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#$Date: 2024-07-05 18:00:41 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571672.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_1571672
loop_
_publ_author_name
'Di, Tuo'
'Yoshida, Yukihiro'
'Otake, Ken-Ichi'
'Kitagawa, Susumu'
'Kitagawa, Hiroshi'
_publ_section_title
;
 Increased CO₂/N₂ selectivity by stepwise
 fluorination in isoreticular ultramicroporous metal-organic frameworks.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9641
_journal_page_last               9648
_journal_paper_doi               10.1039/d4sc01525h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C26 H26 F2 N2 O8 Zn2'
_chemical_formula_weight         663.31
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.9257(2)
_cell_length_b                   10.9257(2)
_cell_length_c                   9.5984(3)
_cell_measurement_reflns_used    5017
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9690
_cell_measurement_theta_min      4.1630
_cell_volume                     1145.77(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6453
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         4.171
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         736
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0576
_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)+(0.1019P)²+5.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                720
_reflns_number_total             736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01525h2.cif
_cod_data_source_block           DMOF-2F
_cod_depositor_comments
'Adding full bibliography for 1571671--1571672.cif.'
_cod_original_cell_volume        1145.77(6)
_cod_database_code               1571672
_shelx_shelxl_version_number     2019/2
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z'
'x, -y, z'
'-y, x, z'
'y, -x, z'
'y, x, z'
'-y, -x, z'
'-x, -y, -z'
'x, y, -z'
'x, -y, -z'
'-x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-y, -x, -z'
'y, x, -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
Zn1 Zn 0.500000 0.500000 0.65168(11) 0.0105(5) Uani 1 8 d S T P . .
O1 O 0.500000 0.3182(4) 0.6127(5) 0.060(2) Uani 1 2 d S T P . .
N1 N 0.500000 0.500000 0.8654(9) 0.0123(17) Uani 1 8 d DS T P . .
C1 C 0.500000 0.2660(7) 0.500000 0.0148(14) Uani 1 4 d S T P A .
C2 C 0.500000 0.1282(7) 0.500000 0.0167(15) Uani 1 4 d DS T P . .
C3 C 0.500000 0.0638(14) 0.3790(14) 0.044(3) Uani 0.5 2 d DS TU P A 1
H3 H 0.500000 0.103(3) 0.2905(10) 0.053 Uiso 0.25 2 d DS U P B 1
F1 F 0.544(2) 0.113(2) 0.2610(11) 0.052(6) Uani 0.125 1 d D U P A 1
C4 C 0.5853(17) 0.0643(14) 0.4209(16) 0.027(3) Uani 0.25 1 d . U P A 2
C5 C 0.694(2) 0.1326(18) 0.355(2) 0.037(4) Uani 0.25 1 d . U P A 2
H5A H 0.681238 0.221084 0.362903 0.045 Uiso 0.25 1 calc R U P A 2
H5B H 0.769823 0.110090 0.403748 0.045 Uiso 0.25 1 calc R U P A 2
H5C H 0.701135 0.110093 0.256489 0.045 Uiso 0.25 1 calc R U P A 2
C6A C 0.500000 0.626(2) 0.919(2) 0.017(4) Uani 0.25 2 d DS TU P C 3
H6A H 0.428(16) 0.671(10) 0.89(3) 0.021 Uiso 0.125 1 d D U P D 3
H6B H 0.572(16) 0.671(10) 0.89(3) 0.021 Uiso 0.125 1 d D U P E 3
C6B C 0.6101(13) 0.5647(14) 0.9182(13) 0.018(4) Uani 0.25 1 d D U P C 4
H6C H 0.609(6) 0.650(3) 0.891(12) 0.021 Uiso 0.25 1 d D U P F 4
H6D H 0.6841(9) 0.528(7) 0.881(10) 0.021 Uiso 0.25 1 d D U P G 4
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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O1 Zn1 O1 158.7(3) 6_565 5_655 ?
O1 Zn1 O1 88.04(5) 6_565 2_665 ?
O1 Zn1 O1 88.04(5) 5_655 2_665 ?
O1 Zn1 O1 88.04(5) 6_565 . ?
O1 Zn1 O1 88.04(5) 5_655 . ?
O1 Zn1 O1 158.7(3) 2_665 . ?
O1 Zn1 N1 100.67(13) 6_565 . ?
O1 Zn1 N1 100.67(13) 5_655 . ?
O1 Zn1 N1 100.67(13) 2_665 . ?
O1 Zn1 N1 100.67(13) . . ?
O1 Zn1 Zn1 79.33(13) 6_565 9_666 ?
O1 Zn1 Zn1 79.33(13) 5_655 9_666 ?
O1 Zn1 Zn1 79.33(13) 2_665 9_666 ?
O1 Zn1 Zn1 79.33(13) . 9_666 ?
N1 Zn1 Zn1 180.0 . 9_666 ?
C1 O1 Zn1 128.5(4) . . ?
C6A N1 C6A 139.1(18) 6_565 5_655 ?
C6A N1 C6A 83.0(6) 6_565 . ?
C6A N1 C6A 83.0(6) 5_655 . ?
C6A N1 C6A 139.1(18) 2_665 . ?
C6A N1 C6B 55.6(6) 6_565 7 ?
C6A N1 C6B 109.1(7) 5_655 7 ?
C6A N1 C6B 129.8(9) 2_665 7 ?
C6A N1 C6B 28.5(6) . 7 ?
C6B N1 C6B 27.3(11) . 7 ?
C6A N1 C6B 109.1(7) 6_565 8_665 ?
C6A N1 C6B 55.6(6) 5_655 8_665 ?
C6A N1 C6B 28.5(6) 2_665 8_665 ?
C6A N1 C6B 129.8(9) . 8_665 ?
C6B N1 C6B 130.9(12) . 8_665 ?
C6B N1 C6B 140.0(12) 7 8_665 ?
C6A N1 C6B 109.1(7) 6_565 5_655 ?
C6A N1 C6B 55.6(6) 5_655 5_655 ?
C6A N1 C6B 129.8(9) 2_665 5_655 ?
C6A N1 C6B 28.5(6) . 5_655 ?
C6B N1 C6B 83.3(4) . 5_655 ?
C6B N1 C6B 56.9(11) 7 5_655 ?
C6B N1 C6B 108.2(11) 8_665 5_655 ?
C6B N1 C6B 83.3(4) 2_665 5_655 ?
C6A N1 C6B 28.5(6) 6_565 4_565 ?
C6A N1 C6B 129.8(9) 5_655 4_565 ?
C6A N1 C6B 55.6(6) 2_665 4_565 ?
C6A N1 C6B 109.1(7) . 4_565 ?
C6B N1 C6B 56.9(11) . 4_565 ?
C6B N1 C6B 83.3(4) 7 4_565 ?
C6B N1 C6B 83.3(4) 8_665 4_565 ?
C6B N1 C6B 108.2(11) 2_665 4_565 ?
C6B N1 C6B 130.9(12) 5_655 4_565 ?
C6A N1 C6B 55.6(6) 6_565 6_565 ?
C6A N1 C6B 109.1(7) 5_655 6_565 ?
C6A N1 C6B 28.5(6) 2_665 6_565 ?
C6A N1 C6B 129.8(9) . 6_565 ?
C6B N1 C6B 83.3(4) . 6_565 ?
C6B N1 C6B 108.2(11) 7 6_565 ?
C6B N1 C6B 56.9(11) 8_665 6_565 ?
C6B N1 C6B 83.3(4) 2_665 6_565 ?
C6B N1 C6B 140.0(12) 5_655 6_565 ?
C6B N1 C6B 27.3(11) 4_565 6_565 ?
C6B N1 C6B 130.9(12) 3_655 6_565 ?
O1 C1 O1 124.4(7) 10_556 . ?
O1 C1 C2 117.8(4) 10_556 . ?
O1 C1 C2 117.8(4) . . ?
C3 C2 C3 117.6(13) 10_556 . ?
C3 C2 C4 102.0(9) 10_556 3_655 ?
C3 C2 C4 43.3(8) . 3_655 ?
C3 C2 C4 43.3(8) 10_556 10_556 ?
C3 C2 C4 102.0(9) . 10_556 ?
C3 C2 C4 43.3(8) 10_556 12_656 ?
C3 C2 C4 102.0(9) . 12_656 ?
C4 C2 C4 84.2(16) 3_655 . ?
C4 C2 C4 66.2(15) 10_556 . ?
C4 C2 C4 119.8(14) 12_656 . ?
C3 C2 C1 121.2(6) 10_556 . ?
C3 C2 C1 121.2(6) . . ?
C4 C2 C1 120.1(7) 3_655 . ?
C4 C2 C1 120.1(7) 10_556 . ?
C4 C2 C1 120.1(7) 12_656 . ?
C4 C2 C1 120.1(7) . . ?
F1 C3 F1 42(2) . 3_655 ?
F1 C3 C2 120.7(13) . . ?
F1 C3 C2 120.7(13) 3_655 . ?
F1 C3 C3 113.8(11) . 2_655 ?
F1 C3 C3 113.8(11) 3_655 2_655 ?
C2 C3 C3 121.2(6) . 2_655 ?
F1 C3 H3 21.2(12) . . ?
F1 C3 H3 21.2(12) 3_655 . ?
C2 C3 H3 122(2) . . ?
C3 C3 H3 117(2) 2_655 . ?
F1 F1 C3 68.9(12) 3_655 . ?
F1 F1 H3 32(2) 3_655 . ?
C3 F1 H3 36.8(15) . . ?
C4 C4 C2 120.1(7) 4 . ?
C2 C4 C4 56.9(7) . 10_556 ?
C4 C4 C5 119.0(10) 4 . ?
C2 C4 C5 120.0(13) . . ?
C4 C4 C5 114.2(10) 10_556 . ?
C2 C4 C4 47.9(8) . 3_655 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6A C6A 110.4(9) . 10_557 ?
N1 C6A C6A 48.5(3) . 5_655 ?
C6A C6A C6A 90.000(9) 10_557 5_655 ?
N1 C6A C6A 48.5(3) . 6_565 ?
N1 C6A H6A 112(2) . . ?
C6A C6A H6A 107(10) 10_557 . ?
C6A C6A H6A 78(10) 5_655 . ?
C6A C6A H6A 159(8) 6_565 . ?
N1 C6A H6B 112(2) . . ?
C6A C6A H6B 107(10) 10_557 . ?
C6A C6A H6B 159(8) 5_655 . ?
C6A C6A H6B 78(10) 6_565 . ?
H6A C6A H6B 108.4(16) . . ?
C6B C6B C6B 135.002(14) 7 4_565 ?
C6B C6B N1 76.3(6) 7 . ?
C6B C6B N1 61.6(6) 4_565 . ?
N1 C6B C6B 110.0(6) . 10_557 ?
C6B C6B C6B 65.9(9) 7 16_557 ?
C6B C6B C6B 106.8(6) 4_565 16_557 ?
N1 C6B C6B 102.5(7) . 16_557 ?
C6B C6B C6B 24.1(9) 10_557 16_557 ?
C6B C6B C6B 120.4(6) 7 6_565 ?
C6B C6B C6B 14.6(6) 4_565 6_565 ?
N1 C6B C6B 48.36(19) . 6_565 ?
C6B C6B C6B 90.000(7) 10_557 6_565 ?
C6B C6B C6B 101.9(3) 16_557 6_565 ?
C6B C6B C6B 30.4(6) 7 5_655 ?
C6B C6B C6B 104.6(6) 4_565 5_655 ?
N1 C6B C6B 48.36(19) . 5_655 ?
C6B C6B C6B 90.000(6) 10_557 5_655 ?
C6B C6B C6B 69.4(9) 16_557 5_655 ?
C6B C6B C6B 90.001(7) 6_565 5_655 ?
C6B C6B H6C 46(5) 7 . ?
C6B C6B H6C 165(7) 4_565 . ?
N1 C6B H6C 110.9(16) . . ?
C6B C6B H6C 105(7) 10_557 . ?
C6B C6B H6C 88(8) 16_557 . ?
C6B C6B H6C 158(3) 6_565 . ?
C6B C6B H6C 75(4) 5_655 . ?
C6B C6B H6D 152(7) 7 . ?
C6B C6B H6D 66(5) 4_565 . ?
N1 C6B H6D 110.8(16) . . ?
C6B C6B H6D 111(6) 10_557 . ?
C6B C6B H6D 134(6) 16_557 . ?
C6B C6B H6D 79(5) 6_565 . ?
C6B C6B H6D 156(4) 5_655 . ?
H6C C6B H6D 108.2(16) . . ?
N1 C6B H6A 95(10) . 3_655 ?
C6B C6B H6C 87(5) 7 7 ?
C6B C6B H6C 134(3) 4_565 7 ?
N1 C6B H6C 135(9) . 7 ?
C6B C6B H6C 112(8) 10_557 7 ?
C6B C6B H6C 108(6) 16_557 7 ?
C6B C6B H6C 145(3) 6_565 7 ?
C6B C6B H6C 116(7) 5_655 7 ?
H6C C6B H6C 41(10) . 7 ?
H6D C6B H6C 68(9) . 7 ?
H6A C6B H6C 59(6) 3_655 7 ?
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
Zn1 O1 2.021(5) 6_565 ?
Zn1 O1 2.021(5) 5_655 ?
Zn1 O1 2.021(5) 2_665 ?
Zn1 O1 2.021(5) . ?
Zn1 N1 2.051(9) . ?
Zn1 Zn1 2.912(2) 9_666 ?
O1 C1 1.223(6) . ?
N1 C6A 1.47(2) 6_565 ?
N1 C6A 1.47(2) 5_655 ?
N1 C6A 1.47(2) 2_665 ?
N1 C6A 1.47(2) . ?
N1 C6B 1.484(14) . ?
N1 C6B 1.484(14) 7 ?
N1 C6B 1.484(14) 8_665 ?
N1 C6B 1.484(14) 2_665 ?
N1 C6B 1.484(14) 5_655 ?
N1 C6B 1.484(14) 4_565 ?
N1 C6B 1.484(14) 3_655 ?
N1 C6B 1.484(14) 6_565 ?
C1 C2 1.506(10) . ?
C2 C3 1.358(16) 10_556 ?
C2 C3 1.358(16) . ?
C2 C4 1.390(16) 3_655 ?
C2 C4 1.390(16) 10_556 ?
C2 C4 1.390(16) 12_656 ?
C2 C4 1.390(16) . ?
C3 F1 1.346(9) . ?
C3 F1 1.346(9) 3_655 ?
C3 C3 1.39(3) 2_655 ?
C3 H3 0.951(11) . ?
F1 F1 0.97(5) 3_655 ?
F1 H3 0.573(18) . ?
C4 C4 1.41(3) 4 ?
C4 C4 1.52(3) 10_556 ?
C4 C5 1.54(2) . ?
C4 C4 1.86(4) 3_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6A C6A 1.56(4) 10_557 ?
C6A C6A 1.95(3) 5_655 ?
C6A C6A 1.95(3) 6_565 ?
C6A H6A 0.969(11) . ?
C6A H6B 0.969(11) . ?
C6B C6B 0.70(3) 7 ?
C6B C6B 1.41(3) 4_565 ?
C6B C6B 1.57(3) 10_557 ?
C6B C6B 1.72(3) 16_557 ?
C6B C6B 1.97(2) 6_565 ?
C6B C6B 1.97(2) 5_655 ?
C6B H6C 0.969(11) . ?
C6B H6D 0.969(11) . ?
C6B H6C 0.70(6) 7 ?
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
Zn1 O1 C1 O1 0.000(2) . . . 10_556 ?
Zn1 O1 C1 C2 180.000(1) . . . . ?
O1 C1 C2 C3 180.000(2) 10_556 . . 10_556 ?
O1 C1 C2 C3 0.000(2) . . . 10_556 ?
O1 C1 C2 C3 0.000(2) 10_556 . . . ?
O1 C1 C2 C3 180.000(2) . . . . ?
O1 C1 C2 C4 -50.8(9) 10_556 . . 3_655 ?
O1 C1 C2 C4 129.2(9) . . . 3_655 ?
O1 C1 C2 C4 129.2(9) 10_556 . . 10_556 ?
O1 C1 C2 C4 -50.8(9) . . . 10_556 ?
O1 C1 C2 C4 -129.2(9) 10_556 . . 12_656 ?
O1 C1 C2 C4 50.8(9) . . . 12_656 ?
O1 C1 C2 C4 50.8(9) 10_556 . . . ?
O1 C1 C2 C4 -129.2(9) . . . . ?
C3 C2 C3 F1 -155.2(14) 10_556 . . . ?
C1 C2 C3 F1 24.8(14) . . . . ?
C3 C2 C3 F1 155.2(14) 10_556 . . 3_655 ?
C1 C2 C3 F1 -24.8(14) . . . 3_655 ?
C3 C2 C3 C3 0.000(2) 10_556 . . 2_655 ?
C1 C2 C3 C3 180.000(1) . . . 2_655 ?
C2 C3 F1 F1 -103.3(10) . . . 3_655 ?
C3 C3 F1 F1 99.8(7) 2_655 . . 3_655 ?
C4 C2 C4 C4 -58.4(9) 3_655 . . 4 ?
C4 C2 C4 C4 67.8(8) 10_556 . . 4 ?
C4 C2 C4 C4 0.003(3) 12_656 . . 4 ?
C1 C2 C4 C4 180.002(2) . . . 4 ?
C4 C2 C4 C4 -126.1(9) 3_655 . . 10_556 ?
C4 C2 C4 C4 -67.8(8) 12_656 . . 10_556 ?
C1 C2 C4 C4 112.2(8) . . . 10_556 ?
C4 C2 C4 C5 132.9(13) 3_655 . . . ?
C4 C2 C4 C5 -100.9(15) 10_556 . . . ?
C4 C2 C4 C5 -168.7(19) 12_656 . . . ?
C1 C2 C4 C5 11.3(19) . . . . ?
C4 C2 C4 C4 126.1(9) 10_556 . . 3_655 ?
C4 C2 C4 C4 58.4(9) 12_656 . . 3_655 ?
C1 C2 C4 C4 -121.6(9) . . . 3_655 ?
C6A N1 C6A C6A -70.7(7) 6_565 . . 10_557 ?
C6A N1 C6A C6A 70.7(7) 5_655 . . 10_557 ?
C6A N1 C6A C6A 0.000(13) 2_665 . . 10_557 ?
C6A N1 C6A C6A -141.5(15) 6_565 . . 5_655 ?
C6A N1 C6A C6A -70.7(7) 2_665 . . 5_655 ?
C6A N1 C6A C6A 141.5(15) 5_655 . . 6_565 ?
C6A N1 C6A C6A 70.7(7) 2_665 . . 6_565 ?
C6B N1 C6B C6B -122.2(13) 8_665 . . 7 ?
C6B N1 C6B C6B -84.9(3) 2_665 . . 7 ?
C6B N1 C6B C6B -13.8(4) 5_655 . . 7 ?
C6B N1 C6B C6B -163.6(5) 4_565 . . 7 ?
C6B N1 C6B C6B -25.1(7) 3_655 . . 7 ?
C6B N1 C6B C6B -156.1(7) 6_565 . . 7 ?
C6B N1 C6B C6B 163.6(5) 7 . . 4_565 ?
C6B N1 C6B C6B 41.4(10) 8_665 . . 4_565 ?
C6B N1 C6B C6B 78.6(4) 2_665 . . 4_565 ?
C6B N1 C6B C6B 149.8(9) 5_655 . . 4_565 ?
C6B N1 C6B C6B 138.5(11) 3_655 . . 4_565 ?
C6B N1 C6B C6B 7.5(3) 6_565 . . 4_565 ?
C6B N1 C6B C6B 84.9(3) 7 . . 10_557 ?
C6B N1 C6B C6B -37.2(14) 8_665 . . 10_557 ?
C6B N1 C6B C6B -0.001(1) 2_665 . . 10_557 ?
C6B N1 C6B C6B 71.1(5) 5_655 . . 10_557 ?
C6B N1 C6B C6B -78.6(4) 4_565 . . 10_557 ?
C6B N1 C6B C6B 59.8(9) 3_655 . . 10_557 ?
C6B N1 C6B C6B -71.1(5) 6_565 . . 10_557 ?
C6B N1 C6B C6B 61.1(11) 7 . . 16_557 ?
C6B N1 C6B C6B -61(2) 8_665 . . 16_557 ?
C6B N1 C6B C6B -23.8(8) 2_665 . . 16_557 ?
C6B N1 C6B C6B 47.3(11) 5_655 . . 16_557 ?
C6B N1 C6B C6B -102.5(10) 4_565 . . 16_557 ?
C6B N1 C6B C6B 36.0(17) 3_655 . . 16_557 ?
C6B N1 C6B C6B -95.0(8) 6_565 . . 16_557 ?
C6B N1 C6B C6B 156.1(7) 7 . . 6_565 ?
C6B N1 C6B C6B 33.9(12) 8_665 . . 6_565 ?
C6B N1 C6B C6B 71.1(5) 2_665 . . 6_565 ?
C6B N1 C6B C6B 142.3(10) 5_655 . . 6_565 ?
C6B N1 C6B C6B -7.5(3) 4_565 . . 6_565 ?
C6B N1 C6B C6B 130.9(14) 3_655 . . 6_565 ?
C6B N1 C6B C6B 13.8(4) 7 . . 5_655 ?
C6B N1 C6B C6B -108.4(17) 8_665 . . 5_655 ?
C6B N1 C6B C6B -71.1(5) 2_665 . . 5_655 ?
C6B N1 C6B C6B -149.8(9) 4_565 . . 5_655 ?
C6B N1 C6B C6B -11.3(6) 3_655 . . 5_655 ?
C6B N1 C6B C6B -142.3(10) 6_565 . . 5_655 ?
