#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134591.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_7134591
loop_
_publ_author_name
'Windsor, Hunter J.'
'Carraro, Thomas J. C.'
'Walwyn, Robert J.'
'Rendina, Louis M.'
'Kepert, Cameron J.'
_publ_section_title
;
 A new carborane scaffold for assembling metal--organic frameworks
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9634
_journal_page_last               9637
_journal_paper_doi               10.1039/D5CC02620B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C14 H13 B5 N O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C17 H20 B5 N2 O5 Zn'
_chemical_formula_weight         451.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7418(3)
_cell_length_b                   13.2211(3)
_cell_length_c                   17.2876(4)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    180.00(19)
_cell_measurement_theta_max      71.9500
_cell_measurement_theta_min      4.7240
_cell_volume                     4277.57(15)
_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      180.00(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -8.00   0.50    0.12    --  -42.10 121.00  94.00  156
  2  ω     14.00  86.00   0.50    0.12    --   42.10-121.00  12.00  144
  3  ω     14.00  89.00   0.50    0.12    --   45.00-121.00  12.00  150
  4  ω    -98.00 -31.00   0.50    0.12    -- -103.00 121.00  94.00  134
  5  ω   -174.00 -90.00   0.50    0.12    -- -103.00-121.00  12.00  168
  6  ω    -56.00 -27.00   0.50    0.12    --  -42.10 -57.00 127.19   58
  7  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -90.00   98
  8  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-120.00   98
  9  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-150.00   98
 10  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-180.00   98
 11  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -30.00   98
 12  ω   -174.00 -89.00   0.50    0.12    -- -103.00 -48.00 103.54  170
 13  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00 -30.00   82
 14  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00-120.00   82
 15  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  82.91  128
 16  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -60.00  112
 17  ω   -167.00 -89.00   0.50    0.12    -- -103.00 -36.00  21.06  156
 18  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00 -14.87  128
 19  ω    -93.00 -29.00   0.50    0.12    -- -103.00  91.00  63.80  128
 20  ω    -92.00 -30.00   0.50    0.12    -- -103.00  98.00  -5.92  124
 21  ω   -102.00 -31.00   0.50    0.12    -- -103.00 130.00   4.67  142
 22  ω    -92.00 -30.00   0.50    0.12    -- -103.00  96.00 105.53  124
 23  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  13.80  128
 24  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -30.00  112
 25  ω   -171.00 -99.00   0.50    0.12    -- -103.00 -77.00 120.00  144
 26  ω    -93.00 -65.00   0.50    0.12    -- -103.00  91.00  44.26   56
 27  ω   -167.00-142.00   0.50    0.12    -- -103.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195958000
_diffrn_orient_matrix_UB_12      -0.0705353000
_diffrn_orient_matrix_UB_13      0.0688418000
_diffrn_orient_matrix_UB_21      -0.0056289000
_diffrn_orient_matrix_UB_22      -0.0920852000
_diffrn_orient_matrix_UB_23      -0.0545528000
_diffrn_orient_matrix_UB_31      0.0797533000
_diffrn_orient_matrix_UB_32      0.0107170000
_diffrn_orient_matrix_UB_33      -0.0158908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_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            20011
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.315
_diffrn_reflns_theta_min         4.094
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0373
_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)+(0.0745P)²+2.7292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3454
_reflns_number_total             4138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_04_180_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_original_cell_volume        4277.58(15)
_cod_database_code               7134591
_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 1.806
_oxdiff_exptl_absorpt_empirical_full_min 0.644
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42150(2) 0.74951(2) 0.74523(2) 0.01774(12) Uani 1 1 d . . . . .
O1 O 0.44557(7) 0.64958(12) 0.83121(8) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.56497(7) 0.64012(11) 0.83561(8) 0.0315(3) Uani 1 1 d . . . . .
O3 O 0.44100(7) 0.85093(11) 0.66156(8) 0.0315(3) Uani 1 1 d . . . . .
O4 O 0.56046(7) 0.85883(11) 0.67239(8) 0.0342(3) Uani 1 1 d . . . . .
O5 O 0.24963(9) 1.01021(15) 0.42018(10) 0.0510(4) Uani 1 1 d . . . . .
N1 N 0.31229(9) 0.74867(10) 0.74461(10) 0.0228(4) Uani 1 1 d . . . . .
N2A N 0.2439(8) 0.9858(7) 0.5497(4) 0.0476(19) Uani 0.579(5) 1 d D . P A 1
N2B N 0.2492(11) 1.0207(9) 0.5495(7) 0.056(4) Uani 0.421(5) 1 d D . P A 2
C1 C 0.08286(10) 0.74985(12) 0.74694(12) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.16313(11) 0.74954(12) 0.74528(13) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.20436(9) 0.81901(15) 0.78834(11) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.181951 0.868258 0.818871 0.036 Uiso 1 1 calc R U . . .
C4 C 0.27784(9) 0.81632(15) 0.78664(11) 0.0285(4) Uani 1 1 d . . . . .
H4 H 0.305108 0.864361 0.816481 0.034 Uiso 1 1 calc R U . . .
C5 C 0.27320(9) 0.68091(15) 0.70342(10) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.297212 0.632509 0.673597 0.034 Uiso 1 1 calc R U . . .
C6 C 0.19936(9) 0.67825(15) 0.70236(11) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.173546 0.628471 0.672766 0.035 Uiso 1 1 calc R U . . .
C7 C 0.50463(10) 0.62055(14) 0.86083(10) 0.0253(4) Uani 1 1 d . . . . .
C8 C 0.50257(9) 0.55808(14) 0.93292(10) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.44001(10) 0.55206(16) 0.97257(11) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.398705 0.587731 0.953563 0.036 Uiso 1 1 calc R U . . .
C10 C 0.43720(10) 0.49500(15) 1.03908(11) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.394264 0.491859 1.065811 0.036 Uiso 1 1 calc R U . . .
C11 C 0.50072(10) 0.87935(14) 0.63969(10) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.50049(9) 0.94204(14) 0.56752(10) 0.0231(4) Uani 1 1 d . . . . .
C13 C 0.56401(10) 0.96484(17) 0.53361(12) 0.0313(4) Uani 1 1 d . . . . .
H13 H 0.608045 0.941055 0.556548 0.038 Uiso 1 1 calc R U . . .
C14 C 0.56352(10) 1.02193(16) 0.46666(12) 0.0320(4) Uani 1 1 d . . . . .
H14 H 0.607261 1.036761 0.443717 0.038 Uiso 1 1 calc R U . . .
C15A C 0.24967(19) 1.0386(5) 0.4878(3) 0.0419(11) Uani 0.579(5) 1 d D . P A 1
H15A H 0.254666 1.109482 0.495471 0.050 Uiso 0.579(5) 1 calc R U P A 1
C15B C 0.2457(3) 0.9740(6) 0.4839(4) 0.0415(16) Uani 0.421(5) 1 d D . P A 2
H15B H 0.239133 0.902777 0.486050 0.050 Uiso 0.421(5) 1 calc R U P A 2
C16A C 0.2466(6) 1.0279(6) 0.6277(5) 0.078(2) Uani 0.579(5) 1 d D . P A 1
H16A H 0.202835 1.009989 0.653120 0.117 Uiso 0.579(5) 1 calc R U P A 1
H16B H 0.250743 1.101709 0.624913 0.117 Uiso 0.579(5) 1 calc R U P A 1
H16C H 0.288075 1.000385 0.657585 0.117 Uiso 0.579(5) 1 calc R U P A 1
C16B C 0.2412(8) 0.9718(8) 0.6237(7) 0.077(3) Uani 0.421(5) 1 d D . P A 2
H16D H 0.285438 0.979469 0.656013 0.116 Uiso 0.421(5) 1 calc R U P A 2
H16E H 0.231140 0.899749 0.615502 0.116 Uiso 0.421(5) 1 calc R U P A 2
H16F H 0.201597 1.003188 0.649694 0.116 Uiso 0.421(5) 1 calc R U P A 2
C17A C 0.2372(3) 0.8759(4) 0.5434(4) 0.0769(18) Uani 0.579(5) 1 d D . P A 1
H17A H 0.276119 0.843669 0.574539 0.115 Uiso 0.579(5) 1 calc R U P A 1
H17B H 0.239844 0.855665 0.489121 0.115 Uiso 0.579(5) 1 calc R U P A 1
H17C H 0.191220 0.854643 0.562459 0.115 Uiso 0.579(5) 1 calc R U P A 1
C17B C 0.2592(4) 1.1298(6) 0.5507(5) 0.076(3) Uani 0.421(5) 1 d D . P A 2
H17D H 0.260839 1.154959 0.497509 0.114 Uiso 0.421(5) 1 calc R U P A 2
H17E H 0.304198 1.146152 0.579514 0.114 Uiso 0.421(5) 1 calc R U P A 2
H17F H 0.219407 1.161721 0.575932 0.114 Uiso 0.421(5) 1 calc R U P A 2
B1 B 0.04173(11) 0.85887(18) 0.77531(15) 0.0337(5) Uani 1 1 d . . . . .
H1 H 0.070243 0.930770 0.791821 0.040 Uiso 1 1 calc R U . . .
B2 B 0.04712(13) 0.75038(17) 0.83623(15) 0.0332(6) Uani 1 1 d . . . . .
H2 H 0.079147 0.750710 0.892797 0.040 Uiso 1 1 calc R U . . .
B3 B 0.04215(11) 0.64129(18) 0.77531(15) 0.0340(5) Uani 1 1 d . . . . .
H3A H 0.070941 0.569568 0.791715 0.041 Uiso 1 1 calc R U . . .
B4 B 0.03349(11) 0.6830(2) 0.67727(14) 0.0342(5) Uani 1 1 d . . . . .
H4A H 0.056476 0.638788 0.629273 0.041 Uiso 1 1 calc R U . . .
B5 B 0.03407(11) 0.8173(2) 0.67711(14) 0.0340(5) Uani 1 1 d . . . . .
H5A H 0.057600 0.861329 0.629309 0.041 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 77.01(4) . 2_656 ?
O1 Zn1 O2 90.53(6) . 2_656 ?
O1 Zn1 O4 85.85(7) . 2_656 ?
O1 Zn1 N1 100.62(6) . . ?
O2 Zn1 Zn1 82.97(4) 2_656 2_656 ?
O2 Zn1 O4 163.35(6) 2_656 2_656 ?
O2 Zn1 N1 98.84(6) 2_656 . ?
O3 Zn1 Zn1 79.71(4) . 2_656 ?
O3 Zn1 O1 156.71(6) . . ?
O3 Zn1 O2 86.91(7) . 2_656 ?
O3 Zn1 O4 90.00(6) . 2_656 ?
O3 Zn1 N1 102.65(6) . . ?
O4 Zn1 Zn1 80.38(4) 2_656 2_656 ?
O4 Zn1 N1 97.80(6) 2_656 . ?
N1 Zn1 Zn1 177.07(5) . 2_656 ?
C7 O1 Zn1 131.10(12) . . ?
C7 O2 Zn1 122.01(12) . 2_656 ?
C11 O3 Zn1 127.69(12) . . ?
C11 O4 Zn1 125.19(12) . 2_656 ?
C4 N1 Zn1 120.28(12) . . ?
C5 N1 Zn1 121.70(12) . . ?
C5 N1 C4 118.01(16) . . ?
C15A N2A C16A 124.2(9) . . ?
C15A N2A C17A 119.3(7) . . ?
C16A N2A C17A 116.5(6) . . ?
C15B N2B C16B 124.0(11) . . ?
C15B N2B C17B 119.3(10) . . ?
C16B N2B C17B 116.6(9) . . ?
C2 C1 B1 118.13(14) . . ?
C2 C1 B2 117.10(17) . . ?
C2 C1 B3 117.68(14) . . ?
C2 C1 B4 119.02(16) . . ?
C2 C1 B5 118.76(16) . . ?
B1 C1 B4 113.41(15) . . ?
B1 C1 B5 62.39(14) . . ?
B2 C1 B1 62.42(13) . . ?
B2 C1 B4 114.22(15) . . ?
B2 C1 B5 114.21(15) . . ?
B3 C1 B1 114.11(17) . . ?
B3 C1 B2 62.84(13) . . ?
B3 C1 B4 62.53(14) . . ?
B3 C1 B5 114.03(15) . . ?
B4 C1 B5 62.02(15) . . ?
C3 C2 C1 121.00(17) . . ?
C3 C2 C6 117.25(18) . . ?
C6 C2 C1 121.73(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.90(17) . . ?
C4 C3 H3 120.0 . . ?
N1 C4 C3 122.62(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.89(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.32(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.76(17) . . ?
O1 C7 C8 116.56(16) . . ?
O2 C7 C8 117.68(16) . . ?
C9 C8 C7 120.08(16) . . ?
C9 C8 C10 119.22(17) . 5_667 ?
C10 C8 C7 120.69(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.84(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.94(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 116.91(16) . . ?
O4 C11 O3 125.88(17) . . ?
O4 C11 C12 117.21(16) . . ?
C13 C12 C11 120.50(16) . . ?
C13 C12 C14 119.04(17) . 5_676 ?
C14 C12 C11 120.46(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.33(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.63(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 129.0(7) . . ?
O5 C15A H15A 115.5 . . ?
N2A C15A H15A 115.5 . . ?
O5 C15B N2B 127.5(9) . . ?
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 105.05(14) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.70(13) . . ?
C1 B1 B5 104.85(16) . 2_556 ?
C1 B1 B5 58.96(13) . . ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.47(14) 2_556 . ?
B1 B1 B5 59.98(16) 2_556 . ?
B1 B1 B5 60.90(14) 2_556 2_556 ?
B2 B1 H1 121.5 . . ?
B2 B1 B5 108.33(17) . . ?
B5 B1 H1 121.2 . . ?
B5 B1 H1 122.0 2_556 . ?
B5 B1 B2 59.70(14) 2_556 . ?
B5 B1 B5 108.76(16) 2_556 . ?
C1 B2 B1 58.88(12) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.43(12) . . ?
C1 B2 B4 104.63(17) . 2_556 ?
C1 B2 B5 105.06(17) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.62(19) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.97(17) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.68(13) 2_556 . ?
B4 B2 B5 60.53(15) 2_556 2_556 ?
B5 B2 B1 59.80(13) 2_556 . ?
B5 B2 H2 122.0 2_556 . ?
B5 B2 B3 108.10(17) 2_556 . ?
C1 B3 B2 58.73(13) . . ?
C1 B3 B3 105.02(14) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 59.10(13) . . ?
C1 B3 B4 104.64(16) . 2_556 ?
B2 B3 H3A 121.7 . . ?
B3 B3 B2 108.04(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.64(16) 2_556 . ?
B4 B3 B2 108.07(17) . . ?
B4 B3 B2 59.40(14) 2_556 . ?
B4 B3 B3 60.65(14) 2_556 2_556 ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.09(16) 2_556 . ?
C1 B4 B2 105.00(16) . 2_556 ?
C1 B4 B3 104.51(16) . 2_556 ?
C1 B4 B3 58.37(12) . . ?
C1 B4 H4A 124.9 . . ?
C1 B4 B5 59.02(12) . . ?
B2 B4 B3 108.50(16) 2_556 . ?
B2 B4 B3 60.92(13) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.92(12) 2_556 . ?
B3 B4 B3 59.71(16) 2_556 . ?
B3 B4 H4A 121.6 . . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 B5 108.59(14) 2_556 . ?
B5 B4 B3 108.12(15) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.65(12) . . ?
C1 B5 B1 104.15(16) . 2_556 ?
C1 B5 B2 104.68(16) . 2_556 ?
C1 B5 B4 58.97(12) . . ?
C1 B5 H5A 124.8 . . ?
B1 B5 B1 59.13(16) 2_556 . ?
B1 B5 B4 107.75(14) 2_556 . ?
B1 B5 H5A 122.7 2_556 . ?
B1 B5 H5A 121.8 . . ?
B2 B5 B1 60.50(13) 2_556 2_556 ?
B2 B5 B1 107.70(16) 2_556 . ?
B2 B5 B4 59.56(12) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 107.86(15) . . ?
B4 B5 H5A 121.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9383(5) 2_656 ?
Zn1 O1 2.0216(13) . ?
Zn1 O2 2.0363(13) 2_656 ?
Zn1 O3 2.0200(13) . ?
Zn1 O4 2.0446(13) 2_656 ?
Zn1 N1 2.0463(18) . ?
O1 C7 1.255(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.227(6) . ?
O5 C15B 1.208(7) . ?
N1 C4 1.340(2) . ?
N1 C5 1.338(2) . ?
N2A C15A 1.287(9) . ?
N2A C16A 1.458(8) . ?
N2A C17A 1.462(9) . ?
N2B C15B 1.289(12) . ?
N2B C16B 1.452(11) . ?
N2B C17B 1.454(11) . ?
C1 C2 1.506(3) . ?
C1 B1 1.718(3) . ?
C1 B2 1.715(3) . ?
C1 B3 1.710(3) . ?
C1 B4 1.723(3) . ?
C1 B5 1.724(3) . ?
C2 C3 1.390(3) . ?
C2 C6 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.497(2) . ?
C8 C9 1.392(2) . ?
C8 C10 1.394(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.498(2) . ?
C12 C13 1.388(3) . ?
C12 C14 1.393(3) 5_676 ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
B1 B1 1.751(5) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.779(3) . ?
B1 B5 1.767(3) 2_556 ?
B1 B5 1.783(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.785(3) . ?
B2 B4 1.758(3) 2_556 ?
B2 B5 1.765(3) 2_556 ?
B3 B3 1.765(5) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.782(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.776(4) . ?
B5 H5A 1.1200 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 O2 -9.3(3) . . . . ?
Zn1 O1 C7 C8 170.05(13) . . . . ?
Zn1 O2 C7 O1 14.0(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.31(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.2(3) . . . . ?
Zn1 O3 C11 C12 169.85(12) . . . . ?
Zn1 O4 C11 O3 14.4(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.70(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.95(15) . . . . ?
Zn1 N1 C5 C6 179.58(15) . . . . ?
O1 C7 C8 C9 -13.1(3) . . . . ?
O1 C7 C8 C10 166.53(18) . . . 5_667 ?
O2 C7 C8 C9 166.27(18) . . . . ?
O2 C7 C8 C10 -14.1(3) . . . 5_667 ?
O3 C11 C12 C13 -171.18(18) . . . . ?
O3 C11 C12 C14 8.6(3) . . . 5_676 ?
O4 C11 C12 C13 8.0(3) . . . . ?
O4 C11 C12 C14 -172.22(18) . . . 5_676 ?
N1 C5 C6 C2 0.6(3) . . . . ?
C1 C2 C3 C4 179.14(18) . . . . ?
C1 C2 C6 C5 -179.46(18) . . . . ?
C1 B1 B2 B3 -33.55(15) . . . . ?
C1 B1 B2 B4 -96.56(17) . . . 2_556 ?
C1 B1 B2 B5 -134.64(17) . . . 2_556 ?
C1 B1 B5 B1 134.25(13) . . . 2_556 ?
C1 B1 B5 B2 96.72(17) . . . 2_556 ?
C1 B1 B5 B4 33.85(12) . . . . ?
C1 B2 B3 B3 -97.0(2) . . . 2_556 ?
C1 B2 B3 B4 -134.64(17) . . . 2_556 ?
C1 B2 B3 B4 -33.89(14) . . . . ?
C1 B3 B4 B2 -96.57(17) . . . 2_556 ?
C1 B3 B4 B3 -134.48(13) . . . 2_556 ?
C1 B3 B4 B5 -33.10(12) . . . . ?
C1 B4 B5 B1 -96.14(18) . . . 2_556 ?
C1 B4 B5 B1 -33.72(13) . . . . ?
C1 B4 B5 B2 -134.16(18) . . . 2_556 ?
C2 C1 B1 B1 149.60(19) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.6(2) . . . . ?
C2 C1 B1 B5 -147.13(18) . . . 2_556 ?
C2 C1 B2 B1 109.28(16) . . . . ?
C2 C1 B2 B3 -108.91(16) . . . . ?
C2 C1 B2 B4 -148.31(15) . . . 2_556 ?
C2 C1 B2 B5 148.84(15) . . . 2_556 ?
C2 C1 B3 B2 108.0(2) . . . . ?
C2 C1 B3 B3 -149.76(19) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B3 B4 147.27(18) . . . 2_556 ?
C2 C1 B4 B2 -149.16(17) . . . 2_556 ?
C2 C1 B4 B3 147.61(16) . . . 2_556 ?
C2 C1 B4 B3 108.08(18) . . . . ?
C2 C1 B4 B5 -109.17(18) . . . . ?
C2 C1 B5 B1 -108.65(17) . . . . ?
C2 C1 B5 B1 -148.00(16) . . . 2_556 ?
C2 C1 B5 B2 149.32(16) . . . 2_556 ?
C2 C1 B5 B4 109.57(18) . . . . ?
C2 C3 C4 N1 0.1(3) . . . . ?
C3 C2 C6 C5 -1.1(3) . . . . ?
C4 N1 C5 C6 0.2(3) . . . . ?
C5 N1 C4 C3 -0.6(3) . . . . ?
C6 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 C10 -179.92(18) . . . . ?
C8 C9 C10 C8 -0.4(3) . . . 5_667 ?
C10 C8 C9 C10 0.4(3) 5_667 . . . ?
C11 C12 C13 C14 179.43(19) . . . . ?
C12 C13 C14 C12 0.4(4) . . . 5_676 ?
C14 C12 C13 C14 -0.4(4) 5_676 . . . ?
C16A N2A C15A O5 178.2(9) . . . . ?
C16B N2B C15B O5 177.5(13) . . . . ?
C17A N2A C15A O5 1.0(17) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1 C1 C2 C3 21.2(3) . . . . ?
B1 C1 C2 C6 -160.54(19) . . . . ?
B1 C1 B2 B3 141.81(17) . . . . ?
B1 C1 B2 B4 102.41(17) . . . 2_556 ?
B1 C1 B2 B5 39.56(15) . . . 2_556 ?
B1 C1 B3 B2 -36.90(18) . . . . ?
B1 C1 B3 B3 65.3(3) . . . 2_556 ?
B1 C1 B3 B4 104.94(18) . . . . ?
B1 C1 B3 B4 2.4(2) . . . 2_556 ?
B1 C1 B4 B2 -3.3(2) . . . 2_556 ?
B1 C1 B4 B3 -106.06(19) . . . . ?
B1 C1 B4 B3 -66.5(2) . . . 2_556 ?
B1 C1 B4 B5 36.68(15) . . . . ?
B1 C1 B5 B1 -39.35(14) . . . 2_556 ?
B1 C1 B5 B2 -102.03(17) . . . 2_556 ?
B1 C1 B5 B4 -141.78(14) . . . . ?
B1 B1 B2 C1 96.7(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 -37.90(18) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.25(13) 2_556 . . . ?
B1 B1 B5 B2 -37.53(12) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.40(12) 2_556 . . . ?
B1 B2 B3 C1 33.73(15) . . . . ?
B1 B2 B3 B3 -63.2(2) . . . 2_556 ?
B1 B2 B3 B4 -0.2(2) . . . . ?
B1 B2 B3 B4 -100.91(18) . . . 2_556 ?
B2 C1 C2 C3 -50.4(2) . . . . ?
B2 C1 C2 C6 127.9(2) . . . . ?
B2 C1 B1 B1 -102.7(2) . . . 2_556 ?
B2 C1 B1 B5 -142.69(16) . . . . ?
B2 C1 B1 B5 -39.46(16) . . . 2_556 ?
B2 C1 B3 B3 102.2(2) . . . 2_556 ?
B2 C1 B3 B4 39.27(16) . . . 2_556 ?
B2 C1 B3 B4 141.84(16) . . . . ?
B2 C1 B4 B2 65.68(19) . . . 2_556 ?
B2 C1 B4 B3 -37.07(15) . . . . ?
B2 C1 B4 B3 2.5(2) . . . 2_556 ?
B2 C1 B4 B5 105.68(16) . . . . ?
B2 C1 B5 B1 36.09(15) . . . . ?
B2 C1 B5 B1 -3.3(2) . . . 2_556 ?
B2 C1 B5 B2 -65.94(18) . . . 2_556 ?
B2 C1 B5 B4 -105.69(16) . . . . ?
B2 B1 B5 C1 -33.07(14) . . . . ?
B2 B1 B5 B1 101.19(16) . . . 2_556 ?
B2 B1 B5 B2 63.7(2) . . . 2_556 ?
B2 B1 B5 B4 0.78(18) . . . . ?
B2 B3 B4 C1 33.74(14) . . . . ?
B2 B3 B4 B2 -62.8(2) . . . 2_556 ?
B2 B3 B4 B3 -100.74(16) . . . 2_556 ?
B2 B3 B4 B5 0.65(18) . . . . ?
B2 B4 B5 C1 134.16(18) 2_556 . . . ?
B2 B4 B5 B1 100.44(17) 2_556 . . . ?
B2 B4 B5 B1 38.01(16) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.3(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.7(3) . . . 2_556 ?
B3 C1 B1 B2 37.06(18) . . . . ?
B3 C1 B1 B5 -2.4(2) . . . 2_556 ?
B3 C1 B1 B5 -105.63(19) . . . . ?
B3 C1 B2 B1 -141.81(17) . . . . ?
B3 C1 B2 B4 -39.40(14) . . . 2_556 ?
B3 C1 B2 B5 -102.25(17) . . . 2_556 ?
B3 C1 B4 B2 102.75(17) . . . 2_556 ?
B3 C1 B4 B3 39.52(14) . . . 2_556 ?
B3 C1 B4 B5 142.75(14) . . . . ?
B3 C1 B5 B1 66.4(2) . . . 2_556 ?
B3 C1 B5 B1 105.76(19) . . . . ?
B3 C1 B5 B2 3.7(2) . . . 2_556 ?
B3 C1 B5 B4 -36.02(15) . . . . ?
B3 B3 B4 C1 134.48(13) 2_556 . . . ?
B3 B3 B4 B2 37.92(12) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.38(12) 2_556 . . . ?
B3 B4 B5 C1 96.11(18) 2_556 . . . ?
B3 B4 B5 C1 32.84(13) . . . . ?
B3 B4 B5 B1 -0.03(19) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.30(18) . . . 2_556 ?
B3 B4 B5 B1 -0.88(16) . . . . ?
B3 B4 B5 B1 62.39(19) 2_556 . . . ?
B3 B4 B5 B2 -38.05(16) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.32(17) . . . 2_556 ?
B4 C1 C2 C3 165.44(19) . . . . ?
B4 C1 C2 C6 -16.3(3) . . . . ?
B4 C1 B1 B1 3.4(3) . . . 2_556 ?
B4 C1 B1 B2 106.15(18) . . . . ?
B4 C1 B1 B5 66.7(2) . . . 2_556 ?
B4 C1 B1 B5 -36.54(16) . . . . ?
B4 C1 B2 B1 -104.86(17) . . . . ?
B4 C1 B2 B3 36.95(16) . . . . ?
B4 C1 B2 B4 -2.46(19) . . . 2_556 ?
B4 C1 B2 B5 -65.3(2) . . . 2_556 ?
B4 C1 B3 B2 -141.84(16) . . . . ?
B4 C1 B3 B3 -39.60(17) . . . 2_556 ?
B4 C1 B3 B4 -102.57(16) . . . 2_556 ?
B4 C1 B5 B1 141.78(14) . . . . ?
B4 C1 B5 B1 102.43(16) . . . 2_556 ?
B4 C1 B5 B2 39.75(16) . . . 2_556 ?
B4 B2 B3 C1 134.64(17) 2_556 . . . ?
B4 B2 B3 B3 37.68(18) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.75(16) 2_556 . . . ?
B4 B3 B4 C1 96.57(17) 2_556 . . . ?
B4 B3 B4 B2 0.0(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -37.9(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.47(17) 2_556 . . . ?
B5 C1 C2 C3 93.4(2) . . . . ?
B5 C1 C2 C6 -88.4(2) . . . . ?
B5 C1 B1 B1 39.96(17) . . . 2_556 ?
B5 C1 B1 B2 142.69(16) . . . . ?
B5 C1 B1 B5 103.23(16) . . . 2_556 ?
B5 C1 B2 B1 -36.08(16) . . . . ?
B5 C1 B2 B3 105.73(17) . . . . ?
B5 C1 B2 B4 66.3(2) . . . 2_556 ?
B5 C1 B2 B5 3.48(19) . . . 2_556 ?
B5 C1 B3 B2 -106.02(18) . . . . ?
B5 C1 B3 B3 -3.8(3) . . . 2_556 ?
B5 C1 B3 B4 -66.7(2) . . . 2_556 ?
B5 C1 B3 B4 35.82(16) . . . . ?
B5 C1 B4 B2 -39.99(16) . . . 2_556 ?
B5 C1 B4 B3 -142.75(14) . . . . ?
B5 C1 B4 B3 -103.22(16) . . . 2_556 ?
B5 B1 B2 C1 33.17(14) . . . . ?
B5 B1 B2 C1 134.64(17) 2_556 . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B3 101.09(18) 2_556 . . . ?
B5 B1 B2 B4 38.08(16) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.4(2) . . . 2_556 ?
B5 B1 B2 B5 -101.47(16) . . . 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 0.3(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.55(18) 2_556 . . . ?
B5 B2 B3 C1 96.89(18) 2_556 . . . ?
B5 B2 B3 B3 -0.1(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.0(2) 2_556 . . . ?
B5 B2 B3 B4 -37.75(16) 2_556 . . 2_556 ?
