#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/46/7134604.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_7134604
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                 92.731(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7410(4)
_cell_length_b                   13.2729(4)
_cell_length_c                   17.2493(4)
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    230.02(11)
_cell_measurement_theta_max      72.3120
_cell_measurement_theta_min      4.7050
_cell_volume                     4285.85(19)
_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      230.02(11)
_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 0.977
_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      0.0182544000
_diffrn_orient_matrix_UB_12      -0.0742856000
_diffrn_orient_matrix_UB_13      0.0666619000
_diffrn_orient_matrix_UB_21      -0.0063905000
_diffrn_orient_matrix_UB_22      -0.0886084000
_diffrn_orient_matrix_UB_23      -0.0575720000
_diffrn_orient_matrix_UB_31      0.0799941000
_diffrn_orient_matrix_UB_32      0.0099590000
_diffrn_orient_matrix_UB_33      -0.0154143000
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_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       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.512
_diffrn_reflns_theta_min         4.083
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44342
_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         0.527
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0359
_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)+(0.0688P)²+2.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3352
_reflns_number_total             4153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_09_230_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134604
_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 1.940
_oxdiff_exptl_absorpt_empirical_full_min 0.573
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) 0.74957(2) 0.74571(2) 0.02066(12) Uani 1 1 d . . . . .
O1 O 0.44510(7) 0.64956(12) 0.83176(8) 0.0409(4) Uani 1 1 d . . . . .
O2 O 0.56434(7) 0.64102(11) 0.83541(8) 0.0367(3) Uani 1 1 d . . . . .
O3 O 0.44090(7) 0.85096(11) 0.66182(8) 0.0369(3) Uani 1 1 d . . . . .
O4 O 0.56024(7) 0.85804(12) 0.67179(8) 0.0400(3) Uani 1 1 d . . . . .
O5 O 0.24969(10) 1.00915(16) 0.41975(11) 0.0635(5) Uani 1 1 d . . . . .
N1 N 0.31209(9) 0.74888(10) 0.74486(10) 0.0262(4) Uani 1 1 d . . . . .
N2A N 0.2432(9) 0.9862(8) 0.5492(5) 0.060(2) Uani 0.563(6) 1 d D . P A 1
N2B N 0.2507(12) 1.0214(10) 0.5493(7) 0.070(4) Uani 0.437(6) 1 d D . P A 2
C1 C 0.08291(10) 0.75004(12) 0.74707(12) 0.0286(5) Uani 1 1 d . . . . .
C2 C 0.16336(11) 0.74958(13) 0.74563(13) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.20413(9) 0.81882(16) 0.78862(11) 0.0355(4) Uani 1 1 d . . . . .
H3 H 0.181752 0.867453 0.818765 0.043 Uiso 1 1 calc R U . . .
C4 C 0.27753(9) 0.81604(16) 0.78699(11) 0.0336(4) Uani 1 1 d . . . . .
H4 H 0.304371 0.863264 0.816673 0.040 Uiso 1 1 calc R U . . .
C5 C 0.27345(9) 0.68174(16) 0.70393(11) 0.0336(4) Uani 1 1 d . . . . .
H5 H 0.297378 0.633884 0.674522 0.040 Uiso 1 1 calc R U . . .
C6 C 0.19960(9) 0.67916(16) 0.70268(12) 0.0345(4) Uani 1 1 d . . . . .
H6 H 0.174221 0.630327 0.673100 0.041 Uiso 1 1 calc R U . . .
C7 C 0.50408(10) 0.62103(14) 0.86083(10) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.50227(9) 0.55810(14) 0.93299(10) 0.0270(4) Uani 1 1 d . . . . .
C9 C 0.43984(10) 0.55071(17) 0.97278(11) 0.0355(5) Uani 1 1 d . . . . .
H9 H 0.398704 0.585235 0.954175 0.043 Uiso 1 1 calc R U . . .
C10 C 0.43739(10) 0.49342(16) 1.03920(11) 0.0346(5) Uani 1 1 d . . . . .
H10 H 0.394809 0.489235 1.065699 0.042 Uiso 1 1 calc R U . . .
C11 C 0.50065(10) 0.87907(14) 0.63941(10) 0.0290(4) Uani 1 1 d . . . . .
C12 C 0.50045(9) 0.94200(14) 0.56743(10) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.56387(10) 0.96625(17) 0.53388(12) 0.0382(5) Uani 1 1 d . . . . .
H13 H 0.607507 0.943699 0.556773 0.046 Uiso 1 1 calc R U . . .
C14 C 0.56333(10) 1.02347(17) 0.46690(12) 0.0387(5) Uani 1 1 d . . . . .
H14 H 0.606665 1.039127 0.444388 0.046 Uiso 1 1 calc R U . . .
C15A C 0.2497(2) 1.0382(6) 0.4875(4) 0.0542(15) Uani 0.563(6) 1 d D . P A 1
H15A H 0.255265 1.107992 0.494891 0.065 Uiso 0.563(6) 1 calc R U P A 1
C15B C 0.2462(3) 0.9753(7) 0.4841(4) 0.0497(17) Uani 0.437(6) 1 d D . P A 2
H15B H 0.239326 0.905292 0.486870 0.060 Uiso 0.437(6) 1 calc R U P A 2
C16A C 0.2475(8) 1.0282(7) 0.6276(6) 0.093(3) Uani 0.563(6) 1 d D . P A 1
H16A H 0.204730 1.010700 0.654077 0.139 Uiso 0.563(6) 1 calc R U P A 1
H16B H 0.251769 1.100898 0.624737 0.139 Uiso 0.563(6) 1 calc R U P A 1
H16C H 0.289027 1.000793 0.656068 0.139 Uiso 0.563(6) 1 calc R U P A 1
C16B C 0.2414(10) 0.9731(9) 0.6243(8) 0.091(4) Uani 0.437(6) 1 d D . P A 2
H16D H 0.284256 0.982510 0.657327 0.136 Uiso 0.437(6) 1 calc R U P A 2
H16E H 0.232836 0.901654 0.616613 0.136 Uiso 0.437(6) 1 calc R U P A 2
H16F H 0.200998 1.003103 0.648807 0.136 Uiso 0.437(6) 1 calc R U P A 2
C17A C 0.2378(3) 0.8761(5) 0.5421(4) 0.095(2) Uani 0.563(6) 1 d D . P A 1
H17A H 0.275362 0.844777 0.574388 0.142 Uiso 0.563(6) 1 calc R U P A 1
H17B H 0.242972 0.856807 0.488382 0.142 Uiso 0.563(6) 1 calc R U P A 1
H17C H 0.191653 0.854075 0.558708 0.142 Uiso 0.563(6) 1 calc R U P A 1
C17B C 0.2594(4) 1.1303(6) 0.5490(5) 0.091(3) Uani 0.437(6) 1 d D . P A 2
H17D H 0.256993 1.154646 0.495957 0.136 Uiso 0.437(6) 1 calc R U P A 2
H17E H 0.305347 1.147759 0.573634 0.136 Uiso 0.437(6) 1 calc R U P A 2
H17F H 0.221597 1.161180 0.577383 0.136 Uiso 0.437(6) 1 calc R U P A 2
B1 B 0.04149(12) 0.85864(19) 0.77523(17) 0.0439(6) Uani 1 1 d . . . . .
H1 H 0.069562 0.929721 0.791569 0.053 Uiso 1 1 calc R U . . .
B2 B 0.04661(14) 0.75095(19) 0.83596(16) 0.0439(7) Uani 1 1 d . . . . .
H2 H 0.078142 0.751550 0.892084 0.053 Uiso 1 1 calc R U . . .
B3 B 0.04180(12) 0.64191(19) 0.77524(18) 0.0442(6) Uani 1 1 d . . . . .
H3A H 0.070045 0.570962 0.791551 0.053 Uiso 1 1 calc R U . . .
B4 B 0.03395(11) 0.6838(2) 0.67753(16) 0.0442(6) Uani 1 1 d . . . . .
H4A H 0.057058 0.640269 0.629833 0.053 Uiso 1 1 calc R U . . .
B5 B 0.03450(12) 0.8170(2) 0.67747(16) 0.0438(6) Uani 1 1 d . . . . .
H5A H 0.058192 0.860242 0.630006 0.053 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 77.32(4) . 2_656 ?
O1 Zn1 O2 90.52(6) . 2_656 ?
O1 Zn1 O4 85.87(7) . 2_656 ?
O1 Zn1 N1 100.67(6) . . ?
O2 Zn1 Zn1 82.66(4) 2_656 2_656 ?
O2 Zn1 O4 162.94(6) 2_656 2_656 ?
O2 Zn1 N1 98.89(6) 2_656 . ?
O3 Zn1 Zn1 79.80(4) . 2_656 ?
O3 Zn1 O1 157.11(6) . . ?
O3 Zn1 O2 86.88(7) . 2_656 ?
O3 Zn1 O4 89.99(6) . 2_656 ?
O3 Zn1 N1 102.20(6) . . ?
O4 Zn1 Zn1 80.29(4) 2_656 2_656 ?
O4 Zn1 N1 98.16(6) 2_656 . ?
N1 Zn1 Zn1 177.51(5) . 2_656 ?
C7 O1 Zn1 130.56(12) . . ?
C7 O2 Zn1 122.47(12) . 2_656 ?
C11 O3 Zn1 127.57(12) . . ?
C11 O4 Zn1 125.60(12) . 2_656 ?
C4 N1 Zn1 120.24(12) . . ?
C5 N1 Zn1 121.74(12) . . ?
C5 N1 C4 118.01(16) . . ?
C15A N2A C16A 124.1(10) . . ?
C15A N2A C17A 118.4(9) . . ?
C16A N2A C17A 117.2(7) . . ?
C15B N2B C16B 124.3(12) . . ?
C15B N2B C17B 118.4(11) . . ?
C17B N2B C16B 117.2(9) . . ?
C2 C1 B1 118.24(15) . . ?
C2 C1 B2 117.13(18) . . ?
C2 C1 B3 117.73(15) . . ?
C2 C1 B4 119.17(16) . . ?
C2 C1 B5 119.04(16) . . ?
B2 C1 B1 62.31(15) . . ?
B2 C1 B3 63.03(15) . . ?
B2 C1 B4 114.11(16) . . ?
B2 C1 B5 113.85(16) . . ?
B3 C1 B1 114.08(18) . . ?
B3 C1 B4 62.35(15) . . ?
B3 C1 B5 113.74(16) . . ?
B4 C1 B1 113.17(16) . . ?
B4 C1 B5 61.95(17) . . ?
B5 C1 B1 62.16(15) . . ?
C3 C2 C1 120.91(17) . . ?
C3 C2 C6 117.38(18) . . ?
C6 C2 C1 121.70(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.63(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 119.27(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.93(17) . . ?
O1 C7 C8 116.54(16) . . ?
O2 C7 C8 117.53(16) . . ?
C9 C8 C7 120.15(16) . . ?
C10 C8 C7 120.73(16) 5_667 . ?
C10 C8 C9 119.12(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.83(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 120.05(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 116.95(16) . . ?
O4 C11 O3 125.65(17) . . ?
O4 C11 C12 117.40(16) . . ?
C13 C12 C11 120.55(16) . . ?
C13 C12 C14 118.98(17) . 5_676 ?
C14 C12 C11 120.47(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.69(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.7(9) . . ?
O5 C15A H15A 115.7 . . ?
N2A C15A H15A 115.7 . . ?
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 105.23(16) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.53(14) . . ?
C1 B1 B5 104.67(18) . 2_556 ?
C1 B1 B5 58.90(14) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.46(15) 2_556 . ?
B1 B1 B5 60.14(18) 2_556 . ?
B1 B1 B5 60.72(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.05(18) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.2 2_556 . ?
B5 B1 B2 59.72(16) 2_556 . ?
B5 B1 B5 108.50(18) 2_556 . ?
C1 B2 B1 59.16(13) . . ?
C1 B2 H2 124.4 . . ?
C1 B2 B3 58.58(13) . . ?
C1 B2 B4 104.71(18) . 2_556 ?
C1 B2 B5 105.31(18) . 2_556 ?
B1 B2 H2 121.4 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.98(18) 2_556 . ?
B4 B2 H2 122.5 2_556 . ?
B4 B2 B3 59.53(14) 2_556 . ?
B4 B2 B5 60.30(17) 2_556 2_556 ?
B5 B2 B1 59.90(14) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.88(18) 2_556 . ?
C1 B3 B2 58.39(14) . . ?
C1 B3 B3 105.22(16) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.52(18) . 2_556 ?
C1 B3 B4 59.02(14) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 108.04(15) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.82(18) 2_556 . ?
B3 B3 B4 60.61(16) 2_556 2_556 ?
B4 B3 B2 59.47(16) 2_556 . ?
B4 B3 B2 107.62(18) . . ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.6 . . ?
B4 B3 B4 107.97(17) 2_556 . ?
C1 B4 B2 105.05(17) . 2_556 ?
C1 B4 B3 104.73(18) . 2_556 ?
C1 B4 B3 58.63(13) . . ?
C1 B4 H4A 124.7 . . ?
C1 B4 B5 59.03(13) . . ?
B2 B4 B3 108.43(18) 2_556 . ?
B2 B4 B3 61.00(14) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.88(14) 2_556 . ?
B3 B4 B3 59.57(17) 2_556 . ?
B3 B4 H4A 121.6 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.71(16) 2_556 . ?
B5 B4 B3 108.27(17) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.94(13) . . ?
C1 B5 B1 104.49(18) . 2_556 ?
C1 B5 B2 104.98(17) . 2_556 ?
C1 B5 B4 59.02(13) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.14(17) 2_556 . ?
B1 B5 B4 107.97(15) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 60.38(14) 2_556 2_556 ?
B2 B5 B1 107.74(17) 2_556 . ?
B2 B5 B4 59.81(14) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.15(17) . . ?
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 2.9366(4) 2_656 ?
Zn1 O1 2.0241(13) . ?
Zn1 O2 2.0343(13) 2_656 ?
Zn1 O3 2.0215(13) . ?
Zn1 O4 2.0415(13) 2_656 ?
Zn1 N1 2.0510(18) . ?
O1 C7 1.251(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.230(7) . ?
O5 C15B 1.201(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.330(2) . ?
N2A C15A 1.280(10) . ?
N2A C16A 1.461(10) . ?
N2A C17A 1.469(11) . ?
N2B C15B 1.280(12) . ?
N2B C16B 1.462(11) . ?
N2B C17B 1.455(12) . ?
C1 C2 1.509(3) . ?
C1 B1 1.718(3) . ?
C1 B2 1.707(3) . ?
C1 B3 1.710(3) . ?
C1 B4 1.717(3) . ?
C1 B5 1.718(3) . ?
C2 C3 1.387(3) . ?
C2 C6 1.390(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.501(2) . ?
C8 C9 1.388(2) . ?
C8 C10 1.387(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.496(2) . ?
C12 C13 1.384(3) . ?
C12 C14 1.386(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.382(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 1.746(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.772(4) . ?
B1 B5 1.764(3) 2_556 ?
B1 B5 1.774(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.786(4) . ?
B2 B4 1.759(4) 2_556 ?
B2 B5 1.760(4) 2_556 ?
B3 B3 1.756(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.760(3) 2_556 ?
B3 B4 1.774(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 -9.1(3) . . . . ?
Zn1 O1 C7 C8 170.29(13) . . . . ?
Zn1 O2 C7 O1 13.6(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.80(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.2(3) . . . . ?
Zn1 O3 C11 C12 170.02(12) . . . . ?
Zn1 O4 C11 O3 14.1(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.20(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.89(16) . . . . ?
Zn1 N1 C5 C6 179.60(16) . . . . ?
O1 C7 C8 C9 -12.7(3) . . . . ?
O1 C7 C8 C10 167.20(18) . . . 5_667 ?
O2 C7 C8 C9 166.71(19) . . . . ?
O2 C7 C8 C10 -13.4(3) . . . 5_667 ?
O3 C11 C12 C13 -172.52(19) . . . . ?
O3 C11 C12 C14 7.2(3) . . . 5_676 ?
O4 C11 C12 C13 6.8(3) . . . . ?
O4 C11 C12 C14 -173.49(19) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.26(19) . . . . ?
C1 C2 C6 C5 -179.50(19) . . . . ?
C1 B1 B2 B3 -33.83(15) . . . . ?
C1 B1 B2 B4 -96.73(19) . . . 2_556 ?
C1 B1 B2 B5 -134.54(18) . . . 2_556 ?
C1 B1 B5 B1 134.43(14) . . . 2_556 ?
C1 B1 B5 B2 97.14(19) . . . 2_556 ?
C1 B1 B5 B4 33.92(13) . . . . ?
C1 B2 B3 B3 -97.1(2) . . . 2_556 ?
C1 B2 B3 B4 -134.80(18) . . . 2_556 ?
C1 B2 B3 B4 -33.94(15) . . . . ?
C1 B3 B4 B2 -96.74(19) . . . 2_556 ?
C1 B3 B4 B3 -134.70(14) . . . 2_556 ?
C1 B3 B4 B5 -33.28(13) . . . . ?
C1 B4 B5 B1 -33.89(13) . . . . ?
C1 B4 B5 B1 -96.43(19) . . . 2_556 ?
C1 B4 B5 B2 -134.27(19) . . . 2_556 ?
C2 C1 B1 B1 149.8(2) . . . 2_556 ?
C2 C1 B1 B2 -107.6(2) . . . . ?
C2 C1 B1 B5 -147.14(19) . . . 2_556 ?
C2 C1 B1 B5 109.8(2) . . . . ?
C2 C1 B2 B1 109.36(17) . . . . ?
C2 C1 B2 B3 -109.02(17) . . . . ?
C2 C1 B2 B4 -148.23(16) . . . 2_556 ?
C2 C1 B2 B5 149.10(16) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.8(2) . . . 2_556 ?
C2 C1 B3 B4 -110.3(2) . . . . ?
C2 C1 B3 B4 147.25(19) . . . 2_556 ?
C2 C1 B4 B2 -149.32(18) . . . 2_556 ?
C2 C1 B4 B3 108.00(19) . . . . ?
C2 C1 B4 B3 147.33(17) . . . 2_556 ?
C2 C1 B4 B5 -109.42(19) . . . . ?
C2 C1 B5 B1 -108.59(18) . . . . ?
C2 C1 B5 B1 -147.87(17) . . . 2_556 ?
C2 C1 B5 B2 149.47(18) . . . 2_556 ?
C2 C1 B5 B4 109.62(19) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.7(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.4(3) . . . . ?
C7 C8 C9 C10 -179.86(19) . . . . ?
C8 C9 C10 C8 -0.2(4) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C12 0.4(4) . . . 5_676 ?
C14 C12 C13 C14 -0.4(4) 5_676 . . . ?
C16A N2A C15A O5 176.8(11) . . . . ?
C16B N2B C15B O5 176.2(14) . . . . ?
C17A N2A C15A O5 2.9(19) . . . . ?
C17B N2B C15B O5 2(3) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.2(2) . . . . ?
B1 C1 B2 B3 141.62(18) . . . . ?
B1 C1 B2 B4 102.41(18) . . . 2_556 ?
B1 C1 B2 B5 39.74(16) . . . 2_556 ?
B1 C1 B3 B2 -37.02(19) . . . . ?
B1 C1 B3 B3 65.1(3) . . . 2_556 ?
B1 C1 B3 B4 104.6(2) . . . . ?
B1 C1 B3 B4 2.1(3) . . . 2_556 ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -106.1(2) . . . . ?
B1 C1 B4 B3 -66.7(2) . . . 2_556 ?
B1 C1 B4 B5 36.51(16) . . . . ?
B1 C1 B5 B1 -39.28(15) . . . 2_556 ?
B1 C1 B5 B2 -101.94(19) . . . 2_556 ?
B1 C1 B5 B4 -141.79(15) . . . . ?
B1 B1 B2 C1 96.9(2) 2_556 . . . ?
B1 B1 B2 B3 63.1(3) 2_556 . . . ?
B1 B1 B2 B4 0.2(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.6(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.43(14) 2_556 . . . ?
B1 B1 B5 B2 -37.30(14) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.51(13) 2_556 . . . ?
B1 B2 B3 C1 34.06(15) . . . . ?
B1 B2 B3 B3 -63.0(3) . . . 2_556 ?
B1 B2 B3 B4 -100.74(19) . . . 2_556 ?
B1 B2 B3 B4 0.1(2) . . . . ?
B2 C1 C2 C3 -50.4(3) . . . . ?
B2 C1 C2 C6 128.3(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -142.53(17) . . . . ?
B2 C1 B1 B5 -39.51(17) . . . 2_556 ?
B2 C1 B3 B3 102.1(2) . . . 2_556 ?
B2 C1 B3 B4 39.15(17) . . . 2_556 ?
B2 C1 B3 B4 141.64(17) . . . . ?
B2 C1 B4 B2 65.4(2) . . . 2_556 ?
B2 C1 B4 B3 2.0(2) . . . 2_556 ?
B2 C1 B4 B3 -37.30(17) . . . . ?
B2 C1 B4 B5 105.27(17) . . . . ?
B2 C1 B5 B1 36.09(17) . . . . ?
B2 C1 B5 B1 -3.2(2) . . . 2_556 ?
B2 C1 B5 B2 -65.9(2) . . . 2_556 ?
B2 C1 B5 B4 -105.70(17) . . . . ?
B2 B1 B5 C1 -33.08(15) . . . . ?
B2 B1 B5 B1 101.35(17) . . . 2_556 ?
B2 B1 B5 B2 64.1(2) . . . 2_556 ?
B2 B1 B5 B4 0.85(19) . . . . ?
B2 B3 B4 C1 33.68(15) . . . . ?
B2 B3 B4 B2 -63.1(2) . . . 2_556 ?
B2 B3 B4 B3 -101.02(17) . . . 2_556 ?
B2 B3 B4 B5 0.39(19) . . . . ?
B2 B4 B5 C1 134.27(19) 2_556 . . . ?
B2 B4 B5 B1 37.84(17) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.38(19) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 56.2(3) . . . . ?
B3 C1 B1 B1 -65.3(3) . . . 2_556 ?
B3 C1 B1 B2 37.30(19) . . . . ?
B3 C1 B1 B5 -2.2(3) . . . 2_556 ?
B3 C1 B1 B5 -105.2(2) . . . . ?
B3 C1 B2 B1 -141.62(18) . . . . ?
B3 C1 B2 B4 -39.22(16) . . . 2_556 ?
B3 C1 B2 B5 -101.88(19) . . . 2_556 ?
B3 C1 B4 B2 102.68(19) . . . 2_556 ?
B3 C1 B4 B3 39.32(15) . . . 2_556 ?
B3 C1 B4 B5 142.57(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 -36.02(16) . . . . ?
B3 B3 B4 C1 134.70(14) 2_556 . . . ?
B3 B3 B4 B2 37.96(14) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.41(13) 2_556 . . . ?
B3 B4 B5 C1 33.13(13) . . . . ?
B3 B4 B5 C1 96.3(2) 2_556 . . . ?
B3 B4 B5 B1 62.4(2) 2_556 . . . ?
B3 B4 B5 B1 -63.3(2) . . . 2_556 ?
B3 B4 B5 B1 -0.77(17) . . . . ?
B3 B4 B5 B1 -0.1(2) 2_556 . . 2_556 ?
B3 B4 B5 B2 -37.97(17) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.15(19) . . . 2_556 ?
B4 C1 C2 C3 165.3(2) . . . . ?
B4 C1 C2 C6 -15.9(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.10(19) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B1 B5 -36.43(17) . . . . ?
B4 C1 B2 B1 -104.59(18) . . . . ?
B4 C1 B2 B3 37.03(17) . . . . ?
B4 C1 B2 B4 -2.2(2) . . . 2_556 ?
B4 C1 B2 B5 -64.9(2) . . . 2_556 ?
B4 C1 B3 B2 -141.64(17) . . . . ?
B4 C1 B3 B3 -39.6(2) . . . 2_556 ?
B4 C1 B3 B4 -102.49(18) . . . 2_556 ?
B4 C1 B5 B1 141.79(15) . . . . ?
B4 C1 B5 B1 102.51(18) . . . 2_556 ?
B4 C1 B5 B2 39.85(18) . . . 2_556 ?
B4 B2 B3 C1 134.80(18) 2_556 . . . ?
B4 B2 B3 B3 37.7(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.87(17) 2_556 . . . ?
B4 B3 B4 C1 96.47(18) 2_556 . . . ?
B4 B3 B4 B2 -0.3(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.2(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.18(19) 2_556 . . . ?
B5 C1 C2 C3 93.1(3) . . . . ?
B5 C1 C2 C6 -88.1(2) . . . . ?
B5 C1 B1 B1 39.93(19) . . . 2_556 ?
B5 C1 B1 B2 142.53(17) . . . . ?
B5 C1 B1 B5 103.01(18) . . . 2_556 ?
B5 C1 B2 B1 -36.03(17) . . . . ?
B5 C1 B2 B3 105.59(18) . . . . ?
B5 C1 B2 B4 66.4(2) . . . 2_556 ?
B5 C1 B2 B5 3.7(2) . . . 2_556 ?
B5 C1 B3 B2 -105.77(19) . . . . ?
B5 C1 B3 B3 -3.7(3) . . . 2_556 ?
B5 C1 B3 B4 35.87(17) . . . . ?
B5 C1 B3 B4 -66.6(2) . . . 2_556 ?
B5 C1 B4 B2 -39.89(18) . . . 2_556 ?
B5 C1 B4 B3 -142.57(15) . . . . ?
B5 C1 B4 B3 -103.25(18) . . . 2_556 ?
B5 B1 B2 C1 134.54(18) 2_556 . . . ?
B5 B1 B2 C1 33.23(15) . . . . ?
B5 B1 B2 B3 100.71(19) 2_556 . . . ?
B5 B1 B2 B3 -0.6(2) . . . . ?
B5 B1 B2 B4 37.80(18) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.5(2) . . . 2_556 ?
B5 B1 B2 B5 -101.31(17) . . . 2_556 ?
B5 B1 B5 C1 -96.32(18) 2_556 . . . ?
B5 B1 B5 B1 38.1(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.8(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.40(19) 2_556 . . . ?
B5 B2 B3 C1 97.35(19) 2_556 . . . ?
B5 B2 B3 B3 0.2(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.4(2) 2_556 . . . ?
B5 B2 B3 B4 -37.46(17) 2_556 . . 2_556 ?
