#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134596.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_7134596
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                 92.512(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7459(5)
_cell_length_b                   13.3080(5)
_cell_length_c                   17.2328(5)
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    260.03(10)
_cell_measurement_theta_max      72.1960
_cell_measurement_theta_min      4.7170
_cell_volume                     4294.9(2)
_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      260.03(10)
_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 0.979
_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      -0.0173799000
_diffrn_orient_matrix_UB_12      -0.0790694000
_diffrn_orient_matrix_UB_13      -0.0633711000
_diffrn_orient_matrix_UB_21      0.0064252000
_diffrn_orient_matrix_UB_22      -0.0839065000
_diffrn_orient_matrix_UB_23      0.0614261000
_diffrn_orient_matrix_UB_31      -0.0801593000
_diffrn_orient_matrix_UB_32      0.0105968000
_diffrn_orient_matrix_UB_33      0.0146351000
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20037
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.335
_diffrn_reflns_theta_min         4.075
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41548
_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    1.397
_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         0.479
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0803P)²+0.9360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3243
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_12_260_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134596
_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 2.025
_oxdiff_exptl_absorpt_empirical_full_min 0.547
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 0.42161(2) 0.74961(2) 0.74604(2) 0.02341(13) Uani 1 1 d . . . . .
O1 O 0.44473(8) 0.64946(12) 0.83212(8) 0.0448(4) Uani 1 1 d . . . . .
O2 O 0.56393(7) 0.64147(12) 0.83526(8) 0.0412(3) Uani 1 1 d . . . . .
O3 O 0.44099(8) 0.85107(12) 0.66202(8) 0.0413(4) Uani 1 1 d . . . . .
O4 O 0.56021(8) 0.85754(12) 0.67127(8) 0.0439(4) Uani 1 1 d . . . . .
O5 O 0.24971(11) 1.00819(18) 0.41967(12) 0.0719(6) Uani 1 1 d . . . . .
N1 N 0.31195(10) 0.74906(10) 0.74544(11) 0.0299(4) Uani 1 1 d . . . . .
N2A N 0.2430(8) 0.9850(8) 0.5485(6) 0.069(3) Uani 0.563(6) 1 d D . P A 1
N2B N 0.2514(10) 1.0217(10) 0.5495(7) 0.076(4) Uani 0.437(6) 1 d D . P A 2
C1 C 0.08303(10) 0.74993(12) 0.74753(13) 0.0328(5) Uani 1 1 d . . . . .
C2 C 0.16320(12) 0.74976(12) 0.74595(14) 0.0330(5) Uani 1 1 d . . . . .
C3 C 0.20399(9) 0.81853(16) 0.78902(12) 0.0396(5) Uani 1 1 d . . . . .
H3 H 0.181841 0.866387 0.819060 0.048 Uiso 1 1 calc R U . . .
C4 C 0.27732(8) 0.81586(17) 0.78724(11) 0.0386(5) Uani 1 1 d . . . . .
H4 H 0.303745 0.862663 0.816447 0.046 Uiso 1 1 calc R U . . .
C5 C 0.27359(8) 0.68220(16) 0.70417(11) 0.0375(4) Uani 1 1 d . . . . .
H5 H 0.297393 0.635261 0.674817 0.045 Uiso 1 1 calc R U . . .
C6 C 0.19983(9) 0.67957(16) 0.70308(12) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.174890 0.631219 0.673893 0.046 Uiso 1 1 calc R U . . .
C7 C 0.50381(10) 0.62094(14) 0.86101(10) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.50219(9) 0.55833(14) 0.93292(10) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.43955(10) 0.54950(18) 0.97258(12) 0.0406(5) Uani 1 1 d . . . . .
H9 H 0.398551 0.582581 0.954054 0.049 Uiso 1 1 calc R U . . .
C10 C 0.43750(11) 0.49204(17) 1.03934(12) 0.0404(5) Uani 1 1 d . . . . .
H10 H 0.395365 0.487296 1.065650 0.048 Uiso 1 1 calc R U . . .
C11 C 0.50060(10) 0.87907(14) 0.63919(10) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.50034(9) 0.94186(14) 0.56739(10) 0.0306(4) Uani 1 1 d . . . . .
C13 C 0.56364(11) 0.96765(19) 0.53410(13) 0.0434(5) Uani 1 1 d . . . . .
H13 H 0.606886 0.946392 0.556996 0.052 Uiso 1 1 calc R U . . .
C14 C 0.56311(11) 1.02463(19) 0.46725(13) 0.0450(6) Uani 1 1 d . . . . .
H14 H 0.606049 1.040705 0.445197 0.054 Uiso 1 1 calc R U . . .
C15A C 0.2507(2) 1.0370(7) 0.4877(4) 0.0591(17) Uani 0.563(6) 1 d D . P A 1
H15A H 0.257982 1.105457 0.495470 0.071 Uiso 0.563(6) 1 calc R U P A 1
C15B C 0.2460(3) 0.9755(8) 0.4843(4) 0.0541(19) Uani 0.437(6) 1 d D . P A 2
H15B H 0.238133 0.906674 0.487491 0.065 Uiso 0.437(6) 1 calc R U P A 2
C16A C 0.2501(8) 1.0272(10) 0.6268(7) 0.108(4) Uani 0.563(6) 1 d D . P A 1
H16A H 0.208418 1.010806 0.654701 0.162 Uiso 0.563(6) 1 calc R U P A 1
H16B H 0.254810 1.098848 0.623580 0.162 Uiso 0.563(6) 1 calc R U P A 1
H16C H 0.291598 0.999483 0.653424 0.162 Uiso 0.563(6) 1 calc R U P A 1
C16B C 0.2390(11) 0.9751(13) 0.6248(9) 0.111(6) Uani 0.437(6) 1 d D . P A 2
H16D H 0.283997 0.962527 0.651877 0.166 Uiso 0.437(6) 1 calc R U P A 2
H16E H 0.213969 0.912772 0.616796 0.166 Uiso 0.437(6) 1 calc R U P A 2
H16F H 0.210967 1.019432 0.655130 0.166 Uiso 0.437(6) 1 calc R U P A 2
C17A C 0.2371(3) 0.8759(5) 0.5421(5) 0.110(3) Uani 0.563(6) 1 d D . P A 1
H17A H 0.258966 0.845228 0.587629 0.165 Uiso 0.563(6) 1 calc R U P A 1
H17B H 0.260773 0.853508 0.496991 0.165 Uiso 0.563(6) 1 calc R U P A 1
H17C H 0.187603 0.857263 0.537595 0.165 Uiso 0.563(6) 1 calc R U P A 1
C17B C 0.2598(4) 1.1315(7) 0.5486(6) 0.106(4) Uani 0.437(6) 1 d D . P A 2
H17D H 0.256114 1.155227 0.495963 0.160 Uiso 0.437(6) 1 calc R U P A 2
H17E H 0.305647 1.149233 0.571513 0.160 Uiso 0.437(6) 1 calc R U P A 2
H17F H 0.222949 1.161845 0.577751 0.160 Uiso 0.437(6) 1 calc R U P A 2
B1 B 0.04131(12) 0.8582(2) 0.7750(2) 0.0539(8) Uani 1 1 d . . . . .
H1 H 0.069054 0.928498 0.791020 0.065 Uiso 1 1 calc R U . . .
B2 B 0.04598(15) 0.7510(2) 0.83557(18) 0.0534(8) Uani 1 1 d . . . . .
H2 H 0.076938 0.751547 0.891289 0.064 Uiso 1 1 calc R U . . .
B3 B 0.04159(12) 0.6425(2) 0.7750(2) 0.0541(8) Uani 1 1 d . . . . .
H3A H 0.069421 0.572197 0.790841 0.065 Uiso 1 1 calc R U . . .
B4 B 0.03434(12) 0.6846(3) 0.67761(18) 0.0540(8) Uani 1 1 d . . . . .
H4A H 0.057481 0.642023 0.630130 0.065 Uiso 1 1 calc R U . . .
B5 B 0.03478(12) 0.8166(3) 0.67773(18) 0.0533(7) Uani 1 1 d . . . . .
H5A H 0.058438 0.859294 0.630628 0.064 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 77.55(4) . 2_656 ?
O1 Zn1 O2 90.47(7) . 2_656 ?
O1 Zn1 O4 85.87(8) . 2_656 ?
O1 Zn1 N1 100.55(6) . . ?
O2 Zn1 Zn1 82.46(4) 2_656 2_656 ?
O2 Zn1 O4 162.75(6) 2_656 2_656 ?
O2 Zn1 N1 99.06(6) 2_656 . ?
O3 Zn1 Zn1 79.78(4) . 2_656 ?
O3 Zn1 O1 157.33(7) . . ?
O3 Zn1 O2 86.89(7) . 2_656 ?
O3 Zn1 O4 90.02(7) . 2_656 ?
O3 Zn1 N1 102.10(6) . . ?
O4 Zn1 Zn1 80.29(4) 2_656 2_656 ?
O4 Zn1 N1 98.18(6) 2_656 . ?
N1 Zn1 Zn1 177.61(5) . 2_656 ?
C7 O1 Zn1 130.30(12) . . ?
C7 O2 Zn1 122.98(13) . 2_656 ?
C11 O3 Zn1 127.69(13) . . ?
C11 O4 Zn1 125.81(12) . 2_656 ?
C4 N1 Zn1 120.43(13) . . ?
C5 N1 Zn1 121.48(13) . . ?
C5 N1 C4 118.09(17) . . ?
C15A N2A C16A 123.0(11) . . ?
C15A N2A C17A 119.4(10) . . ?
C17A N2A C16A 117.0(8) . . ?
C15B N2B C16B 124.3(14) . . ?
C15B N2B C17B 118.2(12) . . ?
C16B N2B C17B 116.8(10) . . ?
C2 C1 B1 118.30(15) . . ?
C2 C1 B2 117.70(19) . . ?
C2 C1 B3 118.15(15) . . ?
C2 C1 B4 119.19(17) . . ?
C2 C1 B5 118.91(18) . . ?
B1 C1 B4 112.60(17) . . ?
B1 C1 B5 61.83(17) . . ?
B2 C1 B1 62.38(16) . . ?
B2 C1 B3 63.21(16) . . ?
B2 C1 B4 113.97(17) . . ?
B2 C1 B5 113.45(17) . . ?
B3 C1 B1 114.1(2) . . ?
B3 C1 B4 62.27(17) . . ?
B3 C1 B5 113.25(17) . . ?
B4 C1 B5 61.5(2) . . ?
C3 C2 C1 121.14(18) . . ?
C3 C2 C6 117.00(19) . . ?
C6 C2 C1 121.84(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.91(19) . . ?
C4 C3 H3 120.0 . . ?
N1 C4 C3 122.72(19) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.76(18) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.2 . . ?
C5 C6 C2 119.51(19) . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 125.70(17) . . ?
O1 C7 C8 116.64(16) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.23(17) . . ?
C10 C8 C7 120.75(16) 5_667 . ?
C10 C8 C9 119.02(18) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.72(19) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.26(18) 5_667 . ?
C8 C10 H10 119.9 5_667 . ?
C9 C10 H10 119.9 . . ?
O3 C11 O4 125.41(17) . . ?
O3 C11 C12 117.03(16) . . ?
O4 C11 C12 117.55(16) . . ?
C13 C12 C11 120.71(17) . . ?
C14 C12 C11 120.70(16) 5_676 . ?
C14 C12 C13 118.59(18) 5_676 . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.52(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C14 H14 119.6 5_676 . ?
C13 C14 C12 120.88(18) . 5_676 ?
C13 C14 H14 119.6 . . ?
O5 C15A N2A 128.2(10) . . ?
O5 C15A H15A 115.9 . . ?
N2A C15A H15A 115.9 . . ?
O5 C15B N2B 129.4(13) . . ?
O5 C15B H15B 115.3 . . ?
N2B C15B H15B 115.3 . . ?
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 105.65(18) . 2_556 ?
C1 B1 H1 124.6 . . ?
C1 B1 B2 58.27(15) . . ?
C1 B1 B5 59.19(15) . . ?
C1 B1 B5 104.6(2) . 2_556 ?
B1 B1 H1 121.7 2_556 . ?
B1 B1 B2 108.23(16) 2_556 . ?
B1 B1 B5 60.53(17) 2_556 2_556 ?
B1 B1 B5 60.4(2) 2_556 . ?
B2 B1 H1 121.9 . . ?
B5 B1 H1 121.1 . . ?
B5 B1 H1 122.3 2_556 . ?
B5 B1 B2 59.60(18) 2_556 . ?
B5 B1 B2 107.9(2) . . ?
B5 B1 B5 108.47(19) 2_556 . ?
C1 B2 B1 59.35(15) . . ?
C1 B2 H2 124.0 . . ?
C1 B2 B3 58.61(15) . . ?
C1 B2 B4 105.3(2) . 2_556 ?
C1 B2 B5 105.8(2) . 2_556 ?
B1 B2 H2 121.4 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 108.1(2) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.87(16) 2_556 . ?
B4 B2 B5 60.13(19) 2_556 2_556 ?
B5 B2 B1 60.06(16) 2_556 . ?
B5 B2 H2 122.0 2_556 . ?
B5 B2 B3 108.0(2) 2_556 . ?
C1 B3 B2 58.18(15) . . ?
C1 B3 B3 105.74(18) . 2_556 ?
C1 B3 H3A 124.4 . . ?
C1 B3 B4 104.4(2) . 2_556 ?
C1 B3 B4 59.19(15) . . ?
B2 B3 H3A 122.3 . . ?
B3 B3 B2 107.81(16) 2_556 . ?
B3 B3 H3A 121.7 2_556 . ?
B3 B3 B4 60.2(2) 2_556 . ?
B3 B3 B4 60.48(17) 2_556 2_556 ?
B4 B3 B2 107.4(2) . . ?
B4 B3 B2 59.22(18) 2_556 . ?
B4 B3 H3A 122.6 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.00(19) 2_556 . ?
C1 B4 B2 105.27(19) . 2_556 ?
C1 B4 B3 104.5(2) . 2_556 ?
C1 B4 B3 58.53(14) . . ?
C1 B4 H4A 124.6 . . ?
C1 B4 B5 59.36(14) . . ?
B2 B4 B3 60.91(15) 2_556 2_556 ?
B2 B4 B3 108.22(19) 2_556 . ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.99(15) 2_556 . ?
B3 B4 B3 59.30(19) 2_556 . ?
B3 B4 H4A 122.3 2_556 . ?
B3 B4 H4A 121.7 . . ?
B5 B4 B3 108.40(18) . . ?
B5 B4 B3 108.73(17) . 2_556 ?
B5 B4 H4A 120.9 . . ?
C1 B5 B1 58.98(14) . . ?
C1 B5 B1 104.50(19) . 2_556 ?
C1 B5 B2 105.02(19) . 2_556 ?
C1 B5 B4 59.15(14) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.10(19) 2_556 . ?
B1 B5 H5A 121.7 . . ?
B1 B5 H5A 122.6 2_556 . ?
B2 B5 B1 107.68(19) 2_556 . ?
B2 B5 B1 60.34(16) 2_556 2_556 ?
B2 B5 B4 59.88(15) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.35(19) . . ?
B4 B5 B1 108.10(16) . 2_556 ?
B4 B5 H5A 121.2 . . ?
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 2.9362(5) 2_656 ?
Zn1 O1 2.0270(14) . ?
Zn1 O2 2.0349(14) 2_656 ?
Zn1 O3 2.0241(13) . ?
Zn1 O4 2.0413(14) 2_656 ?
Zn1 N1 2.0552(19) . ?
O1 C7 1.253(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.257(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.233(8) . ?
O5 C15B 1.200(9) . ?
N1 C4 1.331(2) . ?
N1 C5 1.330(2) . ?
N2A C15A 1.268(10) . ?
N2A C16A 1.461(10) . ?
N2A C17A 1.460(11) . ?
N2B C15B 1.281(12) . ?
N2B C16B 1.467(12) . ?
N2B C17B 1.470(13) . ?
C1 C2 1.504(3) . ?
C1 B1 1.716(3) . ?
C1 B2 1.696(4) . ?
C1 B3 1.704(3) . ?
C1 B4 1.716(3) . ?
C1 B5 1.719(3) . ?
C2 C3 1.387(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.495(2) . ?
C8 C9 1.389(3) . ?
C8 C10 1.382(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.493(2) . ?
C12 C13 1.384(3) . ?
C12 C14 1.381(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C15A H15A 0.9300 . ?
C15B H15B 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B1 B1 1.739(5) 2_556 ?
B1 H1 1.1000 . ?
B1 B2 1.767(4) . ?
B1 B5 1.765(5) . ?
B1 B5 1.762(4) 2_556 ?
B2 H2 1.1000 . ?
B2 B3 1.782(4) . ?
B2 B4 1.752(4) 2_556 ?
B2 B5 1.754(4) 2_556 ?
B3 B3 1.747(5) 2_556 ?
B3 H3A 1.1000 . ?
B3 B4 1.764(4) 2_556 ?
B3 B4 1.768(5) . ?
B4 H4A 1.1000 . ?
B4 B5 1.756(5) . ?
B5 H5A 1.1000 . ?
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 -8.9(3) . . . . ?
Zn1 O1 C7 C8 170.24(13) . . . . ?
Zn1 O2 C7 O1 13.2(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.88(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.1(3) . . . . ?
Zn1 O3 C11 C12 169.97(13) . . . . ?
Zn1 O4 C11 O3 13.6(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.52(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.82(16) . . . . ?
Zn1 N1 C5 C6 179.53(16) . . . . ?
O1 C7 C8 C9 -11.8(3) . . . . ?
O1 C7 C8 C10 167.79(19) . . . 5_667 ?
O2 C7 C8 C9 167.4(2) . . . . ?
O2 C7 C8 C10 -13.0(3) . . . 5_667 ?
O3 C11 C12 C13 -173.7(2) . . . . ?
O3 C11 C12 C14 6.3(3) . . . 5_676 ?
O4 C11 C12 C13 5.5(3) . . . . ?
O4 C11 C12 C14 -174.6(2) . . . 5_676 ?
N1 C5 C6 C2 0.7(3) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C6 C5 -179.4(2) . . . . ?
C1 B1 B2 B3 -34.07(17) . . . . ?
C1 B1 B2 B4 -97.4(2) . . . 2_556 ?
C1 B1 B2 B5 -134.95(19) . . . 2_556 ?
C1 B1 B5 B1 134.46(15) . . . 2_556 ?
C1 B1 B5 B2 97.2(2) . . . 2_556 ?
C1 B1 B5 B4 33.92(13) . . . . ?
C1 B2 B3 B3 -97.8(3) . . . 2_556 ?
C1 B2 B3 B4 -135.29(19) . . . 2_556 ?
C1 B2 B3 B4 -34.31(16) . . . . ?
C1 B3 B4 B2 -97.1(2) . . . 2_556 ?
C1 B3 B4 B3 -134.85(16) . . . 2_556 ?
C1 B3 B4 B5 -33.55(13) . . . . ?
C1 B4 B5 B1 -96.4(2) . . . 2_556 ?
C1 B4 B5 B1 -33.85(14) . . . . ?
C1 B4 B5 B2 -134.1(2) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -108.3(2) . . . . ?
C2 C1 B1 B5 -147.4(2) . . . 2_556 ?
C2 C1 B1 B5 109.5(2) . . . . ?
C2 C1 B2 B1 109.25(18) . . . . ?
C2 C1 B2 B3 -109.38(18) . . . . ?
C2 C1 B2 B4 -148.49(17) . . . 2_556 ?
C2 C1 B2 B5 148.85(17) . . . 2_556 ?
C2 C1 B3 B2 108.7(2) . . . . ?
C2 C1 B3 B3 -149.8(2) . . . 2_556 ?
C2 C1 B3 B4 -110.1(2) . . . . ?
C2 C1 B3 B4 147.3(2) . . . 2_556 ?
C2 C1 B4 B2 -149.23(19) . . . 2_556 ?
C2 C1 B4 B3 147.51(19) . . . 2_556 ?
C2 C1 B4 B3 108.5(2) . . . . ?
C2 C1 B4 B5 -109.1(2) . . . . ?
C2 C1 B5 B1 -147.82(18) . . . 2_556 ?
C2 C1 B5 B1 -108.58(19) . . . . ?
C2 C1 B5 B2 149.56(19) . . . 2_556 ?
C2 C1 B5 B4 109.5(2) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.0(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 0.7(3) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C8 C9 C10 C8 -0.7(4) . . . 5_667 ?
C10 C8 C9 C10 0.6(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 0.8(4) . . . 5_676 ?
C14 C12 C13 C14 -0.8(4) 5_676 . . . ?
C16A N2A C15A O5 175.7(11) . . . . ?
C16B N2B C15B O5 173.7(14) . . . . ?
C17A N2A C15A O5 4.9(17) . . . . ?
C17B N2B C15B O5 4(2) . . . . ?
B1 C1 C2 C3 21.8(3) . . . . ?
B1 C1 C2 C6 -159.8(2) . . . . ?
B1 C1 B2 B3 141.4(2) . . . . ?
B1 C1 B2 B4 102.3(2) . . . 2_556 ?
B1 C1 B2 B5 39.60(17) . . . 2_556 ?
B1 C1 B3 B2 -37.3(2) . . . . ?
B1 C1 B3 B3 64.2(3) . . . 2_556 ?
B1 C1 B3 B4 1.3(3) . . . 2_556 ?
B1 C1 B3 B4 103.9(2) . . . . ?
B1 C1 B4 B2 -4.1(3) . . . 2_556 ?
B1 C1 B4 B3 -67.3(3) . . . 2_556 ?
B1 C1 B4 B3 -106.4(2) . . . . ?
B1 C1 B4 B5 36.09(17) . . . . ?
B1 C1 B5 B1 -39.24(16) . . . 2_556 ?
B1 C1 B5 B2 -101.9(2) . . . 2_556 ?
B1 C1 B5 B4 -141.91(16) . . . . ?
B1 B1 B2 C1 97.5(3) 2_556 . . . ?
B1 B1 B2 B3 63.4(3) 2_556 . . . ?
B1 B1 B2 B4 0.1(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.5(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.46(15) 2_556 . . . ?
B1 B1 B5 B2 -37.24(15) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.54(14) 2_556 . . . ?
B1 B2 B3 C1 34.38(17) . . . . ?
B1 B2 B3 B3 -63.4(3) . . . 2_556 ?
B1 B2 B3 B4 0.1(2) . . . . ?
B1 B2 B3 B4 -100.9(2) . . . 2_556 ?
B2 C1 C2 C3 -50.0(3) . . . . ?
B2 C1 C2 C6 128.3(2) . . . . ?
B2 C1 B1 B1 -102.0(2) . . . 2_556 ?
B2 C1 B1 B5 -142.16(18) . . . . ?
B2 C1 B1 B5 -39.11(19) . . . 2_556 ?
B2 C1 B3 B3 101.5(2) . . . 2_556 ?
B2 C1 B3 B4 38.62(19) . . . 2_556 ?
B2 C1 B3 B4 141.22(18) . . . . ?
B2 C1 B4 B2 64.6(2) . . . 2_556 ?
B2 C1 B4 B3 -37.73(18) . . . . ?
B2 C1 B4 B3 1.3(3) . . . 2_556 ?
B2 C1 B4 B5 104.72(18) . . . . ?
B2 C1 B5 B1 36.34(18) . . . . ?
B2 C1 B5 B1 -2.9(3) . . . 2_556 ?
B2 C1 B5 B2 -65.5(2) . . . 2_556 ?
B2 C1 B5 B4 -105.57(18) . . . . ?
B2 B1 B5 C1 -33.25(16) . . . . ?
B2 B1 B5 B1 101.21(19) . . . 2_556 ?
B2 B1 B5 B2 64.0(3) . . . 2_556 ?
B2 B1 B5 B4 0.7(2) . . . . ?
B2 B3 B4 C1 33.90(16) . . . . ?
B2 B3 B4 B2 -63.2(2) . . . 2_556 ?
B2 B3 B4 B3 -100.95(19) . . . 2_556 ?
B2 B3 B4 B5 0.4(2) . . . . ?
B2 B4 B5 C1 134.1(2) 2_556 . . . ?
B2 B4 B5 B1 37.67(19) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.2(2) 2_556 . . . ?
B3 C1 C2 C3 -122.8(2) . . . . ?
B3 C1 C2 C6 55.6(3) . . . . ?
B3 C1 B1 B1 -64.4(3) . . . 2_556 ?
B3 C1 B1 B2 37.6(2) . . . . ?
B3 C1 B1 B5 -104.5(2) . . . . ?
B3 C1 B1 B5 -1.5(3) . . . 2_556 ?
B3 C1 B2 B1 -141.4(2) . . . . ?
B3 C1 B2 B4 -39.10(17) . . . 2_556 ?
B3 C1 B2 B5 -101.8(2) . . . 2_556 ?
B3 C1 B4 B2 102.3(2) . . . 2_556 ?
B3 C1 B4 B3 39.03(17) . . . 2_556 ?
B3 C1 B4 B5 142.45(16) . . . . ?
B3 C1 B5 B1 66.7(3) . . . 2_556 ?
B3 C1 B5 B1 106.0(2) . . . . ?
B3 C1 B5 B2 4.1(3) . . . 2_556 ?
B3 C1 B5 B4 -35.96(17) . . . . ?
B3 B3 B4 C1 134.85(16) 2_556 . . . ?
B3 B3 B4 B2 37.75(15) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.30(14) 2_556 . . . ?
B3 B4 B5 C1 96.1(2) 2_556 . . . ?
B3 B4 B5 C1 33.22(14) . . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.2(2) . . . 2_556 ?
B3 B4 B5 B1 -0.63(17) . . . . ?
B3 B4 B5 B1 62.3(2) 2_556 . . . ?
B3 B4 B5 B2 -100.9(2) . . . 2_556 ?
B3 B4 B5 B2 -37.94(19) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.0(2) . . . . ?
B4 C1 C2 C6 -16.6(3) . . . . ?
B4 C1 B1 B1 4.1(3) . . . 2_556 ?
B4 C1 B1 B2 106.2(2) . . . . ?
B4 C1 B1 B5 -35.96(19) . . . . ?
B4 C1 B1 B5 67.1(3) . . . 2_556 ?
B4 C1 B2 B1 -104.0(2) . . . . ?
B4 C1 B2 B3 37.35(18) . . . . ?
B4 C1 B2 B4 -1.8(2) . . . 2_556 ?
B4 C1 B2 B5 -64.4(2) . . . 2_556 ?
B4 C1 B3 B2 -141.22(18) . . . . ?
B4 C1 B3 B3 -39.7(2) . . . 2_556 ?
B4 C1 B3 B4 -102.60(19) . . . 2_556 ?
B4 C1 B5 B1 102.7(2) . . . 2_556 ?
B4 C1 B5 B1 141.91(16) . . . . ?
B4 C1 B5 B2 40.0(2) . . . 2_556 ?
B4 B2 B3 C1 135.29(19) 2_556 . . . ?
B4 B2 B3 B3 37.5(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.97(18) 2_556 . . . ?
B4 B3 B4 C1 96.4(2) 2_556 . . . ?
B4 B3 B4 B2 -0.7(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.5(3) 2_556 . . 2_556 ?
B4 B3 B4 B5 62.8(2) 2_556 . . . ?
B5 C1 C2 C3 93.4(3) . . . . ?
B5 C1 C2 C6 -88.2(3) . . . . ?
B5 C1 B1 B1 40.1(2) . . . 2_556 ?
B5 C1 B1 B2 142.16(18) . . . . ?
B5 C1 B1 B5 103.05(19) . . . 2_556 ?
B5 C1 B2 B1 -36.12(18) . . . . ?
B5 C1 B2 B3 105.24(19) . . . . ?
B5 C1 B2 B4 66.1(2) . . . 2_556 ?
B5 C1 B2 B5 3.5(2) . . . 2_556 ?
B5 C1 B3 B2 -105.6(2) . . . . ?
B5 C1 B3 B3 -4.1(3) . . . 2_556 ?
B5 C1 B3 B4 -66.9(3) . . . 2_556 ?
B5 C1 B3 B4 35.66(19) . . . . ?
B5 C1 B4 B2 -40.2(2) . . . 2_556 ?
B5 C1 B4 B3 -103.4(2) . . . 2_556 ?
B5 C1 B4 B3 -142.45(16) . . . . ?
B5 B1 B2 C1 33.62(16) . . . . ?
B5 B1 B2 C1 134.95(19) 2_556 . . . ?
B5 B1 B2 B3 100.9(2) 2_556 . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B4 37.57(19) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.32(18) . . . 2_556 ?
B5 B1 B5 C1 -96.3(2) 2_556 . . . ?
B5 B1 B5 B1 38.1(3) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.9(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.4(2) 2_556 . . . ?
B5 B2 B3 C1 97.9(2) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.42(19) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.6(2) 2_556 . . . ?
