#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:15:22 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714745.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_7714745
loop_
_publ_author_name
'Orihashi, Kana'
'Yamauchi, Akio'
'Inoue, Miku'
'Parmar, Bhavesh'
'Fujiwara, Saiya'
'Kimizuka, Nobuo'
'Asada, Mizue'
'Nakamura, Toshikazu'
'Yanai, Nobuhiro'
_publ_section_title
;
 Radical qubits photo-generated in acene-based metal-organic frameworks.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              872
_journal_page_last               876
_journal_paper_doi               10.1039/d3dt03959e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C7.625 H4 N0.25 O Zn0.25'
_chemical_formula_sum            'C7.62 H4 N0.25 O Zn0.25'
_chemical_formula_weight         131.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0072(8)
_cell_length_b                   15.9706(8)
_cell_length_c                   18.2207(13)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9580
_cell_measurement_theta_min      2.4060
_cell_volume                     3203.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  55.00   0.50    0.32    --   43.71-128.00-147.00   50
  2  ω     69.00  95.00   0.50    1.28    --  107.00-136.00 -51.00   52
  3  ω     36.00  91.00   0.50    1.28    --  107.00 -94.00-120.00  110
  4  ω     34.00  92.00   0.50    1.28    --  107.00 -94.00-150.00  116
  5  ω     33.00  92.00   0.50    1.28    --  107.00 -94.00-180.00  118
  6  ω     45.00  70.00   0.50    1.28    --  107.00-128.00-147.00   50
  7  ω    -17.00  19.00   0.50    0.32    --   43.71 -38.00-180.00   72
  8  ω    111.00 136.00   0.50    1.28    --  107.00 128.00 -72.00   50
  9  ω    102.00 127.00   0.50    1.28    --  107.00 136.00  12.00   50
 10  ω    -31.00  20.00   0.50    0.32    --   43.71 -38.00-120.00  102
 11  ω     99.00 125.00   0.50    1.28    --  107.00  30.00-180.00   52
 12  ω     99.00 159.00   0.50    1.28    --  107.00  30.00 -90.00  120
 13  ω    104.00 135.00   0.50    1.28    --  107.00  15.00 -30.00   62
 14  ω    105.00 130.00   0.50    1.28    --  107.00  15.00  60.00   50
 15  ω    -17.00  32.00   0.50    0.32    --  -43.71  38.00-150.00   98
 16  ω    -80.00 -55.00   0.50    0.32    --  -43.71 133.00-165.00   50
 17  ω    -17.00  11.00   0.50    0.32    --  -43.71  38.00 -60.00   56
 18  ω    -88.00 -16.00   0.50    0.32    --  -43.71 128.00 -72.00  144
 19  ω    -72.00 -45.00   0.50    0.32    --  -43.71 136.00  12.00   54
 20  ω   -124.00 -97.00   0.50    1.28    -- -104.00 -15.00-180.00   54
 21  ω   -139.00-113.00   0.50    1.28    -- -104.00-128.00-147.00   52
 22  ω   -138.00 -87.00   0.50    1.28    -- -104.00-136.00 -51.00  102
 23  ω   -122.00 -96.00   0.50    1.28    -- -104.00 -15.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1319311000
_diffrn_orient_matrix_UB_12      0.0026154000
_diffrn_orient_matrix_UB_13      0.0280938000
_diffrn_orient_matrix_UB_21      -0.0469819000
_diffrn_orient_matrix_UB_22      0.0045254000
_diffrn_orient_matrix_UB_23      0.0795602000
_diffrn_orient_matrix_UB_31      0.0014019000
_diffrn_orient_matrix_UB_32      -0.0963107000
_diffrn_orient_matrix_UB_33      0.0046223000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15037
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.456
_diffrn_reflns_theta_min         2.425
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.545
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.984
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0858
_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)+(0.1887P)²+0.7301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3103
_reflns_number_total             3574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03959e2.cif
_cod_data_source_block           tcpb-mof_3_auto
_cod_depositor_comments
'Adding full bibliography for 7714745--7714746.cif.'
_cod_database_code               7714745
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.946
_shelx_estimated_absorpt_t_min   0.817
_reflns_odcompleteness_completeness 96.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C16-C15 \\sim C15-C10 \\sim C21-C19 \\sim C22-C21
 with sigma of 0.02
 C23-C12 \\sim C23-C19
 with sigma of 0.02
 N15-C16 \\sim N15-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C22, C21, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C15, C10, N15, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C3(0.5) H3(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C4(0.5) H4(0.5)
 C21(0.25) C9(0.5) H9(0.5) C8(0.5) H8(0.5) C19(0.25) C15(0.25) H15(0.25)
 C10(0.25) H10A(0.25) H10B(0.25) C12(0.125) N15(0.25) C16(0.25) C22(0.25)
6.a Ternary CH refined with riding coordinates:
 C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C1(H1), C2(H2), C4(H4), C9(H9), C8(H8)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.605
_oxdiff_exptl_absorpt_empirical_full_min 0.409
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'-x, -y, -z'
'x, y, -z'
'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
Zn9 Zn 0.500000 0.500000 0.57949(4) 0.0367(3) Uani 1 4 d S T P B .
O8 O 0.3748(4) 0.41120(19) 0.55922(14) 0.0964(12) Uani 1 1 d . . . . .
C11 C 0.500000 0.500000 0.6892(2) 0.0353(10) Uani 1 4 d S T P . .
C6 C 0.2700(3) 0.3026(2) 0.500000 0.0458(8) Uani 1 2 d S T P . .
C18 C 0.0647(4) 0.0765(2) 0.500000 0.0578(11) Uani 1 2 d S T P . .
C14 C 0.1250(5) 0.000000 0.500000 0.064(2) Uani 1 4 d S T P . .
H14 H 0.211317 0.000000 0.500000 0.076 Uiso 1 4 calc R U P . .
C7 C 0.3452(3) 0.3807(2) 0.500000 0.0451(8) Uani 1 2 d S T P A .
C23 C 0.500000 0.500000 0.9247(3) 0.075(2) Uani 1 4 d DS T P . .
C5 C 0.1353(4) 0.1551(2) 0.500000 0.0542(11) Uani 1 2 d S T P . .
C13 C 0.500000 0.500000 0.8391(3) 0.072(2) Uani 1 4 d S T P . .
C3 C 0.2846(6) 0.2467(4) 0.4454(4) 0.0576(16) Uani 0.5 1 d . . P A -2
H3 H 0.341621 0.257636 0.407455 0.069 Uiso 0.5 1 calc R U P A -2
C1 C 0.1888(6) 0.2851(4) 0.4425(4) 0.0536(14) Uani 0.5 1 d . . P A -1
H1 H 0.180810 0.322929 0.402546 0.064 Uiso 0.5 1 calc R U P A -1
C2 C 0.2168(7) 0.1728(4) 0.4440(4) 0.0599(16) Uani 0.5 1 d . . P A -2
H2 H 0.226428 0.134521 0.404516 0.072 Uiso 0.5 1 calc R U P A -2
C4 C 0.1204(6) 0.2124(4) 0.4446(4) 0.0549(14) Uani 0.5 1 d . . P A -1
H4 H 0.062360 0.201971 0.407139 0.066 Uiso 0.5 1 calc R U P A -1
C21 C 0.382(5) 0.643(4) 0.937(3) 0.25(3) Uani 0.25 1 d D . P . .
C9 C 0.5992(8) 0.5242(5) 0.7275(5) 0.085(3) Uani 0.5 1 d . U P B -1
H9 H 0.671535 0.538980 0.702249 0.101 Uiso 0.5 1 calc R U P B -1
C8 C 0.5959(10) 0.5273(6) 0.8001(5) 0.098(3) Uani 0.5 1 d . U P B -1
H8 H 0.663825 0.549725 0.825641 0.118 Uiso 0.5 1 calc R U P B -1
C19 C 0.4501(18) 0.5699(10) 0.9618(9) 0.061(5) Uani 0.25 1 d D . P . .
C15 C 0.694(4) 0.2363(19) 0.922(2) 0.22(2) Uani 0.25 1 d D . P B .
H15 H 0.690971 0.240431 0.867368 0.261 Uiso 0.25 1 calc R U P . .
C10 C 0.670(4) 0.155(2) 0.955(2) 0.23(2) Uani 0.25 1 d D . P . .
H10A H 0.732562 0.115456 0.937239 0.281 Uiso 0.25 1 calc R U P . .
H10B H 0.590253 0.135238 0.937238 0.281 Uiso 0.25 1 calc R U P . .
C12 C 0.500000 0.4216(13) 0.9604(18) 0.058(7) Uani 0.25 2 d DS T P . .
N15 N 0.5736(16) 0.3605(10) 0.9199(7) 0.072(4) Uani 0.25 1 d D . P B .
C16 C 0.611(2) 0.2871(10) 0.9631(8) 0.086(6) Uani 0.25 1 d D . P . .
C22 C 0.271(4) 0.676(5) 0.970(2) 0.30(3) Uani 0.25 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -1 0.1220
-1 0 12 0.0394
0 10 1 0.2019
1 0 -12 0.0374
-2 -10 0 0.1150
-7 0 -1 0.0448
2 10 0 0.1856
7 0 1 0.0616
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
O8 Zn9 Zn9 79.42(8) 2_665 5_666 ?
O8 Zn9 Zn9 79.42(8) . 5_666 ?
O8 Zn9 Zn9 79.42(8) 7_565 5_666 ?
O8 Zn9 Zn9 79.42(8) 8_655 5_666 ?
O8 Zn9 O8 86.5(3) . 8_655 ?
O8 Zn9 O8 158.83(15) . 2_665 ?
O8 Zn9 O8 89.7(2) 2_665 8_655 ?
O8 Zn9 O8 89.7(2) . 7_565 ?
O8 Zn9 O8 158.83(15) 8_655 7_565 ?
O8 Zn9 O8 86.5(3) 2_665 7_565 ?
C11 Zn9 Zn9 180.0 . 5_666 ?
C11 Zn9 O8 100.58(8) . 7_565 ?
C11 Zn9 O8 100.58(8) . 2_665 ?
C11 Zn9 O8 100.58(8) . . ?
C11 Zn9 O8 100.58(8) . 8_655 ?
C7 O8 Zn9 128.5(2) . . ?
C9 C11 Zn9 121.1(4) . . ?
C3 C6 C7 119.1(3) . . ?
C1 C6 C7 121.1(3) . . ?
C18 C18 C5 121.8(2) 3_556 . ?
C14 C18 C18 118.5(3) . 3_556 ?
C14 C18 C5 119.8(4) . . ?
C18 C14 C18 123.0(5) 7 . ?
C18 C14 H14 118.5 7 . ?
C18 C14 H14 118.5 . . ?
O8 C7 O8 123.0(4) 6_556 . ?
O8 C7 C6 118.51(19) 6_556 . ?
O8 C7 C6 118.51(19) . . ?
C19 C23 C13 118.5(8) 7_565 . ?
C19 C23 C13 118.5(8) 8_655 . ?
C19 C23 C13 118.5(8) . . ?
C19 C23 C13 118.5(8) 2_665 . ?
C19 C23 C19 104.1(13) 8_655 2_665 ?
C19 C23 C19 123.0(16) 8_655 7_565 ?
C19 C23 C19 45.6(16) 7_565 2_665 ?
C19 C23 C19 45.6(16) 8_655 . ?
C19 C23 C19 123.0(16) 2_665 . ?
C19 C23 C19 104.1(13) 7_565 . ?
C12 C23 C13 117.4(14) . . ?
C12 C23 C13 117.4(14) 2_665 . ?
C12 C23 C19 23.1(7) . 7_565 ?
C12 C23 C19 23.1(7) . 2_665 ?
C12 C23 C19 118.7(11) . 8_655 ?
C12 C23 C19 118.7(11) 2_665 7_565 ?
C12 C23 C19 118.7(11) 2_665 2_665 ?
C12 C23 C19 118.7(11) . . ?
C12 C23 C19 23.1(7) 2_665 8_655 ?
C12 C23 C19 23.1(7) 2_665 . ?
C12 C23 C12 125(3) . 2_665 ?
C2 C5 C18 120.9(3) . . ?
C4 C5 C18 120.3(3) . . ?
C8 C13 C23 121.9(4) . . ?
C6 C3 H3 119.7 . . ?
C6 C3 C2 120.7(6) . . ?
C2 C3 H3 119.7 . . ?
C6 C1 H1 120.3 . . ?
C4 C1 C6 119.5(6) . . ?
C4 C1 H1 120.3 . . ?
C5 C2 C3 120.2(5) . . ?
C5 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C5 C4 C1 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C1 C4 H4 119.5 . . ?
C19 C21 C12 18.4(10) . 2_665 ?
N15 C21 C19 70(3) 2_665 . ?
N15 C21 C12 56(3) 2_665 2_665 ?
N15 C21 C16 104(10) 2_665 2_665 ?
N15 C21 C22 163(7) 2_665 . ?
C16 C21 C19 126(5) 2_665 . ?
C16 C21 C12 114(5) 2_665 2_665 ?
C16 C21 C22 65(4) 2_665 . ?
C22 C21 C19 127(4) . . ?
C22 C21 C12 139(3) . 2_665 ?
C11 C9 H9 119.8 . . ?
C8 C9 C11 120.3(8) . . ?
C8 C9 H9 119.8 . . ?
C13 C8 H8 118.8 . . ?
C9 C8 C13 122.4(9) . . ?
C9 C8 H8 118.8 . . ?
C23 C19 C21 133(3) . . ?
C23 C19 C19 97.7(12) . 3_657 ?
C23 C19 C12 112.0(18) . 5_667 ?
C23 C19 N15 89.6(9) . 7_565 ?
C21 C19 C19 124(3) . 3_657 ?
C21 C19 C12 113(3) . 5_667 ?
C21 C19 N15 77(2) . 7_565 ?
C19 C19 C23 67.2(8) 8_655 . ?
C19 C19 C23 118.5(8) 6_557 . ?
C19 C19 C21 121(3) 8_655 . ?
C19 C19 C21 108(2) 6_557 . ?
C19 C19 C19 38.2(9) 6_557 3_657 ?
C19 C19 C19 51.8(9) 8_655 3_657 ?
C19 C19 C19 90.004(10) 8_655 6_557 ?
C19 C19 C12 21.7(8) 6_557 5_667 ?
C19 C19 C12 68.9(9) 8_655 5_667 ?
C19 C19 N15 113.5(6) 6_557 7_565 ?
C19 C19 N15 82.7(11) 3_657 7_565 ?
C19 C19 N15 44.8(9) 8_655 7_565 ?
C19 C19 N15 101.0(11) 8_655 2_665 ?
C12 C19 C23 78(2) 2_665 . ?
C12 C19 C21 107(4) 2_665 . ?
C12 C19 C19 93(5) 2_665 6_557 ?
C12 C19 C19 14(3) 2_665 8_655 ?
C12 C19 C19 17.8(9) 5_667 3_657 ?
C12 C19 C19 56(5) 2_665 3_657 ?
C12 C19 C12 71(5) 2_665 5_667 ?
C12 C19 N15 88(4) 2_665 2_665 ?
C12 C19 N15 93.6(11) 5_667 7_565 ?
C12 C19 N15 32(4) 2_665 7_565 ?
N15 C19 C23 116.6(10) 2_665 . ?
N15 C19 C21 23.8(17) 2_665 . ?
N15 C19 C19 123.7(7) 2_665 6_557 ?
N15 C19 C19 123.6(11) 2_665 3_657 ?
N15 C19 C12 120.8(13) 2_665 5_667 ?
N15 C19 N15 56.2(14) 2_665 7_565 ?
C10 C15 H15 117.5 . . ?
C10 C15 C22 125(4) . 2_665 ?
C16 C15 H15 117.5 . . ?
C16 C15 C10 100(3) . . ?
C16 C15 C22 54.1(19) . 2_665 ?
C22 C15 H15 117.5 2_665 . ?
C15 C10 C10 114(2) . 6_557 ?
C15 C10 H10A 108.7 . . ?
C15 C10 H10B 108.7 . . ?
C10 C10 H10A 108.7 6_557 . ?
C10 C10 H10B 108.7 6_557 . ?
H10A C10 H10B 107.6 . . ?
C23 C12 C21 115(3) . 2_665 ?
C23 C12 C21 115(3) . 7_565 ?
C23 C12 C19 110(2) . 4_567 ?
C23 C12 C19 110(2) . 5_667 ?
C23 C12 C12 117.4(14) . 6_557 ?
C23 C12 N15 111(2) . 8_655 ?
C23 C12 N15 111(2) . . ?
C21 C12 C21 99(5) 7_565 2_665 ?
C19 C12 C23 79(2) 7_565 . ?
C19 C12 C23 79(2) 2_665 . ?
C19 C12 C21 124(2) 5_667 7_565 ?
C19 C12 C21 54(3) 2_665 2_665 ?
C19 C12 C21 153(6) 7_565 2_665 ?
C19 C12 C21 90.4(15) 4_567 7_565 ?
C19 C12 C21 153(6) 2_665 7_565 ?
C19 C12 C21 124(2) 4_567 2_665 ?
C19 C12 C21 54(3) 7_565 7_565 ?
C19 C12 C21 90.4(15) 5_667 2_665 ?
C19 C12 C19 42.1(17) 5_667 4_567 ?
C19 C12 C19 107(6) 2_665 4_567 ?
C19 C12 C19 66(4) 7_565 4_567 ?
C19 C12 C19 66(4) 2_665 5_667 ?
C19 C12 C19 107(6) 7_565 5_667 ?
C19 C12 C19 152(7) 2_665 7_565 ?
C19 C12 C12 87(5) 2_665 6_557 ?
C19 C12 C12 87(5) 7_565 6_557 ?
C19 C12 N15 69(4) 2_665 . ?
C19 C12 N15 136(6) 2_665 8_655 ?
C19 C12 N15 136(6) 7_565 . ?
C19 C12 N15 69(4) 7_565 8_655 ?
C12 C12 C21 104.1(18) 6_557 2_665 ?
C12 C12 C21 104.1(18) 6_557 7_565 ?
C12 C12 C19 21.7(8) 6_557 4_567 ?
C12 C12 C19 21.7(8) 6_557 5_667 ?
C12 C12 N15 120.2(12) 6_557 . ?
C12 C12 N15 120.2(12) 6_557 8_655 ?
N15 C12 C21 19.4(14) 8_655 7_565 ?
N15 C12 C21 84(3) 8_655 2_665 ?
N15 C12 C21 84(3) . 7_565 ?
N15 C12 C21 19.4(14) . 2_665 ?
N15 C12 C19 109.1(9) 8_655 4_567 ?
N15 C12 C19 136.4(14) . 4_567 ?
N15 C12 C19 109.1(9) . 5_667 ?
N15 C12 C19 136.4(14) 8_655 5_667 ?
N15 C12 N15 67.0(19) . 8_655 ?
C21 N15 C19 116(4) 2_665 7_565 ?
C21 N15 C19 87(4) 2_665 2_665 ?
C21 N15 C12 105(4) 2_665 . ?
C21 N15 N15 147(7) 2_665 8_655 ?
C21 N15 C16 53(8) 2_665 . ?
C19 N15 C19 34.3(14) 2_665 7_565 ?
C19 N15 C12 22.7(8) 2_665 . ?
C19 N15 N15 79.0(11) 2_665 8_655 ?
C19 N15 C16 113.7(11) 2_665 . ?
C12 N15 C19 11.9(14) . 7_565 ?
C12 N15 N15 56.5(10) . 8_655 ?
C12 N15 C16 114.5(14) . . ?
N15 N15 C19 44.8(8) 8_655 7_565 ?
C16 N15 C19 116.6(12) . 7_565 ?
C16 N15 N15 106.1(12) . 8_655 ?
C21 C16 C15 106(3) 2_665 . ?
C21 C16 N15 23(2) 2_665 . ?
C21 C16 C16 112.7(19) 2_665 6_557 ?
C21 C16 C22 85(3) 2_665 5_667 ?
C21 C16 C22 66(3) 2_665 2_665 ?
C15 C16 N15 110.5(19) . . ?
C15 C16 C22 94(3) . 5_667 ?
C15 C16 C22 72(3) . 2_665 ?
N15 C16 C22 107(2) . 5_667 ?
C16 C16 C15 121.4(18) 6_557 . ?
C16 C16 N15 122.3(8) 6_557 . ?
C16 C16 C22 49.6(16) 6_557 5_667 ?
C16 C16 C22 85.2(18) 6_557 2_665 ?
C22 C16 N15 88(3) 2_665 . ?
C22 C16 C22 36(3) 2_665 5_667 ?
C21 C22 C15 84(3) . 2_665 ?
C21 C22 C16 78(4) . 5_667 ?
C15 C22 C16 85(4) 2_665 5_667 ?
C16 C22 C21 49(3) 2_665 . ?
C16 C22 C15 54(3) 2_665 2_665 ?
C16 C22 C16 45(2) 2_665 5_667 ?
C22 C22 C21 114(3) 6_557 . ?
C22 C22 C15 121(2) 6_557 2_665 ?
C22 C22 C16 49.6(16) 6_557 5_667 ?
C22 C22 C16 94.8(18) 6_557 2_665 ?
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
Zn9 Zn9 2.8969(13) 5_666 ?
Zn9 O8 2.012(2) 7_565 ?
Zn9 O8 2.012(2) . ?
Zn9 O8 2.012(2) 8_655 ?
Zn9 O8 2.012(2) 2_665 ?
Zn9 C11 1.999(4) . ?
O8 C7 1.228(3) . ?
C11 C9 1.352(9) . ?
C6 C7 1.497(5) . ?
C6 C3 1.346(7) . ?
C6 C1 1.405(7) . ?
C18 C18 1.425(8) 3_556 ?
C18 C14 1.391(5) . ?
C18 C5 1.476(5) . ?
C14 H14 0.9500 . ?
C23 C13 1.560(6) . ?
C23 C19 1.415(13) . ?
C23 C19 1.415(13) 8_655 ?
C23 C19 1.415(13) 2_665 ?
C23 C19 1.415(13) 7_565 ?
C23 C12 1.410(17) . ?
C23 C12 1.410(17) 2_665 ?
C5 C2 1.388(7) . ?
C5 C4 1.372(7) . ?
C13 C8 1.345(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(8) . ?
C1 H1 0.9500 . ?
C1 C4 1.385(9) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C21 C19 1.46(2) . ?
C21 C12 1.72(3) 2_665 ?
C21 N15 0.59(4) 2_665 ?
C21 C16 1.21(7) 2_665 ?
C21 C22 1.45(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.325(13) . ?
C8 H8 0.9500 . ?
C19 C19 1.77(4) 3_657 ?
C19 C19 1.10(4) 8_655 ?
C19 C19 1.39(3) 6_557 ?
C19 C12 1.53(2) 5_667 ?
C19 C12 0.566(18) 2_665 ?
C19 N15 1.37(3) 2_665 ?
C19 N15 1.91(2) 7_565 ?
C15 H15 1.0000 . ?
C15 C10 1.44(2) . ?
C15 C16 1.43(2) . ?
C15 C22 1.70(7) 2_665 ?
C10 C10 1.65(8) 6_557 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C12 1.44(7) 6_557 ?
C12 N15 1.47(2) . ?
C12 N15 1.47(2) 8_655 ?
N15 N15 1.62(4) 8_655 ?
N15 C16 1.469(19) . ?
C16 C16 1.35(3) 6_557 ?
C16 C22 1.44(7) 2_665 ?
C16 C22 1.89(6) 5_667 ?
C22 C22 1.11(8) 6_557 ?
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
Zn9 O8 C7 O8 -13.0(8) . . . 6_556 ?
Zn9 O8 C7 C6 166.6(3) . . . . ?
Zn9 C11 C9 C8 177.0(7) . . . . ?
C11 C9 C8 C13 6.1(14) . . . . ?
C6 C3 C2 C5 -1.6(11) . . . . ?
C6 C1 C4 C5 -3.3(10) . . . . ?
C18 C18 C14 C18 0.0 3_556 . . 7 ?
C18 C18 C5 C2 -121.0(5) 3_556 . . . ?
C18 C18 C5 C4 -58.4(4) 3_556 . . . ?
C18 C5 C2 C3 -178.8(5) . . . . ?
C18 C5 C4 C1 -177.9(5) . . . . ?
C14 C18 C5 C2 59.0(5) . . . . ?
C14 C18 C5 C4 121.6(4) . . . . ?
C7 C6 C3 C2 179.5(6) . . . . ?
C7 C6 C1 C4 -179.7(5) . . . . ?
C23 C13 C8 C9 176.9(7) . . . . ?
C23 C12 N15 C21 106(9) . . . 2_665 ?
C23 C12 N15 C19 -96(6) . . . 7_565 ?
C23 C12 N15 C19 69(2) . . . 2_665 ?
C23 C12 N15 N15 -104.7(19) . . . 8_655 ?
C23 C12 N15 C16 161.6(16) . . . . ?
C5 C18 C14 C18 180.0 . . . 7 ?
C13 C23 C19 C21 9(4) . . . . ?
C13 C23 C19 C19 179.998(9) . . . 6_557 ?
C13 C23 C19 C19 -145.9(6) . . . 3_657 ?
C13 C23 C19 C19 -103.2(5) . . . 8_655 ?
C13 C23 C19 C12 -157.0(7) . . . 5_667 ?
C13 C23 C19 C12 -94(5) . . . 2_665 ?
C13 C23 C19 N15 -12.0(19) . . . 2_665 ?
C13 C23 C19 N15 -63.3(10) . . . 7_565 ?
C13 C23 C12 C21 -57(3) . . . 7_565 ?
C13 C23 C12 C21 57(3) . . . 2_665 ?
C13 C23 C12 C19 -99(5) . . . 7_565 ?
C13 C23 C12 C19 157.5(11) . . . 5_667 ?
C13 C23 C12 C19 99(5) . . . 2_665 ?
C13 C23 C12 C19 -157.5(11) . . . 4_567 ?
C13 C23 C12 C12 180.000(6) . . . 6_557 ?
C13 C23 C12 N15 -36.3(14) . . . 8_655 ?
C13 C23 C12 N15 36.3(14) . . . . ?
C3 C6 C7 O8 -147.6(5) . . . . ?
C3 C6 C7 O8 32.1(6) . . . 6_556 ?
C1 C6 C7 O8 -29.6(6) . . . 6_556 ?
C1 C6 C7 O8 150.7(5) . . . . ?
C21 C12 N15 C21 -140(11) 7_565 . . 2_665 ?
C21 C12 N15 C19 -177(4) 7_565 . . 2_665 ?
C21 C12 N15 C19 19(5) 7_565 . . 7_565 ?
C21 C12 N15 C19 -37(9) 2_665 . . 2_665 ?
C21 C12 N15 C19 158(9) 2_665 . . 7_565 ?
C21 C12 N15 N15 149(8) 2_665 . . 8_655 ?
C21 C12 N15 N15 10(2) 7_565 . . 8_655 ?
C21 C12 N15 C16 56(8) 2_665 . . . ?
C21 C12 N15 C16 -84(3) 7_565 . . . ?
C21 N15 C16 C15 -82(7) 2_665 . . . ?
C21 N15 C16 C16 71(6) 2_665 . . 6_557 ?
C21 N15 C16 C22 19(6) 2_665 . . 5_667 ?
C21 N15 C16 C22 -12(6) 2_665 . . 2_665 ?
C19 C23 C13 C8 -138.7(10) 7_565 . . . ?
C19 C23 C13 C8 93.7(9) . . . . ?
C19 C23 C13 C8 41.3(10) 8_655 . . . ?
C19 C23 C13 C8 -86.3(9) 2_665 . . . ?
C19 C23 C19 C21 112(4) 8_655 . . . ?
C19 C23 C19 C21 -171(4) 2_665 . . . ?
C19 C23 C19 C21 -125(4) 7_565 . . . ?
C19 C23 C19 C19 -42.7(10) 8_655 . . 3_657 ?
C19 C23 C19 C19 -76.8(5) 8_655 . . 6_557 ?
C19 C23 C19 C19 76.8(5) 2_665 . . 8_655 ?
C19 C23 C19 C19 122.7(13) 7_565 . . 8_655 ?
C19 C23 C19 C19 -0.004(11) 2_665 . . 6_557 ?
C19 C23 C19 C19 34.1(6) 2_665 . . 3_657 ?
C19 C23 C19 C19 79.9(16) 7_565 . . 3_657 ?
C19 C23 C19 C19 45.9(14) 7_565 . . 6_557 ?
C19 C23 C19 C12 23.0(7) 2_665 . . 5_667 ?
C19 C23 C19 C12 132(4) 7_565 . . 2_665 ?
C19 C23 C19 C12 10(5) 8_655 . . 2_665 ?
C19 C23 C19 C12 68.8(18) 7_565 . . 5_667 ?
C19 C23 C19 C12 86(5) 2_665 . . 2_665 ?
C19 C23 C19 C12 -53.8(11) 8_655 . . 5_667 ?
C19 C23 C19 N15 -146.2(11) 7_565 . . 2_665 ?
C19 C23 C19 N15 39.9(10) 8_655 . . 7_565 ?
C19 C23 C19 N15 168.0(19) 2_665 . . 2_665 ?
C19 C23 C19 N15 162.6(7) 7_565 . . 7_565 ?
C19 C23 C19 N15 91.2(17) 8_655 . . 2_665 ?
C19 C23 C19 N15 116.7(10) 2_665 . . 7_565 ?
C19 C23 C12 C21 97(3) . . . 7_565 ?
C19 C23 C12 C21 -149(3) . . . 2_665 ?
C19 C23 C12 C21 42(3) 7_565 . . 7_565 ?
C19 C23 C12 C21 -97(3) 8_655 . . 2_665 ?
C19 C23 C12 C21 149(3) 8_655 . . 7_565 ?
C19 C23 C12 C21 156(7) 7_565 . . 2_665 ?
C19 C23 C12 C21 -42(3) 2_665 . . 2_665 ?
C19 C23 C12 C21 -156(7) 2_665 . . 7_565 ?
C19 C23 C12 C19 107(5) 8_655 . . 7_565 ?
C19 C23 C12 C19 104(6) 2_665 . . 4_567 ?
C19 C23 C12 C19 48.8(18) 8_655 . . 4_567 ?
C19 C23 C12 C19 -162(10) 7_565 . . 2_665 ?
C19 C23 C12 C19 55(5) . . . 7_565 ?
C19 C23 C12 C19 -107(5) . . . 2_665 ?
C19 C23 C12 C19 -59(4) 7_565 . . 4_567 ?
C19 C23 C12 C19 59(4) 2_665 . . 5_667 ?
C19 C23 C12 C19 -3.7(9) . . . 4_567 ?
C19 C23 C12 C19 -48.8(18) . . . 5_667 ?
C19 C23 C12 C19 -55(5) 8_655 . . 2_665 ?
C19 C23 C12 C19 162(10) 2_665 . . 7_565 ?
C19 C23 C12 C19 -104(6) 7_565 . . 5_667 ?
C19 C23 C12 C19 3.7(9) 8_655 . . 5_667 ?
C19 C23 C12 C12 -81(5) 7_565 . . 6_557 ?
C19 C23 C12 C12 26.2(8) 8_655 . . 6_557 ?
C19 C23 C12 C12 -26.2(8) . . . 6_557 ?
C19 C23 C12 C12 81(5) 2_665 . . 6_557 ?
C19 C23 C12 N15 -117.5(15) 8_655 . . . ?
C19 C23 C12 N15 170.0(17) 8_655 . . 8_655 ?
C19 C23 C12 N15 -135(6) 2_665 . . 8_655 ?
C19 C23 C12 N15 135(6) 7_565 . . . ?
C19 C23 C12 N15 63(4) 7_565 . . 8_655 ?
C19 C23 C12 N15 -63(4) 2_665 . . . ?
C19 C23 C12 N15 117.5(15) . . . 8_655 ?
C19 C23 C12 N15 -170.0(17) . . . . ?
C19 C21 C22 C15 163(7) . . . 2_665 ?
C19 C21 C22 C16 117(8) . . . 2_665 ?
C19 C21 C22 C16 77(7) . . . 5_667 ?
C19 C21 C22 C22 42(8) . . . 6_557 ?
C19 C12 N15 C21 -158(9) 7_565 . . 2_665 ?
C19 C12 N15 C21 -16(9) 5_667 . . 2_665 ?
C19 C12 N15 C21 -55(9) 4_567 . . 2_665 ?
C19 C12 N15 C21 37(9) 2_665 . . 2_665 ?
C19 C12 N15 C19 -93(5) 4_567 . . 2_665 ?
C19 C12 N15 C19 164(8) 7_565 . . 2_665 ?
C19 C12 N15 C19 -164(8) 2_665 . . 7_565 ?
C19 C12 N15 C19 103(4) 4_567 . . 7_565 ?
C19 C12 N15 C19 -53(3) 5_667 . . 2_665 ?
C19 C12 N15 C19 142(5) 5_667 . . 7_565 ?
C19 C12 N15 N15 -9(4) 7_565 . . 8_655 ?
C19 C12 N15 N15 -173(4) 2_665 . . 8_655 ?
C19 C12 N15 N15 94.1(19) 4_567 . . 8_655 ?
C19 C12 N15 N15 133.3(14) 5_667 . . 8_655 ?
C19 C12 N15 C16 0(3) 4_567 . . . ?
C19 C12 N15 C16 39.7(19) 5_667 . . . ?
C19 C12 N15 C16 -103(5) 7_565 . . . ?
C19 C12 N15 C16 93(3) 2_665 . . . ?
C19 N15 C16 C21 -66(5) 2_665 . . 2_665 ?
C19 N15 C16 C21 -104(6) 7_565 . . 2_665 ?
C19 N15 C16 C15 174(3) 7_565 . . . ?
C19 N15 C16 C15 -148(3) 2_665 . . . ?
C19 N15 C16 C16 5(2) 2_665 . . 6_557 ?
C19 N15 C16 C16 -32.5(18) 7_565 . . 6_557 ?
C19 N15 C16 C22 -78(2) 2_665 . . 2_665 ?
C19 N15 C16 C22 -47(2) 2_665 . . 5_667 ?
C19 N15 C16 C22 -85(2) 7_565 . . 5_667 ?
C19 N15 C16 C22 -116(2) 7_565 . . 2_665 ?
C10 C15 C16 C21 -177(4) . . . 2_665 ?
C10 C15 C16 N15 -153(3) . . . . ?
C10 C15 C16 C16 53(4) . . . 6_557 ?
C10 C15 C16 C22 97(4) . . . 5_667 ?
C10 C15 C16 C22 126(4) . . . 2_665 ?
C12 C23 C13 C8 67.5(5) 2_665 . . . ?
C12 C23 C13 C8 -112.5(5) . . . . ?
C12 C23 C19 C21 -145(4) . . . . ?
C12 C23 C19 C21 102(6) 2_665 . . . ?
C12 C23 C19 C19 103.3(6) . . . 8_655 ?
C12 C23 C19 C19 -10(5) 2_665 . . 8_655 ?
C12 C23 C19 C19 -52(5) 2_665 . . 3_657 ?
C12 C23 C19 C19 26.5(8) . . . 6_557 ?
C12 C23 C19 C19 -86(5) 2_665 . . 6_557 ?
C12 C23 C19 C19 60.6(13) . . . 3_657 ?
C12 C23 C19 C12 49.5(14) . . . 5_667 ?
C12 C23 C19 C12 113(6) . . . 2_665 ?
C12 C23 C19 C12 -63(5) 2_665 . . 5_667 ?
C12 C23 C19 N15 143.2(10) . . . 7_565 ?
C12 C23 C19 N15 -165.5(16) . . . 2_665 ?
C12 C23 C19 N15 82(5) 2_665 . . 2_665 ?
C12 C23 C19 N15 30(5) 2_665 . . 7_565 ?
C12 C23 C12 C21 -123(3) 2_665 . . 2_665 ?
C12 C23 C12 C21 123(3) 2_665 . . 7_565 ?
C12 C23 C12 C19 -22.5(11) 2_665 . . 5_667 ?
C12 C23 C12 C19 81(5) 2_665 . . 7_565 ?
C12 C23 C12 C19 -81(5) 2_665 . . 2_665 ?
C12 C23 C12 C19 22.5(12) 2_665 . . 4_567 ?
C12 C23 C12 C12 0.000(15) 2_665 . . 6_557 ?
C12 C23 C12 N15 143.7(14) 2_665 . . 8_655 ?
C12 C23 C12 N15 -143.7(14) 2_665 . . . ?
C12 C21 C19 C23 -90(4) 2_665 . . . ?
C12 C21 C19 C19 98(5) 2_665 . . 6_557 ?
C12 C21 C19 C19 60(5) 2_665 . . 3_657 ?
C12 C21 C19 C19 -3(4) 2_665 . . 8_655 ?
C12 C21 C19 C12 76(5) 2_665 . . 5_667 ?
C12 C21 C19 N15 -12(4) 2_665 . . 7_565 ?
C12 C21 C19 N15 -38(10) 2_665 . . 2_665 ?
C12 C21 C22 C15 144(9) 2_665 . . 2_665 ?
C12 C21 C22 C16 58(9) 2_665 . . 5_667 ?
C12 C21 C22 C16 98(10) 2_665 . . 2_665 ?
C12 C21 C22 C22 23(10) 2_665 . . 6_557 ?
C12 C12 N15 C21 -37(9) 6_557 . . 2_665 ?
C12 C12 N15 C19 122(5) 6_557 . . 7_565 ?
C12 C12 N15 C19 -74(3) 6_557 . . 2_665 ?
C12 C12 N15 N15 112.6(10) 6_557 . . 8_655 ?
C12 C12 N15 C16 19.0(19) 6_557 . . . ?
C12 N15 C16 C21 -91(6) . . . 2_665 ?
C12 N15 C16 C15 -173(3) . . . . ?
C12 N15 C16 C16 -19(2) . . . 6_557 ?
C12 N15 C16 C22 -103(2) . . . 2_665 ?
C12 N15 C16 C22 -72(2) . . . 5_667 ?
N15 C21 C19 C23 -52(10) 2_665 . . . ?
N15 C21 C19 C19 136(7) 2_665 . . 6_557 ?
N15 C21 C19 C19 35(9) 2_665 . . 8_655 ?
N15 C21 C19 C19 97(7) 2_665 . . 3_657 ?
N15 C21 C19 C12 114(7) 2_665 . . 5_667 ?
N15 C21 C19 C12 38(10) 2_665 . . 2_665 ?
N15 C21 C19 N15 25(7) 2_665 . . 7_565 ?
N15 C21 C22 C15 -5(39) 2_665 . . 2_665 ?
N15 C21 C22 C16 -51(38) 2_665 . . 2_665 ?
N15 C21 C22 C16 -91(39) 2_665 . . 5_667 ?
N15 C21 C22 C22 -126(37) 2_665 . . 6_557 ?
N15 C12 N15 C21 -149(8) 8_655 . . 2_665 ?
N15 C12 N15 C19 173(4) 8_655 . . 2_665 ?
N15 C12 N15 C19 9(4) 8_655 . . 7_565 ?
N15 C12 N15 C16 -93.6(17) 8_655 . . . ?
N15 N15 C16 C21 -151(6) 8_655 . . 2_665 ?
N15 N15 C16 C15 127(3) 8_655 . . . ?
N15 N15 C16 C16 -79.5(8) 8_655 . . 6_557 ?
N15 N15 C16 C22 -131.7(15) 8_655 . . 5_667 ?
N15 N15 C16 C22 -162.6(17) 8_655 . . 2_665 ?
C16 C21 C19 C23 -145(3) 2_665 . . . ?
C16 C21 C19 C19 -58(4) 2_665 . . 8_655 ?
C16 C21 C19 C19 5(5) 2_665 . . 3_657 ?
C16 C21 C19 C19 43(5) 2_665 . . 6_557 ?
C16 C21 C19 C12 -55(5) 2_665 . . 2_665 ?
C16 C21 C19 C12 21(5) 2_665 . . 5_667 ?
C16 C21 C19 N15 -68(4) 2_665 . . 7_565 ?
C16 C21 C19 N15 -93(10) 2_665 . . 2_665 ?
C16 C21 C22 C15 46(3) 2_665 . . 2_665 ?
C16 C21 C22 C16 -40.0(19) 2_665 . . 5_667 ?
C16 C21 C22 C22 -75(2) 2_665 . . 6_557 ?
C16 C15 C10 C10 -49(4) . . . 6_557 ?
C22 C21 C19 C23 132(6) . . . . ?
C22 C21 C19 C19 -40(8) . . . 6_557 ?
C22 C21 C19 C19 -141(6) . . . 8_655 ?
C22 C21 C19 C19 -79(8) . . . 3_657 ?
C22 C21 C19 C12 -138(7) . . . 2_665 ?
C22 C21 C19 C12 -62(8) . . . 5_667 ?
C22 C21 C19 N15 -176(14) . . . 2_665 ?
C22 C21 C19 N15 -151(8) . . . 7_565 ?
C22 C15 C10 C10 4(4) 2_665 . . 6_557 ?
C22 C15 C16 C21 57(3) 2_665 . . 2_665 ?
C22 C15 C16 N15 81(3) 2_665 . . . ?
C22 C15 C16 C16 -73(3) 2_665 . . 6_557 ?
C22 C15 C16 C22 -29(2) 2_665 . . 5_667 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1333 -10.3563 -0.5262 -0.0243 -0.0950 0.9952
-0.7411 -0.3368 11.7608 0.2317 0.9690 0.0858
-0.1636 10.3285 1.0094 0.0338 0.1347 -0.9903
0.7460 -0.1295 -11.7661 -0.2325 -0.9717 -0.0409
-1.6059 -10.0987 0.2983 -0.2299 0.0535 0.9717
-7.0949 0.3610 -1.2878 -0.9713 0.2325 -0.0507
1.8487 10.0119 -0.2499 0.2631 -0.0614 -0.9628
7.0977 -0.2435 1.2815 0.9718 -0.2326 0.0393
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.401 0.423 -0.287 1910.4 460.3 '12 Dimethylformamide;'
