#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134597.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_7134597
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                 92.421(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7558(4)
_cell_length_b                   13.3230(4)
_cell_length_c                   17.2355(5)
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    270.01(10)
_cell_measurement_theta_max      71.9580
_cell_measurement_theta_min      4.7180
_cell_volume                     4303.0(2)
_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      270.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.954
_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      0.0178789000
_diffrn_orient_matrix_UB_12      -0.0825426000
_diffrn_orient_matrix_UB_13      0.0602802000
_diffrn_orient_matrix_UB_21      -0.0058314000
_diffrn_orient_matrix_UB_22      -0.0799463000
_diffrn_orient_matrix_UB_23      -0.0645283000
_diffrn_orient_matrix_UB_31      0.0800612000
_diffrn_orient_matrix_UB_32      0.0126545000
_diffrn_orient_matrix_UB_33      -0.0142783000
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.954
_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       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17297
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.269
_diffrn_reflns_theta_min         4.071
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43536
_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    1.395
_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         0.485
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.071
_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         4050
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0398
_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)+(0.0808P)²+0.9326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3091
_reflns_number_total             4050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_13_270_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134597
_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 1.814
_oxdiff_exptl_absorpt_empirical_full_min 0.598
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 0.42163(2) 0.74964(2) 0.74617(2) 0.02450(14) Uani 1 1 d . . . . .
O1 O 0.44461(8) 0.64959(12) 0.83217(9) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.56380(8) 0.64154(12) 0.83508(9) 0.0429(4) Uani 1 1 d . . . . .
O3 O 0.44105(8) 0.85117(12) 0.66223(9) 0.0429(4) Uani 1 1 d . . . . .
O4 O 0.56028(8) 0.85746(12) 0.67102(9) 0.0456(4) Uani 1 1 d . . . . .
O5 O 0.24958(12) 1.00765(19) 0.41966(14) 0.0751(6) Uani 1 1 d . . . . .
N1 N 0.31215(10) 0.74921(10) 0.74558(12) 0.0302(4) Uani 1 1 d . . . . .
N2A N 0.2441(10) 0.9838(8) 0.5476(6) 0.073(3) Uani 0.553(7) 1 d D . P A 1
N2B N 0.2506(12) 1.0210(11) 0.5501(8) 0.081(5) Uani 0.447(7) 1 d D . P A 2
C1 C 0.08282(10) 0.75001(12) 0.74762(13) 0.0325(5) Uani 1 1 d . . . . .
C2 C 0.16345(12) 0.74968(12) 0.74582(15) 0.0328(5) Uani 1 1 d . . . . .
C3 C 0.20390(9) 0.81859(16) 0.78909(13) 0.0418(5) Uani 1 1 d . . . . .
H3 H 0.181522 0.866285 0.819045 0.050 Uiso 1 1 calc R U . . .
C4 C 0.27737(9) 0.81618(16) 0.78756(13) 0.0401(5) Uani 1 1 d . . . . .
H4 H 0.303661 0.862933 0.816840 0.048 Uiso 1 1 calc R U . . .
C5 C 0.27375(9) 0.68229(16) 0.70431(12) 0.0393(5) Uani 1 1 d . . . . .
H5 H 0.297578 0.635182 0.675167 0.047 Uiso 1 1 calc R U . . .
C6 C 0.19997(9) 0.67989(16) 0.70295(13) 0.0407(5) Uani 1 1 d . . . . .
H6 H 0.175069 0.631861 0.673515 0.049 Uiso 1 1 calc R U . . .
C7 C 0.50372(10) 0.62106(14) 0.86096(11) 0.0334(4) Uani 1 1 d . . . . .
C8 C 0.50209(10) 0.55833(15) 0.93295(11) 0.0325(4) Uani 1 1 d . . . . .
C9 C 0.43953(11) 0.54919(18) 0.97273(14) 0.0432(5) Uani 1 1 d . . . . .
H9 H 0.398566 0.582387 0.954419 0.052 Uiso 1 1 calc R U . . .
C10 C 0.43740(11) 0.49146(17) 1.03910(13) 0.0425(5) Uani 1 1 d . . . . .
H10 H 0.395138 0.486009 1.065119 0.051 Uiso 1 1 calc R U . . .
C11 C 0.50066(10) 0.87889(14) 0.63917(11) 0.0335(4) Uani 1 1 d . . . . .
C12 C 0.50037(9) 0.94181(15) 0.56731(11) 0.0317(4) Uani 1 1 d . . . . .
C13 C 0.56368(11) 0.96809(19) 0.53427(14) 0.0463(6) Uani 1 1 d . . . . .
H13 H 0.606905 0.946997 0.557176 0.056 Uiso 1 1 calc R U . . .
C14 C 0.56311(11) 1.02545(19) 0.46750(14) 0.0477(6) Uani 1 1 d . . . . .
H14 H 0.606030 1.042234 0.445687 0.057 Uiso 1 1 calc R U . . .
C15A C 0.2501(3) 1.0374(7) 0.4876(5) 0.064(2) Uani 0.553(7) 1 d D . P A 1
H15A H 0.255496 1.106150 0.495365 0.077 Uiso 0.553(7) 1 calc R U P A 1
C15B C 0.2467(3) 0.9768(9) 0.4841(5) 0.056(2) Uani 0.447(7) 1 d D . P A 2
H15B H 0.240370 0.907751 0.487226 0.067 Uiso 0.447(7) 1 calc R U P A 2
C16A C 0.2497(9) 1.0264(11) 0.6256(8) 0.108(4) Uani 0.553(7) 1 d D . P A 1
H16A H 0.211132 1.002156 0.655281 0.163 Uiso 0.553(7) 1 calc R U P A 1
H16B H 0.247388 1.098301 0.622368 0.163 Uiso 0.553(7) 1 calc R U P A 1
H16C H 0.294345 1.006889 0.650478 0.163 Uiso 0.553(7) 1 calc R U P A 1
C16B C 0.2402(13) 0.9754(14) 0.6266(11) 0.126(8) Uani 0.447(7) 1 d D . P A 2
H16D H 0.285252 0.971084 0.654957 0.190 Uiso 0.447(7) 1 calc R U P A 2
H16E H 0.220466 0.909387 0.619776 0.190 Uiso 0.447(7) 1 calc R U P A 2
H16F H 0.208047 1.016166 0.654951 0.190 Uiso 0.447(7) 1 calc R U P A 2
C17A C 0.2373(3) 0.8758(5) 0.5422(5) 0.108(3) Uani 0.553(7) 1 d D . P A 1
H17A H 0.264224 0.845019 0.584329 0.162 Uiso 0.553(7) 1 calc R U P A 1
H17B H 0.255075 0.853325 0.493726 0.162 Uiso 0.553(7) 1 calc R U P A 1
H17C H 0.187923 0.857485 0.544790 0.162 Uiso 0.553(7) 1 calc R U P A 1
C17B C 0.2599(4) 1.1301(8) 0.5481(6) 0.112(4) Uani 0.447(7) 1 d D . P A 2
H17D H 0.258027 1.152634 0.495122 0.168 Uiso 0.447(7) 1 calc R U P A 2
H17E H 0.305323 1.147467 0.572215 0.168 Uiso 0.447(7) 1 calc R U P A 2
H17F H 0.222537 1.161673 0.575560 0.168 Uiso 0.447(7) 1 calc R U P A 2
B1 B 0.04129(13) 0.8578(2) 0.7749(2) 0.0584(9) Uani 1 1 d . . . . .
H1 H 0.069109 0.928043 0.790756 0.070 Uiso 1 1 calc R U . . .
B2 B 0.04594(16) 0.7510(2) 0.8357(2) 0.0579(9) Uani 1 1 d . . . . .
H2 H 0.076715 0.751476 0.891425 0.070 Uiso 1 1 calc R U . . .
B3 B 0.04174(13) 0.6431(2) 0.7749(2) 0.0611(9) Uani 1 1 d . . . . .
H3A H 0.069695 0.572945 0.790733 0.073 Uiso 1 1 calc R U . . .
B4 B 0.03451(13) 0.6850(3) 0.6778(2) 0.0589(9) Uani 1 1 d . . . . .
H4A H 0.057762 0.642444 0.630414 0.071 Uiso 1 1 calc R U . . .
B5 B 0.03502(13) 0.8167(3) 0.6781(2) 0.0584(8) Uani 1 1 d . . . . .
H5A H 0.058860 0.859549 0.631237 0.070 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 77.62(4) . 2_656 ?
O1 Zn1 O2 90.41(7) . 2_656 ?
O1 Zn1 O4 85.85(8) . 2_656 ?
O1 Zn1 N1 100.58(7) . . ?
O2 Zn1 Zn1 82.40(4) 2_656 2_656 ?
O2 Zn1 O4 162.74(7) 2_656 2_656 ?
O2 Zn1 N1 99.09(6) 2_656 . ?
O3 Zn1 Zn1 79.76(4) . 2_656 ?
O3 Zn1 O1 157.38(7) . . ?
O3 Zn1 O2 87.00(8) . 2_656 ?
O3 Zn1 O4 90.00(7) . 2_656 ?
O3 Zn1 N1 102.03(7) . . ?
O4 Zn1 Zn1 80.35(4) 2_656 2_656 ?
O4 Zn1 N1 98.16(6) 2_656 . ?
N1 Zn1 Zn1 177.71(6) . 2_656 ?
C7 O1 Zn1 130.23(13) . . ?
C7 O2 Zn1 123.04(13) . 2_656 ?
C11 O3 Zn1 127.66(13) . . ?
C11 O4 Zn1 125.65(13) . 2_656 ?
C4 N1 Zn1 120.44(13) . . ?
C5 N1 Zn1 121.49(13) . . ?
C5 N1 C4 118.07(17) . . ?
C15A N2A C16A 121.9(12) . . ?
C15A N2A C17A 121.3(11) . . ?
C17A N2A C16A 116.7(9) . . ?
C15B N2B C16B 127.0(16) . . ?
C15B N2B C17B 116.0(13) . . ?
C17B N2B C16B 116.8(11) . . ?
C2 C1 B1 118.37(15) . . ?
C2 C1 B2 117.7(2) . . ?
C2 C1 B3 117.98(15) . . ?
C2 C1 B4 118.96(18) . . ?
C2 C1 B5 118.74(18) . . ?
B1 C1 B4 112.62(18) . . ?
B1 C1 B5 61.65(19) . . ?
B2 C1 B1 62.57(18) . . ?
B2 C1 B3 63.29(18) . . ?
B2 C1 B4 114.17(18) . . ?
B2 C1 B5 113.61(18) . . ?
B3 C1 B1 114.3(2) . . ?
B3 C1 B4 62.36(19) . . ?
B3 C1 B5 113.52(18) . . ?
B4 C1 B5 61.7(2) . . ?
C3 C2 C1 120.72(18) . . ?
C6 C2 C1 121.95(18) . . ?
C6 C2 C3 117.30(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.47(19) . . ?
N1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.83(19) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.46(19) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.69(18) . . ?
O1 C7 C8 116.64(17) . . ?
O2 C7 C8 117.67(17) . . ?
C9 C8 C7 120.34(17) . . ?
C10 C8 C7 120.73(17) 5_667 . ?
C10 C8 C9 118.93(19) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.82(19) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 119.9 5_667 . ?
C9 C10 C8 120.2(2) . 5_667 ?
C9 C10 H10 119.9 . . ?
O3 C11 C12 117.01(17) . . ?
O4 C11 O3 125.55(18) . . ?
O4 C11 C12 117.44(17) . . ?
C13 C12 C11 120.64(17) . . ?
C14 C12 C11 120.64(17) 5_676 . ?
C14 C12 C13 118.72(19) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.42(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 120.86(19) 5_676 . ?
C12 C14 H14 119.6 5_676 . ?
C13 C14 H14 119.6 . . ?
O5 C15A N2A 126.5(11) . . ?
O5 C15A H15A 116.7 . . ?
N2A C15A H15A 116.7 . . ?
O5 C15B N2B 132.0(14) . . ?
O5 C15B H15B 114.0 . . ?
N2B C15B H15B 114.0 . . ?
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 105.8(2) . 2_556 ?
C1 B1 H1 124.5 . . ?
C1 B1 B2 58.29(16) . . ?
C1 B1 B5 104.7(2) . 2_556 ?
C1 B1 B5 59.30(16) . . ?
B1 B1 H1 121.7 2_556 . ?
B1 B1 B2 108.23(17) 2_556 . ?
B1 B1 B5 60.6(2) 2_556 . ?
B1 B1 B5 60.15(19) 2_556 2_556 ?
B2 B1 H1 121.7 . . ?
B5 B1 H1 122.4 2_556 . ?
B5 B1 H1 121.0 . . ?
B5 B1 B2 108.1(2) . . ?
B5 B1 B2 59.83(19) 2_556 . ?
B5 B1 B5 108.5(2) . 2_556 ?
C1 B2 B1 59.13(16) . . ?
C1 B2 H2 124.3 . . ?
C1 B2 B3 58.40(16) . . ?
C1 B2 B4 105.0(2) . 2_556 ?
C1 B2 B5 105.4(2) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.6(3) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.7(2) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.99(17) 2_556 . ?
B4 B2 B5 59.9(2) 2_556 2_556 ?
B5 B2 B1 59.92(17) 2_556 . ?
B5 B2 H2 122.2 2_556 . ?
B5 B2 B3 107.8(2) 2_556 . ?
C1 B3 B2 58.31(16) . . ?
C1 B3 B3 105.7(2) . 2_556 ?
C1 B3 H3A 124.4 . . ?
C1 B3 B4 59.23(16) . . ?
C1 B3 B4 104.4(2) . 2_556 ?
B2 B3 H3A 122.1 . . ?
B3 B3 B2 107.74(17) 2_556 . ?
B3 B3 H3A 121.9 2_556 . ?
B3 B3 B4 60.14(19) 2_556 2_556 ?
B3 B3 B4 60.3(2) 2_556 . ?
B4 B3 B2 59.3(2) 2_556 . ?
B4 B3 B2 107.6(2) . . ?
B4 B3 H3A 121.4 . . ?
B4 B3 H3A 122.8 2_556 . ?
B4 B3 B4 107.8(2) . 2_556 ?
C1 B4 B2 105.5(2) . 2_556 ?
C1 B4 B3 58.41(15) . . ?
C1 B4 B3 104.6(2) . 2_556 ?
C1 B4 H4A 124.6 . . ?
C1 B4 B5 59.26(15) . . ?
B2 B4 B3 108.4(2) 2_556 . ?
B2 B4 B3 60.72(17) 2_556 2_556 ?
B2 B4 H4A 121.7 2_556 . ?
B2 B4 B5 60.22(16) 2_556 . ?
B3 B4 B3 59.6(2) . 2_556 ?
B3 B4 H4A 122.3 2_556 . ?
B3 B4 H4A 121.7 . . ?
B5 B4 B3 108.3(2) . . ?
B5 B4 B3 108.63(18) . 2_556 ?
B5 B4 H4A 121.0 . . ?
C1 B5 B1 59.06(15) . . ?
C1 B5 B1 104.6(2) . 2_556 ?
C1 B5 B2 105.0(2) . 2_556 ?
C1 B5 B4 59.08(15) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.3(2) . 2_556 ?
B1 B5 B2 107.9(2) . 2_556 ?
B1 B5 B4 108.4(2) . . ?
B1 B5 H5A 121.5 . . ?
B1 B5 H5A 122.7 2_556 . ?
B2 B5 B1 60.26(17) 2_556 2_556 ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 107.94(17) . 2_556 ?
B4 B5 B2 59.85(16) . 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 2.9370(5) 2_656 ?
Zn1 O1 2.0262(14) . ?
Zn1 O2 2.0353(14) 2_656 ?
Zn1 O3 2.0248(14) . ?
Zn1 O4 2.0431(14) 2_656 ?
Zn1 N1 2.0530(19) . ?
O1 C7 1.254(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.235(9) . ?
O5 C15B 1.188(10) . ?
N1 C4 1.336(3) . ?
N1 C5 1.333(3) . ?
N2A C15A 1.266(11) . ?
N2A C16A 1.459(11) . ?
N2A C17A 1.447(11) . ?
N2B C15B 1.279(12) . ?
N2B C16B 1.472(12) . ?
N2B C17B 1.464(13) . ?
C1 C2 1.514(3) . ?
C1 B1 1.709(3) . ?
C1 B2 1.694(4) . ?
C1 B3 1.696(3) . ?
C1 B4 1.710(3) . ?
C1 B5 1.714(3) . ?
C2 C3 1.388(3) . ?
C2 C6 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.498(3) . ?
C8 C9 1.389(3) . ?
C8 C10 1.383(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.495(3) . ?
C12 C13 1.383(3) . ?
C12 C14 1.381(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C15A H15A 0.9300 . ?
C15B H15B 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B1 B1 1.738(6) 2_556 ?
B1 H1 1.1000 . ?
B1 B2 1.768(5) . ?
B1 B5 1.762(4) 2_556 ?
B1 B5 1.754(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.779(5) . ?
B2 B4 1.753(4) 2_556 ?
B2 B5 1.760(4) 2_556 ?
B3 B3 1.754(6) 2_556 ?
B3 H3A 1.1000 . ?
B3 B4 1.764(5) . ?
B3 B4 1.766(4) 2_556 ?
B4 H4A 1.1000 . ?
B4 B5 1.755(6) . ?
B5 H5A 1.1000 . ?
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 170.28(14) . . . . ?
Zn1 O2 C7 O1 13.3(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.86(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.5(3) . . . . ?
Zn1 O3 C11 C12 169.89(13) . . . . ?
Zn1 O4 C11 O3 13.7(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.69(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.85(18) . . . . ?
Zn1 N1 C5 C6 179.78(17) . . . . ?
O1 C7 C8 C9 -11.7(3) . . . . ?
O1 C7 C8 C10 168.3(2) . . . 5_667 ?
O2 C7 C8 C9 167.6(2) . . . . ?
O2 C7 C8 C10 -12.5(3) . . . 5_667 ?
O3 C11 C12 C13 -174.3(2) . . . . ?
O3 C11 C12 C14 5.5(3) . . . 5_676 ?
O4 C11 C12 C13 5.1(3) . . . . ?
O4 C11 C12 C14 -175.1(2) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C1 C2 C6 C5 -179.1(2) . . . . ?
C1 B1 B2 B3 -33.91(17) . . . . ?
C1 B1 B2 B4 -97.2(2) . . . 2_556 ?
C1 B1 B2 B5 -134.7(2) . . . 2_556 ?
C1 B1 B5 B1 134.21(16) . . . 2_556 ?
C1 B1 B5 B2 97.2(2) . . . 2_556 ?
C1 B1 B5 B4 33.84(14) . . . . ?
C1 B2 B3 B3 -97.9(3) . . . 2_556 ?
C1 B2 B3 B4 -34.27(16) . . . . ?
C1 B2 B3 B4 -134.9(2) . . . 2_556 ?
C1 B3 B4 B2 -97.2(2) . . . 2_556 ?
C1 B3 B4 B3 -134.68(17) . . . 2_556 ?
C1 B3 B4 B5 -33.37(14) . . . . ?
C1 B4 B5 B1 -96.5(2) . . . 2_556 ?
C1 B4 B5 B1 -33.83(15) . . . . ?
C1 B4 B5 B2 -134.2(2) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -108.3(2) . . . . ?
C2 C1 B1 B5 109.2(2) . . . . ?
C2 C1 B1 B5 -147.7(2) . . . 2_556 ?
C2 C1 B2 B1 109.42(18) . . . . ?
C2 C1 B2 B3 -109.23(18) . . . . ?
C2 C1 B2 B4 -148.62(18) . . . 2_556 ?
C2 C1 B2 B5 149.05(18) . . . 2_556 ?
C2 C1 B3 B2 108.7(2) . . . . ?
C2 C1 B3 B3 -149.8(3) . . . 2_556 ?
C2 C1 B3 B4 147.7(2) . . . 2_556 ?
C2 C1 B3 B4 -109.9(2) . . . . ?
C2 C1 B4 B2 -149.2(2) . . . 2_556 ?
C2 C1 B4 B3 108.4(2) . . . . ?
C2 C1 B4 B3 147.71(19) . . . 2_556 ?
C2 C1 B4 B5 -109.0(2) . . . . ?
C2 C1 B5 B1 -148.19(19) . . . 2_556 ?
C2 C1 B5 B1 -108.7(2) . . . . ?
C2 C1 B5 B2 149.3(2) . . . 2_556 ?
C2 C1 B5 B4 109.4(2) . . . . ?
C2 C3 C4 N1 -0.1(4) . . . . ?
C3 C2 C6 C5 -0.7(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.4(3) . . . . ?
C6 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C8 0.0(4) . . . 5_667 ?
C10 C8 C9 C10 0.0(4) 5_667 . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 C12 0.4(4) . . . 5_676 ?
C14 C12 C13 C14 -0.4(4) 5_676 . . . ?
C16A N2A C15A O5 176.3(12) . . . . ?
C16B N2B C15B O5 174.4(17) . . . . ?
C17A N2A C15A O5 2(2) . . . . ?
C17B N2B C15B O5 1(3) . . . . ?
B1 C1 C2 C3 22.0(3) . . . . ?
B1 C1 C2 C6 -159.6(2) . . . . ?
B1 C1 B2 B3 141.4(2) . . . . ?
B1 C1 B2 B4 102.0(2) . . . 2_556 ?
B1 C1 B2 B5 39.63(18) . . . 2_556 ?
B1 C1 B3 B2 -37.5(2) . . . . ?
B1 C1 B3 B3 64.0(4) . . . 2_556 ?
B1 C1 B3 B4 103.9(2) . . . . ?
B1 C1 B3 B4 1.5(3) . . . 2_556 ?
B1 C1 B4 B2 -4.2(3) . . . 2_556 ?
B1 C1 B4 B3 -106.6(2) . . . . ?
B1 C1 B4 B3 -67.3(3) . . . 2_556 ?
B1 C1 B4 B5 35.97(19) . . . . ?
B1 C1 B5 B1 -39.53(17) . . . 2_556 ?
B1 C1 B5 B2 -102.1(2) . . . 2_556 ?
B1 C1 B5 B4 -141.98(17) . . . . ?
B1 B1 B2 C1 97.6(3) 2_556 . . . ?
B1 B1 B2 B3 63.7(3) 2_556 . . . ?
B1 B1 B2 B4 0.4(4) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.1(3) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.21(16) 2_556 . . . ?
B1 B1 B5 B2 -37.05(16) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.37(14) 2_556 . . . ?
B1 B2 B3 C1 34.22(17) . . . . ?
B1 B2 B3 B3 -63.6(3) . . . 2_556 ?
B1 B2 B3 B4 -100.7(2) . . . 2_556 ?
B1 B2 B3 B4 0.0(3) . . . . ?
B2 C1 C2 C3 -50.0(3) . . . . ?
B2 C1 C2 C6 128.4(2) . . . . ?
B2 C1 B1 B1 -102.0(3) . . . 2_556 ?
B2 C1 B1 B5 -39.4(2) . . . 2_556 ?
B2 C1 B1 B5 -142.44(19) . . . . ?
B2 C1 B3 B3 101.4(3) . . . 2_556 ?
B2 C1 B3 B4 38.9(2) . . . 2_556 ?
B2 C1 B3 B4 141.34(19) . . . . ?
B2 C1 B4 B2 64.7(3) . . . 2_556 ?
B2 C1 B4 B3 -37.71(19) . . . . ?
B2 C1 B4 B3 1.6(3) . . . 2_556 ?
B2 C1 B4 B5 104.87(19) . . . . ?
B2 C1 B5 B1 36.19(19) . . . . ?
B2 C1 B5 B1 -3.3(3) . . . 2_556 ?
B2 C1 B5 B2 -65.9(2) . . . 2_556 ?
B2 C1 B5 B4 -105.78(18) . . . . ?
B2 B1 B5 C1 -33.08(16) . . . . ?
B2 B1 B5 B1 101.1(2) . . . 2_556 ?
B2 B1 B5 B2 64.1(3) . . . 2_556 ?
B2 B1 B5 B4 0.8(2) . . . . ?
B2 B3 B4 C1 33.89(16) . . . . ?
B2 B3 B4 B2 -63.3(3) . . . 2_556 ?
B2 B3 B4 B3 -100.8(2) . . . 2_556 ?
B2 B3 B4 B5 0.5(2) . . . . ?
B2 B4 B5 C1 134.2(2) 2_556 . . . ?
B2 B4 B5 B1 100.4(2) 2_556 . . . ?
B2 B4 B5 B1 37.7(2) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.8(2) . . . . ?
B3 C1 C2 C6 55.6(3) . . . . ?
B3 C1 B1 B1 -64.2(4) . . . 2_556 ?
B3 C1 B1 B2 37.8(2) . . . . ?
B3 C1 B1 B5 -104.7(2) . . . . ?
B3 C1 B1 B5 -1.7(3) . . . 2_556 ?
B3 C1 B2 B1 -141.4(2) . . . . ?
B3 C1 B2 B4 -39.39(18) . . . 2_556 ?
B3 C1 B2 B5 -101.7(2) . . . 2_556 ?
B3 C1 B4 B2 102.4(2) . . . 2_556 ?
B3 C1 B4 B3 39.31(17) . . . 2_556 ?
B3 C1 B4 B5 142.58(17) . . . . ?
B3 C1 B5 B1 106.0(2) . . . . ?
B3 C1 B5 B1 66.5(3) . . . 2_556 ?
B3 C1 B5 B2 3.9(3) . . . 2_556 ?
B3 C1 B5 B4 -35.95(19) . . . . ?
B3 B3 B4 C1 134.68(17) 2_556 . . . ?
B3 B3 B4 B2 37.49(16) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.31(15) 2_556 . . . ?
B3 B4 B5 C1 96.2(2) 2_556 . . . ?
B3 B4 B5 C1 33.03(15) . . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -0.80(17) . . . . ?
B3 B4 B5 B1 -63.5(2) . . . 2_556 ?
B3 B4 B5 B1 62.4(2) 2_556 . . . ?
B3 B4 B5 B2 -38.0(2) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.2(2) . . . 2_556 ?
B4 C1 C2 C3 165.0(2) . . . . ?
B4 C1 C2 C6 -16.6(3) . . . . ?
B4 C1 B1 B1 4.5(4) . . . 2_556 ?
B4 C1 B1 B2 106.5(2) . . . . ?
B4 C1 B1 B5 67.0(3) . . . 2_556 ?
B4 C1 B1 B5 -36.0(2) . . . . ?
B4 C1 B2 B1 -104.0(2) . . . . ?
B4 C1 B2 B3 37.34(19) . . . . ?
B4 C1 B2 B4 -2.1(2) . . . 2_556 ?
B4 C1 B2 B5 -64.4(3) . . . 2_556 ?
B4 C1 B3 B2 -141.34(19) . . . . ?
B4 C1 B3 B3 -39.9(3) . . . 2_556 ?
B4 C1 B3 B4 -102.4(2) . . . 2_556 ?
B4 C1 B5 B1 102.4(2) . . . 2_556 ?
B4 C1 B5 B1 141.98(17) . . . . ?
B4 C1 B5 B2 39.9(2) . . . 2_556 ?
B4 B2 B3 C1 134.9(2) 2_556 . . . ?
B4 B2 B3 B3 37.1(3) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.7(2) 2_556 . . . ?
B4 B3 B4 C1 96.5(2) 2_556 . . . ?
B4 B3 B4 B2 -0.7(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.2(3) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.1(2) 2_556 . . . ?
B5 C1 C2 C3 93.4(3) . . . . ?
B5 C1 C2 C6 -88.2(3) . . . . ?
B5 C1 B1 B1 40.4(2) . . . 2_556 ?
B5 C1 B1 B2 142.44(19) . . . . ?
B5 C1 B1 B5 103.0(2) . . . 2_556 ?
B5 C1 B2 B1 -35.84(19) . . . . ?
B5 C1 B2 B3 105.5(2) . . . . ?
B5 C1 B2 B4 66.1(2) . . . 2_556 ?
B5 C1 B2 B5 3.8(2) . . . 2_556 ?
B5 C1 B3 B2 -105.7(2) . . . . ?
B5 C1 B3 B3 -4.2(4) . . . 2_556 ?
B5 C1 B3 B4 -66.7(3) . . . 2_556 ?
B5 C1 B3 B4 35.7(2) . . . . ?
B5 C1 B4 B2 -40.2(2) . . . 2_556 ?
B5 C1 B4 B3 -142.58(17) . . . . ?
B5 C1 B4 B3 -103.3(2) . . . 2_556 ?
B5 B1 B2 C1 134.7(2) 2_556 . . . ?
B5 B1 B2 C1 33.48(16) . . . . ?
B5 B1 B2 B3 100.8(2) 2_556 . . . ?
B5 B1 B2 B3 -0.4(3) . . . . ?
B5 B1 B2 B4 -63.7(3) . . . 2_556 ?
B5 B1 B2 B4 37.5(2) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.2(2) . . . 2_556 ?
B5 B1 B5 C1 -96.4(2) 2_556 . . . ?
B5 B1 B5 B1 37.8(3) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.7(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.6(2) 2_556 . . . ?
B5 B2 B3 C1 97.4(2) 2_556 . . . ?
B5 B2 B3 B3 -0.4(4) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.2(3) 2_556 . . . ?
B5 B2 B3 B4 -37.5(2) 2_556 . . 2_556 ?
