#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134592.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_7134592
loop_
_publ_author_name
'Windsor, Hunter J.'
'Carraro, Thomas J. C.'
'Walwyn, Robert J.'
'Rendina, Louis M.'
'Kepert, Cameron J.'
_publ_section_title
;
 A new carborane scaffold for assembling metal--organic frameworks
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9634
_journal_page_last               9637
_journal_paper_doi               10.1039/D5CC02620B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C14 H13 B5 N O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C17 H20 B5 N2 O5 Zn'
_chemical_formula_weight         451.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.809(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7443(4)
_cell_length_b                   13.2668(3)
_cell_length_c                   17.2602(4)
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    220.00(15)
_cell_measurement_theta_max      72.2180
_cell_measurement_theta_min      4.7190
_cell_volume                     4287.06(17)
_computing_cell_refinement       'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -8.00   0.50    0.12    --  -42.10 121.00  94.00  156
  2  ω     14.00  86.00   0.50    0.12    --   42.10-121.00  12.00  144
  3  ω     14.00  89.00   0.50    0.12    --   45.00-121.00  12.00  150
  4  ω    -98.00 -31.00   0.50    0.12    -- -103.00 121.00  94.00  134
  5  ω   -174.00 -90.00   0.50    0.12    -- -103.00-121.00  12.00  168
  6  ω    -56.00 -27.00   0.50    0.12    --  -42.10 -57.00 127.19   58
  7  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -90.00   98
  8  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-120.00   98
  9  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-150.00   98
 10  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-180.00   98
 11  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -30.00   98
 12  ω   -174.00 -89.00   0.50    0.12    -- -103.00 -48.00 103.54  170
 13  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00 -30.00   82
 14  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00-120.00   82
 15  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  82.91  128
 16  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -60.00  112
 17  ω   -167.00 -89.00   0.50    0.12    -- -103.00 -36.00  21.06  156
 18  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00 -14.87  128
 19  ω    -93.00 -29.00   0.50    0.12    -- -103.00  91.00  63.80  128
 20  ω    -92.00 -30.00   0.50    0.12    -- -103.00  98.00  -5.92  124
 21  ω   -102.00 -31.00   0.50    0.12    -- -103.00 130.00   4.67  142
 22  ω    -92.00 -30.00   0.50    0.12    -- -103.00  96.00 105.53  124
 23  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  13.80  128
 24  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -30.00  112
 25  ω   -171.00 -99.00   0.50    0.12    -- -103.00 -77.00 120.00  144
 26  ω    -93.00 -65.00   0.50    0.12    -- -103.00  91.00  44.26   56
 27  ω   -167.00-142.00   0.50    0.12    -- -103.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180075000
_diffrn_orient_matrix_UB_12      -0.0738680000
_diffrn_orient_matrix_UB_13      0.0669962000
_diffrn_orient_matrix_UB_21      -0.0067533000
_diffrn_orient_matrix_UB_22      -0.0890849000
_diffrn_orient_matrix_UB_23      -0.0570966000
_diffrn_orient_matrix_UB_31      0.0800351000
_diffrn_orient_matrix_UB_32      0.0091931000
_diffrn_orient_matrix_UB_33      -0.0153735000
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20204
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.564
_diffrn_reflns_theta_min         4.084
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+2.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3351
_reflns_number_total             4150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_08_220_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134592
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
_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.
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2A-C16A \\sim N2B-C16B \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Others
 Sof(N2B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(N2A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C15A(H15A), C15B(H15B)
4.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
4.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4A), B5(H5A)
;
_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 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.584
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.42156(2) 0.74955(2) 0.74561(2) 0.02027(12) Uani 1 1 d . . . . .
O1 O 0.44514(7) 0.64957(12) 0.83160(8) 0.0402(4) Uani 1 1 d . . . . .
O2 O 0.56448(7) 0.64084(11) 0.83553(8) 0.0357(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85101(11) 0.66183(8) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.56036(7) 0.85822(12) 0.67184(8) 0.0393(4) Uani 1 1 d . . . . .
O5 O 0.24967(10) 1.00941(16) 0.41981(11) 0.0615(5) Uani 1 1 d . . . . .
N1 N 0.31217(9) 0.74889(10) 0.74481(10) 0.0256(4) Uani 1 1 d . . . . .
N2A N 0.2429(7) 0.9856(7) 0.5486(5) 0.056(2) Uani 0.554(6) 1 d D . P A 1
N2B N 0.2509(9) 1.0211(9) 0.5499(7) 0.070(4) Uani 0.446(6) 1 d D . P A 2
C1 C 0.08293(10) 0.74998(12) 0.74704(12) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.16325(12) 0.74959(13) 0.74556(13) 0.0292(5) Uani 1 1 d . . . . .
C3 C 0.20412(9) 0.81885(16) 0.78854(11) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.181790 0.867500 0.818679 0.041 Uiso 1 1 calc R U . . .
C4 C 0.27762(9) 0.81612(16) 0.78692(11) 0.0328(4) Uani 1 1 d . . . . .
H4 H 0.304485 0.863383 0.816579 0.039 Uiso 1 1 calc R U . . .
C5 C 0.27339(9) 0.68144(16) 0.70389(11) 0.0327(4) Uani 1 1 d . . . . .
H5 H 0.297285 0.633524 0.674544 0.039 Uiso 1 1 calc R U . . .
C6 C 0.19951(9) 0.67882(16) 0.70268(11) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.174093 0.629835 0.673254 0.040 Uiso 1 1 calc R U . . .
C7 C 0.50417(10) 0.62081(14) 0.86083(10) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.50232(9) 0.55823(14) 0.93288(10) 0.0263(4) Uani 1 1 d . . . . .
C9 C 0.43974(10) 0.55108(17) 0.97258(11) 0.0346(5) Uani 1 1 d . . . . .
H9 H 0.398636 0.585666 0.953908 0.042 Uiso 1 1 calc R U . . .
C10 C 0.43732(10) 0.49370(16) 1.03917(12) 0.0343(5) Uani 1 1 d . . . . .
H10 H 0.394770 0.489730 1.065651 0.041 Uiso 1 1 calc R U . . .
C11 C 0.50065(10) 0.87903(14) 0.63958(10) 0.0287(4) Uani 1 1 d . . . . .
C12 C 0.50045(9) 0.94198(14) 0.56743(10) 0.0268(4) Uani 1 1 d . . . . .
C13 C 0.56389(10) 0.96578(18) 0.53378(12) 0.0366(5) Uani 1 1 d . . . . .
H13 H 0.607506 0.942955 0.556585 0.044 Uiso 1 1 calc R U . . .
C14 C 0.56332(11) 1.02297(18) 0.46677(12) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.606628 1.038274 0.444156 0.045 Uiso 1 1 calc R U . . .
C15A C 0.2498(2) 1.0379(6) 0.4870(3) 0.0496(14) Uani 0.554(6) 1 d D . P A 1
H15A H 0.255770 1.107566 0.494670 0.060 Uiso 0.554(6) 1 calc R U P A 1
C15B C 0.2459(3) 0.9752(7) 0.4845(4) 0.0512(18) Uani 0.446(6) 1 d D . P A 2
H15B H 0.238162 0.905344 0.487199 0.061 Uiso 0.446(6) 1 calc R U P A 2
C16A C 0.2464(8) 1.0287(7) 0.6264(6) 0.092(3) Uani 0.554(6) 1 d D . P A 1
H16A H 0.203127 1.011896 0.652239 0.138 Uiso 0.554(6) 1 calc R U P A 1
H16B H 0.250865 1.101339 0.622929 0.138 Uiso 0.554(6) 1 calc R U P A 1
H16C H 0.287401 1.001395 0.655699 0.138 Uiso 0.554(6) 1 calc R U P A 1
C16B C 0.2430(11) 0.9740(9) 0.6253(9) 0.092(4) Uani 0.446(6) 1 d D . P A 2
H16D H 0.289165 0.971019 0.653242 0.139 Uiso 0.446(6) 1 calc R U P A 2
H16E H 0.224366 0.906282 0.618074 0.139 Uiso 0.446(6) 1 calc R U P A 2
H16F H 0.210245 1.013375 0.654896 0.139 Uiso 0.446(6) 1 calc R U P A 2
C17A C 0.2375(3) 0.8754(5) 0.5425(4) 0.090(2) Uani 0.554(6) 1 d D . P A 1
H17A H 0.271459 0.844461 0.579385 0.135 Uiso 0.554(6) 1 calc R U P A 1
H17B H 0.247913 0.854694 0.490337 0.135 Uiso 0.554(6) 1 calc R U P A 1
H17C H 0.189489 0.854381 0.553606 0.135 Uiso 0.554(6) 1 calc R U P A 1
C17B C 0.2594(4) 1.1301(7) 0.5489(5) 0.094(3) Uani 0.446(6) 1 d D . P A 2
H17D H 0.256693 1.153836 0.495627 0.142 Uiso 0.446(6) 1 calc R U P A 2
H17E H 0.305469 1.148033 0.573077 0.142 Uiso 0.446(6) 1 calc R U P A 2
H17F H 0.221748 1.161212 0.577153 0.142 Uiso 0.446(6) 1 calc R U P A 2
B1 B 0.04162(12) 0.85852(19) 0.77536(17) 0.0415(6) Uani 1 1 d . . . . .
H1 H 0.069739 0.929555 0.791831 0.050 Uiso 1 1 calc R U . . .
B2 B 0.04685(14) 0.75049(19) 0.83585(16) 0.0417(7) Uani 1 1 d . . . . .
H2 H 0.078512 0.750770 0.891905 0.050 Uiso 1 1 calc R U . . .
B3 B 0.04203(12) 0.64194(19) 0.77517(17) 0.0419(6) Uani 1 1 d . . . . .
H3A H 0.070428 0.571029 0.791375 0.050 Uiso 1 1 calc R U . . .
B4 B 0.03387(11) 0.6837(2) 0.67735(15) 0.0413(6) Uani 1 1 d . . . . .
H4A H 0.056904 0.640185 0.629630 0.050 Uiso 1 1 calc R U . . .
B5 B 0.03431(12) 0.8169(2) 0.67747(15) 0.0412(6) Uani 1 1 d . . . . .
H5A H 0.057847 0.860348 0.630036 0.049 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 0.0181 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'
B B 0.0090 0.0039 '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_
_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 Zn1 77.29(4) . 2_656 ?
O1 Zn1 O2 90.54(6) . 2_656 ?
O1 Zn1 O4 85.88(7) . 2_656 ?
O1 Zn1 N1 100.64(6) . . ?
O2 Zn1 Zn1 82.73(4) 2_656 2_656 ?
O2 Zn1 O4 163.09(6) 2_656 2_656 ?
O2 Zn1 N1 98.89(6) 2_656 . ?
O3 Zn1 Zn1 79.78(4) . 2_656 ?
O3 Zn1 O1 157.06(6) . . ?
O3 Zn1 O2 86.90(7) . 2_656 ?
O3 Zn1 O4 89.97(6) . 2_656 ?
O3 Zn1 N1 102.28(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 98.01(6) 2_656 . ?
N1 Zn1 Zn1 177.42(5) . 2_656 ?
C7 O1 Zn1 130.69(12) . . ?
C7 O2 Zn1 122.37(12) . 2_656 ?
C11 O3 Zn1 127.52(13) . . ?
C11 O4 Zn1 125.30(12) . 2_656 ?
C4 N1 Zn1 120.28(13) . . ?
C5 N1 Zn1 121.71(12) . . ?
C5 N1 C4 118.00(17) . . ?
C15A N2A C16A 123.4(10) . . ?
C15A N2A C17A 119.2(8) . . ?
C16A N2A C17A 117.2(7) . . ?
C15B N2B C16B 125.2(13) . . ?
C15B N2B C17B 117.7(12) . . ?
C17B N2B C16B 117.0(10) . . ?
C2 C1 B1 118.19(15) . . ?
C2 C1 B2 117.11(18) . . ?
C2 C1 B3 117.70(15) . . ?
C2 C1 B4 119.12(16) . . ?
C2 C1 B5 119.07(17) . . ?
B1 C1 B4 113.27(16) . . ?
B1 C1 B5 62.26(15) . . ?
B2 C1 B1 62.40(14) . . ?
B2 C1 B3 62.89(15) . . ?
B2 C1 B4 114.12(16) . . ?
B2 C1 B5 113.94(16) . . ?
B3 C1 B1 114.08(18) . . ?
B3 C1 B4 62.44(15) . . ?
B3 C1 B5 113.73(16) . . ?
B5 C1 B4 61.89(17) . . ?
C3 C2 C1 120.96(17) . . ?
C3 C2 C6 117.35(19) . . ?
C6 C2 C1 121.67(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.82(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.62(18) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.95(18) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.26(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.87(17) . . ?
O1 C7 C8 116.58(16) . . ?
O2 C7 C8 117.55(16) . . ?
C9 C8 C7 120.11(16) . . ?
C9 C8 C10 119.13(17) . 5_667 ?
C10 C8 C7 120.75(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.70(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 119.9 5_667 . ?
C9 C10 C8 120.17(18) . 5_667 ?
C9 C10 H10 119.9 . . ?
O3 C11 C12 116.89(16) . . ?
O4 C11 O3 125.94(17) . . ?
O4 C11 C12 117.17(16) . . ?
C13 C12 C11 120.53(16) . . ?
C13 C12 C14 118.99(17) . 5_676 ?
C14 C12 C11 120.48(16) 5_676 . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.28(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C14 H14 119.6 5_676 . ?
C13 C14 C12 120.73(18) . 5_676 ?
C13 C14 H14 119.6 . . ?
O5 C15A N2A 128.8(9) . . ?
O5 C15A H15A 115.6 . . ?
N2A C15A H15A 115.6 . . ?
O5 C15B N2B 129.0(11) . . ?
O5 C15B H15B 115.5 . . ?
N2B C15B H15B 115.5 . . ?
N2A C16A H16A 109.5 . . ?
N2A C16A H16B 109.5 . . ?
N2A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N2B C16B H16D 109.5 . . ?
N2B C16B H16E 109.5 . . ?
N2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1 B1 B1 105.12(16) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.48(14) . . ?
C1 B1 B5 104.75(18) . 2_556 ?
C1 B1 B5 58.92(14) . . ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.45(15) 2_556 . ?
B1 B1 B5 59.94(17) 2_556 . ?
B1 B1 B5 60.73(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 107.97(18) . . ?
B5 B1 H1 121.4 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.84(16) 2_556 . ?
B5 B1 B5 108.41(17) 2_556 . ?
C1 B2 B1 59.13(13) . . ?
C1 B2 H2 124.4 . . ?
C1 B2 B3 58.60(13) . . ?
C1 B2 B4 104.96(18) . 2_556 ?
C1 B2 B5 105.21(18) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.7 . . ?
B4 B2 B1 107.99(18) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.83(14) 2_556 . ?
B4 B2 B5 60.26(16) 2_556 2_556 ?
B5 B2 B1 59.79(14) 2_556 . ?
B5 B2 H2 122.2 2_556 . ?
B5 B2 B3 108.00(18) 2_556 . ?
C1 B3 B2 58.51(14) . . ?
C1 B3 B3 105.25(16) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 104.61(17) . 2_556 ?
C1 B3 B4 59.14(14) . . ?
B2 B3 H3A 121.8 . . ?
B3 B3 B2 107.98(15) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.86(17) 2_556 . ?
B3 B3 B4 60.48(15) 2_556 2_556 ?
B4 B3 B2 59.48(16) 2_556 . ?
B4 B3 B2 107.86(18) . . ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.05(17) 2_556 . ?
C1 B4 B2 105.05(17) . 2_556 ?
C1 B4 B3 104.54(17) . 2_556 ?
C1 B4 B3 58.43(13) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 59.02(13) . . ?
B2 B4 B3 108.27(17) 2_556 . ?
B2 B4 B3 60.68(14) 2_556 2_556 ?
B2 B4 H4A 122.0 2_556 . ?
B2 B4 B5 60.00(13) 2_556 . ?
B3 B4 B3 59.66(17) 2_556 . ?
B3 B4 H4A 121.7 . . ?
B3 B4 H4A 122.2 2_556 . ?
B3 B4 B5 108.46(15) 2_556 . ?
B5 B4 B3 108.07(16) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 104.57(17) . 2_556 ?
C1 B5 B1 58.83(13) . . ?
C1 B5 B2 104.91(17) . 2_556 ?
C1 B5 B4 59.09(13) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.33(17) 2_556 . ?
B1 B5 B2 60.38(14) 2_556 2_556 ?
B1 B5 B4 108.05(15) 2_556 . ?
B1 B5 H5A 122.5 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 107.77(17) 2_556 . ?
B2 B5 B4 59.74(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.17(17) . . ?
B4 B5 H5A 121.3 . . ?
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 Zn1 2.9371(4) 2_656 ?
Zn1 O1 2.0232(13) . ?
Zn1 O2 2.0362(13) 2_656 ?
Zn1 O3 2.0214(13) . ?
Zn1 O4 2.0436(13) 2_656 ?
Zn1 N1 2.0498(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.220(7) . ?
O5 C15B 1.211(8) . ?
N1 C4 1.338(2) . ?
N1 C5 1.333(2) . ?
N2A C15A 1.281(9) . ?
N2A C16A 1.456(9) . ?
N2A C17A 1.469(10) . ?
N2B C15B 1.282(12) . ?
N2B C16B 1.458(11) . ?
N2B C17B 1.455(12) . ?
C1 C2 1.507(3) . ?
C1 B1 1.717(3) . ?
C1 B2 1.705(3) . ?
C1 B3 1.707(3) . ?
C1 B4 1.720(3) . ?
C1 B5 1.719(3) . ?
C2 C3 1.388(3) . ?
C2 C6 1.393(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.497(2) . ?
C8 C9 1.391(2) . ?
C8 C10 1.391(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.499(2) . ?
C12 C13 1.385(3) . ?
C12 C14 1.387(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9400 . ?
C15A H15A 0.9400 . ?
C15B H15B 0.9400 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
B1 B1 1.751(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.773(4) . ?
B1 B5 1.763(3) 2_556 ?
B1 B5 1.776(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.780(4) . ?
B2 B4 1.759(4) 2_556 ?
B2 B5 1.763(4) 2_556 ?
B3 B3 1.762(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.765(3) 2_556 ?
B3 B4 1.776(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.768(5) . ?
B5 H5A 1.1100 . ?
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 C7 O2 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.15(13) . . . . ?
Zn1 O2 C7 O1 13.4(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.67(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.3(3) . . . . ?
Zn1 O3 C11 C12 169.91(12) . . . . ?
Zn1 O4 C11 O3 14.1(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.15(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.89(16) . . . . ?
Zn1 N1 C5 C6 179.57(16) . . . . ?
O1 C7 C8 C9 -12.6(3) . . . . ?
O1 C7 C8 C10 167.13(19) . . . 5_667 ?
O2 C7 C8 C9 166.58(19) . . . . ?
O2 C7 C8 C10 -13.7(3) . . . 5_667 ?
O3 C11 C12 C13 -172.21(19) . . . . ?
O3 C11 C12 C14 7.6(3) . . . 5_676 ?
O4 C11 C12 C13 7.1(3) . . . . ?
O4 C11 C12 C14 -173.11(19) . . . 5_676 ?
N1 C5 C6 C2 0.3(3) . . . . ?
C1 C2 C3 C4 179.22(19) . . . . ?
C1 C2 C6 C5 -179.49(19) . . . . ?
C1 B1 B2 B3 -33.77(15) . . . . ?
C1 B1 B2 B4 -97.01(19) . . . 2_556 ?
C1 B1 B2 B5 -134.58(18) . . . 2_556 ?
C1 B1 B5 B1 134.48(14) . . . 2_556 ?
C1 B1 B5 B2 97.00(18) . . . 2_556 ?
C1 B1 B5 B4 33.85(13) . . . . ?
C1 B2 B3 B3 -97.2(2) . . . 2_556 ?
C1 B2 B3 B4 -134.79(18) . . . 2_556 ?
C1 B2 B3 B4 -33.95(15) . . . . ?
C1 B3 B4 B2 -96.78(18) . . . 2_556 ?
C1 B3 B4 B3 -134.53(14) . . . 2_556 ?
C1 B3 B4 B5 -33.28(13) . . . . ?
C1 B4 B5 B1 -33.75(13) . . . . ?
C1 B4 B5 B1 -96.50(19) . . . 2_556 ?
C1 B4 B5 B2 -134.14(19) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -107.6(2) . . . . ?
C2 C1 B1 B5 -147.21(19) . . . 2_556 ?
C2 C1 B1 B5 109.9(2) . . . . ?
C2 C1 B2 B1 109.34(17) . . . . ?
C2 C1 B2 B3 -108.94(17) . . . . ?
C2 C1 B2 B4 -148.37(16) . . . 2_556 ?
C2 C1 B2 B5 148.98(16) . . . 2_556 ?
C2 C1 B3 B2 108.0(2) . . . . ?
C2 C1 B3 B3 -150.0(2) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B3 B4 147.21(19) . . . 2_556 ?
C2 C1 B4 B2 -149.51(18) . . . 2_556 ?
C2 C1 B4 B3 147.50(17) . . . 2_556 ?
C2 C1 B4 B3 108.03(19) . . . . ?
C2 C1 B4 B5 -109.45(19) . . . . ?
C2 C1 B5 B1 -108.56(18) . . . . ?
C2 C1 B5 B1 -147.91(17) . . . 2_556 ?
C2 C1 B5 B2 149.43(17) . . . 2_556 ?
C2 C1 B5 B4 109.53(19) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.9(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -0.9(3) . . . . ?
C6 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 -179.93(19) . . . . ?
C8 C9 C10 C8 -0.3(4) . . . 5_667 ?
C10 C8 C9 C10 0.3(3) 5_667 . . . ?
C11 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C12 0.5(4) . . . 5_676 ?
C14 C12 C13 C14 -0.5(4) 5_676 . . . ?
C16A N2A C15A O5 177.9(10) . . . . ?
C16B N2B C15B O5 177.6(13) . . . . ?
C17A N2A C15A O5 3.5(15) . . . . ?
C17B N2B C15B O5 3(2) . . . . ?
B1 C1 C2 C3 21.0(3) . . . . ?
B1 C1 C2 C6 -160.5(2) . . . . ?
B1 C1 B2 B3 141.71(18) . . . . ?
B1 C1 B2 B4 102.28(18) . . . 2_556 ?
B1 C1 B2 B5 39.63(16) . . . 2_556 ?
B1 C1 B3 B2 -36.97(19) . . . . ?
B1 C1 B3 B3 65.0(3) . . . 2_556 ?
B1 C1 B3 B4 2.2(3) . . . 2_556 ?
B1 C1 B3 B4 104.8(2) . . . . ?
B1 C1 B4 B2 -3.6(2) . . . 2_556 ?
B1 C1 B4 B3 -106.1(2) . . . . ?
B1 C1 B4 B3 -66.6(2) . . . 2_556 ?
B1 C1 B4 B5 36.47(16) . . . . ?
B1 C1 B5 B1 -39.35(15) . . . 2_556 ?
B1 C1 B5 B2 -102.01(18) . . . 2_556 ?
B1 C1 B5 B4 -141.91(15) . . . . ?
B1 B1 B2 C1 96.8(2) 2_556 . . . ?
B1 B1 B2 B3 63.0(3) 2_556 . . . ?
B1 B1 B2 B4 -0.2(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.8(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.48(14) 2_556 . . . ?
B1 B1 B5 B2 -37.48(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.63(13) 2_556 . . . ?
B1 B2 B3 C1 33.98(16) . . . . ?
B1 B2 B3 B3 -63.2(3) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.81(19) . . . 2_556 ?
B2 C1 C2 C3 -50.6(3) . . . . ?
B2 C1 C2 C6 128.0(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -142.42(17) . . . . ?
B2 C1 B1 B5 -39.56(17) . . . 2_556 ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 141.73(17) . . . . ?
B2 C1 B3 B4 39.18(17) . . . 2_556 ?
B2 C1 B4 B2 65.3(2) . . . 2_556 ?
B2 C1 B4 B3 2.3(2) . . . 2_556 ?
B2 C1 B4 B3 -37.16(17) . . . . ?
B2 C1 B4 B5 105.36(17) . . . . ?
B2 C1 B5 B1 36.26(17) . . . . ?
B2 C1 B5 B1 -3.1(2) . . . 2_556 ?
B2 C1 B5 B2 -65.7(2) . . . 2_556 ?
B2 C1 B5 B4 -105.65(17) . . . . ?
B2 B1 B5 C1 -33.13(15) . . . . ?
B2 B1 B5 B1 101.35(17) . . . 2_556 ?
B2 B1 B5 B2 63.9(2) . . . 2_556 ?
B2 B1 B5 B4 0.72(19) . . . . ?
B2 B3 B4 C1 33.70(15) . . . . ?
B2 B3 B4 B2 -63.1(2) . . . 2_556 ?
B2 B3 B4 B3 -100.83(17) . . . 2_556 ?
B2 B3 B4 B5 0.42(19) . . . . ?
B2 B4 B5 C1 134.14(19) 2_556 . . . ?
B2 B4 B5 B1 37.63(17) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.39(18) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.5(3) . . . 2_556 ?
B3 C1 B1 B2 37.17(19) . . . . ?
B3 C1 B1 B5 -105.2(2) . . . . ?
B3 C1 B1 B5 -2.4(3) . . . 2_556 ?
B3 C1 B2 B1 -141.71(18) . . . . ?
B3 C1 B2 B4 -39.43(16) . . . 2_556 ?
B3 C1 B2 B5 -102.08(19) . . . 2_556 ?
B3 C1 B4 B2 102.46(18) . . . 2_556 ?
B3 C1 B4 B3 39.47(15) . . . 2_556 ?
B3 C1 B4 B5 142.52(15) . . . . ?
B3 C1 B5 B1 105.8(2) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -36.10(16) . . . . ?
B3 B3 B4 C1 134.53(14) 2_556 . . . ?
B3 B3 B4 B2 37.75(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.24(13) 2_556 . . . ?
B3 B4 B5 C1 33.04(13) . . . . ?
B3 B4 B5 C1 96.22(19) 2_556 . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.5(2) . . . 2_556 ?
B3 B4 B5 B1 62.5(2) 2_556 . . . ?
B3 B4 B5 B1 -0.70(16) . . . . ?
B3 B4 B5 B2 -101.09(18) . . . 2_556 ?
B3 B4 B5 B2 -37.92(17) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.2(2) . . . . ?
B4 C1 C2 C6 -16.2(3) . . . . ?
B4 C1 B1 B1 3.4(3) . . . 2_556 ?
B4 C1 B1 B2 106.09(19) . . . . ?
B4 C1 B1 B5 -36.32(17) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B2 B1 -104.73(18) . . . . ?
B4 C1 B2 B3 36.98(17) . . . . ?
B4 C1 B2 B4 -2.4(2) . . . 2_556 ?
B4 C1 B2 B5 -65.1(2) . . . 2_556 ?
B4 C1 B3 B2 -141.73(17) . . . . ?
B4 C1 B3 B3 -39.72(19) . . . 2_556 ?
B4 C1 B3 B4 -102.55(17) . . . 2_556 ?
B4 C1 B5 B1 102.56(18) . . . 2_556 ?
B4 C1 B5 B1 141.91(15) . . . . ?
B4 C1 B5 B2 39.90(17) . . . 2_556 ?
B4 B2 B3 C1 134.79(18) 2_556 . . . ?
B4 B2 B3 B3 37.6(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.83(17) 2_556 . . . ?
B4 B3 B4 C1 96.56(18) 2_556 . . . ?
B4 B3 B4 B2 -0.2(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.28(19) 2_556 . . . ?
B5 C1 C2 C3 93.2(3) . . . . ?
B5 C1 C2 C6 -88.3(2) . . . . ?
B5 C1 B1 B1 39.77(19) . . . 2_556 ?
B5 C1 B1 B2 142.42(17) . . . . ?
B5 C1 B1 B5 102.86(17) . . . 2_556 ?
B5 C1 B2 B1 -36.20(17) . . . . ?
B5 C1 B2 B3 105.51(18) . . . . ?
B5 C1 B2 B4 66.1(2) . . . 2_556 ?
B5 C1 B2 B5 3.4(2) . . . 2_556 ?
B5 C1 B3 B2 -105.84(19) . . . . ?
B5 C1 B3 B3 -3.8(3) . . . 2_556 ?
B5 C1 B3 B4 35.89(17) . . . . ?
B5 C1 B3 B4 -66.7(2) . . . 2_556 ?
B5 C1 B4 B2 -40.06(17) . . . 2_556 ?
B5 C1 B4 B3 -103.06(18) . . . 2_556 ?
B5 C1 B4 B3 -142.52(15) . . . . ?
B5 B1 B2 C1 33.31(15) . . . . ?
B5 B1 B2 C1 134.58(18) 2_556 . . . ?
B5 B1 B2 B3 100.81(19) 2_556 . . . ?
B5 B1 B2 B3 -0.5(2) . . . . ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B4 37.57(17) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.27(17) . . . 2_556 ?
B5 B1 B5 C1 -96.47(18) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.5(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.62(19) 2_556 . . . ?
B5 B2 B3 C1 97.17(19) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.2(2) 2_556 . . . ?
B5 B2 B3 B4 -37.61(17) 2_556 . . 2_556 ?
