#------------------------------------------------------------------------------
#$Date: 2021-10-15 01:06:48 +0200 (vie 15 de oct de 2021) $
#$Revision: 269960 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/85/7708565.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_7708565
loop_
_publ_author_name
'Kramer, Eric'
'Yu, Shilin'
'Ward, Jas S.'
'Rissanen, Kari'
_publ_section_title
;
 Dihypoiodites Stabilised by 4-ethylpyridine through O-I-N Halogen Bonds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03324G
_journal_year                    2021
_chemical_formula_moiety         'C22 H22 I2 N2 O4'
_chemical_formula_sum            'C22 H22 I2 N2 O4'
_chemical_formula_weight         632.21
_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     dual
_audit_creation_date             2021-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-24 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                94.664(4)
_cell_angle_beta                 95.181(4)
_cell_angle_gamma                107.477(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1534(3)
_cell_length_b                   9.6858(4)
_cell_length_c                   15.4795(8)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.6000
_cell_measurement_theta_min      2.8580
_cell_volume                     1153.67(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.00    --  -41.65  37.00  30.00   98
  2  ω   -107.00 -18.00   1.00    1.00    --  -41.65 -57.00  90.00   89
  3  ω    -65.00  31.00   1.00    1.00    --  -41.65  57.00-120.00   96
  4  ω     46.00  98.00   1.00    1.00    --   41.65-125.00  60.00   52
  5  ω     89.00 134.00   1.00    1.00    --  112.00 -45.00  30.00   45
  6  ω     30.00  77.00   1.00    1.00    --  112.00 -94.00 -60.00   47
  7  ω    104.00 175.00   1.00    1.00    --  112.00  77.00  30.00   71
  8  ω     39.00  69.00   1.00    1.00    --  112.00 -45.00  30.00   30
  9  ω     61.00 116.00   1.00    1.00    --  112.00 178.00 -60.00   55
 10  ω     78.00 107.00   1.00    1.00    --  112.00 -94.00 -60.00   29
 11  ω     39.00 138.00   1.00    1.00    --  112.00 -45.00 -90.00   99
 12  ω     29.00  72.00   1.00    1.00    --  112.00 -94.00 120.00   43
 13  ω     75.00 106.00   1.00    1.00    --  112.00 -94.00 120.00   31
 14  ω     37.00 101.00   1.00    1.00    --  112.00 -94.00  60.00   64
 15  ω     40.00  83.00   1.00    1.00    --  112.00-111.00-150.00   43
 16  ω     38.00 109.00   1.00    1.00    --  112.00-111.00 -90.00   71
 17  ω     37.00 178.00   1.00    1.00    --  112.00   0.00-180.00  141
;
_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      0.1898950000
_diffrn_orient_matrix_UB_12      0.0019810000
_diffrn_orient_matrix_UB_13      0.0015977000
_diffrn_orient_matrix_UB_21      -0.0253731000
_diffrn_orient_matrix_UB_22      -0.0317180000
_diffrn_orient_matrix_UB_23      -0.1002864000
_diffrn_orient_matrix_UB_31      0.0558244000
_diffrn_orient_matrix_UB_32      0.1648126000
_diffrn_orient_matrix_UB_33      -0.0076262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7530
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.662
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/TBME'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0795P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3833
_reflns_number_total             4475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03324g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1153.66(9)
_cod_database_code               7708565
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C)
;
_ins_header
;
TITL OIE020_numabs_ana in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   8.153375   9.685768  15.479468  94.6638  95.1811 107.4768
ZERR    2.00   0.000314   0.000437   0.000755   0.0038   0.0035   0.0037
LATT  1
SFAC C H N O I
UNIT 44.00 44.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.569
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
I1 I 0.32865(4) 0.23052(3) 0.55394(2) 0.02891(13) Uani 1 1 d . . . . .
I2 I 0.44982(4) 0.49294(4) 0.85671(2) 0.03217(13) Uani 1 1 d . . . . .
O28 O 0.1091(5) 0.2231(5) 0.6231(3) 0.0369(9) Uani 1 1 d . . . . .
O29 O 0.1327(5) 0.0319(4) 0.6916(3) 0.0373(9) Uani 1 1 d . . . . .
O31 O 0.2037(5) 0.3268(5) 0.8123(3) 0.0402(10) Uani 1 1 d . . . . .
O32 O 0.0590(5) 0.4795(5) 0.8523(3) 0.0424(10) Uani 1 1 d . . . . .
N1 N 0.5580(6) 0.2601(5) 0.4729(3) 0.0297(9) Uani 1 1 d . . . . .
N11 N 0.7168(6) 0.6586(5) 0.8947(3) 0.0342(10) Uani 1 1 d . . . . .
C2 C 0.5787(7) 0.3508(6) 0.4098(4) 0.0351(12) Uani 1 1 d . . . . .
H2 H 0.4952 0.3961 0.3971 0.042 Uiso 1 1 calc R . . . .
C3 C 0.7186(8) 0.3774(7) 0.3646(4) 0.0368(13) Uani 1 1 d . . . . .
H3 H 0.7301 0.4425 0.3229 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8456(7) 0.3088(6) 0.3796(4) 0.0303(11) Uani 1 1 d . . . . .
C5 C 0.8223(7) 0.2161(6) 0.4448(4) 0.0320(11) Uani 1 1 d . . . . .
H5 H 0.9033 0.1685 0.4582 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6792(7) 0.1946(6) 0.4896(4) 0.0313(11) Uani 1 1 d . . . . .
H6 H 0.6663 0.1324 0.5330 0.038 Uiso 1 1 calc R . . . .
C7 C 1.0007(8) 0.3416(6) 0.3315(4) 0.0383(13) Uani 1 1 d . . . . .
H7A H 0.9658 0.3501 0.2711 0.046 Uiso 1 1 calc R . . . .
H7B H 1.0486 0.2613 0.3323 0.046 Uiso 1 1 calc R . . . .
C8 C 1.1406(8) 0.4825(7) 0.3713(4) 0.0412(14) Uani 1 1 d . . . . .
H8A H 1.2377 0.4995 0.3383 0.062 Uiso 1 1 calc GR . . . .
H8B H 1.1775 0.4737 0.4307 0.062 Uiso 1 1 calc GR . . . .
H8C H 1.0944 0.5626 0.3697 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.8304(8) 0.6402(7) 0.9569(4) 0.0364(12) Uani 1 1 d . . . . .
H12 H 0.7961 0.5611 0.9886 0.044 Uiso 1 1 calc R . . . .
C13 C 0.9958(8) 0.7338(7) 0.9755(4) 0.0399(13) Uani 1 1 d . . . . .
H13 H 1.0726 0.7176 1.0188 0.048 Uiso 1 1 calc R . . . .
C14 C 1.0481(8) 0.8544(7) 0.9287(4) 0.0407(14) Uani 1 1 d . . . . .
C15 C 0.9272(9) 0.8730(7) 0.8650(5) 0.0484(16) Uani 1 1 d . . . . .
H15 H 0.9563 0.9524 0.8331 0.058 Uiso 1 1 calc R . . . .
C16 C 0.7655(8) 0.7738(7) 0.8497(5) 0.0458(15) Uani 1 1 d . . . . .
H16 H 0.6861 0.7865 0.8065 0.055 Uiso 1 1 calc R . . . .
C17 C 1.2343(9) 0.9538(9) 0.9421(6) 0.0577(19) Uani 1 1 d . . . . .
H17A H 1.2391 1.0481 0.9237 0.069 Uiso 1 1 calc R . . . .
H17B H 1.2784 0.9680 1.0036 0.069 Uiso 1 1 calc R . . . .
C18 C 1.3428(9) 0.8886(9) 0.8911(7) 0.067(2) Uani 1 1 d . . . . .
H18A H 1.2984 0.8740 0.8303 0.101 Uiso 1 1 calc GR . . . .
H18B H 1.3408 0.7967 0.9107 0.101 Uiso 1 1 calc GR . . . .
H18C H 1.4597 0.9529 0.8991 0.101 Uiso 1 1 calc GR . . . .
C21 C -0.0978(7) 0.1310(6) 0.7148(3) 0.0283(11) Uani 1 1 d . . . . .
C22 C -0.0971(7) 0.2481(6) 0.7762(4) 0.0281(11) Uani 1 1 d . . . . .
C23 C -0.2556(7) 0.2539(6) 0.8014(4) 0.0332(12) Uani 1 1 d . . . . .
H23 H -0.2572 0.3306 0.8412 0.040 Uiso 1 1 calc R . . . .
C24 C -0.4104(7) 0.1483(7) 0.7687(4) 0.0368(13) Uani 1 1 d . . . . .
H24 H -0.5148 0.1546 0.7855 0.044 Uiso 1 1 calc R . . . .
C25 C -0.4066(7) 0.0323(6) 0.7100(4) 0.0343(12) Uani 1 1 d . . . . .
H25 H -0.5095 -0.0400 0.6884 0.041 Uiso 1 1 calc R . . . .
C26 C -0.2514(7) 0.0232(6) 0.6834(4) 0.0335(12) Uani 1 1 d . . . . .
H26 H -0.2508 -0.0551 0.6446 0.040 Uiso 1 1 calc R . . . .
C27 C 0.0645(7) 0.1244(6) 0.6769(4) 0.0299(11) Uani 1 1 d . . . . .
C30 C 0.0649(7) 0.3652(6) 0.8167(4) 0.0294(11) Uani 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 0.0181 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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 '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 -10 0.0147
0 1 10 0.0010
-5 0 1 0.1697
5 -1 -1 0.1808
0 6 -2 0.0721
0 -6 2 0.0803
3 -6 1 0.1233
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
O28 I1 N1 173.60(15) . . ?
O31 I2 N11 175.39(16) . . ?
C27 O28 I1 118.6(3) . . ?
C30 O31 I2 116.9(4) . . ?
C2 N1 I1 120.4(4) . . ?
C6 N1 I1 121.3(4) . . ?
C6 N1 C2 118.2(5) . . ?
C12 N11 I2 122.1(4) . . ?
C12 N11 C16 118.9(5) . . ?
C16 N11 I2 118.9(4) . . ?
N1 C2 H2 119.1 . . ?
N1 C2 C3 121.7(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C7 121.0(5) . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 C7 122.8(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C4 C7 H7A 109.2 . . ?
C4 C7 H7B 109.2 . . ?
C4 C7 C8 112.3(5) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N11 C12 H12 118.8 . . ?
N11 C12 C13 122.3(6) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C17 120.8(7) . . ?
C15 C14 C13 117.7(6) . . ?
C15 C14 C17 121.3(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 122.4(6) . . ?
N11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C14 110.0(6) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C27 121.8(5) . . ?
C26 C21 C22 120.4(5) . . ?
C26 C21 C27 117.7(5) . . ?
C21 C22 C30 123.6(5) . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 C30 118.2(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 119.8(5) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O28 C27 C21 110.6(4) . . ?
O29 C27 O28 126.7(5) . . ?
O29 C27 C21 122.5(5) . . ?
O31 C30 C22 113.0(5) . . ?
O32 C30 O31 125.7(5) . . ?
O32 C30 C22 121.2(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
I1 O28 2.154(4) . ?
I1 N1 2.305(4) . ?
I2 O31 2.172(4) . ?
I2 N11 2.275(5) . ?
O28 C27 1.309(6) . ?
O29 C27 1.214(7) . ?
O31 C30 1.299(6) . ?
O32 C30 1.212(7) . ?
N1 C2 1.354(7) . ?
N1 C6 1.342(7) . ?
N11 C12 1.334(7) . ?
N11 C16 1.340(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(8) . ?
C4 C5 1.393(8) . ?
C4 C7 1.491(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.531(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.370(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(9) . ?
C14 C15 1.391(9) . ?
C14 C17 1.519(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(9) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.478(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.418(8) . ?
C21 C26 1.385(8) . ?
C21 C27 1.511(7) . ?
C22 C23 1.399(7) . ?
C22 C30 1.503(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(8) . ?
C26 H26 0.9300 . ?
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
0.2268 -0.5867 -9.8394 0.0262 0.9996 -0.0090
-0.2268 0.5867 9.8394 -0.0262 -0.9996 0.0090
-5.1340 0.3816 0.9261 -0.9727 0.0253 -0.2308
5.2615 -1.2643 -0.6720 0.9956 -0.0260 0.0905
-0.2140 6.0501 -1.8759 -0.0317 0.0017 0.9995
0.2018 -6.0464 1.8772 0.0293 -0.0016 -0.9996
3.4430 -5.7537 1.1233 0.6442 -0.0175 -0.7646
