#------------------------------------------------------------------------------
#$Date: 2022-01-16 18:04:14 +0200 (Sun, 16 Jan 2022) $
#$Revision: 272079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565988.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_1565988
loop_
_publ_author_name
'Dissem, Nour'
'Ferhi, Najmeddine'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Design, structural characterization and Hirshfeld surface analysis of
 Ni(II) and Zn(II) coordination polymers using mixed linker synthetic
 strategy based on tetratopic and macrocyclic N-donor ligands
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              132317
_journal_paper_doi               10.1016/j.molstruc.2021.132317
_journal_volume                  1254
_journal_year                    2022
_chemical_formula_moiety         'C36 H54 N8 Ni2 O8'
_chemical_formula_sum            'C36 H54 N8 Ni2 O8'
_chemical_formula_weight         844.29
_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   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                98.356(3)
_cell_angle_beta                 99.482(2)
_cell_angle_gamma                100.719(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1759(5)
_cell_length_b                   10.9024(7)
_cell_length_c                   11.1088(7)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      70.105
_cell_measurement_theta_min      4.103
_cell_volume                     943.68(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18653
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.239
_diffrn_reflns_theta_min         4.103
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.2751
_exptl_absorpt_correction_T_min  0.1471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.5347.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0626
_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)+(0.0831P)²+3.7938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.1972
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3349
_reflns_number_total             3456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cmpd2.cif
_cod_data_source_block           ada271_tw
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565988
_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   0.817
_shelx_estimated_absorpt_t_min   0.698
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
Ni1 Ni 0.500000 0.000000 0.500000 0.0180(3) Uani 1 2 d S . P . .
Ni2 Ni 0.500000 0.500000 0.000000 0.0181(3) Uani 1 2 d S . P . .
O1 O 0.4306(4) 0.1763(3) 0.4910(3) 0.0215(6) Uani 1 1 d . . . . .
O2 O 0.3022(4) 0.2171(3) 0.6516(3) 0.0230(7) Uani 1 1 d . . . . .
O3 O 0.4268(4) 0.4739(3) 0.1736(3) 0.0213(6) Uani 1 1 d . . . . .
O4 O 0.2881(4) 0.6301(3) 0.2085(3) 0.0257(7) Uani 1 1 d . . . . .
N1 N 0.4498(5) -0.0079(4) 0.6745(3) 0.0217(8) Uani 1 1 d . . . . .
H1 H 0.419(7) 0.056(5) 0.690(5) 0.017(13) Uiso 1 1 d . . . . .
N2 N 0.2534(5) -0.1043(4) 0.4348(4) 0.0227(8) Uani 1 1 d . . . . .
H2 H 0.279(8) -0.169(6) 0.421(5) 0.027(15) Uiso 1 1 d . . . . .
N3 N 0.2891(5) 0.3632(4) -0.0960(4) 0.0223(8) Uani 1 1 d . . . . .
H3 H 0.297(7) 0.339(5) -0.170(5) 0.019(13) Uiso 1 1 d . . . . .
N4 N 0.3470(5) 0.6277(4) -0.0330(3) 0.0221(8) Uani 1 1 d . . . . .
H4 H 0.312(8) 0.634(6) 0.040(6) 0.036(16) Uiso 1 1 d . . . . .
C1 C 0.3433(5) 0.2378(4) 0.5514(4) 0.0195(9) Uani 1 1 d . . . . .
C2 C 0.2796(5) 0.3419(4) 0.4925(4) 0.0194(9) Uani 1 1 d . . . . .
C3 C 0.1483(5) 0.3887(4) 0.5348(4) 0.0196(9) Uani 1 1 d . . . . .
H3A H 0.108576 0.359759 0.601581 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0744(5) 0.4779(4) 0.4799(4) 0.0189(9) Uani 1 1 d . . . . .
C5 C 0.1446(5) 0.5240(4) 0.3854(4) 0.0186(8) Uani 1 1 d . . . . .
H5 H 0.101963 0.586841 0.350259 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2772(5) 0.4793(4) 0.3411(4) 0.0191(9) Uani 1 1 d . . . . .
C7 C 0.3428(5) 0.3863(4) 0.3938(4) 0.0186(8) Uani 1 1 d . . . . .
H7 H 0.428453 0.353707 0.363525 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3371(5) 0.5339(4) 0.2337(4) 0.0205(9) Uani 1 1 d . . . . .
C9 C 0.2954(6) -0.1071(5) 0.6575(4) 0.0279(10) Uani 1 1 d . . . . .
H9A H 0.244498 -0.097310 0.730288 0.033 Uiso 1 1 calc R U . . .
H9B H 0.323474 -0.190122 0.646585 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1712(6) -0.0960(5) 0.5438(4) 0.0260(10) Uani 1 1 d . . . . .
H10A H 0.070861 -0.163784 0.529096 0.031 Uiso 1 1 calc R U . . .
H10B H 0.136458 -0.015603 0.557526 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1560(6) -0.0691(5) 0.3260(4) 0.0262(10) Uani 1 1 d . . . . .
H11A H 0.139158 0.016437 0.347863 0.031 Uiso 1 1 calc R U . . .
H11B H 0.045217 -0.126122 0.301337 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5905(6) -0.0240(4) 0.7686(4) 0.0251(10) Uani 1 1 d . . . . .
H12A H 0.614630 -0.107124 0.745574 0.030 Uiso 1 1 calc R U . . .
H12B H 0.555073 -0.020851 0.847898 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7511(6) 0.0760(5) 0.7828(4) 0.0262(10) Uani 1 1 d . . . . .
H13A H 0.828927 0.070078 0.856661 0.031 Uiso 1 1 calc R U . . .
H13B H 0.722800 0.158790 0.796538 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1447(6) 0.4262(5) -0.0996(4) 0.0259(10) Uani 1 1 d . . . . .
H14A H 0.109766 0.432848 -0.019977 0.031 Uiso 1 1 calc R U . . .
H14B H 0.049309 0.376884 -0.162527 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1980(6) 0.5573(5) -0.1291(4) 0.0248(9) Uani 1 1 d . . . . .
H15A H 0.227444 0.550771 -0.210560 0.030 Uiso 1 1 calc R U . . .
H15B H 0.105460 0.601580 -0.129143 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2609(6) 0.2443(4) -0.0459(4) 0.0250(9) Uani 1 1 d . . . . .
H16A H 0.163055 0.184781 -0.098034 0.030 Uiso 1 1 calc R U . . .
H16B H 0.237154 0.262001 0.036824 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4305(6) 0.7485(4) -0.0601(4) 0.0240(9) Uani 1 1 d . . . . .
H17A H 0.349973 0.803266 -0.067805 0.029 Uiso 1 1 calc R U . . .
H17B H 0.466702 0.733168 -0.138797 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5837(6) 0.8150(4) 0.0407(4) 0.0264(10) Uani 1 1 d . . . . .
H18A H 0.549286 0.817606 0.120415 0.032 Uiso 1 1 calc R U . . .
H18B H 0.616782 0.902069 0.029249 0.032 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'
Ni Ni -3.0029 0.5091 '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_
_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 O1 180.0 . 2_656
N1 Ni1 O1 85.29(14) 2_656 .
N1 Ni1 O1 94.71(14) 2_656 2_656
N1 Ni1 O1 85.29(14) . 2_656
N1 Ni1 O1 94.71(14) . .
N1 Ni1 N1 180.0(3) 2_656 .
N1 Ni1 N2 85.86(16) 2_656 2_656
N1 Ni1 N2 94.14(16) 2_656 .
N1 Ni1 N2 85.86(16) . .
N1 Ni1 N2 94.14(16) . 2_656
N2 Ni1 O1 86.32(14) . 2_656
N2 Ni1 O1 86.32(14) 2_656 .
N2 Ni1 O1 93.68(14) 2_656 2_656
N2 Ni1 O1 93.68(14) . .
N2 Ni1 N2 180.0 . 2_656
O3 Ni2 O3 180.0 2_665 .
N3 Ni2 O3 90.53(13) . .
N3 Ni2 O3 90.53(13) 2_665 2_665
N3 Ni2 O3 89.47(13) . 2_665
N3 Ni2 O3 89.47(13) 2_665 .
N3 Ni2 N3 180.0 2_665 .
N4 Ni2 O3 86.02(13) 2_665 .
N4 Ni2 O3 86.02(13) . 2_665
N4 Ni2 O3 93.98(13) 2_665 2_665
N4 Ni2 O3 93.98(13) . .
N4 Ni2 N3 95.13(15) 2_665 .
N4 Ni2 N3 84.87(15) 2_665 2_665
N4 Ni2 N3 84.87(15) . .
N4 Ni2 N3 95.13(15) . 2_665
N4 Ni2 N4 180.00(16) 2_665 .
C1 O1 Ni1 132.8(3) . .
C8 O3 Ni2 128.7(3) . .
Ni1 N1 H1 101(4) . .
C9 N1 Ni1 106.1(3) . .
C9 N1 H1 104(4) . .
C9 N1 C12 113.3(4) . .
C12 N1 Ni1 116.2(3) . .
C12 N1 H1 114(4) . .
Ni1 N2 H2 95(4) . .
C10 N2 Ni1 105.1(3) . .
C10 N2 H2 111(4) . .
C11 N2 Ni1 116.5(3) . .
C11 N2 H2 114(4) . .
C11 N2 C10 113.3(4) . .
Ni2 N3 H3 112(4) . .
C14 N3 Ni2 105.7(3) . .
C14 N3 H3 108(4) . .
C14 N3 C16 113.1(4) . .
C16 N3 Ni2 115.0(3) . .
C16 N3 H3 104(4) . .
Ni2 N4 H4 97(4) . .
C15 N4 Ni2 106.4(3) . .
C15 N4 H4 107(4) . .
C17 N4 Ni2 116.0(3) . .
C17 N4 H4 114(4) . .
C17 N4 C15 114.3(3) . .
O1 C1 C2 115.9(4) . .
O2 C1 O1 125.7(4) . .
O2 C1 C2 118.4(4) . .
C3 C2 C1 118.3(4) . .
C3 C2 C7 119.7(4) . .
C7 C2 C1 121.9(4) . .
C2 C3 H3A 119.0 . .
C2 C3 C4 122.0(4) . .
C4 C3 H3A 119.0 . .
C3 C4 C4 122.0(5) . 2_566
C5 C4 C3 117.0(4) . .
C5 C4 C4 121.1(5) . 2_566
C4 C5 H5 118.8 . .
C4 C5 C6 122.4(4) . .
C6 C5 H5 118.8 . .
C5 C6 C8 116.9(4) . .
C7 C6 C5 119.2(4) . .
C7 C6 C8 123.8(4) . .
C2 C7 H7 120.2 . .
C6 C7 C2 119.7(4) . .
C6 C7 H7 120.2 . .
O3 C8 C6 117.2(4) . .
O4 C8 O3 125.6(4) . .
O4 C8 C6 117.1(4) . .
N1 C9 H9A 109.9 . .
N1 C9 H9B 109.9 . .
N1 C9 C10 109.0(4) . .
H9A C9 H9B 108.3 . .
C10 C9 H9A 109.9 . .
C10 C9 H9B 109.9 . .
N2 C10 C9 109.4(4) . .
N2 C10 H10A 109.8 . .
N2 C10 H10B 109.8 . .
C9 C10 H10A 109.8 . .
C9 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
N2 C11 H11A 109.4 . .
N2 C11 H11B 109.4 . .
N2 C11 C13 111.0(4) . 2_656
H11A C11 H11B 108.0 . .
C13 C11 H11A 109.4 2_656 .
C13 C11 H11B 109.4 2_656 .
N1 C12 H12A 109.0 . .
N1 C12 H12B 109.0 . .
N1 C12 C13 113.1(4) . .
H12A C12 H12B 107.8 . .
C13 C12 H12A 109.0 . .
C13 C12 H12B 109.0 . .
C11 C13 H13A 108.2 2_656 .
C11 C13 H13B 108.2 2_656 .
C12 C13 C11 116.3(4) . 2_656
C12 C13 H13A 108.2 . .
C12 C13 H13B 108.2 . .
H13A C13 H13B 107.4 . .
N3 C14 H14A 109.9 . .
N3 C14 H14B 109.9 . .
N3 C14 C15 108.8(4) . .
H14A C14 H14B 108.3 . .
C15 C14 H14A 109.9 . .
C15 C14 H14B 109.9 . .
N4 C15 C14 108.0(4) . .
N4 C15 H15A 110.1 . .
N4 C15 H15B 110.1 . .
C14 C15 H15A 110.1 . .
C14 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
N3 C16 C18 110.9(4) . 2_665
H16A C16 H16B 108.0 . .
C18 C16 H16A 109.5 2_665 .
C18 C16 H16B 109.5 2_665 .
N4 C17 H17A 109.2 . .
N4 C17 H17B 109.2 . .
N4 C17 C18 111.9(4) . .
H17A C17 H17B 107.9 . .
C18 C17 H17A 109.2 . .
C18 C17 H17B 109.2 . .
C16 C18 H18A 108.3 2_665 .
C16 C18 H18B 108.3 2_665 .
C17 C18 C16 116.0(4) . 2_665
C17 C18 H18A 108.3 . .
C17 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.114(3) .
Ni1 O1 2.114(3) 2_656
Ni1 N1 2.057(4) 2_656
Ni1 N1 2.057(4) .
Ni1 N2 2.076(4) .
Ni1 N2 2.076(4) 2_656
Ni2 O3 2.153(3) .
Ni2 O3 2.153(3) 2_665
Ni2 N3 2.076(4) .
Ni2 N3 2.076(4) 2_665
Ni2 N4 2.069(4) 2_665
Ni2 N4 2.069(4) .
O1 C1 1.270(5) .
O2 C1 1.253(5) .
O3 C8 1.275(5) .
O4 C8 1.242(5) .
N1 H1 0.79(6) .
N1 C9 1.467(6) .
N1 C12 1.476(6) .
N2 H2 0.77(6) .
N2 C10 1.478(6) .
N2 C11 1.474(6) .
N3 H3 0.84(6) .
N3 C14 1.470(6) .
N3 C16 1.478(6) .
N4 H4 0.90(6) .
N4 C15 1.483(6) .
N4 C17 1.463(6) .
C1 C2 1.521(6) .
C2 C3 1.390(6) .
C2 C7 1.397(6) .
C3 H3A 0.9300 .
C3 C4 1.397(6) .
C4 C4 1.498(8) 2_566
C4 C5 1.389(6) .
C5 H5 0.9300 .
C5 C6 1.399(6) .
C6 C7 1.390(6) .
C6 C8 1.520(6) .
C7 H7 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.519(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C13 1.529(7) 2_656
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.513(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.514(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C18 1.526(7) 2_665
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.521(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
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
Ni1 O1 C1 O2 15.0(6) . . . .
Ni1 O1 C1 C2 -162.7(3) . . . .
Ni1 N1 C9 C10 -41.1(4) . . . .
Ni1 N1 C12 C13 54.9(5) . . . .
Ni1 N2 C10 C9 -40.3(4) . . . .
Ni1 N2 C11 C13 56.5(5) . . . 2_656
Ni2 O3 C8 O4 -8.0(6) . . . .
Ni2 O3 C8 C6 168.6(3) . . . .
Ni2 N3 C14 C15 43.0(4) . . . .
Ni2 N3 C16 C18 -56.8(4) . . . 2_665
Ni2 N4 C15 C14 40.9(4) . . . .
Ni2 N4 C17 C18 -54.7(4) . . . .
O1 C1 C2 C3 162.9(4) . . . .
O1 C1 C2 C7 -13.7(6) . . . .
O2 C1 C2 C3 -14.9(6) . . . .
O2 C1 C2 C7 168.5(4) . . . .
N1 C9 C10 N2 56.6(5) . . . .
N1 C12 C13 C11 -69.6(5) . . . 2_656
N3 C14 C15 N4 -57.8(5) . . . .
N4 C17 C18 C16 71.9(5) . . . 2_665
C1 C2 C3 C4 -175.5(4) . . . .
C1 C2 C7 C6 178.3(4) . . . .
C2 C3 C4 C4 176.0(5) . . . 2_566
C2 C3 C4 C5 -3.8(6) . . . .
C3 C2 C7 C6 1.8(6) . . . .
C3 C4 C5 C6 3.5(6) . . . .
C4 C4 C5 C6 -176.3(4) 2_566 . . .
C4 C5 C6 C7 -0.6(6) . . . .
C4 C5 C6 C8 177.5(4) . . . .
C5 C6 C7 C2 -2.1(6) . . . .
C5 C6 C8 O3 -163.6(4) . . . .
C5 C6 C8 O4 13.3(6) . . . .
C7 C2 C3 C4 1.2(6) . . . .
C7 C6 C8 O3 14.4(6) . . . .
C7 C6 C8 O4 -168.7(4) . . . .
C8 C6 C7 C2 180.0(4) . . . .
C9 N1 C12 C13 178.1(4) . . . .
C10 N2 C11 C13 178.5(4) . . . 2_656
C11 N2 C10 C9 -168.5(4) . . . .
C12 N1 C9 C10 -169.7(4) . . . .
C14 N3 C16 C18 -178.3(4) . . . 2_665
C15 N4 C17 C18 -179.1(4) . . . .
C16 N3 C14 C15 169.6(4) . . . .
C17 N4 C15 C14 170.4(4) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80149
2 0.19851

_cod_database_fobs_code 1565988
