#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134590.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_7134590
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                 93.237(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7459(4)
_cell_length_b                   13.1934(3)
_cell_length_c                   17.3101(4)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2320
_cell_measurement_theta_min      4.6720
_cell_volume                     4274.34(17)
_computing_cell_refinement       'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.44.91a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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      0.0207911000
_diffrn_orient_matrix_UB_12      -0.0691328000
_diffrn_orient_matrix_UB_13      0.0694008000
_diffrn_orient_matrix_UB_21      -0.0047637000
_diffrn_orient_matrix_UB_22      -0.0932263000
_diffrn_orient_matrix_UB_23      -0.0535768000
_diffrn_orient_matrix_UB_31      0.0795204000
_diffrn_orient_matrix_UB_32      0.0124091000
_diffrn_orient_matrix_UB_33      -0.0161612000
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0205
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20174
_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         72.295
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54876
_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    1.404
_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         1.072
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0375
_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)+(0.0752P)²+3.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3545
_reflns_number_total             4131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_01_150_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134590
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4  Zn '
_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-C17A \\sim N2B-C16B \\sim N2A-C16A \\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 1.777
_oxdiff_exptl_absorpt_empirical_full_min 0.700
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 0.42149(2) 0.74946(2) 0.74492(2) 0.01546(13) Uani 1 1 d . . . . .
O1 O 0.44604(7) 0.64978(12) 0.83083(8) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.56546(7) 0.63970(11) 0.83588(8) 0.0276(3) Uani 1 1 d . . . . .
O3 O 0.44091(7) 0.85083(11) 0.66129(8) 0.0275(3) Uani 1 1 d . . . . .
O4 O 0.56051(7) 0.85945(12) 0.67296(8) 0.0308(3) Uani 1 1 d . . . . .
O5 O 0.24954(9) 1.01077(14) 0.42042(10) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.31222(10) 0.74850(10) 0.74432(10) 0.0201(4) Uani 1 1 d . . . . .
N2A N 0.2443(7) 0.9854(5) 0.5500(4) 0.0385(16) Uani 0.593(5) 1 d D . P A 1
N2B N 0.2484(10) 1.0210(7) 0.5494(6) 0.045(3) Uani 0.407(5) 1 d D . P A 2
C1 C 0.08284(10) 0.74985(11) 0.74685(12) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.16319(12) 0.74925(12) 0.74507(13) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.20446(9) 0.81907(15) 0.78829(11) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.182104 0.868302 0.818863 0.032 Uiso 1 1 calc R U . . .
C4 C 0.27791(9) 0.81641(15) 0.78649(11) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.305297 0.864538 0.816266 0.030 Uiso 1 1 calc R U . . .
C5 C 0.27309(9) 0.68044(14) 0.70330(10) 0.0237(4) Uani 1 1 d . . . . .
H5 H 0.297073 0.631747 0.673746 0.028 Uiso 1 1 calc R U . . .
C6 C 0.19917(9) 0.67783(14) 0.70201(11) 0.0252(4) Uani 1 1 d . . . . .
H6 H 0.173254 0.628158 0.672260 0.030 Uiso 1 1 calc R U . . .
C7 C 0.50495(10) 0.62036(14) 0.86085(10) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.50272(9) 0.55805(14) 0.93286(10) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.44012(10) 0.55273(15) 0.97215(11) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.398972 0.588788 0.952973 0.031 Uiso 1 1 calc R U . . .
C10 C 0.43712(10) 0.49546(15) 1.03887(11) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.394167 0.492582 1.065396 0.031 Uiso 1 1 calc R U . . .
C11 C 0.50075(10) 0.87960(14) 0.63963(10) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.50044(9) 0.94229(14) 0.56762(10) 0.0203(4) Uani 1 1 d . . . . .
C13 C 0.56402(10) 0.96433(16) 0.53363(11) 0.0266(4) Uani 1 1 d . . . . .
H13 H 0.608003 0.940146 0.556572 0.032 Uiso 1 1 calc R U . . .
C14 C 0.56356(10) 1.02125(16) 0.46664(12) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.607286 1.035670 0.443698 0.033 Uiso 1 1 calc R U . . .
C15A C 0.24958(17) 1.0400(4) 0.4881(3) 0.0346(10) Uani 0.593(5) 1 d D . P A 1
H15A H 0.254047 1.110997 0.495910 0.041 Uiso 0.593(5) 1 calc R U P A 1
C15B C 0.2455(3) 0.9732(6) 0.4834(4) 0.0355(15) Uani 0.407(5) 1 d D . P A 2
H15B H 0.239525 0.901777 0.485164 0.043 Uiso 0.407(5) 1 calc R U P A 2
C16A C 0.2470(4) 1.0276(6) 0.6278(4) 0.0657(18) Uani 0.593(5) 1 d D . P A 1
H16A H 0.201668 1.014518 0.651491 0.098 Uiso 0.593(5) 1 calc R U P A 1
H16B H 0.255112 1.100901 0.625206 0.098 Uiso 0.593(5) 1 calc R U P A 1
H16C H 0.286134 0.995913 0.659025 0.098 Uiso 0.593(5) 1 calc R U P A 1
C16B C 0.2400(6) 0.9707(8) 0.6225(6) 0.068(3) Uani 0.407(5) 1 d D . P A 2
H16D H 0.285983 0.969818 0.652492 0.102 Uiso 0.407(5) 1 calc R U P A 2
H16E H 0.223733 0.901028 0.613075 0.102 Uiso 0.407(5) 1 calc R U P A 2
H16F H 0.204735 1.007250 0.651544 0.102 Uiso 0.407(5) 1 calc R U P A 2
C17A C 0.2375(3) 0.8761(4) 0.5437(3) 0.0657(15) Uani 0.593(5) 1 d D . P A 1
H17A H 0.278910 0.843702 0.570488 0.099 Uiso 0.593(5) 1 calc R U P A 1
H17B H 0.235155 0.856517 0.488985 0.099 Uiso 0.593(5) 1 calc R U P A 1
H17C H 0.193742 0.854158 0.567316 0.099 Uiso 0.593(5) 1 calc R U P A 1
C17B C 0.2598(4) 1.1296(5) 0.5511(5) 0.062(2) Uani 0.407(5) 1 d D . P A 2
H17D H 0.261280 1.155181 0.498067 0.093 Uiso 0.407(5) 1 calc R U P A 2
H17E H 0.305155 1.144744 0.579702 0.093 Uiso 0.407(5) 1 calc R U P A 2
H17F H 0.220591 1.162474 0.576701 0.093 Uiso 0.407(5) 1 calc R U P A 2
B1 B 0.04183(11) 0.85930(17) 0.77535(15) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.070357 0.931349 0.791922 0.034 Uiso 1 1 calc R U . . .
B2 B 0.04740(13) 0.75029(16) 0.83611(15) 0.0282(5) Uani 1 1 d . . . . .
H2 H 0.079612 0.750598 0.892608 0.034 Uiso 1 1 calc R U . . .
B3 B 0.04227(11) 0.64060(17) 0.77531(15) 0.0281(5) Uani 1 1 d . . . . .
H3A H 0.071098 0.568725 0.791703 0.034 Uiso 1 1 calc R U . . .
B4 B 0.03321(11) 0.68274(19) 0.67738(14) 0.0290(5) Uani 1 1 d . . . . .
H4A H 0.056024 0.638405 0.629421 0.035 Uiso 1 1 calc R U . . .
B5 B 0.03387(11) 0.81748(19) 0.67721(14) 0.0288(5) Uani 1 1 d . . . . .
H5A H 0.057282 0.861542 0.629471 0.035 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 76.70(4) . 2_656 ?
O1 Zn1 O2 90.66(6) . 2_656 ?
O1 Zn1 O3 156.47(6) . . ?
O1 Zn1 O4 85.90(7) . 2_656 ?
O1 Zn1 N1 100.72(6) . . ?
O2 Zn1 Zn1 83.25(4) 2_656 2_656 ?
O2 Zn1 O4 163.64(6) 2_656 2_656 ?
O2 Zn1 N1 98.68(6) 2_656 . ?
O3 Zn1 Zn1 79.77(4) . 2_656 ?
O3 Zn1 O2 86.85(7) . 2_656 ?
O3 Zn1 O4 89.95(6) . 2_656 ?
O3 Zn1 N1 102.79(6) . . ?
O4 Zn1 Zn1 80.39(4) 2_656 2_656 ?
O4 Zn1 N1 97.68(6) 2_656 . ?
N1 Zn1 Zn1 176.84(5) . 2_656 ?
C7 O1 Zn1 131.69(12) . . ?
C7 O2 Zn1 121.57(12) . 2_656 ?
C11 O3 Zn1 127.74(12) . . ?
C11 O4 Zn1 125.14(12) . 2_656 ?
C4 N1 Zn1 120.19(12) . . ?
C5 N1 Zn1 121.68(12) . . ?
C5 N1 C4 118.13(17) . . ?
C15A N2A C16A 123.4(7) . . ?
C15A N2A C17A 119.9(6) . . ?
C17A N2A C16A 116.7(6) . . ?
C15B N2B C16B 123.0(10) . . ?
C15B N2B C17B 119.6(9) . . ?
C16B N2B C17B 117.4(9) . . ?
C2 C1 B1 118.23(14) . . ?
C2 C1 B2 117.15(18) . . ?
C2 C1 B3 117.45(14) . . ?
C2 C1 B4 118.91(16) . . ?
C2 C1 B5 118.80(16) . . ?
B1 C1 B4 113.50(15) . . ?
B1 C1 B5 62.42(13) . . ?
B2 C1 B1 62.43(13) . . ?
B2 C1 B4 114.13(15) . . ?
B2 C1 B5 114.22(15) . . ?
B3 C1 B1 114.23(17) . . ?
B3 C1 B2 62.85(13) . . ?
B3 C1 B4 62.47(13) . . ?
B3 C1 B5 114.14(15) . . ?
B5 C1 B4 62.12(15) . . ?
C3 C2 C1 120.69(17) . . ?
C3 C2 C6 117.51(19) . . ?
C6 C2 C1 121.79(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.71(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.60(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.91(17) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.14(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.61(17) . . ?
O1 C7 C8 116.72(16) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 119.95(16) . . ?
C9 C8 C10 119.37(17) . 5_667 ?
C10 C8 C7 120.68(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.71(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.92(18) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 116.91(16) . . ?
O4 C11 O3 125.69(17) . . ?
O4 C11 C12 117.39(16) . . ?
C13 C12 C11 120.37(16) . . ?
C13 C12 C14 119.07(17) . 5_676 ?
C14 C12 C11 120.55(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.31(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.62(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 127.9(6) . . ?
O5 C15A H15A 116.0 . . ?
N2A C15A H15A 116.0 . . ?
O5 C15B N2B 126.4(9) . . ?
O5 C15B H15B 116.8 . . ?
N2B C15B H15B 116.8 . . ?
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 104.94(14) . 2_556 ?
C1 B1 H1 124.8 . . ?
C1 B1 B2 58.64(13) . . ?
C1 B1 B5 104.75(16) . 2_556 ?
C1 B1 B5 58.83(13) . . ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.45(14) 2_556 . ?
B1 B1 B5 59.94(15) 2_556 . ?
B1 B1 B5 60.90(14) 2_556 2_556 ?
B2 B1 H1 121.5 . . ?
B2 B1 B5 108.14(16) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.0 2_556 . ?
B5 B1 B2 59.70(14) 2_556 . ?
B5 B1 B5 108.64(16) 2_556 . ?
C1 B2 B1 58.93(12) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.54(12) . . ?
C1 B2 B4 104.61(16) . 2_556 ?
C1 B2 B5 105.02(16) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.84(18) . . ?
B3 B2 H2 121.7 . . ?
B4 B2 B1 108.03(17) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.64(13) 2_556 . ?
B4 B2 B5 60.58(15) 2_556 2_556 ?
B5 B2 B1 59.76(13) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 108.18(17) 2_556 . ?
C1 B3 B2 58.61(13) . . ?
C1 B3 B3 104.92(14) . 2_556 ?
C1 B3 H3A 124.7 . . ?
C1 B3 B4 58.99(13) . . ?
C1 B3 B4 104.40(16) . 2_556 ?
B2 B3 H3A 121.8 . . ?
B3 B3 B2 107.97(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.60(15) 2_556 . ?
B4 B3 B2 107.83(16) . . ?
B4 B3 B2 59.32(14) 2_556 . ?
B4 B3 B3 60.64(14) 2_556 2_556 ?
B4 B3 H3A 122.5 2_556 . ?
B4 B3 H3A 121.6 . . ?
B4 B3 B4 107.89(16) 2_556 . ?
C1 B4 B2 104.97(16) . 2_556 ?
C1 B4 B3 104.69(16) . 2_556 ?
C1 B4 B3 58.53(12) . . ?
C1 B4 H4A 124.9 . . ?
C1 B4 B5 58.92(11) . . ?
B2 B4 B3 108.63(16) 2_556 . ?
B2 B4 B3 61.04(13) 2_556 2_556 ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 59.93(12) 2_556 . ?
B3 B4 B3 59.75(15) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.77(14) 2_556 . ?
B5 B4 B3 108.25(15) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.75(12) . . ?
C1 B5 B1 104.28(16) . 2_556 ?
C1 B5 B2 104.66(16) . 2_556 ?
C1 B5 B4 58.96(11) . . ?
C1 B5 H5A 124.7 . . ?
B1 B5 B1 59.16(15) 2_556 . ?
B1 B5 B4 107.79(14) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.8 . . ?
B2 B5 B1 60.54(13) 2_556 2_556 ?
B2 B5 B1 107.74(16) 2_556 . ?
B2 B5 B4 59.49(12) 2_556 . ?
B2 B5 H5A 122.4 2_556 . ?
B4 B5 B1 107.93(15) . . ?
B4 B5 H5A 121.6 . . ?
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 2.9388(5) 2_656 ?
Zn1 O1 2.0188(13) . ?
Zn1 O2 2.0376(13) 2_656 ?
Zn1 O3 2.0190(13) . ?
Zn1 O4 2.0460(14) 2_656 ?
Zn1 N1 2.0478(19) . ?
O1 C7 1.255(2) . ?
O2 C7 1.263(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.259(2) . ?
O5 C15A 1.233(5) . ?
O5 C15B 1.204(7) . ?
N1 C4 1.343(2) . ?
N1 C5 1.338(2) . ?
N2A C15A 1.300(8) . ?
N2A C16A 1.455(8) . ?
N2A C17A 1.451(8) . ?
N2B C15B 1.304(11) . ?
N2B C16B 1.445(11) . ?
N2B C17B 1.449(10) . ?
C1 C2 1.508(3) . ?
C1 B1 1.721(3) . ?
C1 B2 1.716(3) . ?
C1 B3 1.715(3) . ?
C1 B4 1.723(3) . ?
C1 B5 1.723(3) . ?
C2 C3 1.393(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 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(2) . ?
C8 C9 1.391(2) . ?
C8 C10 1.396(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.496(2) . ?
C12 C13 1.389(3) . ?
C12 C14 1.394(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 1.754(4) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.781(3) . ?
B1 B5 1.767(3) 2_556 ?
B1 B5 1.784(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.789(3) . ?
B2 B4 1.758(3) 2_556 ?
B2 B5 1.766(3) 2_556 ?
B3 B3 1.767(4) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.783(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.778(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 170.03(13) . . . . ?
Zn1 O2 C7 O1 14.0(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.24(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 170.00(12) . . . . ?
Zn1 O4 C11 O3 15.0(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.36(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.90(15) . . . . ?
Zn1 N1 C5 C6 179.80(14) . . . . ?
O1 C7 C8 C9 -13.3(3) . . . . ?
O1 C7 C8 C10 166.49(18) . . . 5_667 ?
O2 C7 C8 C9 166.09(18) . . . . ?
O2 C7 C8 C10 -14.2(3) . . . 5_667 ?
O3 C11 C12 C13 -170.47(18) . . . . ?
O3 C11 C12 C14 9.0(3) . . . 5_676 ?
O4 C11 C12 C13 9.0(3) . . . . ?
O4 C11 C12 C14 -171.51(18) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.26(18) . . . . ?
C1 C2 C6 C5 -179.32(18) . . . . ?
C1 B1 B2 B3 -33.49(15) . . . . ?
C1 B1 B2 B4 -96.51(17) . . . 2_556 ?
C1 B1 B2 B5 -134.54(17) . . . 2_556 ?
C1 B1 B5 B1 134.30(13) . . . 2_556 ?
C1 B1 B5 B2 96.70(17) . . . 2_556 ?
C1 B1 B5 B4 33.88(12) . . . . ?
C1 B2 B3 B3 -96.8(2) . . . 2_556 ?
C1 B2 B3 B4 -134.49(17) . . . 2_556 ?
C1 B2 B3 B4 -33.87(14) . . . . ?
C1 B3 B4 B2 -96.51(17) . . . 2_556 ?
C1 B3 B4 B3 -134.50(13) . . . 2_556 ?
C1 B3 B4 B5 -32.97(12) . . . . ?
C1 B4 B5 B1 -96.27(18) . . . 2_556 ?
C1 B4 B5 B1 -33.79(13) . . . . ?
C1 B4 B5 B2 -134.22(18) . . . 2_556 ?
C2 C1 B1 B1 149.54(19) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.7(2) . . . . ?
C2 C1 B1 B5 -147.22(18) . . . 2_556 ?
C2 C1 B2 B1 109.38(16) . . . . ?
C2 C1 B2 B3 -108.62(16) . . . . ?
C2 C1 B2 B4 -148.12(15) . . . 2_556 ?
C2 C1 B2 B5 148.99(15) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.64(19) . . . 2_556 ?
C2 C1 B3 B4 -110.1(2) . . . . ?
C2 C1 B3 B4 147.45(18) . . . 2_556 ?
C2 C1 B4 B2 -149.24(16) . . . 2_556 ?
C2 C1 B4 B3 147.39(16) . . . 2_556 ?
C2 C1 B4 B3 107.82(17) . . . . ?
C2 C1 B4 B5 -109.29(18) . . . . ?
C2 C1 B5 B1 -108.77(17) . . . . ?
C2 C1 B5 B1 -148.13(16) . . . 2_556 ?
C2 C1 B5 B2 149.13(16) . . . 2_556 ?
C2 C1 B5 B4 109.47(18) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
C3 C2 C6 C5 -0.9(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -0.7(3) . . . . ?
C6 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 C10 -179.97(18) . . . . ?
C8 C9 C10 C8 -0.3(3) . . . 5_667 ?
C10 C8 C9 C10 0.3(3) 5_667 . . . ?
C11 C12 C13 C14 179.25(18) . . . . ?
C12 C13 C14 C12 0.3(4) . . . 5_676 ?
C14 C12 C13 C14 -0.3(3) 5_676 . . . ?
C16A N2A C15A O5 178.1(7) . . . . ?
C16B N2B C15B O5 177.3(11) . . . . ?
C17A N2A C15A O5 0.2(14) . . . . ?
C17B N2B C15B O5 -2(2) . . . . ?
B1 C1 C2 C3 21.2(3) . . . . ?
B1 C1 C2 C6 -160.45(19) . . . . ?
B1 C1 B2 B3 142.00(17) . . . . ?
B1 C1 B2 B4 102.50(17) . . . 2_556 ?
B1 C1 B2 B5 39.61(14) . . . 2_556 ?
B1 C1 B3 B2 -36.76(18) . . . . ?
B1 C1 B3 B3 65.4(3) . . . 2_556 ?
B1 C1 B3 B4 104.99(18) . . . . ?
B1 C1 B3 B4 2.5(2) . . . 2_556 ?
B1 C1 B4 B2 -3.2(2) . . . 2_556 ?
B1 C1 B4 B3 -106.14(19) . . . . ?
B1 C1 B4 B3 -66.6(2) . . . 2_556 ?
B1 C1 B4 B5 36.75(14) . . . . ?
B1 C1 B5 B1 -39.36(14) . . . 2_556 ?
B1 C1 B5 B2 -102.10(16) . . . 2_556 ?
B1 C1 B5 B4 -141.76(14) . . . . ?
B1 B1 B2 C1 96.6(2) 2_556 . . . ?
B1 B1 B2 B3 63.1(2) 2_556 . . . ?
B1 B1 B2 B4 0.1(2) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.94(18) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.30(13) 2_556 . . . ?
B1 B1 B5 B2 -37.59(12) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.42(12) 2_556 . . . ?
B1 B2 B3 C1 33.64(15) . . . . ?
B1 B2 B3 B3 -63.2(2) . . . 2_556 ?
B1 B2 B3 B4 -0.2(2) . . . . ?
B1 B2 B3 B4 -100.85(18) . . . 2_556 ?
B2 C1 C2 C3 -50.5(2) . . . . ?
B2 C1 C2 C6 127.9(2) . . . . ?
B2 C1 B1 B1 -102.8(2) . . . 2_556 ?
B2 C1 B1 B5 -142.64(16) . . . . ?
B2 C1 B1 B5 -39.52(16) . . . 2_556 ?
B2 C1 B3 B3 102.21(19) . . . 2_556 ?
B2 C1 B3 B4 39.30(15) . . . 2_556 ?
B2 C1 B3 B4 141.75(16) . . . . ?
B2 C1 B4 B2 65.82(18) . . . 2_556 ?
B2 C1 B4 B3 -37.13(15) . . . . ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B5 105.76(16) . . . . ?
B2 C1 B5 B1 36.15(15) . . . . ?
B2 C1 B5 B1 -3.2(2) . . . 2_556 ?
B2 C1 B5 B2 -65.95(18) . . . 2_556 ?
B2 C1 B5 B4 -105.61(16) . . . . ?
B2 B1 B5 C1 -33.05(14) . . . . ?
B2 B1 B5 B1 101.25(16) . . . 2_556 ?
B2 B1 B5 B2 63.7(2) . . . 2_556 ?
B2 B1 B5 B4 0.83(18) . . . . ?
B2 B3 B4 C1 33.72(14) . . . . ?
B2 B3 B4 B2 -62.8(2) . . . 2_556 ?
B2 B3 B4 B3 -100.78(16) . . . 2_556 ?
B2 B3 B4 B5 0.75(18) . . . . ?
B2 B4 B5 C1 134.22(18) 2_556 . . . ?
B2 B4 B5 B1 100.43(17) 2_556 . . . ?
B2 B4 B5 B1 37.95(16) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.3(2) . . . . ?
B3 C1 C2 C6 56.1(3) . . . . ?
B3 C1 B1 B1 -65.8(3) . . . 2_556 ?
B3 C1 B1 B2 36.92(18) . . . . ?
B3 C1 B1 B5 -2.6(2) . . . 2_556 ?
B3 C1 B1 B5 -105.71(18) . . . . ?
B3 C1 B2 B1 -142.00(17) . . . . ?
B3 C1 B2 B4 -39.50(14) . . . 2_556 ?
B3 C1 B2 B5 -102.39(17) . . . 2_556 ?
B3 C1 B4 B2 102.94(17) . . . 2_556 ?
B3 C1 B4 B3 39.57(14) . . . 2_556 ?
B3 C1 B4 B5 142.89(14) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B1 105.86(19) . . . . ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -35.90(15) . . . . ?
B3 B3 B4 C1 134.50(13) 2_556 . . . ?
B3 B3 B4 B2 37.99(12) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.53(13) 2_556 . . . ?
B3 B4 B5 C1 96.19(18) 2_556 . . . ?
B3 B4 B5 C1 32.82(13) . . . . ?
B3 B4 B5 B1 -0.98(16) . . . . ?
B3 B4 B5 B1 -0.08(18) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.46(18) . . . 2_556 ?
B3 B4 B5 B1 62.40(18) 2_556 . . . ?
B3 B4 B5 B2 -38.03(16) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.41(17) . . . 2_556 ?
B4 C1 C2 C3 165.62(18) . . . . ?
B4 C1 C2 C6 -16.0(3) . . . . ?
B4 C1 B1 B1 3.2(2) . . . 2_556 ?
B4 C1 B1 B2 106.01(18) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B1 B5 -36.63(16) . . . . ?
B4 C1 B2 B1 -105.02(17) . . . . ?
B4 C1 B2 B3 36.98(15) . . . . ?
B4 C1 B2 B4 -2.52(18) . . . 2_556 ?
B4 C1 B2 B5 -65.41(19) . . . 2_556 ?
B4 C1 B3 B2 -141.75(16) . . . . ?
B4 C1 B3 B3 -39.54(17) . . . 2_556 ?
B4 C1 B3 B4 -102.45(16) . . . 2_556 ?
B4 C1 B5 B1 141.76(14) . . . . ?
B4 C1 B5 B1 102.40(16) . . . 2_556 ?
B4 C1 B5 B2 39.66(16) . . . 2_556 ?
B4 B2 B3 C1 134.49(17) 2_556 . . . ?
B4 B2 B3 B3 37.65(18) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.62(16) 2_556 . . . ?
B4 B3 B4 C1 96.37(16) 2_556 . . . ?
B4 B3 B4 B2 -0.1(2) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.1(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.40(17) 2_556 . . . ?
B5 C1 C2 C3 93.4(2) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 39.88(17) . . . 2_556 ?
B5 C1 B1 B2 142.64(16) . . . . ?
B5 C1 B1 B5 103.12(16) . . . 2_556 ?
B5 C1 B2 B1 -36.14(15) . . . . ?
B5 C1 B2 B3 105.85(17) . . . . ?
B5 C1 B2 B4 66.35(19) . . . 2_556 ?
B5 C1 B2 B5 3.46(18) . . . 2_556 ?
B5 C1 B3 B2 -105.99(18) . . . . ?
B5 C1 B3 B3 -3.8(2) . . . 2_556 ?
B5 C1 B3 B4 -66.7(2) . . . 2_556 ?
B5 C1 B3 B4 35.76(16) . . . . ?
B5 C1 B4 B2 -39.94(16) . . . 2_556 ?
B5 C1 B4 B3 -142.89(14) . . . . ?
B5 C1 B4 B3 -103.32(16) . . . 2_556 ?
B5 B1 B2 C1 134.54(17) 2_556 . . . ?
B5 B1 B2 C1 33.12(14) . . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B3 101.06(18) 2_556 . . . ?
B5 B1 B2 B4 38.03(16) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.4(2) . . . 2_556 ?
B5 B1 B2 B5 -101.42(16) . . . 2_556 ?
B5 B1 B5 C1 -96.31(16) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.4(2) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.44(17) 2_556 . . . ?
B5 B2 B3 C1 96.82(17) 2_556 . . . ?
B5 B2 B3 B3 0.0(2) 2_556 . . 2_556 ?
B5 B2 B3 B4 62.9(2) 2_556 . . . ?
B5 B2 B3 B4 -37.67(16) 2_556 . . 2_556 ?
