#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134595.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_7134595
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                 92.697(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7412(4)
_cell_length_b                   13.2846(4)
_cell_length_c                   17.2461(4)
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    240.01(10)
_cell_measurement_theta_max      71.9810
_cell_measurement_theta_min      4.6660
_cell_volume                     4288.99(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      240.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -8.00   0.50    0.12    --  -42.10 121.00  94.00  156
  2  ω     14.00  86.00   0.50    0.12    --   42.10-121.00  12.00  144
  3  ω     14.00  89.00   0.50    0.12    --   45.00-121.00  12.00  150
  4  ω    -98.00 -31.00   0.50    0.12    -- -103.00 121.00  94.00  134
  5  ω   -174.00 -90.00   0.50    0.12    -- -103.00-121.00  12.00  168
  6  ω    -56.00 -27.00   0.50    0.12    --  -42.10 -57.00 127.19   58
  7  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -90.00   98
  8  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-120.00   98
  9  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-150.00   98
 10  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-180.00   98
 11  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -30.00   98
 12  ω   -174.00 -89.00   0.50    0.12    -- -103.00 -48.00 103.54  170
 13  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00 -30.00   82
 14  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00-120.00   82
 15  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  82.91  128
 16  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -60.00  112
 17  ω   -167.00 -89.00   0.50    0.12    -- -103.00 -36.00  21.06  156
 18  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00 -14.87  128
 19  ω    -93.00 -29.00   0.50    0.12    -- -103.00  91.00  63.80  128
 20  ω    -92.00 -30.00   0.50    0.12    -- -103.00  98.00  -5.92  124
 21  ω   -102.00 -31.00   0.50    0.12    -- -103.00 130.00   4.67  142
 22  ω    -92.00 -30.00   0.50    0.12    -- -103.00  96.00 105.53  124
 23  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  13.80  128
 24  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -30.00  112
 25  ω   -171.00 -99.00   0.50    0.12    -- -103.00 -77.00 120.00  144
 26  ω    -93.00 -65.00   0.50    0.12    -- -103.00  91.00  44.26   56
 27  ω   -167.00-142.00   0.50    0.12    -- -103.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0179529000
_diffrn_orient_matrix_UB_12      -0.0752605000
_diffrn_orient_matrix_UB_13      0.0660787000
_diffrn_orient_matrix_UB_21      -0.0063946000
_diffrn_orient_matrix_UB_22      -0.0876933000
_diffrn_orient_matrix_UB_23      -0.0583481000
_diffrn_orient_matrix_UB_31      0.0800227000
_diffrn_orient_matrix_UB_32      0.0099266000
_diffrn_orient_matrix_UB_33      -0.0151578000
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0221
_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            20663
_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         72.573
_diffrn_reflns_theta_min         4.080
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41106
_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    1.399
_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         0.503
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0360
_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)+(0.0720P)²+1.5831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3334
_reflns_number_total             4164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_10_240_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134595
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2A-C16A \\sim N2B-C16B \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Others
 Sof(N2B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(N2A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C15A(H15A), C15B(H15B)
4.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
4.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4A), B5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.589
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 0.42157(2) 0.74958(2) 0.74580(2) 0.02148(12) Uani 1 1 d . . . . .
O1 O 0.44490(7) 0.64968(12) 0.83181(8) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.56420(7) 0.64108(11) 0.83536(7) 0.0380(3) Uani 1 1 d . . . . .
O3 O 0.44093(7) 0.85102(11) 0.66189(7) 0.0383(3) Uani 1 1 d . . . . .
O4 O 0.56034(7) 0.85789(11) 0.67162(8) 0.0416(3) Uani 1 1 d . . . . .
O5 O 0.24967(10) 1.00894(16) 0.41973(11) 0.0660(5) Uani 1 1 d . . . . .
N1 N 0.31213(9) 0.74893(10) 0.74500(10) 0.0275(4) Uani 1 1 d . . . . .
N2A N 0.2440(9) 0.9863(8) 0.5497(6) 0.063(2) Uani 0.569(6) 1 d D . P A 1
N2B N 0.2501(12) 1.0229(10) 0.5486(7) 0.072(4) Uani 0.431(6) 1 d D . P A 2
C1 C 0.08297(10) 0.75009(12) 0.74721(12) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.16323(11) 0.74958(12) 0.74564(13) 0.0305(4) Uani 1 1 d . . . . .
C3 C 0.20417(9) 0.81888(15) 0.78889(11) 0.0369(4) Uani 1 1 d . . . . .
H3 H 0.181854 0.867245 0.819304 0.044 Uiso 1 1 calc R U . . .
C4 C 0.27743(8) 0.81621(15) 0.78689(11) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.304263 0.863736 0.816233 0.042 Uiso 1 1 calc R U . . .
C5 C 0.27344(8) 0.68175(15) 0.70400(10) 0.0345(4) Uani 1 1 d . . . . .
H5 H 0.297374 0.633991 0.674530 0.041 Uiso 1 1 calc R U . . .
C6 C 0.19971(9) 0.67910(15) 0.70285(11) 0.0363(4) Uani 1 1 d . . . . .
H6 H 0.174402 0.630103 0.673418 0.044 Uiso 1 1 calc R U . . .
C7 C 0.50395(9) 0.62100(14) 0.86087(10) 0.0299(4) Uani 1 1 d . . . . .
C8 C 0.50225(9) 0.55826(14) 0.93302(9) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.43970(10) 0.55033(17) 0.97280(11) 0.0372(4) Uani 1 1 d . . . . .
H9 H 0.398434 0.584418 0.954112 0.045 Uiso 1 1 calc R U . . .
C10 C 0.43741(10) 0.49309(16) 1.03932(11) 0.0369(5) Uani 1 1 d . . . . .
H10 H 0.394886 0.488889 1.065948 0.044 Uiso 1 1 calc R U . . .
C11 C 0.50064(9) 0.87923(14) 0.63934(9) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.50051(9) 0.94203(14) 0.56743(9) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.56384(10) 0.96645(17) 0.53394(12) 0.0400(5) Uani 1 1 d . . . . .
H13 H 0.607484 0.943963 0.556825 0.048 Uiso 1 1 calc R U . . .
C14 C 0.56334(10) 1.02373(17) 0.46703(12) 0.0408(5) Uani 1 1 d . . . . .
H14 H 0.606694 1.039649 0.444640 0.049 Uiso 1 1 calc R U . . .
C15A C 0.2502(2) 1.0373(6) 0.4877(4) 0.0562(15) Uani 0.569(6) 1 d D . P A 1
H15A H 0.256128 1.106996 0.495023 0.067 Uiso 0.569(6) 1 calc R U P A 1
C15B C 0.2462(3) 0.9754(7) 0.4840(4) 0.0498(17) Uani 0.431(6) 1 d D . P A 2
H15B H 0.239759 0.905398 0.487343 0.060 Uiso 0.431(6) 1 calc R U P A 2
C16A C 0.2465(9) 1.0278(8) 0.6282(7) 0.109(4) Uani 0.569(6) 1 d D . P A 1
H16A H 0.202537 1.011510 0.652958 0.163 Uiso 0.569(6) 1 calc R U P A 1
H16B H 0.251812 1.100382 0.625669 0.163 Uiso 0.569(6) 1 calc R U P A 1
H16C H 0.286698 0.999231 0.657962 0.163 Uiso 0.569(6) 1 calc R U P A 1
C16B C 0.2432(11) 0.9739(10) 0.6233(8) 0.096(4) Uani 0.431(6) 1 d D . P A 2
H16D H 0.288584 0.977044 0.652695 0.144 Uiso 0.431(6) 1 calc R U P A 2
H16E H 0.229695 0.904106 0.615143 0.144 Uiso 0.431(6) 1 calc R U P A 2
H16F H 0.206916 1.007947 0.651745 0.144 Uiso 0.431(6) 1 calc R U P A 2
C17A C 0.2374(3) 0.8764(5) 0.5423(4) 0.099(2) Uani 0.569(6) 1 d D . P A 1
H17A H 0.268393 0.844206 0.581589 0.149 Uiso 0.569(6) 1 calc R U P A 1
H17B H 0.251289 0.855878 0.491214 0.149 Uiso 0.569(6) 1 calc R U P A 1
H17C H 0.188335 0.856680 0.549359 0.149 Uiso 0.569(6) 1 calc R U P A 1
C17B C 0.2590(4) 1.1311(6) 0.5489(5) 0.092(3) Uani 0.431(6) 1 d D . P A 2
H17D H 0.256649 1.155862 0.495896 0.138 Uiso 0.431(6) 1 calc R U P A 2
H17E H 0.305095 1.148094 0.573437 0.138 Uiso 0.431(6) 1 calc R U P A 2
H17F H 0.221401 1.161910 0.577462 0.138 Uiso 0.431(6) 1 calc R U P A 2
B1 B 0.04138(12) 0.85831(19) 0.77528(18) 0.0470(6) Uani 1 1 d . . . . .
H1 H 0.069374 0.929359 0.791680 0.056 Uiso 1 1 calc R U . . .
B2 B 0.04649(14) 0.75099(19) 0.83587(16) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.077935 0.751574 0.892038 0.055 Uiso 1 1 calc R U . . .
B3 B 0.04190(12) 0.64219(19) 0.77499(17) 0.0460(6) Uani 1 1 d . . . . .
H3A H 0.070238 0.571278 0.791034 0.055 Uiso 1 1 calc R U . . .
B4 B 0.03399(11) 0.6842(2) 0.67755(16) 0.0470(6) Uani 1 1 d . . . . .
H4A H 0.057085 0.640805 0.629755 0.056 Uiso 1 1 calc R U . . .
B5 B 0.03459(11) 0.8167(2) 0.67761(16) 0.0460(6) Uani 1 1 d . . . . .
H5A H 0.058389 0.859870 0.630152 0.055 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 77.44(4) . 2_656 ?
O1 Zn1 O2 90.51(6) . 2_656 ?
O1 Zn1 O4 85.86(7) . 2_656 ?
O1 Zn1 N1 100.59(6) . . ?
O2 Zn1 Zn1 82.57(4) 2_656 2_656 ?
O2 Zn1 O4 162.93(6) 2_656 2_656 ?
O2 Zn1 N1 98.96(6) 2_656 . ?
O3 Zn1 Zn1 79.77(4) . 2_656 ?
O3 Zn1 O1 157.21(6) . . ?
O3 Zn1 O2 86.91(7) . 2_656 ?
O3 Zn1 O4 90.00(6) . 2_656 ?
O3 Zn1 N1 102.18(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 98.10(6) 2_656 . ?
N1 Zn1 Zn1 177.56(5) . 2_656 ?
C7 O1 Zn1 130.50(12) . . ?
C7 O2 Zn1 122.61(12) . 2_656 ?
C11 O3 Zn1 127.68(12) . . ?
C11 O4 Zn1 125.62(12) . 2_656 ?
C4 N1 Zn1 120.35(12) . . ?
C5 N1 Zn1 121.73(12) . . ?
C5 N1 C4 117.92(16) . . ?
C15A N2A C16A 125.2(11) . . ?
C15A N2A C17A 117.7(9) . . ?
C16A N2A C17A 117.0(7) . . ?
C15B N2B C16B 123.2(12) . . ?
C15B N2B C17B 119.6(11) . . ?
C17B N2B C16B 117.2(10) . . ?
C2 C1 B1 118.44(14) . . ?
C2 C1 B2 117.35(18) . . ?
C2 C1 B3 117.74(14) . . ?
C2 C1 B4 119.12(16) . . ?
C2 C1 B5 119.03(16) . . ?
B1 C1 B4 112.94(16) . . ?
B2 C1 B1 62.24(15) . . ?
B2 C1 B3 63.17(15) . . ?
B2 C1 B4 114.05(16) . . ?
B2 C1 B5 113.76(16) . . ?
B3 C1 B1 114.07(18) . . ?
B3 C1 B4 62.27(15) . . ?
B3 C1 B5 113.54(16) . . ?
B5 C1 B1 62.17(15) . . ?
B5 C1 B4 61.72(17) . . ?
C3 C2 C1 120.88(17) . . ?
C6 C2 C1 121.92(17) . . ?
C6 C2 C3 117.18(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(18) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 122.83(17) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.95(17) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.43(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.83(16) . . ?
O1 C7 C8 116.64(15) . . ?
O2 C7 C8 117.52(16) . . ?
C9 C8 C7 120.21(16) . . ?
C10 C8 C7 120.69(15) 5_667 . ?
C10 C8 C9 119.10(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.83(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 120.07(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 117.11(16) . . ?
O4 C11 O3 125.52(16) . . ?
O4 C11 C12 117.36(15) . . ?
C13 C12 C11 120.63(16) . . ?
C13 C12 C14 118.95(17) . 5_676 ?
C14 C12 C11 120.42(15) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.38(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.67(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 129.7(9) . . ?
O5 C15A H15A 115.2 . . ?
N2A C15A H15A 115.2 . . ?
O5 C15B N2B 128.2(11) . . ?
O5 C15B H15B 115.9 . . ?
N2B C15B H15B 115.9 . . ?
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 105.32(16) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.56(13) . . ?
C1 B1 B5 104.77(18) . 2_556 ?
C1 B1 B5 58.91(14) . . ?
B1 B1 H1 121.7 2_556 . ?
B1 B1 B2 108.53(15) 2_556 . ?
B1 B1 B5 60.13(18) 2_556 . ?
B1 B1 B5 60.73(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.05(18) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.77(16) 2_556 . ?
B5 B1 B5 108.49(17) 2_556 . ?
C1 B2 B1 59.20(13) . . ?
C1 B2 H2 124.3 . . ?
C1 B2 B3 58.47(13) . . ?
C1 B2 B4 104.86(18) . 2_556 ?
C1 B2 B5 105.40(18) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.8(2) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.92(18) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.75(14) 2_556 . ?
B4 B2 B5 60.14(17) 2_556 2_556 ?
B5 B2 B1 59.93(14) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.86(18) 2_556 . ?
C1 B3 B2 58.36(13) . . ?
C1 B3 B3 105.48(16) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 104.41(18) . 2_556 ?
C1 B3 B4 59.17(14) . . ?
B2 B3 H3A 122.1 . . ?
B3 B3 B2 107.80(14) 2_556 . ?
B3 B3 H3A 121.9 2_556 . ?
B3 B3 B4 60.05(18) 2_556 . ?
B3 B3 B4 60.38(15) 2_556 2_556 ?
B4 B3 B2 107.62(18) . . ?
B4 B3 B2 59.28(16) 2_556 . ?
B4 B3 H3A 122.6 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 107.91(17) 2_556 . ?
C1 B4 B2 105.18(17) . 2_556 ?
C1 B4 B3 104.64(18) . 2_556 ?
C1 B4 B3 58.56(13) . . ?
C1 B4 H4A 124.7 . . ?
C1 B4 B5 59.10(13) . . ?
B2 B4 B3 60.97(14) 2_556 2_556 ?
B2 B4 B3 108.51(17) 2_556 . ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 59.99(14) 2_556 . ?
B3 B4 B3 59.57(17) 2_556 . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 H4A 121.6 . . ?
B5 B4 B3 108.31(17) . . ?
B5 B4 B3 108.72(15) . 2_556 ?
B5 B4 H4A 121.1 . . ?
C1 B5 B1 58.92(13) . . ?
C1 B5 B1 104.55(18) . 2_556 ?
C1 B5 B2 105.15(17) . 2_556 ?
C1 B5 B4 59.19(13) . . ?
C1 B5 H5A 124.4 . . ?
B1 B5 B1 59.14(17) 2_556 . ?
B1 B5 H5A 121.8 . . ?
B1 B5 H5A 122.7 2_556 . ?
B2 B5 B1 107.68(17) 2_556 . ?
B2 B5 B1 60.30(14) 2_556 2_556 ?
B2 B5 B4 59.87(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.22(17) . . ?
B4 B5 B1 107.99(15) . 2_556 ?
B4 B5 H5A 121.3 . . ?
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 2.9364(4) 2_656 ?
Zn1 O1 2.0227(13) . ?
Zn1 O2 2.0354(13) 2_656 ?
Zn1 O3 2.0227(13) . ?
Zn1 O4 2.0415(13) 2_656 ?
Zn1 N1 2.0505(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.231(7) . ?
O5 C15B 1.199(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.332(2) . ?
N2A C15A 1.276(10) . ?
N2A C16A 1.460(10) . ?
N2A C17A 1.470(10) . ?
N2B C15B 1.279(12) . ?
N2B C16B 1.453(11) . ?
N2B C17B 1.448(12) . ?
C1 C2 1.506(3) . ?
C1 B1 1.716(3) . ?
C1 B2 1.704(3) . ?
C1 B3 1.706(3) . ?
C1 B4 1.717(3) . ?
C1 B5 1.716(3) . ?
C2 C3 1.392(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.499(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.386(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.495(2) . ?
C12 C13 1.383(3) . ?
C12 C14 1.387(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 1.743(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.768(4) . ?
B1 B5 1.761(3) 2_556 ?
B1 B5 1.772(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.786(4) . ?
B2 B4 1.756(4) 2_556 ?
B2 B5 1.758(4) 2_556 ?
B3 B3 1.756(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.770(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.761(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 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.25(12) . . . . ?
Zn1 O2 C7 O1 13.5(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.73(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.0(3) . . . . ?
Zn1 O3 C11 C12 169.96(12) . . . . ?
Zn1 O4 C11 O3 13.7(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.29(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.59(16) . . . . ?
Zn1 N1 C5 C6 179.50(15) . . . . ?
O1 C7 C8 C9 -12.3(3) . . . . ?
O1 C7 C8 C10 167.29(18) . . . 5_667 ?
O2 C7 C8 C9 167.01(18) . . . . ?
O2 C7 C8 C10 -13.4(3) . . . 5_667 ?
O3 C11 C12 C13 -172.64(19) . . . . ?
O3 C11 C12 C14 7.0(3) . . . 5_676 ?
O4 C11 C12 C13 6.4(3) . . . . ?
O4 C11 C12 C14 -173.94(19) . . . 5_676 ?
N1 C5 C6 C2 0.5(3) . . . . ?
C1 C2 C3 C4 179.48(19) . . . . ?
C1 C2 C6 C5 -179.54(19) . . . . ?
C1 B1 B2 B3 -33.86(15) . . . . ?
C1 B1 B2 B4 -96.96(19) . . . 2_556 ?
C1 B1 B2 B5 -134.60(18) . . . 2_556 ?
C1 B1 B5 B1 134.58(14) . . . 2_556 ?
C1 B1 B5 B2 97.37(18) . . . 2_556 ?
C1 B1 B5 B4 34.09(13) . . . . ?
C1 B2 B3 B3 -97.6(2) . . . 2_556 ?
C1 B2 B3 B4 -134.93(18) . . . 2_556 ?
C1 B2 B3 B4 -34.18(15) . . . . ?
C1 B3 B4 B2 -96.83(19) . . . 2_556 ?
C1 B3 B4 B3 -134.64(14) . . . 2_556 ?
C1 B3 B4 B5 -33.24(13) . . . . ?
C1 B4 B5 B1 -33.99(13) . . . . ?
C1 B4 B5 B1 -96.54(19) . . . 2_556 ?
C1 B4 B5 B2 -134.27(19) . . . 2_556 ?
C2 C1 B1 B1 149.6(2) . . . 2_556 ?
C2 C1 B1 B2 -107.8(2) . . . . ?
C2 C1 B1 B5 -147.29(19) . . . 2_556 ?
C2 C1 B1 B5 109.8(2) . . . . ?
C2 C1 B2 B1 109.49(17) . . . . ?
C2 C1 B2 B3 -109.00(17) . . . . ?
C2 C1 B2 B4 -148.25(16) . . . 2_556 ?
C2 C1 B2 B5 149.22(16) . . . 2_556 ?
C2 C1 B3 B2 108.4(2) . . . . ?
C2 C1 B3 B3 -149.9(2) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B3 B4 147.34(19) . . . 2_556 ?
C2 C1 B4 B2 -149.31(17) . . . 2_556 ?
C2 C1 B4 B3 147.35(17) . . . 2_556 ?
C2 C1 B4 B3 108.00(18) . . . . ?
C2 C1 B4 B5 -109.34(19) . . . . ?
C2 C1 B5 B1 -148.01(17) . . . 2_556 ?
C2 C1 B5 B1 -108.83(18) . . . . ?
C2 C1 B5 B2 149.39(17) . . . 2_556 ?
C2 C1 B5 B4 109.48(18) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.2(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 1.0(3) . . . . ?
C7 C8 C9 C10 -179.84(19) . . . . ?
C8 C9 C10 C8 -0.6(3) . . . 5_667 ?
C10 C8 C9 C10 0.6(3) 5_667 . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 C12 0.3(4) . . . 5_676 ?
C14 C12 C13 C14 -0.3(4) 5_676 . . . ?
C16A N2A C15A O5 179.0(12) . . . . ?
C16B N2B C15B O5 178.4(15) . . . . ?
C17A N2A C15A O5 2.4(19) . . . . ?
C17B N2B C15B O5 1(3) . . . . ?
B1 C1 C2 C3 21.3(3) . . . . ?
B1 C1 C2 C6 -160.3(2) . . . . ?
B1 C1 B2 B3 141.51(18) . . . . ?
B1 C1 B2 B4 102.26(19) . . . 2_556 ?
B1 C1 B2 B5 39.73(16) . . . 2_556 ?
B1 C1 B3 B2 -37.10(19) . . . . ?
B1 C1 B3 B3 64.6(3) . . . 2_556 ?
B1 C1 B3 B4 1.8(3) . . . 2_556 ?
B1 C1 B3 B4 104.3(2) . . . . ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -66.8(2) . . . 2_556 ?
B1 C1 B4 B3 -106.1(2) . . . . ?
B1 C1 B4 B5 36.54(16) . . . . ?
B1 C1 B5 B1 -39.17(15) . . . 2_556 ?
B1 C1 B5 B2 -101.78(18) . . . 2_556 ?
B1 C1 B5 B4 -141.69(15) . . . . ?
B1 B1 B2 C1 97.0(2) 2_556 . . . ?
B1 B1 B2 B3 63.1(3) 2_556 . . . ?
B1 B1 B2 B4 0.0(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.6(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.58(14) 2_556 . . . ?
B1 B1 B5 B2 -37.22(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.49(13) 2_556 . . . ?
B1 B2 B3 C1 34.15(16) . . . . ?
B1 B2 B3 B3 -63.4(3) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.77(19) . . . 2_556 ?
B2 C1 C2 C3 -50.3(2) . . . . ?
B2 C1 C2 C6 128.1(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -142.45(17) . . . . ?
B2 C1 B1 B5 -39.51(17) . . . 2_556 ?
B2 C1 B3 B3 101.7(2) . . . 2_556 ?
B2 C1 B3 B4 141.43(17) . . . . ?
B2 C1 B3 B4 38.93(17) . . . 2_556 ?
B2 C1 B4 B2 65.2(2) . . . 2_556 ?
B2 C1 B4 B3 -37.53(17) . . . . ?
B2 C1 B4 B3 1.8(2) . . . 2_556 ?
B2 C1 B4 B5 105.13(17) . . . . ?
B2 C1 B5 B1 36.10(16) . . . . ?
B2 C1 B5 B1 -3.1(2) . . . 2_556 ?
B2 C1 B5 B2 -65.7(2) . . . 2_556 ?
B2 C1 B5 B4 -105.58(17) . . . . ?
B2 B1 B5 C1 -33.15(15) . . . . ?
B2 B1 B5 B1 101.43(17) . . . 2_556 ?
B2 B1 B5 B2 64.2(2) . . . 2_556 ?
B2 B1 B5 B4 0.94(19) . . . . ?
B2 B3 B4 C1 33.85(14) . . . . ?
B2 B3 B4 B2 -63.0(2) . . . 2_556 ?
B2 B3 B4 B3 -100.79(17) . . . 2_556 ?
B2 B3 B4 B5 0.61(19) . . . . ?
B2 B4 B5 C1 134.27(19) 2_556 . . . ?
B2 B4 B5 B1 100.28(18) 2_556 . . . ?
B2 B4 B5 B1 37.73(17) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.7(2) . . . . ?
B3 C1 C2 C6 55.7(3) . . . . ?
B3 C1 B1 B1 -65.2(3) . . . 2_556 ?
B3 C1 B1 B2 37.5(2) . . . . ?
B3 C1 B1 B5 -2.0(3) . . . 2_556 ?
B3 C1 B1 B5 -105.0(2) . . . . ?
B3 C1 B2 B1 -141.51(18) . . . . ?
B3 C1 B2 B4 -39.25(16) . . . 2_556 ?
B3 C1 B2 B5 -101.79(19) . . . 2_556 ?
B3 C1 B4 B2 102.69(19) . . . 2_556 ?
B3 C1 B4 B3 39.35(15) . . . 2_556 ?
B3 C1 B4 B5 142.66(15) . . . . ?
B3 C1 B5 B1 105.8(2) . . . . ?
B3 C1 B5 B1 66.7(2) . . . 2_556 ?
B3 C1 B5 B2 4.1(2) . . . 2_556 ?
B3 C1 B5 B4 -35.84(16) . . . . ?
B3 B3 B4 C1 134.64(14) 2_556 . . . ?
B3 B3 B4 B2 37.81(14) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.40(13) 2_556 . . . ?
B3 B4 B5 C1 96.2(2) 2_556 . . . ?
B3 B4 B5 C1 33.03(13) . . . . ?
B3 B4 B5 B1 -0.96(16) . . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.5(2) . . . 2_556 ?
B3 B4 B5 B1 62.2(2) 2_556 . . . ?
B3 B4 B5 B2 -38.06(17) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.24(18) . . . 2_556 ?
B4 C1 C2 C3 165.3(2) . . . . ?
B4 C1 C2 C6 -16.3(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.10(19) . . . . ?
B4 C1 B1 B5 -36.36(17) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B2 B1 -104.33(18) . . . . ?
B4 C1 B2 B3 37.18(17) . . . . ?
B4 C1 B2 B4 -2.1(2) . . . 2_556 ?
B4 C1 B2 B5 -64.6(2) . . . 2_556 ?
B4 C1 B3 B2 -141.43(17) . . . . ?
B4 C1 B3 B3 -39.77(19) . . . 2_556 ?
B4 C1 B3 B4 -102.49(17) . . . 2_556 ?
B4 C1 B5 B1 102.52(18) . . . 2_556 ?
B4 C1 B5 B1 141.69(15) . . . . ?
B4 C1 B5 B2 39.91(18) . . . 2_556 ?
B4 B2 B3 C1 134.93(18) 2_556 . . . ?
B4 B2 B3 B3 37.4(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.75(17) 2_556 . . . ?
B4 B3 B4 C1 96.42(18) 2_556 . . . ?
B4 B3 B4 B2 -0.4(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 93.4(3) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 39.82(19) . . . 2_556 ?
B5 C1 B1 B2 142.45(17) . . . . ?
B5 C1 B1 B5 102.95(18) . . . 2_556 ?
B5 C1 B2 B1 -36.07(17) . . . . ?
B5 C1 B2 B3 105.44(18) . . . . ?
B5 C1 B2 B4 66.2(2) . . . 2_556 ?
B5 C1 B2 B5 3.7(2) . . . 2_556 ?
B5 C1 B3 B2 -105.80(19) . . . . ?
B5 C1 B3 B3 -4.1(3) . . . 2_556 ?
B5 C1 B3 B4 -66.9(2) . . . 2_556 ?
B5 C1 B3 B4 35.63(17) . . . . ?
B5 C1 B4 B2 -39.98(18) . . . 2_556 ?
B5 C1 B4 B3 -142.66(15) . . . . ?
B5 C1 B4 B3 -103.31(18) . . . 2_556 ?
B5 B1 B2 C1 33.29(15) . . . . ?
B5 B1 B2 C1 134.60(18) 2_556 . . . ?
B5 B1 B2 B3 100.75(19) 2_556 . . . ?
B5 B1 B2 B3 -0.6(2) . . . . ?
B5 B1 B2 B4 37.64(17) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B5 -101.31(17) . . . 2_556 ?
B5 B1 B5 C1 -96.45(18) 2_556 . . . ?
B5 B1 B5 B1 38.1(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.9(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.35(19) 2_556 . . . ?
B5 B2 B3 C1 97.45(19) 2_556 . . . ?
B5 B2 B3 B3 -0.1(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.48(17) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.3(2) 2_556 . . . ?
