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#$Date: 2020-02-28 04:36:30 +0200 (Fri, 28 Feb 2020) $
#$Revision: 248520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239990.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_7239990
loop_
_publ_author_name
'Qin, Ling'
'Hu, Qing'
'Zheng, Qi-Ming'
'Dou, Yue'
'Yang, Hu'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, crystal structures, dye degradation and luminescence sensing
 properties of four coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00175A
_journal_year                    2020
_chemical_formula_sum            'C49 H35 Co N9 O6'
_chemical_formula_weight         904.79
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-27 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.907(5)
_cell_angle_beta                 101.849(6)
_cell_angle_gamma                108.606(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4020(7)
_cell_length_b                   10.0486(7)
_cell_length_c                   11.9827(7)
_cell_measurement_reflns_used    3503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      3.3
_cell_volume                     1044.09(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.385
_diffrn_reflns_theta_min         3.301
_exptl_absorpt_coefficient_mu    0.476
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       pink
_exptl_crystal_F_000             467
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0510
_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)+(0.0383P)²+0.3214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3503
_reflns_number_total             4774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00175a2.cif
_cod_data_source_block           2
_cod_database_code               7239990
_shelx_shelxl_version_number     2018/3
_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_min   0.886
_shelx_estimated_absorpt_t_max   0.945
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
C1 C 0.9632(3) 1.0629(2) 0.25962(19) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.9699(3) 1.1936(2) 0.33122(18) 0.0296(5) Uani 1 1 d . . . . .
C3 C 1.0027(3) 1.2003(3) 0.45031(19) 0.0356(6) Uani 1 1 d . . . . .
H3A H 1.015789 1.122882 0.485968 0.043 Uiso 1 1 calc R U . A 1
C4 C 0.9942(3) 1.4355(2) 0.4646(2) 0.0318(6) Uani 1 1 d . . . . .
C5 C 0.9598(3) 1.4287(3) 0.3478(2) 0.0359(6) Uani 1 1 d . . . . .
H5 H 0.944346 1.505559 0.312564 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9479(3) 1.3104(3) 0.2823(2) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.924411 1.308122 0.202802 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8037(3) 0.7377(3) 0.0976(2) 0.0419(7) Uani 1 1 d . . . . .
H7 H 0.814142 0.792630 0.164679 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8171(3) 0.6747(3) -0.0703(2) 0.0450(7) Uani 1 1 d . . . . .
H8 H 0.839685 0.678465 -0.142348 0.054 Uiso 1 1 calc R U . . .
C0AA C 0.7379(4) 0.5562(3) -0.0297(2) 0.0497(8) Uani 1 1 d . . . . .
H0AA H 0.697050 0.465404 -0.067696 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6497(3) 0.5095(3) 0.1536(2) 0.0359(6) Uani 1 1 d . . . . .
C11 C 0.6050(4) 0.3648(3) 0.1329(2) 0.0466(7) Uani 1 1 d . . . . .
H11 H 0.630004 0.324357 0.071977 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5230(4) 0.2793(3) 0.2023(2) 0.0503(8) Uani 1 1 d . . . . .
H12 H 0.493322 0.181589 0.188346 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4858(3) 0.3387(3) 0.2913(2) 0.0449(7) Uani 1 1 d . . . . .
C14 C 0.5317(4) 0.4829(3) 0.3144(2) 0.0547(8) Uani 1 1 d . . . . .
H14 H 0.507799 0.522585 0.376259 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6138(4) 0.5687(3) 0.2449(2) 0.0489(8) Uani 1 1 d . . . . .
H15 H 0.644789 0.666409 0.259894 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4623(3) 0.2207(3) 0.4596(2) 0.0392(6) Uani 1 1 d . . . . .
C17 C 0.3657(3) 0.1265(3) 0.5147(2) 0.0430(7) Uani 1 1 d . . . . .
H17 H 0.261056 0.087186 0.481032 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4248(3) 0.0906(3) 0.6203(2) 0.0420(7) Uani 1 1 d . . . . .
H18 H 0.360310 0.026625 0.657824 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5791(3) 0.1500(3) 0.6695(2) 0.0355(6) Uani 1 1 d . . . . .
C20 C 0.6752(3) 0.2445(3) 0.6148(2) 0.0464(7) Uani 1 1 d . . . . .
H20 H 0.779428 0.285107 0.649176 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6163(3) 0.2793(3) 0.5078(2) 0.0495(8) Uani 1 1 d . . . . .
H21 H 0.681060 0.341756 0.469556 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7724(3) 0.0782(3) 0.8054(2) 0.0351(6) Uani 1 1 d . . . . .
H22 H 0.831957 0.071979 0.753607 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6897(3) 0.0753(3) 0.9587(2) 0.0408(6) Uani 1 1 d . . . . .
H23 H 0.682037 0.066002 1.034374 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5897(3) 0.1122(3) 0.8776(2) 0.0426(7) Uani 1 1 d . . . . .
H24 H 0.502521 0.132408 0.886522 0.051 Uiso 1 1 calc R U . . .
Co1 Co 1.000000 1.000000 0.000000 0.02935(15) Uani 1 2 d S . P . .
N1 N 0.8589(3) 0.7879(2) 0.01025(16) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.7297(3) 0.5969(2) 0.07905(16) 0.0353(5) Uani 1 1 d . . . . .
N3 N 0.6439(3) 0.1134(2) 0.77923(16) 0.0362(5) Uani 1 1 d . . . . .
N4 N 0.8034(2) 0.0538(2) 0.91305(16) 0.0340(5) Uani 1 1 d . . . . .
N9 N 1.0159(3) 1.3204(3) 0.51561(19) 0.0428(6) Uani 0.5 1 d . . P B 1
O1 O 0.9644(3) 0.95741(18) 0.30989(14) 0.0502(5) Uani 1 1 d . . . . .
O2 O 0.9583(2) 1.07448(18) 0.15450(13) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.3918(2) 0.2502(2) 0.35407(16) 0.0569(6) Uani 1 1 d . . . . .
C9' C 1.0159(3) 1.3204(3) 0.51561(19) 0.0428(6) Uani 0.5 1 d . . P B 2
H9' H 1.039730 1.324098 0.595165 0.051 Uiso 0.5 1 calc R U P B 2
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'
Co Co 0.3494 0.9721 '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'
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 C1 O2 126.8(2) . . ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 115.9(2) . . ?
C6 C2 C3 117.5(2) . . ?
C6 C2 C1 122.3(2) . . ?
C3 C2 C1 120.2(2) . . ?
C9' C3 C2 120.5(2) . . ?
N9 C3 C2 120.5(2) . . ?
N9 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C9' 119.0(2) . . ?
C5 C4 N9 119.0(2) . . ?
C5 C4 C4 120.3(3) . 2_786 ?
N9 C4 C4 120.7(3) . 2_786 ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C2 121.5(2) . . ?
C5 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
N1 C7 N2 112.3(2) . . ?
N1 C7 H7 123.9 . . ?
N2 C7 H7 123.9 . . ?
C0AA C8 N1 110.0(2) . . ?
C0AA C8 H8 125.0 . . ?
N1 C8 H8 125.0 . . ?
C8 C0AA N2 106.4(2) . . ?
C8 C0AA H0AA 126.8 . . ?
N2 C0AA H0AA 126.8 . . ?
C11 C10 C15 119.5(2) . . ?
C11 C10 N2 119.8(2) . . ?
C15 C10 N2 120.6(2) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 O3 118.6(3) . . ?
C14 C13 O3 120.5(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.1(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C21 C16 C17 120.9(2) . . ?
C21 C16 O3 123.7(2) . . ?
C17 C16 O3 115.4(2) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 N3 120.7(2) . . ?
C20 C19 N3 118.7(2) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.3(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N4 C22 N3 111.6(2) . . ?
N4 C22 H22 124.2 . . ?
N3 C22 H22 124.2 . . ?
C24 C23 N4 110.1(2) . . ?
C24 C23 H23 124.9 . . ?
N4 C23 H23 124.9 . . ?
C23 C24 N3 105.7(2) . . ?
C23 C24 H24 127.2 . . ?
N3 C24 H24 127.2 . . ?
O2 Co1 O2 180.0 2_775 . ?
O2 Co1 N1 88.06(7) 2_775 . ?
O2 Co1 N1 91.94(7) . . ?
O2 Co1 N1 91.94(7) 2_775 2_775 ?
O2 Co1 N1 88.06(7) . 2_775 ?
N1 Co1 N1 180.0 . 2_775 ?
O2 Co1 N4 94.01(7) 2_775 1_564 ?
O2 Co1 N4 85.99(7) . 1_564 ?
N1 Co1 N4 92.10(8) . 1_564 ?
N1 Co1 N4 87.90(8) 2_775 1_564 ?
O2 Co1 N4 85.99(7) 2_775 2_766 ?
O2 Co1 N4 94.01(7) . 2_766 ?
N1 Co1 N4 87.90(8) . 2_766 ?
N1 Co1 N4 92.10(8) 2_775 2_766 ?
N4 Co1 N4 180.0 1_564 2_766 ?
C7 N1 C8 105.5(2) . . ?
C7 N1 Co1 127.36(16) . . ?
C8 N1 Co1 127.01(17) . . ?
C7 N2 C0AA 105.9(2) . . ?
C7 N2 C10 127.0(2) . . ?
C0AA N2 C10 126.9(2) . . ?
C22 N3 C24 107.0(2) . . ?
C22 N3 C19 126.1(2) . . ?
C24 N3 C19 126.9(2) . . ?
C22 N4 C23 105.6(2) . . ?
C22 N4 Co1 126.55(18) . 1_546 ?
C23 N4 Co1 127.79(15) . 1_546 ?
C3 N9 C4 120.7(2) . . ?
C1 O2 Co1 147.31(16) . . ?
C16 O3 C13 117.8(2) . . ?
C3 C9' C4 120.7(2) . . ?
C3 C9' H9' 119.6 . . ?
C4 C9' H9' 119.6 . . ?
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
C1 O1 1.239(3) . ?
C1 O2 1.262(3) . ?
C1 C2 1.521(3) . ?
C2 C6 1.384(3) . ?
C2 C3 1.391(3) . ?
C3 C9' 1.373(3) . ?
C3 N9 1.373(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(3) . ?
C4 C9' 1.378(3) . ?
C4 N9 1.378(3) . ?
C4 C4 1.487(4) 2_786 ?
C5 C6 1.364(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.308(3) . ?
C7 N2 1.350(3) . ?
C7 H7 0.9300 . ?
C8 C0AA 1.352(4) . ?
C8 N1 1.366(3) . ?
C8 H8 0.9300 . ?
C0AA N2 1.377(3) . ?
C0AA H0AA 0.9300 . ?
C10 C11 1.377(3) . ?
C10 C15 1.379(4) . ?
C10 N2 1.428(3) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(4) . ?
C13 O3 1.398(3) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.367(4) . ?
C16 C17 1.377(4) . ?
C16 O3 1.390(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(3) . ?
C19 N3 1.442(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N4 1.312(3) . ?
C22 N3 1.345(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(3) . ?
C23 N4 1.367(3) . ?
C23 H23 0.9300 . ?
C24 N3 1.376(3) . ?
C24 H24 0.9300 . ?
Co1 O2 2.1296(16) 2_775 ?
Co1 O2 2.1296(16) . ?
Co1 N1 2.144(2) . ?
Co1 N1 2.144(2) 2_775 ?
Co1 N4 2.163(2) 1_564 ?
Co1 N4 2.163(2) 2_766 ?
C9' H9' 0.9300 . ?
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
O1 C1 C2 C6 -170.9(3) . . . . ?
O2 C1 C2 C6 9.7(4) . . . . ?
O1 C1 C2 C3 10.7(4) . . . . ?
O2 C1 C2 C3 -168.7(2) . . . . ?
C6 C2 C3 C9' -1.5(4) . . . . ?
C1 C2 C3 C9' 177.0(2) . . . . ?
C6 C2 C3 N9 -1.5(4) . . . . ?
C1 C2 C3 N9 177.0(2) . . . . ?
C9' C4 C5 C6 -0.4(4) . . . . ?
N9 C4 C5 C6 -0.4(4) . . . . ?
C4 C4 C5 C6 -179.5(3) 2_786 . . . ?
C4 C5 C6 C2 0.1(4) . . . . ?
C3 C2 C6 C5 0.9(4) . . . . ?
C1 C2 C6 C5 -177.6(2) . . . . ?
N1 C8 C0AA N2 0.2(3) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
N2 C10 C11 C12 -177.9(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C11 C12 C13 O3 174.6(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
O3 C13 C14 C15 -174.5(3) . . . . ?
C11 C10 C15 C14 -0.8(4) . . . . ?
N2 C10 C15 C14 177.9(3) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
O3 C16 C17 C18 -179.8(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 N3 -179.5(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
N3 C19 C20 C21 178.6(3) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
O3 C16 C21 C20 179.0(3) . . . . ?
C19 C20 C21 C16 1.3(5) . . . . ?
N4 C23 C24 N3 -0.1(3) . . . . ?
N2 C7 N1 C8 0.9(3) . . . . ?
N2 C7 N1 Co1 -174.89(17) . . . . ?
C0AA C8 N1 C7 -0.7(3) . . . . ?
C0AA C8 N1 Co1 175.2(2) . . . . ?
N1 C7 N2 C0AA -0.8(3) . . . . ?
N1 C7 N2 C10 -176.7(2) . . . . ?
C8 C0AA N2 C7 0.4(3) . . . . ?
C8 C0AA N2 C10 176.3(2) . . . . ?
C11 C10 N2 C7 -167.8(3) . . . . ?
C15 C10 N2 C7 13.5(4) . . . . ?
C11 C10 N2 C0AA 17.1(4) . . . . ?
C15 C10 N2 C0AA -161.5(3) . . . . ?
N4 C22 N3 C24 0.4(3) . . . . ?
N4 C22 N3 C19 178.5(2) . . . . ?
C23 C24 N3 C22 -0.2(3) . . . . ?
C23 C24 N3 C19 -178.3(2) . . . . ?
C18 C19 N3 C22 132.6(3) . . . . ?
C20 C19 N3 C22 -46.8(4) . . . . ?
C18 C19 N3 C24 -49.7(4) . . . . ?
C20 C19 N3 C24 130.9(3) . . . . ?
N3 C22 N4 C23 -0.4(3) . . . . ?
N3 C22 N4 Co1 -177.99(16) . . . 1_546 ?
C24 C23 N4 C22 0.3(3) . . . . ?
C24 C23 N4 Co1 177.82(17) . . . 1_546 ?
C2 C3 N9 C4 1.2(4) . . . . ?
C5 C4 N9 C3 -0.2(4) . . . . ?
C4 C4 N9 C3 178.9(3) 2_786 . . . ?
O1 C1 O2 Co1 -22.4(5) . . . . ?
C2 C1 O2 Co1 156.9(2) . . . . ?
C21 C16 O3 C13 3.8(4) . . . . ?
C17 C16 O3 C13 -176.4(3) . . . . ?
C12 C13 O3 C16 101.3(3) . . . . ?
C14 C13 O3 C16 -82.7(3) . . . . ?
C2 C3 C9' C4 1.2(4) . . . . ?
C5 C4 C9' C3 -0.2(4) . . . . ?
C4 C4 C9' C3 178.9(3) 2_786 . . . ?
