#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:58:29 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300427 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134602.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_7134602
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                 93.134(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7454(4)
_cell_length_b                   13.2104(3)
_cell_length_c                   17.2938(4)
_cell_measurement_reflns_used    5013
_cell_measurement_temperature    170.01(19)
_cell_measurement_theta_max      72.1820
_cell_measurement_theta_min      4.7190
_cell_volume                     4276.13(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      170.01(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_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      -0.0201406000
_diffrn_orient_matrix_UB_12      -0.0699805000
_diffrn_orient_matrix_UB_13      -0.0690407000
_diffrn_orient_matrix_UB_21      0.0051633000
_diffrn_orient_matrix_UB_22      -0.0925134000
_diffrn_orient_matrix_UB_23      0.0542203000
_diffrn_orient_matrix_UB_31      -0.0796543000
_diffrn_orient_matrix_UB_32      0.0115837000
_diffrn_orient_matrix_UB_33      0.0159647000
_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  0.0252
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_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            20096
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.317
_diffrn_reflns_theta_min         4.096
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52610
_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    1.403
_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         0.853
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0369
_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)+(0.0736P)²+2.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3470
_reflns_number_total             4134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_03_170_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134602
_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
 N2A-C16A \\sim N2B-C16B \\sim N2A-C17A \\sim N2B-C17B
 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 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.685
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 0.42150(2) 0.74948(2) 0.74514(2) 0.01722(12) Uani 1 1 d . . . . .
O1 O 0.44578(7) 0.64967(12) 0.83115(8) 0.0344(3) Uani 1 1 d . . . . .
O2 O 0.56515(7) 0.64003(11) 0.83576(8) 0.0304(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85094(11) 0.66155(8) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.56042(7) 0.85898(11) 0.67252(8) 0.0335(3) Uani 1 1 d . . . . .
O5 O 0.24955(9) 1.01043(14) 0.42029(10) 0.0485(4) Uani 1 1 d . . . . .
N1 N 0.31222(9) 0.74865(10) 0.74441(10) 0.0219(4) Uani 1 1 d . . . . .
N2A N 0.2436(7) 0.9855(6) 0.5498(4) 0.0442(18) Uani 0.584(5) 1 d D . P A 1
N2B N 0.2495(10) 1.0211(8) 0.5495(6) 0.051(3) Uani 0.416(5) 1 d D . P A 2
C1 C 0.08289(10) 0.74984(12) 0.74685(12) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.16323(11) 0.74947(12) 0.74516(13) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.20446(9) 0.81903(15) 0.78829(11) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.182058 0.868237 0.818858 0.035 Uiso 1 1 calc R U . . .
C4 C 0.27781(9) 0.81644(15) 0.78661(10) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.305112 0.864495 0.816461 0.033 Uiso 1 1 calc R U . . .
C5 C 0.27319(9) 0.68063(14) 0.70343(10) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.297209 0.631881 0.673954 0.032 Uiso 1 1 calc R U . . .
C6 C 0.19936(9) 0.67816(15) 0.70211(11) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.173490 0.628584 0.672289 0.034 Uiso 1 1 calc R U . . .
C7 C 0.50470(10) 0.62050(14) 0.86084(10) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.50255(9) 0.55804(14) 0.93284(10) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.44012(10) 0.55231(16) 0.97240(11) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.398903 0.588219 0.953368 0.035 Uiso 1 1 calc R U . . .
C10 C 0.43718(10) 0.49510(15) 1.03903(11) 0.0282(4) Uani 1 1 d . . . . .
H10 H 0.394211 0.491967 1.065621 0.034 Uiso 1 1 calc R U . . .
C11 C 0.50073(9) 0.87955(14) 0.63962(10) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.50041(9) 0.94207(14) 0.56753(10) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.56397(10) 0.96471(16) 0.53362(11) 0.0297(4) Uani 1 1 d . . . . .
H13 H 0.608000 0.940885 0.556617 0.036 Uiso 1 1 calc R U . . .
C14 C 0.56348(10) 1.02166(16) 0.46666(12) 0.0307(4) Uani 1 1 d . . . . .
H14 H 0.607208 1.036245 0.443693 0.037 Uiso 1 1 calc R U . . .
C15A C 0.24973(18) 1.0389(5) 0.4879(3) 0.0392(11) Uani 0.584(5) 1 d D . P A 1
H15A H 0.255059 1.109770 0.495711 0.047 Uiso 0.584(5) 1 calc R U P A 1
C15B C 0.2457(3) 0.9738(6) 0.4836(4) 0.0407(16) Uani 0.416(5) 1 d D . P A 2
H15B H 0.239116 0.902587 0.485629 0.049 Uiso 0.416(5) 1 calc R U P A 2
C16A C 0.2473(5) 1.0278(6) 0.6277(5) 0.074(2) Uani 0.584(5) 1 d D . P A 1
H16A H 0.203842 1.009849 0.653726 0.111 Uiso 0.584(5) 1 calc R U P A 1
H16B H 0.251283 1.101659 0.624781 0.111 Uiso 0.584(5) 1 calc R U P A 1
H16C H 0.289067 1.000389 0.657131 0.111 Uiso 0.584(5) 1 calc R U P A 1
C16B C 0.2401(7) 0.9720(8) 0.6232(7) 0.076(3) Uani 0.416(5) 1 d D . P A 2
H16D H 0.284682 0.976267 0.655381 0.114 Uiso 0.416(5) 1 calc R U P A 2
H16E H 0.227518 0.900791 0.614427 0.114 Uiso 0.416(5) 1 calc R U P A 2
H16F H 0.201771 1.005832 0.649622 0.114 Uiso 0.416(5) 1 calc R U P A 2
C17A C 0.2377(3) 0.8759(4) 0.5434(3) 0.0727(16) Uani 0.584(5) 1 d D . P A 1
H17A H 0.279652 0.844281 0.569708 0.109 Uiso 0.584(5) 1 calc R U P A 1
H17B H 0.235139 0.856546 0.488620 0.109 Uiso 0.584(5) 1 calc R U P A 1
H17C H 0.194427 0.853223 0.567542 0.109 Uiso 0.584(5) 1 calc R U P A 1
C17B C 0.2597(4) 1.1299(6) 0.5505(5) 0.071(2) Uani 0.416(5) 1 d D . P A 2
H17D H 0.262056 1.154757 0.497265 0.107 Uiso 0.416(5) 1 calc R U P A 2
H17E H 0.304360 1.146303 0.579930 0.107 Uiso 0.416(5) 1 calc R U P A 2
H17F H 0.219610 1.162305 0.574872 0.107 Uiso 0.416(5) 1 calc R U P A 2
B1 B 0.04174(11) 0.85909(18) 0.77519(15) 0.0323(5) Uani 1 1 d . . . . .
H1 H 0.070240 0.931103 0.791612 0.039 Uiso 1 1 calc R U . . .
B2 B 0.04720(13) 0.75039(16) 0.83607(15) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.079328 0.750774 0.892606 0.037 Uiso 1 1 calc R U . . .
B3 B 0.04223(11) 0.64089(18) 0.77513(15) 0.0323(5) Uani 1 1 d . . . . .
H3A H 0.071058 0.569079 0.791396 0.039 Uiso 1 1 calc R U . . .
B4 B 0.03342(11) 0.68288(19) 0.67728(14) 0.0321(5) Uani 1 1 d . . . . .
H4A H 0.056310 0.638637 0.629264 0.038 Uiso 1 1 calc R U . . .
B5 B 0.03402(11) 0.81733(19) 0.67708(14) 0.0327(5) Uani 1 1 d . . . . .
H5A H 0.057476 0.861266 0.629238 0.039 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 76.90(4) . 2_656 ?
O1 Zn1 O2 90.64(6) . 2_656 ?
O1 Zn1 O4 85.81(7) . 2_656 ?
O1 Zn1 N1 100.72(6) . . ?
O2 Zn1 Zn1 83.05(4) 2_656 2_656 ?
O2 Zn1 O4 163.42(6) 2_656 2_656 ?
O2 Zn1 N1 98.77(6) 2_656 . ?
O3 Zn1 Zn1 79.73(4) . 2_656 ?
O3 Zn1 O1 156.63(6) . . ?
O3 Zn1 O2 86.89(7) . 2_656 ?
O3 Zn1 O4 89.97(6) . 2_656 ?
O3 Zn1 N1 102.63(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 97.80(6) 2_656 . ?
N1 Zn1 Zn1 177.06(5) . 2_656 ?
C7 O1 Zn1 131.32(12) . . ?
C7 O2 Zn1 121.84(12) . 2_656 ?
C11 O3 Zn1 127.77(12) . . ?
C11 O4 Zn1 125.29(12) . 2_656 ?
C4 N1 Zn1 120.22(12) . . ?
C5 N1 Zn1 121.66(12) . . ?
C5 N1 C4 118.11(16) . . ?
C15A N2A C16A 123.7(8) . . ?
C15A N2A C17A 119.3(7) . . ?
C17A N2A C16A 116.8(6) . . ?
C15B N2B C16B 123.6(10) . . ?
C15B N2B C17B 119.2(10) . . ?
C16B N2B C17B 117.1(9) . . ?
C2 C1 B1 118.17(14) . . ?
C2 C1 B2 117.17(17) . . ?
C2 C1 B3 117.61(14) . . ?
C2 C1 B4 119.01(16) . . ?
C2 C1 B5 118.78(16) . . ?
B1 C1 B4 113.39(15) . . ?
B1 C1 B5 62.35(13) . . ?
B2 C1 B1 62.42(13) . . ?
B2 C1 B4 114.13(15) . . ?
B2 C1 B5 114.15(15) . . ?
B3 C1 B1 114.22(17) . . ?
B3 C1 B2 62.93(13) . . ?
B3 C1 B4 62.41(13) . . ?
B3 C1 B5 114.01(15) . . ?
B4 C1 B5 62.05(15) . . ?
C3 C2 C1 120.91(17) . . ?
C3 C2 C6 117.36(18) . . ?
C6 C2 C1 121.71(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.88(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.55(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 119.23(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.75(17) . . ?
O1 C7 C8 116.58(16) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.10(16) . . ?
C9 C8 C10 119.26(17) . 5_667 ?
C10 C8 C7 120.65(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.90(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.1 5_667 . ?
C9 C10 C8 119.85(17) . 5_667 ?
C9 C10 H10 120.1 . . ?
O3 C11 C12 116.95(16) . . ?
O4 C11 O3 125.67(17) . . ?
O4 C11 C12 117.37(16) . . ?
C13 C12 C11 120.43(16) . . ?
C13 C12 C14 118.99(17) . 5_676 ?
C14 C12 C11 120.57(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.68(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.7(7) . . ?
O5 C15A H15A 115.6 . . ?
N2A C15A H15A 115.6 . . ?
O5 C15B N2B 127.0(9) . . ?
O5 C15B H15B 116.5 . . ?
N2B C15B H15B 116.5 . . ?
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 105.13(14) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.64(13) . . ?
C1 B1 B5 104.78(16) . 2_556 ?
C1 B1 B5 58.91(13) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.39(14) 2_556 . ?
B1 B1 B5 60.13(16) 2_556 . ?
B1 B1 B5 60.87(14) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.20(16) . . ?
B5 B1 H1 121.1 . . ?
B5 B1 H1 122.0 2_556 . ?
B5 B1 B2 59.62(14) 2_556 . ?
B5 B1 B5 108.79(16) 2_556 . ?
C1 B2 B1 58.94(12) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.46(12) . . ?
C1 B2 B4 104.74(16) . 2_556 ?
C1 B2 B5 105.22(16) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.72(18) . . ?
B3 B2 H2 121.7 . . ?
B4 B2 B1 108.07(17) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.74(13) 2_556 . ?
B4 B2 B5 60.54(15) 2_556 2_556 ?
B5 B2 B1 59.89(13) 2_556 . ?
B5 B2 H2 121.9 2_556 . ?
B5 B2 B3 108.21(17) 2_556 . ?
C1 B3 B2 58.60(13) . . ?
C1 B3 B3 105.12(14) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.49(16) . 2_556 ?
C1 B3 B4 59.08(13) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 107.86(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.82(15) 2_556 . ?
B3 B3 B4 60.53(14) 2_556 2_556 ?
B4 B3 B2 59.28(14) 2_556 . ?
B4 B3 B2 107.88(16) . . ?
B4 B3 H3A 122.5 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.04(16) 2_556 . ?
C1 B4 B2 104.90(16) . 2_556 ?
C1 B4 B3 104.54(16) . 2_556 ?
C1 B4 B3 58.51(12) . . ?
C1 B4 H4A 124.9 . . ?
C1 B4 B5 58.99(11) . . ?
B2 B4 B3 108.49(16) 2_556 . ?
B2 B4 B3 60.97(13) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.89(12) 2_556 . ?
B3 B4 B3 59.64(15) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 B5 108.67(14) 2_556 . ?
B5 B4 B3 108.26(15) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.75(12) . . ?
C1 B5 B1 104.14(16) . 2_556 ?
C1 B5 B2 104.64(16) . 2_556 ?
C1 B5 B4 58.96(12) . . ?
C1 B5 H5A 124.8 . . ?
B1 B5 B1 59.00(15) 2_556 . ?
B1 B5 B4 107.79(14) 2_556 . ?
B1 B5 H5A 122.7 2_556 . ?
B1 B5 H5A 121.9 . . ?
B2 B5 B1 60.49(13) 2_556 2_556 ?
B2 B5 B1 107.60(16) 2_556 . ?
B2 B5 B4 59.58(12) 2_556 . ?
B2 B5 H5A 122.4 2_556 . ?
B4 B5 B1 107.92(15) . . ?
B4 B5 H5A 121.5 . . ?
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 2.9387(4) 2_656 ?
Zn1 O1 2.0209(13) . ?
Zn1 O2 2.0368(13) 2_656 ?
Zn1 O3 2.0189(13) . ?
Zn1 O4 2.0450(13) 2_656 ?
Zn1 N1 2.0479(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.262(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.228(5) . ?
O5 C15B 1.203(7) . ?
N1 C4 1.342(2) . ?
N1 C5 1.337(2) . ?
N2A C15A 1.293(8) . ?
N2A C16A 1.457(8) . ?
N2A C17A 1.455(8) . ?
N2B C15B 1.298(11) . ?
N2B C16B 1.449(11) . ?
N2B C17B 1.450(11) . ?
C1 C2 1.508(3) . ?
C1 B1 1.720(3) . ?
C1 B2 1.715(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.723(3) . ?
C1 B5 1.723(3) . ?
C2 C3 1.391(3) . ?
C2 C6 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.395(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(2) . ?
C12 C13 1.389(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 1.749(4) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.780(3) . ?
B1 B5 1.769(3) 2_556 ?
B1 B5 1.782(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.789(3) . ?
B2 B4 1.759(3) 2_556 ?
B2 B5 1.765(3) 2_556 ?
B3 B3 1.764(4) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.767(3) 2_556 ?
B3 B4 1.780(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.776(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 -9.1(3) . . . . ?
Zn1 O1 C7 C8 170.14(13) . . . . ?
Zn1 O2 C7 O1 13.9(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.39(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.3(3) . . . . ?
Zn1 O3 C11 C12 169.77(12) . . . . ?
Zn1 O4 C11 O3 14.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.54(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.86(15) . . . . ?
Zn1 N1 C5 C6 179.79(15) . . . . ?
O1 C7 C8 C9 -13.2(3) . . . . ?
O1 C7 C8 C10 166.63(18) . . . 5_667 ?
O2 C7 C8 C9 166.08(18) . . . . ?
O2 C7 C8 C10 -14.0(3) . . . 5_667 ?
O3 C11 C12 C13 -171.04(18) . . . . ?
O3 C11 C12 C14 8.9(3) . . . 5_676 ?
O4 C11 C12 C13 8.1(3) . . . . ?
O4 C11 C12 C14 -172.01(18) . . . 5_676 ?
N1 C5 C6 C2 0.0(3) . . . . ?
C1 C2 C3 C4 179.19(18) . . . . ?
C1 C2 C6 C5 -179.22(18) . . . . ?
C1 B1 B2 B3 -33.54(15) . . . . ?
C1 B1 B2 B4 -96.65(17) . . . 2_556 ?
C1 B1 B2 B5 -134.73(17) . . . 2_556 ?
C1 B1 B5 B1 134.26(13) . . . 2_556 ?
C1 B1 B5 B2 96.76(17) . . . 2_556 ?
C1 B1 B5 B4 33.88(12) . . . . ?
C1 B2 B3 B3 -97.1(2) . . . 2_556 ?
C1 B2 B3 B4 -134.72(17) . . . 2_556 ?
C1 B2 B3 B4 -33.95(14) . . . . ?
C1 B3 B4 B2 -96.50(17) . . . 2_556 ?
C1 B3 B4 B3 -134.42(13) . . . 2_556 ?
C1 B3 B4 B5 -33.03(12) . . . . ?
C1 B4 B5 B1 -96.10(18) . . . 2_556 ?
C1 B4 B5 B1 -33.79(13) . . . . ?
C1 B4 B5 B2 -134.08(18) . . . 2_556 ?
C2 C1 B1 B1 149.67(19) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 -147.08(18) . . . 2_556 ?
C2 C1 B1 B5 109.6(2) . . . . ?
C2 C1 B2 B1 109.30(16) . . . . ?
C2 C1 B2 B3 -108.83(16) . . . . ?
C2 C1 B2 B4 -148.22(15) . . . 2_556 ?
C2 C1 B2 B5 148.87(15) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.89(19) . . . 2_556 ?
C2 C1 B3 B4 147.27(18) . . . 2_556 ?
C2 C1 B3 B4 -110.1(2) . . . . ?
C2 C1 B4 B2 -149.23(16) . . . 2_556 ?
C2 C1 B4 B3 147.49(16) . . . 2_556 ?
C2 C1 B4 B3 107.95(18) . . . . ?
C2 C1 B4 B5 -109.21(18) . . . . ?
C2 C1 B5 B1 -147.95(16) . . . 2_556 ?
C2 C1 B5 B1 -108.68(17) . . . . ?
C2 C1 B5 B2 149.38(16) . . . 2_556 ?
C2 C1 B5 B4 109.57(18) . . . . ?
C2 C3 C4 N1 0.1(3) . . . . ?
C3 C2 C6 C5 -0.8(3) . . . . ?
C4 N1 C5 C6 0.8(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 C10 -179.93(18) . . . . ?
C8 C9 C10 C8 -0.2(3) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.41(19) . . . . ?
C12 C13 C14 C12 0.5(4) . . . 5_676 ?
C14 C12 C13 C14 -0.5(3) 5_676 . . . ?
C16A N2A C15A O5 177.7(8) . . . . ?
C16B N2B C15B O5 176.3(11) . . . . ?
C17A N2A C15A O5 2.1(14) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1 C1 C2 C3 21.3(3) . . . . ?
B1 C1 C2 C6 -160.38(19) . . . . ?
B1 C1 B2 B3 141.87(17) . . . . ?
B1 C1 B2 B4 102.47(17) . . . 2_556 ?
B1 C1 B2 B5 39.57(14) . . . 2_556 ?
B1 C1 B3 B2 -36.88(18) . . . . ?
B1 C1 B3 B3 65.1(3) . . . 2_556 ?
B1 C1 B3 B4 104.84(18) . . . . ?
B1 C1 B3 B4 2.2(2) . . . 2_556 ?
B1 C1 B4 B2 -3.3(2) . . . 2_556 ?
B1 C1 B4 B3 -66.6(2) . . . 2_556 ?
B1 C1 B4 B3 -106.16(19) . . . . ?
B1 C1 B4 B5 36.68(15) . . . . ?
B1 C1 B5 B1 -39.27(14) . . . 2_556 ?
B1 C1 B5 B2 -101.94(17) . . . 2_556 ?
B1 C1 B5 B4 -141.76(14) . . . . ?
B1 B1 B2 C1 96.9(2) 2_556 . . . ?
B1 B1 B2 B3 63.3(2) 2_556 . . . ?
B1 B1 B2 B4 0.2(2) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.86(18) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.26(13) 2_556 . . . ?
B1 B1 B5 B2 -37.50(12) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.38(12) 2_556 . . . ?
B1 B2 B3 C1 33.73(15) . . . . ?
B1 B2 B3 B3 -63.4(2) . . . 2_556 ?
B1 B2 B3 B4 -100.99(18) . . . 2_556 ?
B1 B2 B3 B4 -0.2(2) . . . . ?
B2 C1 C2 C3 -50.3(2) . . . . ?
B2 C1 C2 C6 128.0(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -39.34(16) . . . 2_556 ?
B2 C1 B1 B5 -142.63(16) . . . . ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 39.12(16) . . . 2_556 ?
B2 C1 B3 B4 141.72(16) . . . . ?
B2 C1 B4 B2 65.63(18) . . . 2_556 ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B3 -37.19(15) . . . . ?
B2 C1 B4 B5 105.65(16) . . . . ?
B2 C1 B5 B1 -3.1(2) . . . 2_556 ?
B2 C1 B5 B1 36.13(15) . . . . ?
B2 C1 B5 B2 -65.81(18) . . . 2_556 ?
B2 C1 B5 B4 -105.63(16) . . . . ?
B2 B1 B5 C1 -33.07(14) . . . . ?
B2 B1 B5 B1 101.19(16) . . . 2_556 ?
B2 B1 B5 B2 63.7(2) . . . 2_556 ?
B2 B1 B5 B4 0.81(18) . . . . ?
B2 B3 B4 C1 33.75(14) . . . . ?
B2 B3 B4 B2 -62.7(2) . . . 2_556 ?
B2 B3 B4 B3 -100.67(16) . . . 2_556 ?
B2 B3 B4 B5 0.72(18) . . . . ?
B2 B4 B5 C1 134.08(18) 2_556 . . . ?
B2 B4 B5 B1 37.98(15) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.28(17) 2_556 . . . ?
B3 C1 C2 C3 -122.4(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.5(3) . . . 2_556 ?
B3 C1 B1 B2 37.08(18) . . . . ?
B3 C1 B1 B5 -105.55(18) . . . . ?
B3 C1 B1 B5 -2.3(2) . . . 2_556 ?
B3 C1 B2 B1 -141.87(17) . . . . ?
B3 C1 B2 B4 -39.40(14) . . . 2_556 ?
B3 C1 B2 B5 -102.30(17) . . . 2_556 ?
B3 C1 B4 B2 102.82(17) . . . 2_556 ?
B3 C1 B4 B3 39.55(14) . . . 2_556 ?
B3 C1 B4 B5 142.84(14) . . . . ?
B3 C1 B5 B1 66.6(2) . . . 2_556 ?
B3 C1 B5 B1 105.88(19) . . . . ?
B3 C1 B5 B2 3.9(2) . . . 2_556 ?
B3 C1 B5 B4 -35.88(15) . . . . ?
B3 B3 B4 C1 134.42(13) 2_556 . . . ?
B3 B3 B4 B2 37.92(12) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.39(12) 2_556 . . . ?
B3 B4 B5 C1 96.09(18) 2_556 . . . ?
B3 B4 B5 C1 32.84(13) . . . . ?
B3 B4 B5 B1 -0.01(19) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.26(18) . . . 2_556 ?
B3 B4 B5 B1 -0.95(15) . . . . ?
B3 B4 B5 B1 62.29(18) 2_556 . . . ?
B3 B4 B5 B2 -37.99(16) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.23(17) . . . 2_556 ?
B4 C1 C2 C3 165.55(18) . . . . ?
B4 C1 C2 C6 -16.1(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.06(18) . . . . ?
B4 C1 B1 B5 66.7(2) . . . 2_556 ?
B4 C1 B1 B5 -36.57(16) . . . . ?
B4 C1 B2 B1 -104.88(17) . . . . ?
B4 C1 B2 B3 36.99(15) . . . . ?
B4 C1 B2 B4 -2.41(18) . . . 2_556 ?
B4 C1 B2 B5 -65.31(19) . . . 2_556 ?
B4 C1 B3 B2 -141.72(16) . . . . ?
B4 C1 B3 B3 -39.76(17) . . . 2_556 ?
B4 C1 B3 B4 -102.60(16) . . . 2_556 ?
B4 C1 B5 B1 141.76(14) . . . . ?
B4 C1 B5 B1 102.48(16) . . . 2_556 ?
B4 C1 B5 B2 39.81(16) . . . 2_556 ?
B4 B2 B3 C1 134.72(17) 2_556 . . . ?
B4 B2 B3 B3 37.57(18) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.77(16) 2_556 . . . ?
B4 B3 B4 C1 96.41(16) 2_556 . . . ?
B4 B3 B4 B2 -0.1(2) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.37(17) 2_556 . . . ?
B5 C1 C2 C3 93.4(2) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 40.04(17) . . . 2_556 ?
B5 C1 B1 B2 142.63(16) . . . . ?
B5 C1 B1 B5 103.29(16) . . . 2_556 ?
B5 C1 B2 B1 -36.10(15) . . . . ?
B5 C1 B2 B3 105.77(17) . . . . ?
B5 C1 B2 B4 66.37(19) . . . 2_556 ?
B5 C1 B2 B5 3.47(18) . . . 2_556 ?
B5 C1 B3 B2 -105.98(18) . . . . ?
B5 C1 B3 B3 -4.0(3) . . . 2_556 ?
B5 C1 B3 B4 -66.9(2) . . . 2_556 ?
B5 C1 B3 B4 35.74(16) . . . . ?
B5 C1 B4 B2 -40.02(16) . . . 2_556 ?
B5 C1 B4 B3 -103.30(16) . . . 2_556 ?
B5 C1 B4 B3 -142.84(14) . . . . ?
B5 B1 B2 C1 33.17(14) . . . . ?
B5 B1 B2 C1 134.73(17) 2_556 . . . ?
B5 B1 B2 B3 101.19(18) 2_556 . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B4 38.07(16) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.5(2) . . . 2_556 ?
B5 B1 B2 B5 -101.55(16) . . . 2_556 ?
B5 B1 B5 C1 -96.29(16) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.5(2) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.41(17) 2_556 . . . ?
B5 B2 B3 C1 97.03(17) 2_556 . . . ?
B5 B2 B3 B3 -0.1(2) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.1(2) 2_556 . . . ?
B5 B2 B3 B4 -37.69(16) 2_556 . . 2_556 ?
