#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:45:24 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062462.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_7062462
loop_
_publ_author_name
'Geng, Jun'
'Sun, Jiaxin'
'Lin, Hongyan'
'Wang, Xiuli'
_publ_section_title
;
 Metal-regulated d10 coordination polymers constructed from
 bis(pyridyl)-bis(amide) ligands with different spacers as high-efficiency
 fluorescence sensors for identifying chlortetracycline and furaltadone
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9701
_journal_page_last               9707
_journal_paper_doi               10.1039/D3NJ01538F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C35 H23 N4 O8 Zn, H4 O2'
_chemical_formula_sum            'C35 H27 N4 O10 Zn'
_chemical_formula_weight         728.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-18
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.133(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0472(8)
_cell_length_b                   16.5358(13)
_cell_length_c                   10.2478(9)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.22
_cell_volume                     1553.7(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         2.178
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0534
_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)+(0.0473P)²+0.5547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2512
_reflns_number_total             3997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01538f2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7062462--7062464.cif.'
_cod_database_code               7062462
_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_max   0.847
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) O8(0.5) C22(0.5) H9A(0.5) H9B(0.5) H0AA(0.5) H0AB(0.5)
3.a Free rotating group:
 O9(H9A,H9B), O0AA(H0AA,H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C6(H6), C7(H7), C8(H8), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.58041(6) 0.250000 0.30347(6) 0.02940(17) Uani 1 2 d S T P . .
O1 O 0.4521(3) 0.250000 1.0962(3) 0.0366(8) Uani 1 2 d S T P . .
O2 O 0.4435(3) 0.250000 0.3960(3) 0.0395(8) Uani 1 2 d S T P . .
O3 O 0.6530(4) 0.250000 0.5873(4) 0.0441(9) Uani 1 2 d S T P . .
O4 O 0.6601(4) 0.250000 1.0708(4) 0.0421(9) Uani 1 2 d S T P . .
N1 N 0.6836(3) 0.36056(15) 0.3420(3) 0.0334(6) Uani 1 1 d . . . . .
O5 O 1.0124(3) 0.59396(15) 0.2852(3) 0.0612(9) Uani 1 1 d . . . . .
C1 C 0.4388(5) 0.250000 0.8617(5) 0.0279(10) Uani 1 2 d S T P . .
N2 N 0.9716(3) 0.45913(17) 0.2742(4) 0.0536(10) Uani 1 1 d . . . . .
H2 H 1.003380 0.413996 0.256467 0.064 Uiso 1 1 calc R U . . .
C2 C 0.5100(5) 0.250000 0.7702(5) 0.0269(10) Uani 1 2 d S T P . .
H2A H 0.611406 0.250000 0.809172 0.032 Uiso 1 2 calc R U P . .
C3 C 0.5247(5) 0.250000 1.0200(5) 0.0294(10) Uani 1 2 d S T P . .
C4 C 0.4346(5) 0.250000 0.6231(5) 0.0237(9) Uani 1 2 d S T P . .
C5 C 0.5183(5) 0.250000 0.5304(5) 0.0295(10) Uani 1 2 d S T P . .
C6 C 0.2884(5) 0.250000 0.8031(5) 0.0337(11) Uani 1 2 d S T P . .
H6 H 0.239215 0.250000 0.862812 0.040 Uiso 1 2 calc R U P . .
C7 C 0.2102(5) 0.250000 0.6568(5) 0.0352(11) Uani 1 2 d S T P . .
H7 H 0.108785 0.250000 0.618679 0.042 Uiso 1 2 calc R U P . .
C8 C 0.7951(4) 0.37682(19) 0.3069(4) 0.0361(8) Uani 1 1 d . . . . .
H8 H 0.833202 0.334662 0.272723 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2823(5) 0.250000 0.5654(5) 0.0292(10) Uani 1 2 d S T P . .
C10 C 0.8575(4) 0.4527(2) 0.3185(4) 0.0413(9) Uani 1 1 d . . . . .
C11 C 1.4497(4) 0.4745(2) 0.0013(4) 0.0448(10) Uani 1 1 d . . . . .
H11 H 1.443060 0.425003 -0.043906 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0396(4) 0.5264(2) 0.2552(4) 0.0464(10) Uani 1 1 d . . . . .
C13 C 1.1466(4) 0.5105(2) 0.1910(4) 0.0434(9) Uani 1 1 d . . . . .
C14 C 1.3478(4) 0.4884(2) 0.0683(4) 0.0407(9) Uani 1 1 d . . . . .
C15 C 0.6317(4) 0.4213(2) 0.3934(4) 0.0441(9) Uani 1 1 d . . . . .
H15 H 0.555290 0.411139 0.420253 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8016(4) 0.5153(2) 0.3705(5) 0.0529(11) Uani 1 1 d . . . . .
H16 H 0.839771 0.567300 0.379825 0.063 Uiso 1 1 calc R U . . .
C17 C 1.1479(4) 0.4404(2) 0.1193(5) 0.0545(11) Uani 1 1 d . . . . .
H17 H 1.080357 0.399960 0.110564 0.065 Uiso 1 1 calc R U . . .
C18 C 1.2469(4) 0.5705(2) 0.2011(5) 0.0524(11) Uani 1 1 d . . . . .
H18 H 1.248572 0.618338 0.249626 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6872(4) 0.4981(2) 0.4080(5) 0.0537(11) Uani 1 1 d . . . . .
H19 H 0.647621 0.539021 0.443478 0.064 Uiso 1 1 calc R U . . .
C20 C 1.3442(4) 0.5591(2) 0.1390(5) 0.0557(12) Uani 1 1 d . . . . .
H20 H 1.409381 0.600285 0.144819 0.067 Uiso 1 1 calc R U . . .
C21 C 1.2481(4) 0.4288(2) 0.0599(5) 0.0509(11) Uani 1 1 d . . . . .
H21 H 1.248185 0.380418 0.013810 0.061 Uiso 1 1 calc R U . . .
O7 O 0.1822(6) 0.3428(3) 0.3687(6) 0.0554(14) Uani 0.5 1 d . . P . .
O8 O 0.1118(6) 0.2148(4) 0.3314(6) 0.0525(15) Uani 0.5 1 d . . P . .
C22 C 0.1917(8) 0.2735(4) 0.4124(8) 0.0320(19) Uani 0.5 1 d . . P . .
O9 O -0.0653(4) 0.250000 0.0837(4) 0.0709(13) Uani 1 2 d GS T P . .
H9A H -0.050808 0.260173 0.009501 0.106 Uiso 0.5 1 d G U P . .
H9B H -0.144210 0.273686 0.073001 0.106 Uiso 0.5 1 d G U P . .
O0AA O -0.0189(5) 0.250000 -0.1538(5) 0.0610(11) Uani 1 2 d GS T P . .
H0AA H -0.035601 0.286598 -0.216777 0.091 Uiso 0.5 1 d G U P . .
H0AB H -0.039981 0.206068 -0.200949 0.091 Uiso 0.5 1 d G U P . .
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'
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 N1 105.13(9) 1_554 . ?
O1 Zn1 N1 105.13(9) 1_554 4_565 ?
O2 Zn1 O1 103.90(13) . 1_554 ?
O2 Zn1 N1 107.74(8) . 4_565 ?
O2 Zn1 N1 107.74(8) . . ?
N1 Zn1 N1 125.25(15) 4_565 . ?
C3 O1 Zn1 112.0(3) . 1_556 ?
C5 O2 Zn1 107.6(3) . . ?
C8 N1 Zn1 122.6(2) . . ?
C15 N1 Zn1 119.7(2) . . ?
C15 N1 C8 117.4(3) . . ?
C2 C1 C3 120.3(4) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 C3 121.1(4) . . ?
C10 N2 H2 115.3 . . ?
C12 N2 H2 115.3 . . ?
C12 N2 C10 129.4(3) . . ?
C1 C2 H2A 119.0 . . ?
C4 C2 C1 122.1(4) . . ?
C4 C2 H2A 119.0 . . ?
O1 C3 C1 116.5(4) . . ?
O4 C3 O1 123.3(4) . . ?
O4 C3 C1 120.2(4) . . ?
C2 C4 C5 119.3(4) . . ?
C2 C4 C9 118.6(4) . . ?
C9 C4 C5 122.1(4) . . ?
O2 C5 C4 116.7(4) . . ?
O3 C5 O2 124.1(4) . . ?
O3 C5 C4 119.3(4) . . ?
C1 C6 H6 119.7 . . ?
C7 C6 C1 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C9 120.5(4) . . ?
C9 C7 H7 119.8 . . ?
N1 C8 H8 118.0 . . ?
N1 C8 C10 124.0(3) . . ?
C10 C8 H8 118.0 . . ?
C4 C9 C7 119.6(4) . . ?
C4 C9 C22 122.1(4) . . ?
C4 C9 C22 122.1(4) . 4_565 ?
C7 C9 C22 116.1(4) . . ?
C7 C9 C22 116.1(4) . 4_565 ?
C22 C9 C22 29.9(5) 4_565 . ?
C8 C10 N2 116.2(3) . . ?
C16 C10 N2 125.7(3) . . ?
C16 C10 C8 118.0(3) . . ?
C11 C11 H11 116.7 3_865 . ?
C11 C11 C14 126.5(4) 3_865 . ?
C14 C11 H11 116.7 . . ?
O5 C12 N2 122.3(3) . . ?
O5 C12 C13 123.3(3) . . ?
N2 C12 C13 114.3(3) . . ?
C17 C13 C12 123.3(3) . . ?
C17 C13 C18 118.5(3) . . ?
C18 C13 C12 118.1(3) . . ?
C20 C14 C11 123.4(3) . . ?
C21 C14 C11 119.2(3) . . ?
C21 C14 C20 117.4(3) . . ?
N1 C15 H15 118.9 . . ?
N1 C15 C19 122.2(3) . . ?
C19 C15 H15 118.9 . . ?
C10 C16 H16 121.0 . . ?
C19 C16 C10 117.9(3) . . ?
C19 C16 H16 121.0 . . ?
C13 C17 H17 119.4 . . ?
C13 C17 C21 121.2(3) . . ?
C21 C17 H17 119.4 . . ?
C13 C18 H18 120.1 . . ?
C20 C18 C13 119.8(3) . . ?
C20 C18 H18 120.1 . . ?
C15 C19 C16 120.5(3) . . ?
C15 C19 H19 119.8 . . ?
C16 C19 H19 119.8 . . ?
C14 C20 H20 118.9 . . ?
C18 C20 C14 122.2(3) . . ?
C18 C20 H20 118.9 . . ?
C14 C21 C17 120.9(3) . . ?
C14 C21 H21 119.6 . . ?
C17 C21 H21 119.6 . . ?
O8 O7 C22 45.0(4) 4_565 . ?
O7 O8 O8 145.6(4) 4_565 4_565 ?
O7 O8 C22 105.5(5) 4_565 . ?
O8 O8 C22 42.4(4) 4_565 . ?
C22 O8 O7 71.3(7) 4_565 4_565 ?
C22 O8 O8 77.7(6) 4_565 4_565 ?
C22 O8 C22 35.3(6) 4_565 . ?
O7 C22 C9 123.3(7) . . ?
O7 C22 O8 121.7(8) . . ?
O8 C22 C9 159.6(8) 4_565 . ?
O8 C22 C9 114.7(5) . . ?
O8 C22 O7 63.7(6) 4_565 . ?
O8 C22 O8 59.9(8) 4_565 . ?
C22 C22 C9 75.0(2) 4_565 . ?
C22 C22 O7 159.9(5) 4_565 . ?
C22 C22 O8 42.4(4) 4_565 . ?
C22 C22 O8 102.3(6) 4_565 4_565 ?
H9A O9 H9A 22.9 . 4_565 ?
H9A O9 H9B 117.9 . 4_565 ?
H9A O9 H9B 106.6 . . ?
H9A O9 H9B 106.6 4_565 4_565 ?
H9B O9 H9A 117.9 . 4_565 ?
H9B O9 H9B 54.9 . 4_565 ?
H0AA O0AA H0AA 90.8 . 4_565 ?
H0AA O0AA H0AB 104.5 4_565 4_565 ?
H0AA O0AA H0AB 14.9 . 4_565 ?
H0AA O0AA H0AB 104.5 . . ?
H0AB O0AA H0AA 14.9 . 4_565 ?
H0AB O0AA H0AB 117.4 . 4_565 ?
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 1.984(3) 1_554 ?
Zn1 O2 1.964(3) . ?
Zn1 N1 2.059(3) 4_565 ?
Zn1 N1 2.059(3) . ?
O1 C3 1.268(5) . ?
O2 C5 1.271(5) . ?
O3 C5 1.235(5) . ?
O4 C3 1.243(5) . ?
N1 C8 1.336(4) . ?
N1 C15 1.336(4) . ?
O5 C12 1.219(4) . ?
C1 C2 1.393(6) . ?
C1 C3 1.493(6) . ?
C1 C6 1.380(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.399(4) . ?
N2 C12 1.361(4) . ?
C2 H2A 0.9300 . ?
C2 C4 1.382(6) . ?
C4 C5 1.505(5) . ?
C4 C9 1.397(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9300 . ?
C7 C9 1.399(6) . ?
C8 H8 0.9300 . ?
C8 C10 1.387(4) . ?
C9 C22 1.507(9) . ?
C9 C22 1.507(9) 4_565 ?
C10 C16 1.383(4) . ?
C11 C11 1.324(6) 3_865 ?
C11 H11 0.9300 . ?
C11 C14 1.465(4) . ?
C12 C13 1.495(5) . ?
C13 C17 1.375(5) . ?
C13 C18 1.389(4) . ?
C14 C20 1.384(5) . ?
C14 C21 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C19 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C19 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C21 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O7 O8 1.154(7) 4_565 ?
O7 C22 1.219(8) . ?
O8 O8 1.165(12) 4_565 ?
O8 C22 1.317(7) . ?
O8 C22 0.909(8) 4_565 ?
C22 C22 0.779(12) 4_565 ?
O9 H9A 0.8477 . ?
O9 H9A 0.85(5) 4_565 ?
O9 H9B 0.85(7) 4_565 ?
O9 H9B 0.8502 . ?
O0AA H0AA 0.8501 . ?
O0AA H0AA 0.85(16) 4_565 ?
O0AA H0AB 0.85(17) 4_565 ?
O0AA H0AB 0.8500 . ?
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 C3 O4 0.000(3) 1_556 . . . ?
Zn1 O1 C3 C1 180.000(2) 1_556 . . . ?
Zn1 O2 C5 O3 0.000(1) . . . . ?
Zn1 O2 C5 C4 180.000(1) . . . . ?
Zn1 N1 C8 C10 173.4(3) . . . . ?
Zn1 N1 C15 C19 -173.6(3) . . . . ?
N1 C8 C10 N2 -178.7(3) . . . . ?
N1 C8 C10 C16 0.5(6) . . . . ?
N1 C15 C19 C16 -0.6(7) . . . . ?
O5 C12 C13 C17 -160.4(4) . . . . ?
O5 C12 C13 C18 17.8(6) . . . . ?
C1 C2 C4 C5 180.000(2) . . . . ?
C1 C2 C4 C9 0.000(2) . . . . ?
C1 C6 C7 C9 0.000(3) . . . . ?
N2 C10 C16 C19 179.3(4) . . . . ?
N2 C12 C13 C17 18.1(6) . . . . ?
N2 C12 C13 C18 -163.8(4) . . . . ?
C2 C1 C3 O1 180.000(2) . . . . ?
C2 C1 C3 O4 0.000(3) . . . . ?
C2 C1 C6 C7 0.000(3) . . . . ?
C2 C4 C5 O2 180.000(2) . . . . ?
C2 C4 C5 O3 0.000(2) . . . . ?
C2 C4 C9 C7 0.000(2) . . . . ?
C2 C4 C9 C22 -162.3(3) . . . 4_565 ?
C2 C4 C9 C22 162.2(3) . . . . ?
C3 C1 C2 C4 180.000(2) . . . . ?
C3 C1 C6 C7 180.000(2) . . . . ?
C4 C9 C22 O7 -71.3(7) . . . . ?
C4 C9 C22 O8 -175(2) . . . 4_565 ?
C4 C9 C22 O8 115.0(5) . . . . ?
C4 C9 C22 C22 99.6(2) . . . 4_565 ?
C5 C4 C9 C7 180.000(2) . . . . ?
C5 C4 C9 C22 -17.8(3) . . . . ?
C5 C4 C9 C22 17.7(3) . . . 4_565 ?
C6 C1 C2 C4 0.000(3) . . . . ?
C6 C1 C3 O1 0.000(3) . . . . ?
C6 C1 C3 O4 180.000(2) . . . . ?
C6 C7 C9 C4 0.000(2) . . . . ?
C6 C7 C9 C22 -163.3(3) . . . . ?
C6 C7 C9 C22 163.3(3) . . . 4_565 ?
C7 C9 C22 O7 91.6(7) . . . . ?
C7 C9 C22 O8 -82.2(6) . . . . ?
C7 C9 C22 O8 -13(2) . . . 4_565 ?
C7 C9 C22 C22 -97.5(2) . . . 4_565 ?
C8 N1 C15 C19 1.2(6) . . . . ?
C8 C10 C16 C19 0.2(6) . . . . ?
C9 C4 C5 O2 0.000(2) . . . . ?
C9 C4 C5 O3 180.000(2) . . . . ?
C10 N2 C12 O5 4.9(7) . . . . ?
C10 N2 C12 C13 -173.5(4) . . . . ?
C10 C16 C19 C15 -0.2(7) . . . . ?
C11 C11 C14 C20 0.3(8) 3_865 . . . ?
C11 C11 C14 C21 179.3(5) 3_865 . . . ?
C11 C14 C20 C18 180.0(4) . . . . ?
C11 C14 C21 C17 -178.6(4) . . . . ?
C12 N2 C10 C8 170.3(4) . . . . ?
C12 N2 C10 C16 -8.9(7) . . . . ?
C12 C13 C17 C21 179.1(4) . . . . ?
C12 C13 C18 C20 -177.8(4) . . . . ?
C13 C17 C21 C14 -1.4(7) . . . . ?
C13 C18 C20 C14 -1.4(7) . . . . ?
C15 N1 C8 C10 -1.2(6) . . . . ?
C17 C13 C18 C20 0.4(7) . . . . ?
C18 C13 C17 C21 0.9(7) . . . . ?
C20 C14 C21 C17 0.5(6) . . . . ?
C21 C14 C20 C18 0.9(7) . . . . ?
O7 O8 C22 C9 -37.2(8) 4_565 . . . ?
O7 O8 C22 O7 148.9(8) 4_565 . . . ?
O7 O8 C22 O8 165.0(4) 4_565 . . 4_565 ?
O7 O8 C22 C22 -15.0(4) 4_565 . . 4_565 ?
O8 O7 C22 C9 -157.8(10) 4_565 . . . ?
O8 O7 C22 O8 15.5(4) 4_565 . . . ?
O8 O7 C22 C22 48.6(13) 4_565 . . 4_565 ?
O8 O8 C22 C9 157.8(9) 4_565 . . . ?
O8 O8 C22 O7 -16.1(4) 4_565 . . . ?
O8 O8 C22 C22 180.003(3) 4_565 . . 4_565 ?
C22 C9 C22 O7 -170.9(6) 4_565 . . . ?
C22 C9 C22 O8 15.3(6) 4_565 . . . ?
C22 C9 C22 O8 85(2) 4_565 . . 4_565 ?
C22 O8 C22 C9 -22.2(9) 4_565 . . . ?
C22 O8 C22 O7 163.9(4) 4_565 . . . ?
C22 O8 C22 O8 179.997(1) 4_565 . . 4_565 ?
