#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:45:36 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574602.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_1574602
loop_
_publ_author_name
'Zheng, Hongrui'
'Wang, Qingqing'
'Wang, Fei'
'Li, Shangda'
'Zhang, Jian'
_publ_section_title
;
 Rational design of circularly polarized luminescence active chiral
 metal--organic frameworks for logic devices
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10742
_journal_page_last               10749
_journal_paper_doi               10.1039/D5SC02334C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C2.6 H2.4 N0.4 O1.2 Zn0.2'
_chemical_formula_sum            'C2.6 H0.05 N0.4 O1.2 Zn0.2'
_chemical_formula_weight         69.15
_chemical_name_systematic        D-6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   8.5952(2)
_cell_length_b                   11.3099(2)
_cell_length_c                   14.1931(3)
_cell_measurement_reflns_used    25134
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      30.7400
_cell_measurement_theta_min      2.2740
_cell_volume                     1379.72(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00  90.00  116
  2  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00 150.00  116
  3  ω    -10.00  79.00   0.50    0.51    --    6.45  57.00 120.00  178
  4  ω    -17.00  79.00   0.50    0.51    --    6.45  77.00 -30.00  192
  5  ω     -8.00  80.00   0.50    0.51    --    6.45  38.00 -90.00  176
  6  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00 -30.00  116
  7  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00 -90.00  116
  8  ω    -67.00  19.00   0.50    0.51    --    6.45 -38.00-180.00  172
  9  ω    -18.00  40.00   0.50    0.51    --    6.45 -99.00-180.00  116
 10  ω    -18.00  28.00   0.50    0.51    --   -5.59 -99.00-180.00   92
 11  ω    -21.00  70.00   0.50    0.51    --   -5.59  19.00   0.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338500000
_diffrn_orient_matrix_UB_12      0.0361726000
_diffrn_orient_matrix_UB_13      0.0353307000
_diffrn_orient_matrix_UB_21      0.0554968000
_diffrn_orient_matrix_UB_22      -0.0447999000
_diffrn_orient_matrix_UB_23      0.0095881000
_diffrn_orient_matrix_UB_31      0.0508516000
_diffrn_orient_matrix_UB_32      0.0248489000
_diffrn_orient_matrix_UB_33      -0.0340132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 1347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.088(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+1.8969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                3506
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02334c2.cif
_cod_data_source_block           d-6-20250105_auto
_cod_depositor_comments
'Adding full bibliography for 1574599--1574604.cif.'
_cod_original_formula_sum        'C2.60 H0.05 N0.40 O1.20 Zn0.20'
_cod_database_code               1574602
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N O Zn'
_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   0.840
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00J(H00J), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00M(H00B,H00C,H00H), C00O(H00I,H00L,H00M)
;
_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 3.637
_oxdiff_exptl_absorpt_empirical_full_min 0.884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Zn01 Zn 0.59649(3) 0.61659(3) 0.74802(3) 0.01261(10) Uani 1 1 d . . . . .
O002 O 0.3087(4) 0.4902(3) 0.85020(19) 0.0210(7) Uani 1 1 d . . . . .
O003 O 0.4276(4) 0.6656(3) 0.8429(2) 0.0282(8) Uani 1 1 d . . . . .
O004 O 0.7114(2) 0.76543(18) 0.7480(3) 0.0201(4) Uani 1 1 d . . . . .
O005 O 0.9463(2) 0.67835(19) 0.7516(3) 0.0223(4) Uani 1 1 d . . . . .
O006 O 0.2999(4) 0.4889(3) 0.6480(2) 0.0248(7) Uani 1 1 d . . . . .
O007 O 0.4331(4) 0.6580(3) 0.6466(2) 0.0320(9) Uani 1 1 d . . . . .
N008 N 0.0870(5) 0.5686(3) 0.9687(2) 0.0168(7) Uani 1 1 d . . . . .
N009 N 0.0962(5) 0.5611(3) 0.5148(3) 0.0282(9) Uani 1 1 d . . . . .
C00A C 0.000000 0.500000 0.9146(4) 0.0179(11) Uani 1 2 d S T P . .
H00A H -0.000002 0.500002 0.847691 0.021 Uiso 1 2 calc R U P . .
C00B C 0.8607(3) 0.7659(3) 0.7506(4) 0.0181(5) Uani 1 1 d . . . . .
C00C C 0.3246(5) 0.5968(4) 0.8702(3) 0.0170(9) Uani 1 1 d . . . . .
C00D C 0.0593(6) 0.5400(5) 0.4240(3) 0.0343(12) Uani 1 1 d . . . . .
H00D H 0.106905 0.574477 0.370199 0.041 Uiso 1 1 calc R U . . .
C00E C 0.000000 0.500000 0.5697(5) 0.0351(18) Uani 1 2 d S T P . .
H00E H 0.000000 0.500000 0.636587 0.042 Uiso 1 2 calc R U P . .
C00F C 1.0945(4) 0.8993(3) 0.7561(3) 0.0216(6) Uani 1 1 d . . . . .
H00F H 1.159026 0.831156 0.756732 0.026 Uiso 1 1 calc R U . . .
C00G C 0.1935(5) 0.6583(4) 0.9284(3) 0.0187(8) Uani 1 1 d . . . . .
H00G H 0.132728 0.711092 0.885541 0.022 Uiso 1 1 calc R U . . .
C00H C 0.9323(4) 0.8875(3) 0.7550(3) 0.0199(6) Uani 1 1 d . . . . .
C00I C 0.3256(6) 0.5908(4) 0.6207(3) 0.0201(9) Uani 1 1 d . . . . .
C00J C 1.1602(4) 1.0114(3) 0.7562(3) 0.0229(6) Uani 1 1 d . . . . .
H00J H 1.270233 1.019297 0.757095 0.028 Uiso 1 1 calc R U . . .
C00K C 0.0536(5) 0.5434(4) 1.0617(3) 0.0219(9) Uani 1 1 d . . . . .
H00K H 0.097904 0.580257 1.115511 0.026 Uiso 1 1 calc R U . . .
C00M C 0.2648(5) 0.7343(4) 1.0085(3) 0.0259(9) Uani 1 1 d . . . . .
H00B H 0.181145 0.767847 1.047072 0.039 Uiso 1 1 calc R U . . .
H00C H 0.326609 0.798517 0.981071 0.039 Uiso 1 1 calc R U . . .
H00H H 0.331800 0.684711 1.047999 0.039 Uiso 1 1 calc R U . . .
C00N C 0.2265(6) 0.6401(5) 0.5400(5) 0.0512(17) Uani 1 1 d . . . . .
C00O C 0.1906(10) 0.7576(5) 0.5380(6) 0.093(4) Uani 1 1 d . . . . .
H00I H 0.132123 0.775355 0.480431 0.139 Uiso 1 1 calc R U . . .
H00L H 0.286736 0.804200 0.538897 0.139 Uiso 1 1 calc R U . . .
H00M H 0.127305 0.777579 0.593134 0.139 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 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O002 Zn01 Zn01 73.36(10) 2_665 2_665 ?
O002 Zn01 O003 88.65(14) 2_665 . ?
O002 Zn01 O006 88.54(9) 2_665 2_665 ?
O002 Zn01 O007 153.46(14) 2_665 . ?
O003 Zn01 Zn01 81.51(9) . 2_665 ?
O003 Zn01 O006 156.07(14) . 2_665 ?
O003 Zn01 O007 85.14(12) . . ?
O004 Zn01 Zn01 178.23(7) . 2_665 ?
O004 Zn01 O002 107.85(13) . 2_665 ?
O004 Zn01 O003 97.16(13) . . ?
O004 Zn01 O006 106.32(13) . 2_665 ?
O004 Zn01 O007 98.53(13) . . ?
O006 Zn01 Zn01 74.91(10) 2_665 2_665 ?
O006 Zn01 O007 86.84(15) 2_665 . ?
O007 Zn01 Zn01 80.21(10) . 2_665 ?
C00C O002 Zn01 133.3(3) . 2_665 ?
C00C O003 Zn01 122.6(3) . . ?
C00B O004 Zn01 120.61(19) . . ?
C00I O006 Zn01 132.8(3) . 2_665 ?
C00I O007 Zn01 124.7(3) . . ?
C00A N008 C00G 121.8(3) . . ?
C00A N008 C00K 108.5(4) . . ?
C00K N008 C00G 129.7(4) . . ?
C00D N009 C00N 121.1(4) . . ?
C00E N009 C00D 108.8(4) . . ?
C00E N009 C00N 130.1(5) . . ?
N008 C00A N008 109.0(5) . 2_565 ?
N008 C00A H00A 125.5 . . ?
N008 C00A H00A 125.5 2_565 . ?
O004 C00B C00H 114.4(3) . . ?
O005 C00B O004 126.4(3) . . ?
O005 C00B C00H 119.2(3) . . ?
O002 C00C C00G 118.2(4) . . ?
O003 C00C O002 127.9(4) . . ?
O003 C00C C00G 113.6(4) . . ?
N009 C00D C00D 107.0(3) . 2_565 ?
N009 C00D H00D 126.5 . . ?
C00D C00D H00D 126.5 2_565 . ?
N009 C00E N009 108.3(6) . 2_565 ?
N009 C00E H00E 125.8 . . ?
N009 C00E H00E 125.8 2_565 . ?
C00H C00F H00F 120.2 . . ?
C00J C00F H00F 120.2 . . ?
C00J C00F C00H 119.5(3) . . ?
N008 C00G C00C 110.2(3) . . ?
N008 C00G H00G 108.7 . . ?
N008 C00G C00M 109.9(3) . . ?
C00C C00G H00G 108.7 . . ?
C00M C00G C00C 110.5(3) . . ?
C00M C00G H00G 108.7 . . ?
C00F C00H C00B 119.6(3) . . ?
C00J C00H C00B 121.1(3) 2_775 . ?
C00J C00H C00F 119.3(3) 2_775 . ?
O006 C00I O007 127.3(4) . . ?
O006 C00I C00N 118.3(4) . . ?
O007 C00I C00N 114.1(4) . . ?
C00F C00J C00H 121.1(3) . 2_775 ?
C00F C00J H00J 119.4 . . ?
C00H C00J H00J 119.4 2_775 . ?
N008 C00K H00K 126.5 . . ?
C00K C00K N008 107.0(2) 2_565 . ?
C00K C00K H00K 126.5 2_565 . ?
C00G C00M H00B 109.5 . . ?
C00G C00M H00C 109.5 . . ?
C00G C00M H00H 109.5 . . ?
H00B C00M H00C 109.5 . . ?
H00B C00M H00H 109.5 . . ?
H00C C00M H00H 109.5 . . ?
N009 C00N C00I 112.5(4) . . ?
C00O C00N N009 114.4(5) . . ?
C00O C00N C00I 119.7(5) . . ?
C00N C00O H00I 109.5 . . ?
C00N C00O H00L 109.5 . . ?
C00N C00O H00M 109.5 . . ?
H00I C00O H00L 109.5 . . ?
H00I C00O H00M 109.5 . . ?
H00L C00O H00M 109.5 . . ?
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
Zn01 Zn01 3.1155(6) 2_665 ?
Zn01 O002 2.056(3) 2_665 ?
Zn01 O003 2.056(3) . ?
Zn01 O004 1.951(2) . ?
Zn01 O006 2.058(3) 2_665 ?
Zn01 O007 2.065(3) . ?
O002 C00C 1.246(6) . ?
O003 C00C 1.241(5) . ?
O004 C00B 1.284(4) . ?
O005 C00B 1.233(4) . ?
O006 C00I 1.235(6) . ?
O007 C00I 1.252(6) . ?
N008 C00A 1.323(5) . ?
N008 C00G 1.482(5) . ?
N008 C00K 1.380(5) . ?
N009 C00D 1.349(6) . ?
N009 C00E 1.329(5) . ?
N009 C00N 1.477(6) . ?
C00A H00A 0.9500 . ?
C00B C00H 1.508(4) . ?
C00C C00G 1.561(6) . ?
C00D C00D 1.363(10) 2_565 ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00H 1.400(4) . ?
C00F C00J 1.388(4) . ?
C00G H00G 1.0000 . ?
C00G C00M 1.552(5) . ?
C00H C00J 1.393(5) 2_775 ?
C00I C00N 1.532(6) . ?
C00J H00J 0.9500 . ?
C00K C00K 1.346(10) 2_565 ?
C00K H00K 0.9500 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00M H00H 0.9800 . ?
C00N C00O 1.364(8) . ?
C00O H00I 0.9800 . ?
C00O H00L 0.9800 . ?
C00O H00M 0.9800 . ?
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
Zn01 O002 C00C O003 -14.7(7) 2_665 . . . ?
Zn01 O002 C00C C00G 158.6(3) 2_665 . . . ?
Zn01 O003 C00C O002 3.4(7) . . . . ?
Zn01 O003 C00C C00G -170.2(3) . . . . ?
Zn01 O004 C00B O005 1.4(8) . . . . ?
Zn01 O004 C00B C00H -177.2(3) . . . . ?
Zn01 O006 C00I O007 3.4(8) 2_665 . . . ?
Zn01 O006 C00I C00N 177.5(4) 2_665 . . . ?
Zn01 O007 C00I O006 -2.1(7) . . . . ?
Zn01 O007 C00I C00N -176.4(4) . . . . ?
O002 C00C C00G N008 13.1(5) . . . . ?
O002 C00C C00G C00M 134.8(4) . . . . ?
O003 C00C C00G N008 -172.6(4) . . . . ?
O003 C00C C00G C00M -50.9(5) . . . . ?
O004 C00B C00H C00F -178.6(5) . . . . ?
O004 C00B C00H C00J 0.1(6) . . . 2_775 ?
O005 C00B C00H C00F 2.7(7) . . . . ?
O005 C00B C00H C00J -178.6(5) . . . 2_775 ?
O006 C00I C00N N009 8.1(8) . . . . ?
O006 C00I C00N C00O 146.8(7) . . . . ?
O007 C00I C00N N009 -177.0(5) . . . . ?
O007 C00I C00N C00O -38.4(9) . . . . ?
C00A N008 C00G C00C -64.6(4) . . . . ?
C00A N008 C00G C00M 173.4(3) . . . . ?
C00A N008 C00K C00K 1.0(6) . . . 2_565 ?
C00D N009 C00E N009 0.9(3) . . . 2_565 ?
C00D N009 C00N C00I -137.5(6) . . . . ?
C00D N009 C00N C00O 81.5(9) . . . . ?
C00E N009 C00D C00D -2.4(8) . . . 2_565 ?
C00E N009 C00N C00I 41.7(8) . . . . ?
C00E N009 C00N C00O -99.2(7) . . . . ?
C00G N008 C00A N008 -178.0(4) . . . 2_565 ?
C00G N008 C00K C00K 178.3(5) . . . 2_565 ?
C00H C00F C00J C00H -0.2(7) . . . 2_775 ?
C00J C00F C00H C00B 177.4(4) . . . . ?
C00J C00F C00H C00J -1.4(7) . . . 2_775 ?
C00K N008 C00A N008 -0.4(2) . . . 2_565 ?
C00K N008 C00G C00C 118.4(5) . . . . ?
C00K N008 C00G C00M -3.6(6) . . . . ?
C00N N009 C00D C00D 177.0(6) . . . 2_565 ?
C00N N009 C00E N009 -178.4(6) . . . 2_565 ?
