#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:58:29 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300427 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134600.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_7134600
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             2025-02-01
_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                 93.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7462(4)
_cell_length_b                   13.2001(3)
_cell_length_c                   17.3014(4)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    160.03(10)
_cell_measurement_theta_max      71.9850
_cell_measurement_theta_min      4.6740
_cell_volume                     4274.65(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      160.03(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_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      0.0204692000
_diffrn_orient_matrix_UB_12      -0.0695591000
_diffrn_orient_matrix_UB_13      0.0692229000
_diffrn_orient_matrix_UB_21      -0.0050682000
_diffrn_orient_matrix_UB_22      -0.0928761000
_diffrn_orient_matrix_UB_23      -0.0538829000
_diffrn_orient_matrix_UB_31      0.0795894000
_diffrn_orient_matrix_UB_32      0.0119238000
_diffrn_orient_matrix_UB_33      -0.0161410000
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_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            20512
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.411
_diffrn_reflns_theta_min         4.098
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57089
_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    1.404
_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         0.896
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_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)+(0.0727P)²+3.0083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             4142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_02_160_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134600
_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
 N2B-C15B \\sim N2A-C15A
 with sigma of 0.02
 N2B-C17B \\sim N2A-C16A \\sim N2B-C16B \\sim N2A-C17A
 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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.694
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 0.42149(2) 0.74946(2) 0.74504(2) 0.01629(12) Uani 1 1 d . . . . .
O1 O 0.44582(7) 0.64962(12) 0.83103(8) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.56524(7) 0.63985(11) 0.83575(8) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85087(11) 0.66143(7) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.56049(7) 0.85913(11) 0.67273(8) 0.0322(3) Uani 1 1 d . . . . .
O5 O 0.24955(9) 1.01060(14) 0.42030(10) 0.0453(4) Uani 1 1 d . . . . .
N1 N 0.31219(9) 0.74871(10) 0.74435(10) 0.0211(4) Uani 1 1 d . . . . .
N2A N 0.2434(7) 0.9861(6) 0.5499(4) 0.0420(18) Uani 0.583(5) 1 d D . P A 1
N2B N 0.2495(10) 1.0204(8) 0.5493(6) 0.050(3) Uani 0.417(5) 1 d D . P A 2
C1 C 0.08290(10) 0.74977(12) 0.74685(12) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.16320(11) 0.74926(12) 0.74515(13) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.20437(9) 0.81907(15) 0.78826(11) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.181973 0.868389 0.818731 0.033 Uiso 1 1 calc R U . . .
C4 C 0.27795(9) 0.81635(15) 0.78654(10) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.305318 0.864324 0.816452 0.031 Uiso 1 1 calc R U . . .
C5 C 0.27303(9) 0.68056(14) 0.70332(10) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.297001 0.631823 0.673776 0.031 Uiso 1 1 calc R U . . .
C6 C 0.19923(9) 0.67805(14) 0.70210(11) 0.0269(4) Uani 1 1 d . . . . .
H6 H 0.173332 0.628442 0.672300 0.032 Uiso 1 1 calc R U . . .
C7 C 0.50488(9) 0.62026(14) 0.86076(10) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.50266(9) 0.55797(14) 0.93289(10) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.44008(10) 0.55253(16) 0.97234(11) 0.0276(4) Uani 1 1 d . . . . .
H9 H 0.398916 0.588612 0.953313 0.033 Uiso 1 1 calc R U . . .
C10 C 0.43719(10) 0.49514(15) 1.03896(11) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.394214 0.491941 1.065483 0.032 Uiso 1 1 calc R U . . .
C11 C 0.50068(10) 0.87970(14) 0.63963(10) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.50039(9) 0.94221(14) 0.56754(10) 0.0216(4) Uani 1 1 d . . . . .
C13 C 0.56407(10) 0.96460(16) 0.53358(11) 0.0284(4) Uani 1 1 d . . . . .
H13 H 0.608080 0.940564 0.556526 0.034 Uiso 1 1 calc R U . . .
C14 C 0.56353(10) 1.02163(16) 0.46666(11) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.607245 1.036313 0.443745 0.035 Uiso 1 1 calc R U . . .
C15A C 0.24993(17) 1.0397(5) 0.4881(3) 0.0366(11) Uani 0.583(5) 1 d D . P A 1
H15A H 0.255739 1.110484 0.495963 0.044 Uiso 0.583(5) 1 calc R U P A 1
C15B C 0.2455(3) 0.9739(6) 0.4838(4) 0.0389(15) Uani 0.417(5) 1 d D . P A 2
H15B H 0.238575 0.902633 0.485696 0.047 Uiso 0.417(5) 1 calc R U P A 2
C16A C 0.2466(5) 1.0277(6) 0.6278(4) 0.069(2) Uani 0.583(5) 1 d D . P A 1
H16A H 0.202773 1.010354 0.653108 0.103 Uiso 0.583(5) 1 calc R U P A 1
H16B H 0.251363 1.101573 0.625224 0.103 Uiso 0.583(5) 1 calc R U P A 1
H16C H 0.287919 0.999352 0.657579 0.103 Uiso 0.583(5) 1 calc R U P A 1
C16B C 0.2404(7) 0.9716(8) 0.6227(6) 0.071(3) Uani 0.417(5) 1 d D . P A 2
H16D H 0.284639 0.977669 0.655367 0.106 Uiso 0.417(5) 1 calc R U P A 2
H16E H 0.229249 0.899796 0.614150 0.106 Uiso 0.417(5) 1 calc R U P A 2
H16F H 0.201216 1.004124 0.648522 0.106 Uiso 0.417(5) 1 calc R U P A 2
C17A C 0.2375(3) 0.8763(4) 0.5435(3) 0.0690(16) Uani 0.583(5) 1 d D . P A 1
H17A H 0.278603 0.844533 0.571297 0.103 Uiso 0.583(5) 1 calc R U P A 1
H17B H 0.236449 0.856701 0.488823 0.103 Uiso 0.583(5) 1 calc R U P A 1
H17C H 0.193356 0.853869 0.566090 0.103 Uiso 0.583(5) 1 calc R U P A 1
C17B C 0.2596(4) 1.1297(6) 0.5508(5) 0.069(2) Uani 0.417(5) 1 d D . P A 2
H17D H 0.259579 1.155482 0.497731 0.103 Uiso 0.417(5) 1 calc R U P A 2
H17E H 0.305323 1.145795 0.578279 0.103 Uiso 0.417(5) 1 calc R U P A 2
H17F H 0.220635 1.161421 0.577608 0.103 Uiso 0.417(5) 1 calc R U P A 2
B1 B 0.04180(11) 0.85909(17) 0.77528(15) 0.0303(5) Uani 1 1 d . . . . .
H1 H 0.070304 0.931129 0.791778 0.036 Uiso 1 1 calc R U . . .
B2 B 0.04730(13) 0.75038(16) 0.83604(15) 0.0297(5) Uani 1 1 d . . . . .
H2 H 0.079480 0.750805 0.892552 0.036 Uiso 1 1 calc R U . . .
B3 B 0.04221(11) 0.64088(17) 0.77526(15) 0.0303(5) Uani 1 1 d . . . . .
H3A H 0.071003 0.569040 0.791673 0.036 Uiso 1 1 calc R U . . .
B4 B 0.03337(11) 0.68281(19) 0.67741(14) 0.0305(5) Uani 1 1 d . . . . .
H4A H 0.056259 0.638493 0.629451 0.037 Uiso 1 1 calc R U . . .
B5 B 0.03394(11) 0.81719(19) 0.67726(14) 0.0308(5) Uani 1 1 d . . . . .
H5A H 0.057393 0.861140 0.629457 0.037 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 76.86(4) . 2_656 ?
O1 Zn1 O2 90.61(6) . 2_656 ?
O1 Zn1 O4 85.85(7) . 2_656 ?
O1 Zn1 N1 100.71(6) . . ?
O2 Zn1 Zn1 83.11(4) 2_656 2_656 ?
O2 Zn1 O4 163.50(6) 2_656 2_656 ?
O2 Zn1 N1 98.79(6) 2_656 . ?
O3 Zn1 Zn1 79.74(4) . 2_656 ?
O3 Zn1 O1 156.60(6) . . ?
O3 Zn1 O2 86.88(6) . 2_656 ?
O3 Zn1 O4 89.99(6) . 2_656 ?
O3 Zn1 N1 102.67(6) . . ?
O4 Zn1 Zn1 80.39(4) 2_656 2_656 ?
O4 Zn1 N1 97.71(6) 2_656 . ?
N1 Zn1 Zn1 176.98(5) . 2_656 ?
C7 O1 Zn1 131.35(12) . . ?
C7 O2 Zn1 121.84(12) . 2_656 ?
C11 O3 Zn1 127.82(12) . . ?
C11 O4 Zn1 125.27(12) . 2_656 ?
C4 N1 Zn1 120.20(12) . . ?
C4 N1 C5 118.13(16) . . ?
C5 N1 Zn1 121.66(12) . . ?
C15A N2A C16A 123.9(8) . . ?
C15A N2A C17A 119.5(7) . . ?
C16A N2A C17A 116.5(6) . . ?
C15B N2B C16B 123.9(10) . . ?
C15B N2B C17B 119.4(10) . . ?
C16B N2B C17B 116.6(9) . . ?
C2 C1 B1 118.22(14) . . ?
C2 C1 B2 117.16(17) . . ?
C2 C1 B3 117.59(14) . . ?
C2 C1 B4 118.99(16) . . ?
C2 C1 B5 118.90(16) . . ?
B1 C1 B4 113.42(15) . . ?
B1 C1 B5 62.38(13) . . ?
B2 C1 B1 62.36(13) . . ?
B2 C1 B4 114.12(15) . . ?
B2 C1 B5 114.08(15) . . ?
B3 C1 B1 114.10(17) . . ?
B3 C1 B2 62.85(13) . . ?
B3 C1 B4 62.46(13) . . ?
B3 C1 B5 113.97(15) . . ?
B5 C1 B4 62.04(15) . . ?
C3 C2 C1 120.74(17) . . ?
C3 C2 C6 117.47(18) . . ?
C6 C2 C1 121.77(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.71(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.56(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.86(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.26(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.72(17) . . ?
O1 C7 C8 116.51(15) . . ?
O2 C7 C8 117.77(16) . . ?
C9 C8 C7 120.03(16) . . ?
C9 C8 C10 119.39(17) . 5_667 ?
C10 C8 C7 120.58(16) 5_667 . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.68(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.93(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 117.00(16) . . ?
O4 C11 O3 125.60(17) . . ?
O4 C11 C12 117.39(16) . . ?
C13 C12 C11 120.40(16) . . ?
C13 C12 C14 119.11(17) . 5_676 ?
C14 C12 C11 120.48(16) 5_676 . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.23(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.66(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.3(7) . . ?
O5 C15A H15A 115.8 . . ?
N2A C15A H15A 115.8 . . ?
O5 C15B N2B 127.3(9) . . ?
O5 C15B H15B 116.4 . . ?
N2B C15B H15B 116.4 . . ?
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 105.05(14) . 2_556 ?
C1 B1 H1 124.8 . . ?
C1 B1 B2 58.67(13) . . ?
C1 B1 B5 104.73(16) . 2_556 ?
C1 B1 B5 58.82(13) . . ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.42(14) 2_556 . ?
B1 B1 B5 60.03(15) 2_556 . ?
B1 B1 B5 60.83(14) 2_556 2_556 ?
B2 B1 H1 121.5 . . ?
B2 B1 B5 108.13(16) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.65(14) 2_556 . ?
B5 B1 B5 108.59(16) 2_556 . ?
C1 B2 B1 58.97(12) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.49(12) . . ?
C1 B2 B4 104.66(16) . 2_556 ?
C1 B2 B5 105.14(16) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.78(18) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 108.03(16) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.66(13) 2_556 . ?
B4 B2 B5 60.45(15) 2_556 2_556 ?
B5 B2 B1 59.88(13) 2_556 . ?
B5 B2 H2 122.0 2_556 . ?
B5 B2 B3 108.07(17) 2_556 . ?
C1 B3 B2 58.65(13) . . ?
C1 B3 B3 105.03(14) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 59.02(13) . . ?
C1 B3 B4 104.59(16) . 2_556 ?
B2 B3 H3A 121.8 . . ?
B3 B3 B2 107.98(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.70(15) 2_556 . ?
B4 B3 B2 107.90(16) . . ?
B4 B3 B2 59.41(14) 2_556 . ?
B4 B3 B3 60.58(14) 2_556 2_556 ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 108.01(16) 2_556 . ?
C1 B4 B2 104.97(16) . 2_556 ?
C1 B4 B3 104.66(16) . 2_556 ?
C1 B4 B3 58.52(12) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 58.97(11) . . ?
B2 B4 B3 108.49(16) 2_556 . ?
B2 B4 B3 60.93(12) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.88(12) 2_556 . ?
B3 B4 B3 59.72(15) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.63(14) 2_556 . ?
B5 B4 B3 108.18(15) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.80(12) . . ?
C1 B5 B1 104.34(16) . 2_556 ?
C1 B5 B2 104.82(16) . 2_556 ?
C1 B5 B4 58.99(11) . . ?
C1 B5 H5A 124.6 . . ?
B1 B5 B1 59.14(15) 2_556 . ?
B1 B5 B4 107.89(14) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.8 . . ?
B2 B5 B1 60.47(13) 2_556 2_556 ?
B2 B5 B1 107.73(16) 2_556 . ?
B2 B5 B4 59.67(12) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.01(15) . . ?
B4 B5 H5A 121.4 . . ?
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 2.9390(5) 2_656 ?
Zn1 O1 2.0207(13) . ?
Zn1 O2 2.0366(13) 2_656 ?
Zn1 O3 2.0188(13) . ?
Zn1 O4 2.0446(13) 2_656 ?
Zn1 N1 2.0484(18) . ?
O1 C7 1.256(2) . ?
O2 C7 1.261(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.260(2) . ?
O5 C15A 1.234(5) . ?
O5 C15B 1.207(7) . ?
N1 C4 1.340(2) . ?
N1 C5 1.339(2) . ?
N2A C15A 1.293(8) . ?
N2A C16A 1.454(8) . ?
N2A C17A 1.457(9) . ?
N2B C15B 1.287(11) . ?
N2B C16B 1.444(11) . ?
N2B C17B 1.454(11) . ?
C1 C2 1.507(3) . ?
C1 B1 1.720(3) . ?
C1 B2 1.715(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.721(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.392(3) . ?
C2 C6 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.497(2) . ?
C8 C9 1.392(2) . ?
C8 C10 1.393(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(2) . ?
C12 C13 1.391(3) . ?
C12 C14 1.391(3) 5_676 ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
B1 B1 1.752(4) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.778(3) . ?
B1 B5 1.768(3) 2_556 ?
B1 B5 1.782(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.787(3) . ?
B2 B4 1.760(3) 2_556 ?
B2 B5 1.764(3) 2_556 ?
B3 B3 1.765(4) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.780(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.774(4) . ?
B5 H5A 1.1200 . ?
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 170.02(13) . . . . ?
Zn1 O2 C7 O1 13.8(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.18(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.1(3) . . . . ?
Zn1 O3 C11 C12 169.83(12) . . . . ?
Zn1 O4 C11 O3 14.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.42(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.89(15) . . . . ?
Zn1 N1 C5 C6 179.70(14) . . . . ?
O1 C7 C8 C9 -13.1(3) . . . . ?
O1 C7 C8 C10 166.73(18) . . . 5_667 ?
O2 C7 C8 C9 165.96(18) . . . . ?
O2 C7 C8 C10 -14.2(3) . . . 5_667 ?
O3 C11 C12 C13 -170.72(18) . . . . ?
O3 C11 C12 C14 9.0(3) . . . 5_676 ?
O4 C11 C12 C13 8.3(3) . . . . ?
O4 C11 C12 C14 -171.98(18) . . . 5_676 ?
N1 C5 C6 C2 0.1(3) . . . . ?
C1 C2 C3 C4 179.21(18) . . . . ?
C1 C2 C6 C5 -179.35(18) . . . . ?
C1 B1 B2 B3 -33.56(15) . . . . ?
C1 B1 B2 B4 -96.59(17) . . . 2_556 ?
C1 B1 B2 B5 -134.54(16) . . . 2_556 ?
C1 B1 B5 B1 134.37(13) . . . 2_556 ?
C1 B1 B5 B2 96.91(17) . . . 2_556 ?
C1 B1 B5 B4 33.88(12) . . . . ?
C1 B2 B3 B3 -97.0(2) . . . 2_556 ?
C1 B2 B3 B4 -134.65(16) . . . 2_556 ?
C1 B2 B3 B4 -33.90(14) . . . . ?
C1 B3 B4 B2 -96.57(17) . . . 2_556 ?
C1 B3 B4 B3 -134.52(13) . . . 2_556 ?
C1 B3 B4 B5 -33.13(12) . . . . ?
C1 B4 B5 B1 -96.30(17) . . . 2_556 ?
C1 B4 B5 B1 -33.81(13) . . . . ?
C1 B4 B5 B2 -134.22(18) . . . 2_556 ?
C2 C1 B1 B1 149.65(19) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.8(2) . . . . ?
C2 C1 B1 B5 -147.17(18) . . . 2_556 ?
C2 C1 B2 B1 109.35(16) . . . . ?
C2 C1 B2 B3 -108.78(16) . . . . ?
C2 C1 B2 B4 -148.18(15) . . . 2_556 ?
C2 C1 B2 B5 149.04(15) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.74(19) . . . 2_556 ?
C2 C1 B3 B4 -110.14(19) . . . . ?
C2 C1 B3 B4 147.37(18) . . . 2_556 ?
C2 C1 B4 B2 -149.26(16) . . . 2_556 ?
C2 C1 B4 B3 147.48(16) . . . 2_556 ?
C2 C1 B4 B3 107.95(17) . . . . ?
C2 C1 B4 B5 -109.35(18) . . . . ?
C2 C1 B5 B1 -108.71(17) . . . . ?
C2 C1 B5 B1 -148.01(16) . . . 2_556 ?
C2 C1 B5 B2 149.28(16) . . . 2_556 ?
C2 C1 B5 B4 109.50(18) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.7(3) . . . . ?
C4 N1 C5 C6 0.8(3) . . . . ?
C5 N1 C4 C3 -1.0(3) . . . . ?
C6 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 179.87(18) . . . . ?
C8 C9 C10 C8 0.0(3) . . . 5_667 ?
C10 C8 C9 C10 0.0(3) 5_667 . . . ?
C11 C12 C13 C14 179.46(19) . . . . ?
C12 C13 C14 C12 0.3(4) . . . 5_676 ?
C14 C12 C13 C14 -0.3(3) 5_676 . . . ?
C16A N2A C15A O5 178.2(8) . . . . ?
C16B N2B C15B O5 176.6(12) . . . . ?
C17A N2A C15A O5 2.7(15) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.36(19) . . . . ?
B1 C1 B2 B3 141.87(17) . . . . ?
B1 C1 B2 B4 102.48(17) . . . 2_556 ?
B1 C1 B2 B5 39.69(14) . . . 2_556 ?
B1 C1 B3 B2 -36.81(18) . . . . ?
B1 C1 B3 B3 65.3(3) . . . 2_556 ?
B1 C1 B3 B4 104.94(18) . . . . ?
B1 C1 B3 B4 2.5(2) . . . 2_556 ?
B1 C1 B4 B2 -3.2(2) . . . 2_556 ?
B1 C1 B4 B3 -106.02(19) . . . . ?
B1 C1 B4 B3 -66.5(2) . . . 2_556 ?
B1 C1 B4 B5 36.68(14) . . . . ?
B1 C1 B5 B1 -39.30(14) . . . 2_556 ?
B1 C1 B5 B2 -102.00(16) . . . 2_556 ?
B1 C1 B5 B4 -141.79(14) . . . . ?
B1 B1 B2 C1 96.76(19) 2_556 . . . ?
B1 B1 B2 B3 63.2(2) 2_556 . . . ?
B1 B1 B2 B4 0.2(2) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.78(18) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.37(13) 2_556 . . . ?
B1 B1 B5 B2 -37.46(12) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.49(12) 2_556 . . . ?
B1 B2 B3 C1 33.75(15) . . . . ?
B1 B2 B3 B3 -63.2(2) . . . 2_556 ?
B1 B2 B3 B4 -0.1(2) . . . . ?
B1 B2 B3 B4 -100.89(18) . . . 2_556 ?
B2 C1 C2 C3 -50.5(2) . . . . ?
B2 C1 C2 C6 128.1(2) . . . . ?
B2 C1 B1 B1 -102.68(19) . . . 2_556 ?
B2 C1 B1 B5 -142.56(16) . . . . ?
B2 C1 B1 B5 -39.49(15) . . . 2_556 ?
B2 C1 B3 B3 102.16(19) . . . 2_556 ?
B2 C1 B3 B4 39.26(15) . . . 2_556 ?
B2 C1 B3 B4 141.75(16) . . . . ?
B2 C1 B4 B2 65.66(18) . . . 2_556 ?
B2 C1 B4 B3 -37.13(15) . . . . ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B5 105.58(16) . . . . ?
B2 C1 B5 B1 36.15(15) . . . . ?
B2 C1 B5 B1 -3.2(2) . . . 2_556 ?
B2 C1 B5 B2 -65.86(18) . . . 2_556 ?
B2 C1 B5 B4 -105.64(16) . . . . ?
B2 B1 B5 C1 -33.12(14) . . . . ?
B2 B1 B5 B1 101.25(16) . . . 2_556 ?
B2 B1 B5 B2 63.8(2) . . . 2_556 ?
B2 B1 B5 B4 0.76(18) . . . . ?
B2 B3 B4 C1 33.75(14) . . . . ?
B2 B3 B4 B2 -62.8(2) . . . 2_556 ?
B2 B3 B4 B3 -100.77(16) . . . 2_556 ?
B2 B3 B4 B5 0.62(18) . . . . ?
B2 B4 B5 C1 134.22(18) 2_556 . . . ?
B2 B4 B5 B1 100.41(17) 2_556 . . . ?
B2 B4 B5 B1 37.92(15) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.4(2) . . . . ?
B3 C1 C2 C6 56.2(3) . . . . ?
B3 C1 B1 B1 -65.7(3) . . . 2_556 ?
B3 C1 B1 B2 37.01(18) . . . . ?
B3 C1 B1 B5 -2.5(2) . . . 2_556 ?
B3 C1 B1 B5 -105.55(18) . . . . ?
B3 C1 B2 B1 -141.87(17) . . . . ?
B3 C1 B2 B4 -39.39(14) . . . 2_556 ?
B3 C1 B2 B5 -102.18(17) . . . 2_556 ?
B3 C1 B4 B2 102.78(17) . . . 2_556 ?
B3 C1 B4 B3 39.53(14) . . . 2_556 ?
B3 C1 B4 B5 142.70(14) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B1 105.77(19) . . . . ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -36.01(14) . . . . ?
B3 B3 B4 C1 134.52(13) 2_556 . . . ?
B3 B3 B4 B2 37.95(12) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.39(12) 2_556 . . . ?
B3 B4 B5 C1 96.25(18) 2_556 . . . ?
B3 B4 B5 C1 32.95(13) . . . . ?
B3 B4 B5 B1 -0.86(16) . . . . ?
B3 B4 B5 B1 -0.05(18) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.35(18) . . . 2_556 ?
B3 B4 B5 B1 62.44(18) 2_556 . . . ?
B3 B4 B5 B2 -37.97(15) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.27(17) . . . 2_556 ?
B4 C1 C2 C3 165.49(18) . . . . ?
B4 C1 C2 C6 -15.9(3) . . . . ?
B4 C1 B1 B1 3.3(2) . . . 2_556 ?
B4 C1 B1 B2 106.01(18) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B1 B5 -36.55(16) . . . . ?
B4 C1 B2 B1 -104.90(17) . . . . ?
B4 C1 B2 B3 36.97(15) . . . . ?
B4 C1 B2 B4 -2.42(18) . . . 2_556 ?
B4 C1 B2 B5 -65.21(19) . . . 2_556 ?
B4 C1 B3 B2 -141.75(16) . . . . ?
B4 C1 B3 B3 -39.60(17) . . . 2_556 ?
B4 C1 B3 B4 -102.49(16) . . . 2_556 ?
B4 C1 B5 B1 141.79(14) . . . . ?
B4 C1 B5 B1 102.49(16) . . . 2_556 ?
B4 C1 B5 B2 39.78(16) . . . 2_556 ?
B4 B2 B3 C1 134.65(16) 2_556 . . . ?
B4 B2 B3 B3 37.66(18) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.75(16) 2_556 . . . ?
B4 B3 B4 C1 96.54(16) 2_556 . . . ?
B4 B3 B4 B2 0.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.41(17) 2_556 . . . ?
B5 C1 C2 C3 93.3(2) . . . . ?
B5 C1 C2 C6 -88.1(2) . . . . ?
B5 C1 B1 B1 39.88(17) . . . 2_556 ?
B5 C1 B1 B2 142.56(16) . . . . ?
B5 C1 B1 B5 103.07(16) . . . 2_556 ?
B5 C1 B2 B1 -36.16(15) . . . . ?
B5 C1 B2 B3 105.71(17) . . . . ?
B5 C1 B2 B4 66.32(19) . . . 2_556 ?
B5 C1 B2 B5 3.54(18) . . . 2_556 ?
B5 C1 B3 B2 -105.90(18) . . . . ?
B5 C1 B3 B3 -3.7(2) . . . 2_556 ?
B5 C1 B3 B4 -66.6(2) . . . 2_556 ?
B5 C1 B3 B4 35.86(16) . . . . ?
B5 C1 B4 B2 -39.92(16) . . . 2_556 ?
B5 C1 B4 B3 -142.70(14) . . . . ?
B5 C1 B4 B3 -103.17(16) . . . 2_556 ?
B5 B1 B2 C1 134.54(16) 2_556 . . . ?
B5 B1 B2 C1 33.18(14) . . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B3 100.98(18) 2_556 . . . ?
B5 B1 B2 B4 37.95(15) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.4(2) . . . 2_556 ?
B5 B1 B2 B5 -101.36(16) . . . 2_556 ?
B5 B1 B5 C1 -96.32(16) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.6(2) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.44(17) 2_556 . . . ?
B5 B2 B3 C1 97.03(17) 2_556 . . . ?
B5 B2 B3 B3 0.0(2) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.1(2) 2_556 . . . ?
B5 B2 B3 B4 -37.62(15) 2_556 . . 2_556 ?
