#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134593.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_7134593
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                 92.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7466(4)
_cell_length_b                   13.2327(3)
_cell_length_c                   17.2816(4)
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    190.03(13)
_cell_measurement_theta_max      72.1590
_cell_measurement_theta_min      4.6690
_cell_volume                     4281.15(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      190.03(13)
_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      0.0189447000
_diffrn_orient_matrix_UB_12      -0.0713366000
_diffrn_orient_matrix_UB_13      0.0684703000
_diffrn_orient_matrix_UB_21      -0.0060994000
_diffrn_orient_matrix_UB_22      -0.0914379000
_diffrn_orient_matrix_UB_23      -0.0550859000
_diffrn_orient_matrix_UB_31      0.0798728000
_diffrn_orient_matrix_UB_32      0.0098652000
_diffrn_orient_matrix_UB_33      -0.0156534000
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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            20136
_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         72.289
_diffrn_reflns_theta_min         4.091
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44670
_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    1.402
_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         0.706
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_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      1.071
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+2.4446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3437
_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_05_190_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134593
_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 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.615
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 0.42152(2) 0.74951(2) 0.74532(2) 0.01827(13) Uani 1 1 d . . . . .
O1 O 0.44547(7) 0.64954(12) 0.83134(8) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.56491(7) 0.64031(11) 0.83569(8) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85103(11) 0.66163(8) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.56040(7) 0.85863(12) 0.67227(8) 0.0357(3) Uani 1 1 d . . . . .
O5 O 0.24957(9) 1.01002(15) 0.42012(11) 0.0535(5) Uani 1 1 d . . . . .
N1 N 0.31216(10) 0.74872(10) 0.74460(10) 0.0233(4) Uani 1 1 d . . . . .
N2A N 0.2433(7) 0.9856(7) 0.5495(4) 0.049(2) Uani 0.565(5) 1 d D . P A 1
N2B N 0.2501(10) 1.0212(9) 0.5495(7) 0.060(4) Uani 0.435(5) 1 d D . P A 2
C1 C 0.08292(10) 0.74997(12) 0.74697(12) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.16312(12) 0.74935(12) 0.74524(13) 0.0262(5) Uani 1 1 d . . . . .
C3 C 0.20422(9) 0.81914(15) 0.78834(11) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.181763 0.868497 0.818715 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27780(9) 0.81621(15) 0.78671(11) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.305089 0.864020 0.816675 0.036 Uiso 1 1 calc R U . . .
C5 C 0.27326(9) 0.68111(15) 0.70347(11) 0.0294(4) Uani 1 1 d . . . . .
H5 H 0.297323 0.632757 0.673663 0.035 Uiso 1 1 calc R U . . .
C6 C 0.19934(9) 0.67842(15) 0.70238(11) 0.0302(4) Uani 1 1 d . . . . .
H6 H 0.173589 0.628721 0.672723 0.036 Uiso 1 1 calc R U . . .
C7 C 0.50448(10) 0.62062(14) 0.86087(10) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.50246(9) 0.55804(14) 0.93291(10) 0.0242(4) Uani 1 1 d . . . . .
C9 C 0.43995(10) 0.55183(16) 0.97253(11) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.398604 0.587328 0.953549 0.037 Uiso 1 1 calc R U . . .
C10 C 0.43727(10) 0.49454(16) 1.03927(12) 0.0309(4) Uani 1 1 d . . . . .
H10 H 0.394357 0.491112 1.066052 0.037 Uiso 1 1 calc R U . . .
C11 C 0.50083(10) 0.87932(14) 0.63970(10) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.50052(9) 0.94209(14) 0.56746(10) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.56399(10) 0.96524(17) 0.53363(12) 0.0327(4) Uani 1 1 d . . . . .
H13 H 0.608056 0.941857 0.556683 0.039 Uiso 1 1 calc R U . . .
C14 C 0.56341(10) 1.02216(17) 0.46654(12) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.607098 1.036980 0.443455 0.040 Uiso 1 1 calc R U . . .
C15A C 0.2497(2) 1.0383(5) 0.4877(3) 0.0425(12) Uani 0.565(5) 1 d D . P A 1
H15A H 0.255286 1.109021 0.495542 0.051 Uiso 0.565(5) 1 calc R U P A 1
C15B C 0.2458(3) 0.9741(7) 0.4841(4) 0.0462(17) Uani 0.435(5) 1 d D . P A 2
H15B H 0.238981 0.903093 0.486503 0.055 Uiso 0.435(5) 1 calc R U P A 2
C16A C 0.2468(6) 1.0275(7) 0.6275(5) 0.078(2) Uani 0.565(5) 1 d D . P A 1
H16A H 0.204010 1.007728 0.654023 0.117 Uiso 0.565(5) 1 calc R U P A 1
H16B H 0.249398 1.101336 0.624654 0.117 Uiso 0.565(5) 1 calc R U P A 1
H16C H 0.289348 1.001525 0.656270 0.117 Uiso 0.565(5) 1 calc R U P A 1
C16B C 0.2408(8) 0.9719(8) 0.6237(8) 0.084(3) Uani 0.435(5) 1 d D . P A 2
H16D H 0.284908 0.978134 0.656392 0.125 Uiso 0.435(5) 1 calc R U P A 2
H16E H 0.229837 0.900220 0.615098 0.125 Uiso 0.435(5) 1 calc R U P A 2
H16F H 0.201441 1.004100 0.649574 0.125 Uiso 0.435(5) 1 calc R U P A 2
C17A C 0.2375(3) 0.8757(4) 0.5435(4) 0.0786(18) Uani 0.565(5) 1 d D . P A 1
H17A H 0.275987 0.844215 0.575547 0.118 Uiso 0.565(5) 1 calc R U P A 1
H17B H 0.241309 0.855322 0.489367 0.118 Uiso 0.565(5) 1 calc R U P A 1
H17C H 0.191206 0.853977 0.561548 0.118 Uiso 0.565(5) 1 calc R U P A 1
C17B C 0.2596(4) 1.1302(6) 0.5502(5) 0.083(3) Uani 0.435(5) 1 d D . P A 2
H17D H 0.261502 1.154859 0.496840 0.125 Uiso 0.435(5) 1 calc R U P A 2
H17E H 0.304252 1.147249 0.579244 0.125 Uiso 0.435(5) 1 calc R U P A 2
H17F H 0.219414 1.162078 0.574865 0.125 Uiso 0.435(5) 1 calc R U P A 2
B1 B 0.04159(11) 0.85911(18) 0.77534(16) 0.0355(5) Uani 1 1 d . . . . .
H1 H 0.069934 0.931045 0.791896 0.043 Uiso 1 1 calc R U . . .
B2 B 0.04699(14) 0.75056(17) 0.83614(15) 0.0351(6) Uani 1 1 d . . . . .
H2 H 0.078982 0.750987 0.892719 0.042 Uiso 1 1 calc R U . . .
B3 B 0.04203(12) 0.64142(18) 0.77531(16) 0.0357(5) Uani 1 1 d . . . . .
H3A H 0.070742 0.569740 0.791775 0.043 Uiso 1 1 calc R U . . .
B4 B 0.03357(11) 0.6831(2) 0.67744(15) 0.0360(5) Uani 1 1 d . . . . .
H4A H 0.056619 0.638776 0.629479 0.043 Uiso 1 1 calc R U . . .
B5 B 0.03413(11) 0.8172(2) 0.67729(15) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.057767 0.861004 0.629446 0.043 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 77.08(4) . 2_656 ?
O1 Zn1 O2 90.59(6) . 2_656 ?
O1 Zn1 O4 85.85(7) . 2_656 ?
O1 Zn1 N1 100.64(6) . . ?
O2 Zn1 Zn1 82.94(4) 2_656 2_656 ?
O2 Zn1 O4 163.31(6) 2_656 2_656 ?
O2 Zn1 N1 98.80(6) 2_656 . ?
O3 Zn1 Zn1 79.76(4) . 2_656 ?
O3 Zn1 O1 156.84(6) . . ?
O3 Zn1 O2 86.91(7) . 2_656 ?
O3 Zn1 O4 89.98(6) . 2_656 ?
O3 Zn1 N1 102.50(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 97.88(6) 2_656 . ?
N1 Zn1 Zn1 177.18(5) . 2_656 ?
C7 O1 Zn1 131.00(12) . . ?
C7 O2 Zn1 122.02(12) . 2_656 ?
C11 O3 Zn1 127.52(12) . . ?
C11 O4 Zn1 125.32(12) . 2_656 ?
C4 N1 Zn1 120.20(13) . . ?
C5 N1 Zn1 121.65(12) . . ?
C5 N1 C4 118.14(17) . . ?
C15A N2A C16A 124.1(9) . . ?
C15A N2A C17A 119.3(7) . . ?
C16A N2A C17A 116.4(7) . . ?
C15B N2B C16B 123.4(11) . . ?
C15B N2B C17B 119.2(11) . . ?
C17B N2B C16B 117.3(9) . . ?
C2 C1 B1 118.35(14) . . ?
C2 C1 B2 117.25(18) . . ?
C2 C1 B3 117.64(14) . . ?
C2 C1 B4 118.94(16) . . ?
C2 C1 B5 118.92(16) . . ?
B1 C1 B4 113.35(15) . . ?
B2 C1 B1 62.38(14) . . ?
B2 C1 B4 114.06(16) . . ?
B2 C1 B5 114.03(16) . . ?
B3 C1 B1 114.04(17) . . ?
B3 C1 B2 62.85(14) . . ?
B3 C1 B4 62.36(14) . . ?
B3 C1 B5 113.84(15) . . ?
B5 C1 B1 62.31(14) . . ?
B5 C1 B4 62.05(16) . . ?
C3 C2 C1 120.71(17) . . ?
C3 C2 C6 117.34(18) . . ?
C6 C2 C1 121.94(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(18) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 122.63(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.84(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.35(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.84(17) . . ?
O1 C7 C8 116.56(16) . . ?
O2 C7 C8 117.60(16) . . ?
C9 C8 C7 120.05(16) . . ?
C9 C8 C10 119.38(17) . 5_667 ?
C10 C8 C7 120.57(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.75(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.1 5_667 . ?
C9 C10 C8 119.87(18) . 5_667 ?
C9 C10 H10 120.1 . . ?
O3 C11 C12 116.74(16) . . ?
O4 C11 O3 125.91(17) . . ?
O4 C11 C12 117.34(16) . . ?
C13 C12 C11 120.47(16) . . ?
C13 C12 C14 119.11(17) . 5_676 ?
C14 C12 C11 120.42(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.30(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.58(18) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 129.0(8) . . ?
O5 C15A H15A 115.5 . . ?
N2A C15A H15A 115.5 . . ?
O5 C15B N2B 127.5(10) . . ?
O5 C15B H15B 116.3 . . ?
N2B C15B H15B 116.3 . . ?
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 105.08(15) . 2_556 ?
C1 B1 H1 124.8 . . ?
C1 B1 B2 58.57(13) . . ?
C1 B1 B5 104.67(17) . 2_556 ?
C1 B1 B5 58.82(13) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.52(14) 2_556 . ?
B1 B1 B5 59.99(16) 2_556 . ?
B1 B1 B5 60.94(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.03(17) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.65(15) 2_556 . ?
B5 B1 B5 108.56(17) 2_556 . ?
C1 B2 B1 59.05(13) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.52(13) . . ?
C1 B2 B4 104.64(17) . 2_556 ?
C1 B2 B5 105.12(17) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.80(19) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 108.00(17) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.55(13) 2_556 . ?
B4 B2 B5 60.51(16) 2_556 2_556 ?
B5 B2 B1 59.76(13) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.99(17) 2_556 . ?
C1 B3 B2 58.63(13) . . ?
C1 B3 B3 105.09(15) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 59.12(13) . . ?
C1 B3 B4 104.68(17) . 2_556 ?
B2 B3 H3A 121.7 . . ?
B3 B3 B2 108.06(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.66(16) 2_556 . ?
B4 B3 B2 107.98(17) . . ?
B4 B3 B2 59.49(15) 2_556 . ?
B4 B3 B3 60.63(15) 2_556 2_556 ?
B4 B3 H3A 122.3 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 108.08(17) 2_556 . ?
C1 B4 B2 104.95(16) . 2_556 ?
C1 B4 B3 104.67(17) . 2_556 ?
C1 B4 B3 58.52(13) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 58.94(12) . . ?
B2 B4 B3 108.50(17) 2_556 . ?
B2 B4 B3 60.97(13) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.83(13) 2_556 . ?
B3 B4 B3 59.71(16) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.58(15) 2_556 . ?
B5 B4 B3 108.12(16) . . ?
B5 B4 H4A 121.3 . . ?
C1 B5 B1 58.88(12) . . ?
C1 B5 B1 104.41(17) . 2_556 ?
C1 B5 B2 104.88(16) . 2_556 ?
C1 B5 B4 59.01(12) . . ?
C1 B5 H5A 124.6 . . ?
B1 B5 B1 59.06(16) 2_556 . ?
B1 B5 B4 107.98(14) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.8 . . ?
B2 B5 B1 60.59(13) 2_556 2_556 ?
B2 B5 B1 107.77(16) 2_556 . ?
B2 B5 B4 59.66(13) 2_556 . ?
B2 B5 H5A 122.2 2_556 . ?
B4 B5 B1 108.07(16) . . ?
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 2.9384(5) 2_656 ?
Zn1 O1 2.0228(13) . ?
Zn1 O2 2.0371(13) 2_656 ?
Zn1 O3 2.0208(13) . ?
Zn1 O4 2.0439(13) 2_656 ?
Zn1 N1 2.0496(19) . ?
O1 C7 1.254(2) . ?
O2 C7 1.262(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.254(2) . ?
O5 C15A 1.227(6) . ?
O5 C15B 1.209(8) . ?
N1 C4 1.338(2) . ?
N1 C5 1.335(2) . ?
N2A C15A 1.286(9) . ?
N2A C16A 1.455(9) . ?
N2A C17A 1.462(9) . ?
N2B C15B 1.289(12) . ?
N2B C16B 1.457(11) . ?
N2B C17B 1.453(11) . ?
C1 C2 1.505(3) . ?
C1 B1 1.722(3) . ?
C1 B2 1.714(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.723(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.393(3) . ?
C2 C6 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.497(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.391(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.499(2) . ?
C12 C13 1.387(3) . ?
C12 C14 1.390(3) 5_676 ?
C13 H13 0.9500 . ?
C13 C14 1.382(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 1.748(5) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.779(4) . ?
B1 B5 1.765(3) 2_556 ?
B1 B5 1.781(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.786(4) . ?
B2 B4 1.760(3) 2_556 ?
B2 B5 1.763(3) 2_556 ?
B3 B3 1.762(5) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.761(3) 2_556 ?
B3 B4 1.778(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.775(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 -9.2(3) . . . . ?
Zn1 O1 C7 C8 170.13(13) . . . . ?
Zn1 O2 C7 O1 13.8(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.53(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.2(3) . . . . ?
Zn1 O3 C11 C12 169.82(12) . . . . ?
Zn1 O4 C11 O3 14.3(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.78(12) 2_656 . . . ?
Zn1 N1 C4 C3 179.97(15) . . . . ?
Zn1 N1 C5 C6 179.53(15) . . . . ?
O1 C7 C8 C9 -13.1(3) . . . . ?
O1 C7 C8 C10 166.69(18) . . . 5_667 ?
O2 C7 C8 C9 166.28(18) . . . . ?
O2 C7 C8 C10 -13.9(3) . . . 5_667 ?
O3 C11 C12 C13 -171.52(19) . . . . ?
O3 C11 C12 C14 8.5(3) . . . 5_676 ?
O4 C11 C12 C13 7.6(3) . . . . ?
O4 C11 C12 C14 -172.42(19) . . . 5_676 ?
N1 C5 C6 C2 0.6(3) . . . . ?
C1 C2 C3 C4 179.08(19) . . . . ?
C1 C2 C6 C5 -179.52(19) . . . . ?
C1 B1 B2 B3 -33.70(15) . . . . ?
C1 B1 B2 B4 -96.61(18) . . . 2_556 ?
C1 B1 B2 B5 -134.56(17) . . . 2_556 ?
C1 B1 B5 B1 134.49(14) . . . 2_556 ?
C1 B1 B5 B2 96.98(18) . . . 2_556 ?
C1 B1 B5 B4 33.94(12) . . . . ?
C1 B2 B3 B3 -97.0(2) . . . 2_556 ?
C1 B2 B3 B4 -134.74(17) . . . 2_556 ?
C1 B2 B3 B4 -33.93(15) . . . . ?
C1 B3 B4 B2 -96.56(17) . . . 2_556 ?
C1 B3 B4 B3 -134.55(14) . . . 2_556 ?
C1 B3 B4 B5 -33.18(12) . . . . ?
C1 B4 B5 B1 -96.33(18) . . . 2_556 ?
C1 B4 B5 B1 -33.89(13) . . . . ?
C1 B4 B5 B2 -134.32(19) . . . 2_556 ?
C2 C1 B1 B1 149.5(2) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.7(2) . . . . ?
C2 C1 B1 B5 -147.21(19) . . . 2_556 ?
C2 C1 B2 B1 109.47(17) . . . . ?
C2 C1 B2 B3 -108.80(17) . . . . ?
C2 C1 B2 B4 -148.07(15) . . . 2_556 ?
C2 C1 B2 B5 149.09(16) . . . 2_556 ?
C2 C1 B3 B2 108.2(2) . . . . ?
C2 C1 B3 B3 -149.6(2) . . . 2_556 ?
C2 C1 B3 B4 -110.0(2) . . . . ?
C2 C1 B3 B4 147.44(18) . . . 2_556 ?
C2 C1 B4 B2 -149.21(17) . . . 2_556 ?
C2 C1 B4 B3 147.49(17) . . . 2_556 ?
C2 C1 B4 B3 107.99(18) . . . . ?
C2 C1 B4 B5 -109.40(19) . . . . ?
C2 C1 B5 B1 -108.83(18) . . . . ?
C2 C1 B5 B1 -148.01(16) . . . 2_556 ?
C2 C1 B5 B2 149.14(17) . . . 2_556 ?
C2 C1 B5 B4 109.43(18) . . . . ?
C2 C3 C4 N1 0.4(3) . . . . ?
C3 C2 C6 C5 -0.9(3) . . . . ?
C4 N1 C5 C6 0.3(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 -179.84(19) . . . . ?
C8 C9 C10 C8 -0.3(3) . . . 5_667 ?
C10 C8 C9 C10 0.3(3) 5_667 . . . ?
C11 C12 C13 C14 179.26(19) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 177.7(9) . . . . ?
C16B N2B C15B O5 176.3(12) . . . . ?
C17A N2A C15A O5 2.6(16) . . . . ?
C17B N2B C15B O5 1(2) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.40(19) . . . . ?
B1 C1 B2 B3 141.73(18) . . . . ?
B1 C1 B2 B4 102.46(17) . . . 2_556 ?
B1 C1 B2 B5 39.62(15) . . . 2_556 ?
B1 C1 B3 B2 -36.94(18) . . . . ?
B1 C1 B3 B3 65.3(3) . . . 2_556 ?
B1 C1 B3 B4 104.85(19) . . . . ?
B1 C1 B3 B4 2.3(3) . . . 2_556 ?
B1 C1 B4 B2 -3.1(2) . . . 2_556 ?
B1 C1 B4 B3 -105.95(19) . . . . ?
B1 C1 B4 B3 -66.4(2) . . . 2_556 ?
B1 C1 B4 B5 36.67(15) . . . . ?
B1 C1 B5 B1 -39.18(14) . . . 2_556 ?
B1 C1 B5 B2 -102.03(17) . . . 2_556 ?
B1 C1 B5 B4 -141.74(15) . . . . ?
B1 B1 B2 C1 96.7(2) 2_556 . . . ?
B1 B1 B2 B3 63.0(2) 2_556 . . . ?
B1 B1 B2 B4 0.1(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.85(19) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.49(14) 2_556 . . . ?
B1 B1 B5 B2 -37.50(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.54(12) 2_556 . . . ?
B1 B2 B3 C1 33.91(15) . . . . ?
B1 B2 B3 B3 -63.1(2) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.82(18) . . . 2_556 ?
B2 C1 C2 C3 -50.6(2) . . . . ?
B2 C1 C2 C6 127.9(2) . . . . ?
B2 C1 B1 B1 -102.8(2) . . . 2_556 ?
B2 C1 B1 B5 -142.54(17) . . . . ?
B2 C1 B1 B5 -39.47(16) . . . 2_556 ?
B2 C1 B3 B3 102.2(2) . . . 2_556 ?
B2 C1 B3 B4 39.25(16) . . . 2_556 ?
B2 C1 B3 B4 141.79(16) . . . . ?
B2 C1 B4 B2 65.74(19) . . . 2_556 ?
B2 C1 B4 B3 -37.07(16) . . . . ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B5 105.54(16) . . . . ?
B2 C1 B5 B1 36.16(16) . . . . ?
B2 C1 B5 B1 -3.0(2) . . . 2_556 ?
B2 C1 B5 B2 -65.87(19) . . . 2_556 ?
B2 C1 B5 B4 -105.58(16) . . . . ?
B2 B1 B5 C1 -33.08(15) . . . . ?
B2 B1 B5 B1 101.41(17) . . . 2_556 ?
B2 B1 B5 B2 63.9(2) . . . 2_556 ?
B2 B1 B5 B4 0.86(19) . . . . ?
B2 B3 B4 C1 33.73(14) . . . . ?
B2 B3 B4 B2 -62.8(2) . . . 2_556 ?
B2 B3 B4 B3 -100.82(17) . . . 2_556 ?
B2 B3 B4 B5 0.55(19) . . . . ?
B2 B4 B5 C1 134.32(19) 2_556 . . . ?
B2 B4 B5 B1 100.43(18) 2_556 . . . ?
B2 B4 B5 B1 37.99(16) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.5(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.6(3) . . . 2_556 ?
B3 C1 B1 B2 37.12(19) . . . . ?
B3 C1 B1 B5 -2.3(3) . . . 2_556 ?
B3 C1 B1 B5 -105.42(19) . . . . ?
B3 C1 B2 B1 -141.73(18) . . . . ?
B3 C1 B2 B4 -39.27(15) . . . 2_556 ?
B3 C1 B2 B5 -102.11(18) . . . 2_556 ?
B3 C1 B4 B2 102.80(17) . . . 2_556 ?
B3 C1 B4 B3 39.51(14) . . . 2_556 ?
B3 C1 B4 B5 142.61(15) . . . . ?
B3 C1 B5 B1 105.72(19) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B2 3.7(2) . . . 2_556 ?
B3 C1 B5 B4 -36.02(15) . . . . ?
B3 B3 B4 C1 134.55(14) 2_556 . . . ?
B3 B3 B4 B2 37.99(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.36(13) 2_556 . . . ?
B3 B4 B5 C1 96.28(19) 2_556 . . . ?
B3 B4 B5 C1 33.02(13) . . . . ?
B3 B4 B5 B1 0.0(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.31(19) . . . 2_556 ?
B3 B4 B5 B1 -0.87(16) . . . . ?
B3 B4 B5 B1 62.40(19) 2_556 . . . ?
B3 B4 B5 B2 -101.30(18) . . . 2_556 ?
B3 B4 B5 B2 -38.03(16) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.45(19) . . . . ?
B4 C1 C2 C6 -16.0(3) . . . . ?
B4 C1 B1 B1 3.2(3) . . . 2_556 ?
B4 C1 B1 B2 105.97(19) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B1 B5 -36.56(16) . . . . ?
B4 C1 B2 B1 -104.85(17) . . . . ?
B4 C1 B2 B3 36.88(16) . . . . ?
B4 C1 B2 B4 -2.39(19) . . . 2_556 ?
B4 C1 B2 B5 -65.2(2) . . . 2_556 ?
B4 C1 B3 B2 -141.79(16) . . . . ?
B4 C1 B3 B3 -39.57(18) . . . 2_556 ?
B4 C1 B3 B4 -102.54(17) . . . 2_556 ?
B4 C1 B5 B1 141.74(15) . . . . ?
B4 C1 B5 B1 102.56(17) . . . 2_556 ?
B4 C1 B5 B2 39.71(16) . . . 2_556 ?
B4 B2 B3 C1 134.74(17) 2_556 . . . ?
B4 B2 B3 B3 37.73(19) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.81(17) 2_556 . . . ?
B4 B3 B4 C1 96.63(17) 2_556 . . . ?
B4 B3 B4 B2 0.1(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -37.9(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.45(18) 2_556 . . . ?
B5 C1 C2 C3 93.3(2) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 39.78(18) . . . 2_556 ?
B5 C1 B1 B2 142.54(17) . . . . ?
B5 C1 B1 B5 103.07(17) . . . 2_556 ?
B5 C1 B2 B1 -36.13(16) . . . . ?
B5 C1 B2 B3 105.59(17) . . . . ?
B5 C1 B2 B4 66.3(2) . . . 2_556 ?
B5 C1 B2 B5 3.48(19) . . . 2_556 ?
B5 C1 B3 B2 -105.88(18) . . . . ?
B5 C1 B3 B3 -3.7(3) . . . 2_556 ?
B5 C1 B3 B4 -66.6(2) . . . 2_556 ?
B5 C1 B3 B4 35.90(16) . . . . ?
B5 C1 B4 B2 -39.81(16) . . . 2_556 ?
B5 C1 B4 B3 -103.11(17) . . . 2_556 ?
B5 C1 B4 B3 -142.61(15) . . . . ?
B5 B1 B2 C1 33.18(14) . . . . ?
B5 B1 B2 C1 134.56(17) 2_556 . . . ?
B5 B1 B2 B3 100.86(18) 2_556 . . . ?
B5 B1 B2 B3 -0.5(2) . . . . ?
B5 B1 B2 B4 37.95(16) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.4(2) . . . 2_556 ?
B5 B1 B2 B5 -101.38(16) . . . 2_556 ?
B5 B1 B5 C1 -96.26(17) 2_556 . . . ?
B5 B1 B5 B1 38.2(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.7(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.32(18) 2_556 . . . ?
B5 B2 B3 C1 97.05(18) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.1(2) 2_556 . . . ?
B5 B2 B3 B4 -37.69(16) 2_556 . . 2_556 ?
