#------------------------------------------------------------------------------
#$Date: 2019-06-05 06:55:19 +0300 (Wed, 05 Jun 2019) $
#$Revision: 215708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/28/7232864.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_7232864
loop_
_publ_author_name
'Dong, Jun-Liang'
'Zhu, Peng-Yin'
'Du, Jia-Qiang'
'Xie, Fei'
'Lan, Hai-Ming'
'Yang, Ru-Xia'
'Yang, Li-Zheng'
'Wang, Duo-Zhi'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of mixed-ligand complexes
 based on 3,6-bis(benzimidazol-1-yl)pyridazine
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              17560
_journal_paper_doi               10.1039/C9RA03082D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C26 H18 N6 Ni O5'
_chemical_formula_sum            'C26 H18 N6 Ni O5'
_chemical_formula_weight         553.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-18 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.235(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7121(4)
_cell_length_b                   6.1520(2)
_cell_length_c                   16.1276(4)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.0590
_cell_measurement_theta_min      3.2790
_cell_volume                     1161.77(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  40.00   1.00    2.38    --   11.74 -57.00-150.00   97
  2  ω    -14.00  80.00   1.00    2.38    --   11.74  77.00 120.00   94
  3  ω    -10.00  82.00   1.00    2.38    --   11.74  57.00   0.00   92
  4  ω    -35.00  41.00   1.00    2.38    --  -11.59  57.00 120.00   76
  5  ω    -16.00  45.00   1.00    2.38    --   11.74  57.00-120.00   61
  6  ω      4.00  70.00   1.00    2.38    --   11.74-128.00  38.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474428000
_diffrn_orient_matrix_UB_12      0.0274709000
_diffrn_orient_matrix_UB_13      -0.0245325000
_diffrn_orient_matrix_UB_21      -0.0098579000
_diffrn_orient_matrix_UB_22      0.1118273000
_diffrn_orient_matrix_UB_23      0.0078150000
_diffrn_orient_matrix_UB_31      0.0363485000
_diffrn_orient_matrix_UB_32      -0.0055983000
_diffrn_orient_matrix_UB_33      0.0356727000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.418(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0361
_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)+(0.0218P)²+0.2985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                4954
_reflns_number_total             5313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra03082d2.cif
_cod_data_source_block           2hao_0115
_cod_database_code               7232864
_shelx_shelxl_version_number     2017/1
_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   0.909
_shelx_estimated_absorpt_t_min   0.893
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.582(13)
 0.418(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C2(H2), C24(H24), C22(H22), C12(H12), C17(H17), C25(H25),
 C21(H21), C16(H16), C18(H18), C3(H3), C9(H9), C10(H10), C4(H4), C5(H5)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.694
_oxdiff_exptl_absorpt_empirical_full_min 0.763
loop_
_space_group_symop_operation_xyz
'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
Ni1 Ni 0.69852(3) 0.29942(6) 0.63819(3) 0.01087(11) Uani 1 1 d .
O1 O 0.7440(2) 0.6172(4) 0.63669(15) 0.0157(6) Uani 1 1 d .
H1A H 0.684183 0.701374 0.641905 0.024 Uiso 1 1 d GR
H1B H 0.769663 0.654132 0.588065 0.024 Uiso 1 1 d GR
O5 O 1.1378(2) 0.0139(4) 0.17821(14) 0.0131(5) Uani 1 1 d .
O2 O 0.7578(2) 0.2339(5) 0.52351(16) 0.0146(6) Uani 1 1 d .
O4 O 1.1252(3) -0.2800(4) 0.25472(17) 0.0137(6) Uani 1 1 d .
O3 O 0.8456(2) 0.5516(4) 0.49899(16) 0.0187(6) Uani 1 1 d .
N1 N -0.1374(3) 1.2205(5) 0.68087(19) 0.0140(7) Uani 1 1 d .
N6 N 0.5358(3) 0.3478(5) 0.59035(18) 0.0136(6) Uani 1 1 d .
N2 N 0.0305(3) 1.0476(5) 0.67275(19) 0.0162(7) Uani 1 1 d .
N5 N 0.3582(3) 0.4770(5) 0.57655(18) 0.0153(7) Uani 1 1 d .
N3 N 0.2171(3) 0.9335(5) 0.6616(2) 0.0225(8) Uani 1 1 d .
C23 C 1.0308(3) 0.0347(6) 0.3034(2) 0.0128(7) Uani 1 1 d .
C7 C -0.0825(3) 1.0587(6) 0.6485(2) 0.0151(8) Uani 1 1 d .
H7 H -0.116589 0.959524 0.612141 0.018 Uiso 1 1 calc R
C15 C 0.5088(3) 0.0237(6) 0.4964(2) 0.0159(8) Uani 1 1 d .
H15 H 0.582402 -0.030558 0.504155 0.019 Uiso 1 1 calc R
N4 N 0.2973(3) 0.7930(5) 0.6367(2) 0.0213(8) Uani 1 1 d .
C2 C -0.0695(4) 1.5151(6) 0.7790(2) 0.0194(9) Uani 1 1 d .
H2 H -0.139323 1.586676 0.781527 0.023 Uiso 1 1 calc R
C14 C 0.4744(3) 0.2111(6) 0.5362(2) 0.0137(8) Uani 1 1 d .
C8 C 0.1090(3) 0.8906(6) 0.6445(2) 0.0143(8) Uani 1 1 d .
C24 C 0.9422(3) -0.0758(6) 0.3408(2) 0.0155(8) Uani 1 1 d .
H24 H 0.927697 -0.219896 0.326707 0.019 Uiso 1 1 calc R
C11 C 0.2662(3) 0.6152(6) 0.5965(2) 0.0154(8) Uani 1 1 d .
C13 C 0.3630(3) 0.2905(6) 0.5261(2) 0.0145(8) Uani 1 1 d .
C22 C 1.0528(3) 0.2512(6) 0.3235(2) 0.0148(8) Uani 1 1 d .
H22 H 1.110544 0.327060 0.297420 0.018 Uiso 1 1 calc R
C12 C 0.4657(3) 0.4987(6) 0.6120(2) 0.0148(8) Uani 1 1 d .
H12 H 0.485851 0.611026 0.648054 0.018 Uiso 1 1 calc R
C17 C 0.3204(4) 0.0035(6) 0.4327(2) 0.0230(9) Uani 1 1 d .
H17 H 0.269894 -0.068294 0.396766 0.028 Uiso 1 1 calc R
C19 C 0.8284(3) 0.3529(6) 0.4862(2) 0.0128(7) Uani 1 1 d .
C25 C 0.8752(3) 0.0263(6) 0.3989(2) 0.0155(8) Uani 1 1 d .
H25 H 0.815268 -0.048055 0.423073 0.019 Uiso 1 1 calc R
C26 C 1.1025(3) -0.0822(6) 0.2427(2) 0.0127(7) Uani 1 1 d .
C1 C -0.0562(3) 1.3274(6) 0.7316(2) 0.0153(8) Uani 1 1 d .
C21 C 0.9866(3) 0.3527(6) 0.3834(2) 0.0136(7) Uani 1 1 d .
H21 H 1.001963 0.496000 0.398238 0.016 Uiso 1 1 calc R
C16 C 0.4310(3) -0.0800(6) 0.4449(2) 0.0193(8) Uani 1 1 d .
H16 H 0.451932 -0.207013 0.417879 0.023 Uiso 1 1 calc R
C18 C 0.2846(4) 0.1885(7) 0.4723(2) 0.0212(9) Uani 1 1 d .
H18 H 0.211282 0.243460 0.463675 0.025 Uiso 1 1 calc R
C3 C 0.0264(4) 1.5896(7) 0.8221(2) 0.0265(10) Uani 1 1 d .
H3 H 0.021167 1.714083 0.854534 0.032 Uiso 1 1 calc R
C9 C 0.0711(4) 0.7055(6) 0.6018(3) 0.0229(9) Uani 1 1 d .
H9 H -0.006061 0.680029 0.590817 0.027 Uiso 1 1 calc R
C20 C 0.8984(3) 0.2421(6) 0.4210(2) 0.0136(7) Uani 1 1 d .
C10 C 0.1535(3) 0.5644(7) 0.5772(3) 0.0237(9) Uani 1 1 d .
H10 H 0.134618 0.438012 0.548421 0.028 Uiso 1 1 calc R
C4 C 0.1307(4) 1.4809(7) 0.8178(3) 0.0303(11) Uani 1 1 d .
H4 H 0.193093 1.535490 0.847767 0.036 Uiso 1 1 calc R
C6 C 0.0490(3) 1.2220(6) 0.7272(2) 0.0150(8) Uani 1 1 d .
C5 C 0.1451(4) 1.2960(7) 0.7709(2) 0.0241(9) Uani 1 1 d .
H5 H 0.215005 1.224817 0.768535 0.029 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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_
_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
O1 Ni1 O5 162.47(10) . 2_455
O1 Ni1 O2 94.91(11) . .
O1 Ni1 O4 100.32(10) . 2_455
O1 Ni1 N1 89.32(11) . 1_645
O1 Ni1 N6 95.58(11) . .
O1 Ni1 C26 131.35(11) . 2_455
O5 Ni1 C26 31.34(10) 2_455 2_455
O2 Ni1 O5 102.50(10) . 2_455
O2 Ni1 O4 164.76(9) . 2_455
O2 Ni1 N1 85.63(12) . 1_645
O2 Ni1 N6 91.09(11) . .
O2 Ni1 C26 133.73(12) . 2_455
O4 Ni1 O5 62.28(10) 2_455 2_455
O4 Ni1 C26 31.03(11) 2_455 2_455
N1 Ni1 O5 90.04(11) 1_645 2_455
N1 Ni1 O4 94.78(12) 1_645 2_455
N1 Ni1 C26 94.56(12) 1_645 2_455
N6 Ni1 O5 86.14(11) . 2_455
N6 Ni1 O4 87.16(12) . 2_455
N6 Ni1 N1 174.33(13) . 1_645
N6 Ni1 C26 84.35(12) . 2_455
Ni1 O1 H1A 111.0 . .
Ni1 O1 H1B 110.9 . .
H1A O1 H1B 102.9 . .
C26 O5 Ni1 86.8(2) . 2_554
C19 O2 Ni1 123.9(2) . .
C26 O4 Ni1 90.4(2) . 2_554
C7 N1 Ni1 120.4(2) . 1_465
C7 N1 C1 104.9(3) . .
C1 N1 Ni1 133.7(2) . 1_465
C14 N6 Ni1 127.2(2) . .
C12 N6 Ni1 126.1(3) . .
C12 N6 C14 106.2(3) . .
C7 N2 C8 124.8(3) . .
C7 N2 C6 106.0(3) . .
C6 N2 C8 129.2(3) . .
C13 N5 C11 131.4(3) . .
C12 N5 C11 122.7(3) . .
C12 N5 C13 105.7(3) . .
C8 N3 N4 118.9(3) . .
C24 C23 C22 120.2(4) . .
C24 C23 C26 119.1(3) . .
C22 C23 C26 120.8(3) . .
N1 C7 N2 113.9(3) . .
N1 C7 H7 123.0 . .
N2 C7 H7 123.0 . .
C14 C15 H15 121.0 . .
C16 C15 H15 121.0 . .
C16 C15 C14 118.0(4) . .
C11 N4 N3 119.5(3) . .
C1 C2 H2 121.7 . .
C3 C2 H2 121.7 . .
C3 C2 C1 116.7(4) . .
N6 C14 C13 109.2(3) . .
C15 C14 N6 129.7(3) . .
C15 C14 C13 121.1(3) . .
N3 C8 N2 115.1(3) . .
N3 C8 C9 124.1(4) . .
C9 C8 N2 120.8(4) . .
C23 C24 H24 119.6 . .
C25 C24 C23 120.8(3) . .
C25 C24 H24 119.6 . .
N4 C11 N5 114.0(3) . .
N4 C11 C10 123.3(4) . .
C10 C11 N5 122.7(3) . .
C14 C13 N5 105.4(3) . .
C18 C13 N5 133.6(4) . .
C18 C13 C14 120.9(4) . .
C23 C22 H22 120.5 . .
C23 C22 C21 119.0(4) . .
C21 C22 H22 120.5 . .
N6 C12 N5 113.5(3) . .
N6 C12 H12 123.3 . .
N5 C12 H12 123.3 . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C18 C17 C16 121.8(4) . .
O2 C19 C20 116.1(3) . .
O3 C19 O2 126.1(3) . .
O3 C19 C20 117.8(3) . .
C24 C25 H25 120.3 . .
C24 C25 C20 119.5(4) . .
C20 C25 H25 120.3 . .
O5 C26 Ni1 61.84(18) . 2_554
O5 C26 C23 120.7(3) . .
O4 C26 Ni1 58.59(19) . 2_554
O4 C26 O5 120.2(3) . .
O4 C26 C23 119.1(3) . .
C23 C26 Ni1 172.8(3) . 2_554
C2 C1 N1 128.6(4) . .
C2 C1 C6 121.5(4) . .
C6 C1 N1 109.9(3) . .
C22 C21 H21 119.6 . .
C20 C21 C22 120.8(3) . .
C20 C21 H21 119.6 . .
C15 C16 C17 120.8(3) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C13 C18 H18 121.4 . .
C17 C18 C13 117.2(4) . .
C17 C18 H18 121.4 . .
C2 C3 H3 119.4 . .
C2 C3 C4 121.1(4) . .
C4 C3 H3 119.4 . .
C8 C9 H9 121.9 . .
C10 C9 C8 116.2(4) . .
C10 C9 H9 121.9 . .
C25 C20 C19 120.0(3) . .
C21 C20 C19 120.2(3) . .
C21 C20 C25 119.8(3) . .
C11 C10 H10 121.0 . .
C9 C10 C11 117.9(4) . .
C9 C10 H10 121.0 . .
C3 C4 H4 118.6 . .
C5 C4 C3 122.7(4) . .
C5 C4 H4 118.6 . .
C1 C6 N2 105.3(3) . .
C5 C6 N2 132.8(4) . .
C5 C6 C1 121.9(4) . .
C4 C5 C6 116.1(4) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.026(2) .
Ni1 O5 2.158(2) 2_455
Ni1 O2 2.030(3) .
Ni1 O4 2.086(3) 2_455
Ni1 N1 2.084(3) 1_645
Ni1 N6 2.062(3) .
Ni1 C26 2.444(4) 2_455
O1 H1A 0.8766 .
O1 H1B 0.8760 .
O5 C26 1.273(4) .
O2 C19 1.266(5) .
O4 C26 1.260(4) .
O3 C19 1.256(4) .
N1 C7 1.301(5) .
N1 C1 1.405(5) .
N6 C14 1.400(5) .
N6 C12 1.293(5) .
N2 C7 1.374(5) .
N2 C8 1.416(5) .
N2 C6 1.401(5) .
N5 C11 1.415(5) .
N5 C13 1.408(5) .
N5 C12 1.378(5) .
N3 N4 1.343(5) .
N3 C8 1.317(5) .
C23 C24 1.390(5) .
C23 C22 1.393(5) .
C23 C26 1.488(5) .
C7 H7 0.9300 .
C15 H15 0.9300 .
C15 C14 1.384(5) .
C15 C16 1.377(5) .
N4 C11 1.320(5) .
C2 H2 0.9300 .
C2 C1 1.395(5) .
C2 C3 1.387(6) .
C14 C13 1.400(5) .
C8 C9 1.398(5) .
C24 H24 0.9300 .
C24 C25 1.386(5) .
C11 C10 1.386(5) .
C13 C18 1.398(5) .
C22 H22 0.9300 .
C22 C21 1.399(5) .
C12 H12 0.9300 .
C17 H17 0.9300 .
C17 C16 1.404(6) .
C17 C18 1.375(6) .
C19 C20 1.510(5) .
C25 H25 0.9300 .
C25 C20 1.400(5) .
C1 C6 1.395(5) .
C21 H21 0.9300 .
C21 C20 1.388(5) .
C16 H16 0.9300 .
C18 H18 0.9300 .
C3 H3 0.9300 .
C3 C4 1.396(6) .
C9 H9 0.9300 .
C9 C10 1.363(5) .
C10 H10 0.9300 .
C4 H4 0.9300 .
C4 C5 1.378(6) .
C6 C5 1.392(5) .
C5 H5 0.9300 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.582(13)
2 0.418(13)
