#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:58:29 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300427 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134603.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_7134603
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                 92.876(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7450(4)
_cell_length_b                   13.2533(4)
_cell_length_c                   17.2693(4)
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    210.00(19)
_cell_measurement_theta_max      72.2020
_cell_measurement_theta_min      4.7060
_cell_volume                     4284.86(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      210.00(19)
_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 0.975
_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      0.0179484000
_diffrn_orient_matrix_UB_12      -0.0734115000
_diffrn_orient_matrix_UB_13      0.0673411000
_diffrn_orient_matrix_UB_21      -0.0068454000
_diffrn_orient_matrix_UB_22      -0.0896552000
_diffrn_orient_matrix_UB_23      -0.0566405000
_diffrn_orient_matrix_UB_31      0.0800431000
_diffrn_orient_matrix_UB_32      0.0087823000
_diffrn_orient_matrix_UB_33      -0.0153129000
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_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            20239
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.538
_diffrn_reflns_theta_min         4.087
_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  0.44885
_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    1.401
_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         0.559
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0363
_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)+(0.0724P)²+1.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3363
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_07_210_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134603
_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 2.107
_oxdiff_exptl_absorpt_empirical_full_min 0.596
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 0.42154(2) 0.74953(2) 0.74552(2) 0.01960(12) Uani 1 1 d . . . . .
O1 O 0.44524(7) 0.64949(12) 0.83153(8) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.56461(7) 0.64078(11) 0.83557(7) 0.0348(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85102(11) 0.66175(7) 0.0350(3) Uani 1 1 d . . . . .
O4 O 0.56037(7) 0.85842(11) 0.67202(8) 0.0382(3) Uani 1 1 d . . . . .
O5 O 0.24965(9) 1.00966(15) 0.42008(11) 0.0588(5) Uani 1 1 d . . . . .
N1 N 0.31208(9) 0.74889(10) 0.74460(10) 0.0247(4) Uani 1 1 d . . . . .
N2A N 0.2431(7) 0.9858(7) 0.5488(5) 0.053(2) Uani 0.563(5) 1 d D . P A 1
N2B N 0.2507(10) 1.0219(9) 0.5498(7) 0.066(4) Uani 0.437(5) 1 d D . P A 2
C1 C 0.08286(10) 0.74991(12) 0.74708(12) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.16322(11) 0.74958(12) 0.74549(13) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.20423(9) 0.81899(15) 0.78845(11) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.181977 0.867773 0.818530 0.040 Uiso 1 1 calc R U . . .
C4 C 0.27764(8) 0.81612(15) 0.78684(10) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.304575 0.863276 0.816600 0.038 Uiso 1 1 calc R U . . .
C5 C 0.27335(8) 0.68149(15) 0.70371(10) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.297241 0.633658 0.674274 0.038 Uiso 1 1 calc R U . . .
C6 C 0.19944(9) 0.67865(15) 0.70256(11) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.174018 0.629526 0.673220 0.039 Uiso 1 1 calc R U . . .
C7 C 0.50436(9) 0.62070(14) 0.86080(9) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.50241(9) 0.55822(14) 0.93294(10) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.43990(10) 0.55121(16) 0.97259(11) 0.0339(4) Uani 1 1 d . . . . .
H9 H 0.398851 0.585949 0.953861 0.041 Uiso 1 1 calc R U . . .
C10 C 0.43730(10) 0.49387(15) 1.03918(11) 0.0327(4) Uani 1 1 d . . . . .
H10 H 0.394760 0.490088 1.065632 0.039 Uiso 1 1 calc R U . . .
C11 C 0.50062(9) 0.87913(14) 0.63954(9) 0.0275(4) Uani 1 1 d . . . . .
C12 C 0.50040(9) 0.94193(14) 0.56744(10) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.56390(10) 0.96566(17) 0.53370(12) 0.0353(4) Uani 1 1 d . . . . .
H13 H 0.607511 0.942781 0.556555 0.042 Uiso 1 1 calc R U . . .
C14 C 0.56342(10) 1.02269(17) 0.46677(12) 0.0367(5) Uani 1 1 d . . . . .
H14 H 0.606734 1.037718 0.444127 0.044 Uiso 1 1 calc R U . . .
C15A C 0.2497(2) 1.0383(6) 0.4875(3) 0.0485(13) Uani 0.563(5) 1 d D . P A 1
H15A H 0.255296 1.108158 0.495122 0.058 Uiso 0.563(5) 1 calc R U P A 1
C15B C 0.2458(3) 0.9748(7) 0.4844(4) 0.0471(16) Uani 0.437(5) 1 d D . P A 2
H15B H 0.238332 0.904753 0.487051 0.057 Uiso 0.437(5) 1 calc R U P A 2
C16A C 0.2479(7) 1.0278(7) 0.6273(6) 0.089(3) Uani 0.563(5) 1 d D . P A 1
H16A H 0.205006 1.010933 0.653628 0.133 Uiso 0.563(5) 1 calc R U P A 1
H16B H 0.252730 1.100524 0.624462 0.133 Uiso 0.563(5) 1 calc R U P A 1
H16C H 0.289206 0.999654 0.655719 0.133 Uiso 0.563(5) 1 calc R U P A 1
C16B C 0.2406(10) 0.9742(9) 0.6246(8) 0.092(4) Uani 0.437(5) 1 d D . P A 2
H16D H 0.283445 0.982461 0.657860 0.138 Uiso 0.437(5) 1 calc R U P A 2
H16E H 0.230967 0.902844 0.617011 0.138 Uiso 0.437(5) 1 calc R U P A 2
H16F H 0.200529 1.005499 0.648786 0.138 Uiso 0.437(5) 1 calc R U P A 2
C17A C 0.2374(3) 0.8761(4) 0.5430(4) 0.087(2) Uani 0.563(5) 1 d D . P A 1
H17A H 0.277017 0.845106 0.572440 0.130 Uiso 0.563(5) 1 calc R U P A 1
H17B H 0.238515 0.855981 0.489094 0.130 Uiso 0.563(5) 1 calc R U P A 1
H17C H 0.192743 0.854288 0.563734 0.130 Uiso 0.563(5) 1 calc R U P A 1
C17B C 0.2595(4) 1.1303(6) 0.5495(5) 0.086(3) Uani 0.437(5) 1 d D . P A 2
H17D H 0.256723 1.154573 0.496412 0.129 Uiso 0.437(5) 1 calc R U P A 2
H17E H 0.305595 1.147700 0.573762 0.129 Uiso 0.437(5) 1 calc R U P A 2
H17F H 0.221921 1.161256 0.577964 0.129 Uiso 0.437(5) 1 calc R U P A 2
B1 B 0.04168(11) 0.85871(19) 0.77530(16) 0.0399(6) Uani 1 1 d . . . . .
H1 H 0.069902 0.929791 0.791660 0.048 Uiso 1 1 calc R U . . .
B2 B 0.04683(13) 0.75056(18) 0.83611(15) 0.0393(6) Uani 1 1 d . . . . .
H2 H 0.078383 0.750911 0.892245 0.047 Uiso 1 1 calc R U . . .
B3 B 0.04199(11) 0.64162(18) 0.77515(16) 0.0394(5) Uani 1 1 d . . . . .
H3A H 0.070409 0.570618 0.791293 0.047 Uiso 1 1 calc R U . . .
B4 B 0.03366(11) 0.6835(2) 0.67749(15) 0.0400(6) Uani 1 1 d . . . . .
H4A H 0.056601 0.639927 0.629815 0.048 Uiso 1 1 calc R U . . .
B5 B 0.03424(11) 0.8172(2) 0.67744(15) 0.0396(6) Uani 1 1 d . . . . .
H5A H 0.057738 0.860751 0.630080 0.047 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 77.23(4) . 2_656 ?
O1 Zn1 O2 90.58(6) . 2_656 ?
O1 Zn1 O4 85.90(7) . 2_656 ?
O1 Zn1 N1 100.70(6) . . ?
O2 Zn1 Zn1 82.78(4) 2_656 2_656 ?
O2 Zn1 O4 163.14(6) 2_656 2_656 ?
O2 Zn1 N1 98.85(6) 2_656 . ?
O3 Zn1 Zn1 79.76(4) . 2_656 ?
O3 Zn1 O1 156.99(6) . . ?
O3 Zn1 O2 86.86(7) . 2_656 ?
O3 Zn1 O4 89.95(6) . 2_656 ?
O3 Zn1 N1 102.29(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 98.00(6) 2_656 . ?
N1 Zn1 Zn1 177.41(5) . 2_656 ?
C7 O1 Zn1 130.71(12) . . ?
C7 O2 Zn1 122.36(12) . 2_656 ?
C11 O3 Zn1 127.60(12) . . ?
C11 O4 Zn1 125.30(12) . 2_656 ?
C4 N1 Zn1 120.20(12) . . ?
C5 N1 Zn1 121.71(12) . . ?
C5 N1 C4 118.08(16) . . ?
C15A N2A C16A 123.8(9) . . ?
C15A N2A C17A 119.7(8) . . ?
C17A N2A C16A 116.2(7) . . ?
C15B N2B C16B 124.0(12) . . ?
C15B N2B C17B 118.7(11) . . ?
C17B N2B C16B 117.0(9) . . ?
C2 C1 B1 118.11(14) . . ?
C2 C1 B2 117.15(17) . . ?
C2 C1 B3 117.73(14) . . ?
C2 C1 B4 119.13(16) . . ?
C2 C1 B5 118.89(16) . . ?
B1 C1 B4 113.26(15) . . ?
B1 C1 B5 62.19(14) . . ?
B2 C1 B1 62.44(14) . . ?
B2 C1 B4 114.13(15) . . ?
B2 C1 B5 113.99(15) . . ?
B3 C1 B1 114.24(17) . . ?
B3 C1 B2 63.01(14) . . ?
B3 C1 B4 62.37(14) . . ?
B3 C1 B5 113.85(15) . . ?
B4 C1 B5 61.98(16) . . ?
C3 C2 C1 120.99(17) . . ?
C3 C2 C6 117.32(18) . . ?
C6 C2 C1 121.68(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.82(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.62(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.97(17) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.18(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.87(16) . . ?
O1 C7 C8 116.46(15) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.20(16) . . ?
C10 C8 C7 120.64(15) 5_667 . ?
C10 C8 C9 119.16(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.85(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.99(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 O4 125.84(16) . . ?
O3 C11 C12 116.93(15) . . ?
O4 C11 C12 117.23(15) . . ?
C13 C12 C11 120.56(16) . . ?
C13 C12 C14 118.93(17) . 5_676 ?
C14 C12 C11 120.51(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.40(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 128.5(8) . . ?
O5 C15A H15A 115.7 . . ?
N2A C15A H15A 115.7 . . ?
O5 C15B N2B 127.9(11) . . ?
O5 C15B H15B 116.0 . . ?
N2B C15B H15B 116.0 . . ?
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 105.12(15) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.57(13) . . ?
C1 B1 B5 59.00(13) . . ?
C1 B1 B5 104.71(17) . 2_556 ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.39(14) 2_556 . ?
B1 B1 B5 60.70(15) 2_556 2_556 ?
B1 B1 B5 59.99(17) 2_556 . ?
B2 B1 H1 121.5 . . ?
B5 B1 H1 121.2 . . ?
B5 B1 H1 122.2 2_556 . ?
B5 B1 B2 59.74(15) 2_556 . ?
B5 B1 B2 108.17(17) . . ?
B5 B1 B5 108.49(17) 2_556 . ?
C1 B2 B1 58.99(13) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.45(13) . . ?
C1 B2 B4 104.63(17) . 2_556 ?
C1 B2 B5 105.06(17) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.70(19) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.95(17) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.64(14) 2_556 . ?
B4 B2 B5 60.44(16) 2_556 2_556 ?
B5 B2 B1 59.77(13) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.99(17) 2_556 . ?
C1 B3 B2 58.53(13) . . ?
C1 B3 B3 105.23(15) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.46(17) . 2_556 ?
C1 B3 B4 59.13(13) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 107.98(14) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.80(16) 2_556 . ?
B3 B3 B4 60.54(15) 2_556 2_556 ?
B4 B3 B2 59.34(15) 2_556 . ?
B4 B3 B2 107.85(17) . . ?
B4 B3 H3A 122.5 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 107.93(17) 2_556 . ?
C1 B4 B2 105.16(16) . 2_556 ?
C1 B4 B3 104.63(17) . 2_556 ?
C1 B4 B3 58.50(13) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 59.05(12) . . ?
B2 B4 B3 108.62(17) 2_556 . ?
B2 B4 B3 61.02(13) 2_556 2_556 ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 59.96(13) 2_556 . ?
B3 B4 B3 59.66(16) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 B5 108.69(15) 2_556 . ?
B5 B4 B3 108.24(16) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.81(12) . . ?
C1 B5 B1 104.45(17) . 2_556 ?
C1 B5 B2 104.82(16) . 2_556 ?
C1 B5 B4 58.97(12) . . ?
C1 B5 H5A 124.6 . . ?
B1 B5 B1 59.32(16) 2_556 . ?
B1 B5 B4 107.86(15) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 60.50(13) 2_556 2_556 ?
B2 B5 B1 107.91(17) 2_556 . ?
B2 B5 B4 59.59(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.03(16) . . ?
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 2.9379(4) 2_656 ?
Zn1 O1 2.0237(13) . ?
Zn1 O2 2.0353(13) 2_656 ?
Zn1 O3 2.0215(13) . ?
Zn1 O4 2.0439(13) 2_656 ?
Zn1 N1 2.0510(18) . ?
O1 C7 1.254(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.224(6) . ?
O5 C15B 1.208(7) . ?
N1 C4 1.338(2) . ?
N1 C5 1.331(2) . ?
N2A C15A 1.279(9) . ?
N2A C16A 1.464(9) . ?
N2A C17A 1.461(10) . ?
N2B C15B 1.290(12) . ?
N2B C16B 1.460(11) . ?
N2B C17B 1.446(12) . ?
C1 C2 1.508(3) . ?
C1 B1 1.718(3) . ?
C1 B2 1.710(3) . ?
C1 B3 1.708(3) . ?
C1 B4 1.720(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.389(3) . ?
C2 C6 1.395(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.498(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.390(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.497(2) . ?
C12 C13 1.387(3) . ?
C12 C14 1.389(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.381(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 1.752(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.777(4) . ?
B1 B5 1.776(4) . ?
B1 B5 1.764(3) 2_556 ?
B2 H2 1.1100 . ?
B2 B3 1.786(4) . ?
B2 B4 1.757(3) 2_556 ?
B2 B5 1.763(3) 2_556 ?
B3 B3 1.760(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.762(3) 2_556 ?
B3 B4 1.775(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.772(4) . ?
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 -8.9(3) . . . . ?
Zn1 O1 C7 C8 170.06(12) . . . . ?
Zn1 O2 C7 O1 13.4(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.57(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 169.85(12) . . . . ?
Zn1 O4 C11 O3 14.3(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.95(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.90(15) . . . . ?
Zn1 N1 C5 C6 179.38(15) . . . . ?
O1 C7 C8 C9 -12.6(3) . . . . ?
O1 C7 C8 C10 167.00(18) . . . 5_667 ?
O2 C7 C8 C9 166.46(18) . . . . ?
O2 C7 C8 C10 -13.9(3) . . . 5_667 ?
O3 C11 C12 C13 -172.08(18) . . . . ?
O3 C11 C12 C14 7.9(3) . . . 5_676 ?
O4 C11 C12 C13 7.3(3) . . . . ?
O4 C11 C12 C14 -172.76(19) . . . 5_676 ?
N1 C5 C6 C2 0.5(3) . . . . ?
C1 C2 C3 C4 179.07(18) . . . . ?
C1 C2 C6 C5 -179.52(19) . . . . ?
C1 B1 B2 B3 -33.63(15) . . . . ?
C1 B1 B2 B4 -96.61(18) . . . 2_556 ?
C1 B1 B2 B5 -134.53(17) . . . 2_556 ?
C1 B1 B5 B1 134.30(14) . . . 2_556 ?
C1 B1 B5 B2 96.81(18) . . . 2_556 ?
C1 B1 B5 B4 33.82(12) . . . . ?
C1 B2 B3 B3 -97.2(2) . . . 2_556 ?
C1 B2 B3 B4 -134.68(17) . . . 2_556 ?
C1 B2 B3 B4 -34.00(14) . . . . ?
C1 B3 B4 B2 -96.73(18) . . . 2_556 ?
C1 B3 B4 B3 -134.59(14) . . . 2_556 ?
C1 B3 B4 B5 -33.17(12) . . . . ?
C1 B4 B5 B1 -96.44(18) . . . 2_556 ?
C1 B4 B5 B1 -33.76(13) . . . . ?
C1 B4 B5 B2 -134.35(18) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.7(2) . . . . ?
C2 C1 B1 B5 -147.29(18) . . . 2_556 ?
C2 C1 B2 B1 109.24(16) . . . . ?
C2 C1 B2 B3 -109.00(17) . . . . ?
C2 C1 B2 B4 -148.36(16) . . . 2_556 ?
C2 C1 B2 B5 148.88(16) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.86(19) . . . 2_556 ?
C2 C1 B3 B4 147.29(18) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B4 B2 -149.15(17) . . . 2_556 ?
C2 C1 B4 B3 147.46(17) . . . 2_556 ?
C2 C1 B4 B3 108.03(18) . . . . ?
C2 C1 B4 B5 -109.26(18) . . . . ?
C2 C1 B5 B1 -147.97(16) . . . 2_556 ?
C2 C1 B5 B1 -108.50(18) . . . . ?
C2 C1 B5 B2 149.28(17) . . . 2_556 ?
C2 C1 B5 B4 109.65(18) . . . . ?
C2 C3 C4 N1 0.5(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -1.1(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 179.99(18) . . . . ?
C8 C9 C10 C8 -0.4(3) . . . 5_667 ?
C10 C8 C9 C10 0.4(3) 5_667 . . . ?
C11 C12 C13 C14 179.32(19) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 176.5(9) . . . . ?
C16B N2B C15B O5 175.7(13) . . . . ?
C17A N2A C15A O5 2.7(15) . . . . ?
C17B N2B C15B O5 2(2) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.37(19) . . . . ?
B1 C1 B2 B3 141.75(17) . . . . ?
B1 C1 B2 B4 102.40(17) . . . 2_556 ?
B1 C1 B2 B5 39.63(15) . . . 2_556 ?
B1 C1 B3 B2 -37.00(18) . . . . ?
B1 C1 B3 B3 65.0(3) . . . 2_556 ?
B1 C1 B3 B4 104.67(19) . . . . ?
B1 C1 B3 B4 2.2(3) . . . 2_556 ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -66.8(2) . . . 2_556 ?
B1 C1 B4 B3 -106.22(19) . . . . ?
B1 C1 B4 B5 36.49(15) . . . . ?
B1 C1 B5 B1 -39.46(14) . . . 2_556 ?
B1 C1 B5 B2 -102.22(17) . . . 2_556 ?
B1 C1 B5 B4 -141.85(15) . . . . ?
B1 B1 B2 C1 96.8(2) 2_556 . . . ?
B1 B1 B2 B3 63.2(2) 2_556 . . . ?
B1 B1 B2 B4 0.2(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.70(19) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.30(14) 2_556 . . . ?
B1 B1 B5 B2 -37.49(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.48(13) 2_556 . . . ?
B1 B2 B3 C1 33.84(15) . . . . ?
B1 B2 B3 B3 -63.4(2) . . . 2_556 ?
B1 B2 B3 B4 -100.83(18) . . . 2_556 ?
B1 B2 B3 B4 -0.2(2) . . . . ?
B2 C1 C2 C3 -50.5(2) . . . . ?
B2 C1 C2 C6 128.0(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -39.54(16) . . . 2_556 ?
B2 C1 B1 B5 -142.53(17) . . . . ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 39.17(16) . . . 2_556 ?
B2 C1 B3 B4 141.67(16) . . . . ?
B2 C1 B4 B2 65.5(2) . . . 2_556 ?
B2 C1 B4 B3 2.2(2) . . . 2_556 ?
B2 C1 B4 B3 -37.27(16) . . . . ?
B2 C1 B4 B5 105.44(16) . . . . ?
B2 C1 B5 B1 -3.3(2) . . . 2_556 ?
B2 C1 B5 B1 36.18(16) . . . . ?
B2 C1 B5 B2 -66.04(19) . . . 2_556 ?
B2 C1 B5 B4 -105.67(16) . . . . ?
B2 B1 B5 C1 -33.12(14) . . . . ?
B2 B1 B5 B1 101.18(16) . . . 2_556 ?
B2 B1 B5 B2 63.7(2) . . . 2_556 ?
B2 B1 B5 B4 0.71(19) . . . . ?
B2 B3 B4 C1 33.76(14) . . . . ?
B2 B3 B4 B2 -63.0(2) . . . 2_556 ?
B2 B3 B4 B3 -100.83(16) . . . 2_556 ?
B2 B3 B4 B5 0.60(18) . . . . ?
B2 B4 B5 C1 134.35(18) 2_556 . . . ?
B2 B4 B5 B1 37.92(16) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.60(18) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 55.9(3) . . . . ?
B3 C1 B1 B1 -65.4(3) . . . 2_556 ?
B3 C1 B1 B2 37.22(18) . . . . ?
B3 C1 B1 B5 -105.30(19) . . . . ?
B3 C1 B1 B5 -2.3(3) . . . 2_556 ?
B3 C1 B2 B1 -141.75(17) . . . . ?
B3 C1 B2 B4 -39.36(15) . . . 2_556 ?
B3 C1 B2 B5 -102.12(18) . . . 2_556 ?
B3 C1 B4 B2 102.82(18) . . . 2_556 ?
B3 C1 B4 B3 39.44(14) . . . 2_556 ?
B3 C1 B4 B5 142.71(15) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B1 105.9(2) . . . . ?
B3 C1 B5 B2 3.7(2) . . . 2_556 ?
B3 C1 B5 B4 -35.94(15) . . . . ?
B3 B3 B4 C1 134.59(14) 2_556 . . . ?
B3 B3 B4 B2 37.85(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.42(13) 2_556 . . . ?
B3 B4 B5 C1 96.21(19) 2_556 . . . ?
B3 B4 B5 C1 32.95(13) . . . . ?
B3 B4 B5 B1 -63.49(19) . . . 2_556 ?
B3 B4 B5 B1 -0.2(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 62.45(19) 2_556 . . . ?
B3 B4 B5 B1 -0.81(16) . . . . ?
B3 B4 B5 B2 -101.40(18) . . . 2_556 ?
B3 B4 B5 B2 -38.15(16) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.25(19) . . . . ?
B4 C1 C2 C6 -16.3(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.12(18) . . . . ?
B4 C1 B1 B5 -36.41(16) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B2 B1 -104.73(17) . . . . ?
B4 C1 B2 B3 37.02(16) . . . . ?
B4 C1 B2 B4 -2.34(19) . . . 2_556 ?
B4 C1 B2 B5 -65.1(2) . . . 2_556 ?
B4 C1 B3 B2 -141.67(16) . . . . ?
B4 C1 B3 B3 -39.64(18) . . . 2_556 ?
B4 C1 B3 B4 -102.49(17) . . . 2_556 ?
B4 C1 B5 B1 141.85(15) . . . . ?
B4 C1 B5 B1 102.39(17) . . . 2_556 ?
B4 C1 B5 B2 39.63(16) . . . 2_556 ?
B4 B2 B3 C1 134.68(17) 2_556 . . . ?
B4 B2 B3 B3 37.48(19) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.67(16) 2_556 . . . ?
B4 B3 B4 C1 96.44(17) 2_556 . . . ?
B4 B3 B4 B2 -0.3(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.1(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.28(18) 2_556 . . . ?
B5 C1 C2 C3 93.1(2) . . . . ?
B5 C1 C2 C6 -88.4(2) . . . . ?
B5 C1 B1 B1 39.94(18) . . . 2_556 ?
B5 C1 B1 B2 142.53(17) . . . . ?
B5 C1 B1 B5 102.99(17) . . . 2_556 ?
B5 C1 B2 B1 -36.08(16) . . . . ?
B5 C1 B2 B3 105.67(17) . . . . ?
B5 C1 B2 B4 66.3(2) . . . 2_556 ?
B5 C1 B2 B5 3.55(19) . . . 2_556 ?
B5 C1 B3 B2 -105.88(18) . . . . ?
B5 C1 B3 B3 -3.9(3) . . . 2_556 ?
B5 C1 B3 B4 35.79(16) . . . . ?
B5 C1 B3 B4 -66.7(2) . . . 2_556 ?
B5 C1 B4 B2 -39.89(17) . . . 2_556 ?
B5 C1 B4 B3 -103.27(17) . . . 2_556 ?
B5 C1 B4 B3 -142.71(15) . . . . ?
B5 B1 B2 C1 33.29(14) . . . . ?
B5 B1 B2 C1 134.53(17) 2_556 . . . ?
B5 B1 B2 B3 -0.3(2) . . . . ?
B5 B1 B2 B3 100.90(18) 2_556 . . . ?
B5 B1 B2 B4 -63.3(2) . . . 2_556 ?
B5 B1 B2 B4 37.92(16) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.24(17) . . . 2_556 ?
B5 B1 B5 C1 -96.40(17) 2_556 . . . ?
B5 B1 B5 B1 37.9(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.4(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.58(18) 2_556 . . . ?
B5 B2 B3 C1 96.97(18) 2_556 . . . ?
B5 B2 B3 B3 -0.2(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.71(16) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.0(2) 2_556 . . . ?
