . .
C8 C7 C11 117.3(17) . .
C8 C7 C4 123.5(18) . .
C11 C7 C4 119.0(14) . .
C9 C8 C7 123(2) . .
C8 C9 N2 119.7(16) . .
C9 N2 C10 119.6(16) . .
C9 N2 C12 120.3(15) . .
C10 N2 C12 119.8(17) . .
C11 C10 N2 121.4(18) . .
C10 C11 C7 119.1(15) . .
N2 C12 C13 109.6(12) . .
C18 C13 C14 121.3(17) . .
C18 C13 C12 120.1(16) . .
C14 C13 C12 117.7(17) . .
C15 C14 C13 118.8(15) . .
C14 C15 C16 120.9(16) . .
C17 C16 C15 119.1(17) . .
C17 C16 C19 120.8(16) . .
C15 C16 C19 120.1(16) . .
C16 C17 C18 120.3(16) . .
C13 C18 C17 119.1(16) . .
C16 C19 N3 107.9(11) . .
C20 N3 C24 120.6(14) . .
C20 N3 C19 121.8(13) . .
C24 N3 C19 117.5(15) . .
N3 C20 C21 122.3(15) . .
C20 C21 C22 119.0(17) . .
C21 C22 C23 117.6(15) . .
C21 C22 C25 121.0(15) . .
C23 C22 C25 121.2(12) . .
C24 C23 C22 120.8(14) . .
C23 C24 N3 119.6(16) . .
C26 C25 C29 118.7(15) . .
C26 C25 C22 120.1(12) . .
C29 C25 C22 121.0(15) . .
C25 C26 C27 119.1(15) . .
N4 C27 C26 121.4(19) . .
C28 N4 C27 118.0(17) . .
C28 N4 C30 123.7(15) . .
C27 N4 C30 118.1(19) . .
C29 C28 N4 121.1(17) . .
C28 C29 C25 121.3(19) . .
C31 C30 N4 107.9(13) . .
C32 C31 C36 117.6(17) . .
C32 C31 C30 122.3(16) . .
C36 C31 C30 119.8(17) . .
C33 C32 C31 123.1(16) . .
C32 C33 C34 119.6(16) . .
C35 C34 C33 119.2(16) . .
C35 C34 C1 119.1(15) . .
C33 C34 C1 121.5(14) . .
C36 C35 C34 121.0(14) . .
C35 C36 C31 119.5(15) . .
I63 I11 I61 142.2(4) . .
I63 I11 I12 9.4(3) . .
I61 I11 I12 145.63(12) . .
I53 I12 I63 168.32(17) . .
I53 I12 I13 13.36(11) . .
I63 I12 I13 175.60(13) . .
I53 I12 I11 171.66(14) . .
I63 I12 I11 3.43(12) . .
I13 I12 I11 174.32(10) . .
I53 I13 I51 147.5(3) . .
I53 I13 I12 18.26(18) . .
I51 I13 I12 148.48(16) . .
I42 I21 I52 172.50(17) 1_455 1_455
I42 I21 I23 12.52(11) 1_455 .
I52 I21 I23 166.91(13) 1_455 .
I42 I21 I22 169.58(14) 1_455 .
I52 I21 I22 8.89(11) 1_455 .
I23 I21 I22 175.44(8) . .
I52 I22 I51 144.2(3) 1_455 1_455
I52 I22 I21 18.1(2) 1_455 .
I51 I22 I21 151.54(12) 1_455 .
I42 I23 I41 172.5(2) 1_455 1_455
I42 I23 I21 13.62(13) 1_455 .
I41 I23 I21 160.23(15) 1_455 .
I43 I31 I41 151.9(6) 1_344 1_344
I43 I31 I32 2.9(5) 1_344 .
I41 I31 I32 152.20(14) 1_344 .
I62 I32 I43 165.97(18) . 1_344
I62 I32 I33 19.54(11) . .
I43 I32 I33 174.10(13) 1_344 .
I62 I32 I31 166.04(15) . .
I43 I32 I31 0.85(16) 1_344 .
I33 I32 I31 173.62(10) . .
I61 I33 I62 157.7(2) . .
I61 I33 I32 153.10(15) . .
I62 I33 I32 18.05(11) . .
I23 I41 I31 178.3(2) 1_655 1_766
I23 I41 I42 3.69(10) 1_655 .
I31 I41 I42 177.44(14) 1_766 .
I23 I41 I43 173.24(18) 1_655 .
I31 I41 I43 6.30(12) 1_766 .
I42 I41 I43 176.00(13) . .
I23 I42 I21 153.9(2) 1_655 1_655
I23 I42 I41 3.79(10) 1_655 .
I21 I42 I41 150.97(17) 1_655 .
I31 I43 I32 176.2(7) 1_766 1_766
I31 I43 I41 21.8(5) 1_766 .
I32 I43 I41 158.45(19) 1_766 .
I13 I51 I22 165.24(19) . 1_655
I13 I51 I52 170.63(19) . .
I22 I51 I52 11.79(9) 1_655 .
I13 I51 I53 13.41(12) . .
I22 I51 I53 167.26(16) 1_655 .
I52 I51 I53 175.95(15) . .
I22 I52 I21 153.0(3) 1_655 1_655
I22 I52 I51 24.04(19) 1_655 .
I21 I52 I51 157.52(17) 1_655 .
I13 I53 I12 148.4(3) . .
I13 I53 I51 19.07(16) . .
I12 I53 I51 148.99(17) . .
I33 I61 I11 177.43(19) . .
I33 I61 I63 167.83(18) . .
I11 I61 I63 9.62(10) . .
I33 I61 I62 11.89(11) . .
I11 I61 I62 170.67(13) . .
I63 I61 I62 178.11(12) . .
I32 I62 I33 142.4(2) . .
I32 I62 I61 142.25(16) . .
I33 I62 I61 10.40(10) . .
I11 I63 I12 167.2(5) . .
I11 I63 I61 28.2(3) . .
I12 I63 I61 155.19(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 2.7850(14) .
I2 I3 3.1394(13) .
I3 I4 3.0760(13) .
I5 I4 2.8040(15) .
C1 C34 1.50(2) .
C1 N1 1.50(2) .
N1 C6 1.31(2) .
N1 C2 1.340(19) .
C2 C3 1.35(3) .
C3 C4 1.40(2) .
C4 C7 1.48(2) .
C4 C5 1.40(2) .
C5 C6 1.35(3) .
C7 C8 1.37(2) .
C7 C11 1.39(2) .
C8 C9 1.35(3) .
C9 N2 1.36(3) .
N2 C10 1.34(2) .
N2 C12 1.49(2) .
C10 C11 1.39(2) .
C12 C13 1.52(3) .
C13 C18 1.38(3) .
C13 C14 1.40(2) .
C14 C15 1.37(2) .
C15 C16 1.40(2) .
C16 C17 1.40(2) .
C16 C19 1.49(2) .
C17 C18 1.39(3) .
C19 N3 1.54(2) .
N3 C20 1.34(2) .
N3 C24 1.357(19) .
C20 C21 1.34(2) .
C21 C22 1.407(19) .
C22 C23 1.40(2) .
C22 C25 1.50(2) .
C23 C24 1.35(2) .
C25 C26 1.36(2) .
C25 C29 1.36(2) .
C26 C27 1.39(2) .
C27 N4 1.34(2) .
N4 C28 1.37(3) .
N4 C30 1.50(2) .
C28 C29 1.34(3) .
C30 C31 1.49(3) .
C31 C32 1.40(3) .
C31 C36 1.43(2) .
C32 C33 1.34(3) .
C33 C34 1.40(2) .
C34 C35 1.408(19) .
C35 C36 1.36(2) .
I11 I63 0.792(4) .
I11 I61 2.241(5) .
I11 I12 2.929(4) .
I12 I53 1.733(5) .
I12 I63 2.152(5) .
I12 I13 2.900(4) .
I13 I53 1.278(5) .
I13 I51 1.800(5) .
I21 I42 1.555(4) 1_455
I21 I52 2.029(5) 1_455
I21 I23 2.908(3) .
I21 I22 2.965(3) .
I22 I52 1.010(4) 1_455
I22 I51 2.013(5) 1_455
I23 I42 1.431(4) 1_455
I23 I41 1.471(4) 1_455
I31 I43 0.680(4) 1_344
I31 I41 2.297(5) 1_344
I31 I32 3.004(4) .
I32 I62 1.470(4) .
I32 I43 2.325(5) 1_344
I32 I33 2.894(4) .
I33 I61 1.391(4) .
I33 I62 1.587(4) .
I41 I23 1.471(4) 1_655
I41 I31 2.297(5) 1_766
I41 I42 2.895(5) .
I41 I43 2.914(5) .
I42 I23 1.431(4) 1_655
I42 I21 1.555(4) 1_655
I43 I31 0.680(4) 1_766
I43 I32 2.325(5) 1_766
I51 I22 2.013(5) 1_655
I51 I52 2.893(6) .
I51 I53 2.959(6) .
I52 I22 1.010(4) 1_655
I52 I21 2.029(5) 1_655
I61 I63 2.907(5) .
I61 I62 2.922(4) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7356 29546 17332 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2644 31103 17332 nmt 0.9260 0.2404 0.2378 -0.0007 -1.0006 0.0000 0.3254
0.0335 -0.9537
