#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:58:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134594.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_7134594
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                 92.596(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7437(4)
_cell_length_b                   13.2961(4)
_cell_length_c                   17.2393(4)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      71.8680
_cell_measurement_theta_min      4.7250
_cell_volume                     4291.94(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      250.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_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      0.0176026000
_diffrn_orient_matrix_UB_12      -0.0765385000
_diffrn_orient_matrix_UB_13      0.0652649000
_diffrn_orient_matrix_UB_21      -0.0063535000
_diffrn_orient_matrix_UB_22      -0.0864458000
_diffrn_orient_matrix_UB_23      -0.0593549000
_diffrn_orient_matrix_UB_31      0.0800925000
_diffrn_orient_matrix_UB_32      0.0100300000
_diffrn_orient_matrix_UB_33      -0.0148628000
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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            20208
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.454
_diffrn_reflns_theta_min         4.078
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38124
_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    1.398
_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         0.468
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_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)+(0.0711P)²+1.4147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3268
_reflns_number_total             4161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02620b2.cif
_cod_data_source_block           scl0470_tjc_mof_vt_2_11_250_00
_cod_depositor_comments
'Adding full bibliography for 7134590--7134613.cif.'
_cod_database_code               7134594
_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 2.117
_oxdiff_exptl_absorpt_empirical_full_min 0.556
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 0.42161(2) 0.74959(2) 0.74593(2) 0.02215(12) Uani 1 1 d . . . . .
O1 O 0.44484(7) 0.64970(12) 0.83204(8) 0.0433(4) Uani 1 1 d . . . . .
O2 O 0.56409(7) 0.64123(11) 0.83535(7) 0.0396(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85101(11) 0.66191(7) 0.0396(3) Uani 1 1 d . . . . .
O4 O 0.56021(7) 0.85771(11) 0.67144(8) 0.0421(3) Uani 1 1 d . . . . .
O5 O 0.24965(10) 1.00872(16) 0.41967(11) 0.0686(5) Uani 1 1 d . . . . .
N1 N 0.31209(9) 0.74906(10) 0.74514(10) 0.0283(4) Uani 1 1 d . . . . .
N2A N 0.2441(10) 0.9855(8) 0.5489(6) 0.068(3) Uani 0.557(6) 1 d D . P A 1
N2B N 0.2502(13) 1.0215(10) 0.5491(7) 0.076(4) Uani 0.443(6) 1 d D . P A 2
C1 C 0.08304(9) 0.75004(12) 0.74729(12) 0.0304(5) Uani 1 1 d . . . . .
C2 C 0.16319(11) 0.74984(12) 0.74573(13) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.20407(8) 0.81885(16) 0.78887(11) 0.0383(4) Uani 1 1 d . . . . .
H3 H 0.181731 0.867297 0.819201 0.046 Uiso 1 1 calc R U . . .
C4 C 0.27736(8) 0.81604(16) 0.78706(11) 0.0360(4) Uani 1 1 d . . . . .
H4 H 0.304130 0.863337 0.816613 0.043 Uiso 1 1 calc R U . . .
C5 C 0.27354(8) 0.68183(16) 0.70415(11) 0.0363(4) Uani 1 1 d . . . . .
H5 H 0.297557 0.634009 0.674799 0.044 Uiso 1 1 calc R U . . .
C6 C 0.19974(8) 0.67931(16) 0.70290(11) 0.0375(4) Uani 1 1 d . . . . .
H6 H 0.174465 0.630422 0.673401 0.045 Uiso 1 1 calc R U . . .
C7 C 0.50385(9) 0.62103(14) 0.86095(10) 0.0310(4) Uani 1 1 d . . . . .
C8 C 0.50224(9) 0.55815(14) 0.93281(9) 0.0293(4) Uani 1 1 d . . . . .
C9 C 0.43962(10) 0.55029(17) 0.97278(11) 0.0389(5) Uani 1 1 d . . . . .
H9 H 0.398410 0.584613 0.954366 0.047 Uiso 1 1 calc R U . . .
C10 C 0.43742(10) 0.49255(16) 1.03925(11) 0.0380(5) Uani 1 1 d . . . . .
H10 H 0.394756 0.487672 1.065635 0.046 Uiso 1 1 calc R U . . .
C11 C 0.50071(9) 0.87884(14) 0.63946(10) 0.0310(4) Uani 1 1 d . . . . .
C12 C 0.50038(9) 0.94197(14) 0.56749(9) 0.0288(4) Uani 1 1 d . . . . .
C13 C 0.56384(10) 0.96701(18) 0.53400(12) 0.0416(5) Uani 1 1 d . . . . .
H13 H 0.607518 0.944868 0.556895 0.050 Uiso 1 1 calc R U . . .
C14 C 0.56322(10) 1.02426(18) 0.46724(12) 0.0427(5) Uani 1 1 d . . . . .
H14 H 0.606606 1.040584 0.445009 0.051 Uiso 1 1 calc R U . . .
C15A C 0.2501(2) 1.0373(6) 0.4874(4) 0.0570(15) Uani 0.557(6) 1 d D . P A 1
H15A H 0.255674 1.106903 0.494953 0.068 Uiso 0.557(6) 1 calc R U P A 1
C15B C 0.2464(3) 0.9757(7) 0.4841(4) 0.0533(18) Uani 0.443(6) 1 d D . P A 2
H15B H 0.240131 0.905730 0.487110 0.064 Uiso 0.443(6) 1 calc R U P A 2
C16A C 0.2481(9) 1.0280(8) 0.6269(7) 0.102(4) Uani 0.557(6) 1 d D . P A 1
H16A H 0.205714 1.009611 0.653758 0.153 Uiso 0.557(6) 1 calc R U P A 1
H16B H 0.251292 1.100706 0.623514 0.153 Uiso 0.557(6) 1 calc R U P A 1
H16C H 0.290105 1.002128 0.655171 0.153 Uiso 0.557(6) 1 calc R U P A 1
C16B C 0.2416(12) 0.9739(10) 0.6248(9) 0.101(5) Uani 0.443(6) 1 d D . P A 2
H16D H 0.287380 0.972142 0.653370 0.152 Uiso 0.443(6) 1 calc R U P A 2
H16E H 0.224024 0.905848 0.617191 0.152 Uiso 0.443(6) 1 calc R U P A 2
H16F H 0.207819 1.012223 0.653830 0.152 Uiso 0.443(6) 1 calc R U P A 2
C17A C 0.2373(3) 0.8762(5) 0.5421(4) 0.101(2) Uani 0.557(6) 1 d D . P A 1
H17A H 0.264545 0.844195 0.584395 0.151 Uiso 0.557(6) 1 calc R U P A 1
H17B H 0.255296 0.854483 0.492952 0.151 Uiso 0.557(6) 1 calc R U P A 1
H17C H 0.187381 0.857417 0.544343 0.151 Uiso 0.557(6) 1 calc R U P A 1
C17B C 0.2591(4) 1.1310(7) 0.5480(6) 0.103(3) Uani 0.443(6) 1 d D . P A 2
H17D H 0.260185 1.153950 0.494646 0.155 Uiso 0.443(6) 1 calc R U P A 2
H17E H 0.303509 1.148885 0.575602 0.155 Uiso 0.443(6) 1 calc R U P A 2
H17F H 0.219479 1.162508 0.572918 0.155 Uiso 0.443(6) 1 calc R U P A 2
B1 B 0.04138(12) 0.8583(2) 0.77523(18) 0.0494(7) Uani 1 1 d . . . . .
H1 H 0.069379 0.929319 0.791579 0.059 Uiso 1 1 calc R U . . .
B2 B 0.04623(14) 0.75097(19) 0.83577(16) 0.0496(7) Uani 1 1 d . . . . .
H2 H 0.077560 0.751512 0.891973 0.060 Uiso 1 1 calc R U . . .
B3 B 0.04177(12) 0.6424(2) 0.77511(18) 0.0502(7) Uani 1 1 d . . . . .
H3A H 0.069981 0.571473 0.791249 0.060 Uiso 1 1 calc R U . . .
B4 B 0.03415(11) 0.6844(2) 0.67743(16) 0.0495(7) Uani 1 1 d . . . . .
H4A H 0.057331 0.641269 0.629538 0.059 Uiso 1 1 calc R U . . .
B5 B 0.03471(12) 0.8167(2) 0.67776(16) 0.0497(7) Uani 1 1 d . . . . .
H5A H 0.058594 0.859934 0.630337 0.060 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 77.49(4) . 2_656 ?
O1 Zn1 O2 90.55(6) . 2_656 ?
O1 Zn1 O4 85.80(7) . 2_656 ?
O1 Zn1 N1 100.63(6) . . ?
O2 Zn1 Zn1 82.54(4) 2_656 2_656 ?
O2 Zn1 O4 162.84(6) 2_656 2_656 ?
O2 Zn1 N1 98.97(6) 2_656 . ?
O3 Zn1 Zn1 79.81(4) . 2_656 ?
O3 Zn1 O1 157.29(6) . . ?
O3 Zn1 O2 86.88(7) . 2_656 ?
O3 Zn1 O4 90.03(6) . 2_656 ?
O3 Zn1 N1 102.06(6) . . ?
O4 Zn1 Zn1 80.30(4) 2_656 2_656 ?
O4 Zn1 N1 98.18(6) 2_656 . ?
N1 Zn1 Zn1 177.63(5) . 2_656 ?
C7 O1 Zn1 130.43(12) . . ?
C7 O2 Zn1 122.70(12) . 2_656 ?
C11 O3 Zn1 127.38(12) . . ?
C11 O4 Zn1 125.58(12) . 2_656 ?
C4 N1 Zn1 120.41(12) . . ?
C5 N1 Zn1 121.61(12) . . ?
C5 N1 C4 117.97(16) . . ?
C15A N2A C16A 123.7(11) . . ?
C15A N2A C17A 118.7(10) . . ?
C16A N2A C17A 117.5(8) . . ?
C15B N2B C16B 125.0(13) . . ?
C15B N2B C17B 117.6(12) . . ?
C16B N2B C17B 117.3(9) . . ?
C2 C1 B1 118.28(14) . . ?
C2 C1 B2 117.50(17) . . ?
C2 C1 B3 118.00(15) . . ?
C2 C1 B4 119.22(16) . . ?
C2 C1 B5 118.98(16) . . ?
B1 C1 B4 112.81(16) . . ?
B2 C1 B1 62.28(15) . . ?
B2 C1 B3 63.06(15) . . ?
B2 C1 B4 114.01(16) . . ?
B2 C1 B5 113.55(16) . . ?
B3 C1 B1 114.02(18) . . ?
B3 C1 B4 62.40(16) . . ?
B3 C1 B5 113.46(16) . . ?
B5 C1 B1 61.99(15) . . ?
B5 C1 B4 61.63(18) . . ?
C3 C2 C1 121.10(17) . . ?
C3 C2 C6 117.12(18) . . ?
C6 C2 C1 121.76(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.80(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.83(17) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.87(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.41(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.82(16) . . ?
O1 C7 C8 116.69(15) . . ?
O2 C7 C8 117.48(15) . . ?
C9 C8 C7 120.08(16) . . ?
C10 C8 C7 120.89(15) 5_667 . ?
C10 C8 C9 119.03(16) 5_667 . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.67(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 C8 120.30(17) . 5_667 ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.71(15) . . ?
O4 C11 O3 125.88(16) . . ?
O4 C11 C12 117.40(15) . . ?
C13 C12 C11 120.55(16) . . ?
C14 C12 C11 120.74(15) 5_676 . ?
C14 C12 C13 118.71(17) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.34(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 C12 120.95(17) . 5_676 ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 128.9(10) . . ?
O5 C15A H15A 115.6 . . ?
N2A C15A H15A 115.6 . . ?
O5 C15B N2B 129.6(12) . . ?
O5 C15B H15B 115.2 . . ?
N2B C15B H15B 115.2 . . ?
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 105.40(16) . 2_556 ?
C1 B1 H1 124.6 . . ?
C1 B1 B2 58.45(14) . . ?
C1 B1 B5 58.97(14) . . ?
C1 B1 B5 104.68(18) . 2_556 ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.37(15) 2_556 . ?
B1 B1 B5 60.59(16) 2_556 2_556 ?
B1 B1 B5 60.20(18) 2_556 . ?
B2 B1 H1 121.7 . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.3 2_556 . ?
B5 B1 B2 59.72(16) 2_556 . ?
B5 B1 B2 107.92(18) . . ?
B5 B1 B5 108.37(18) 2_556 . ?
C1 B2 B1 59.28(14) . . ?
C1 B2 H2 124.2 . . ?
C1 B2 B3 58.57(13) . . ?
C1 B2 B4 105.11(18) . 2_556 ?
C1 B2 B5 105.50(18) . 2_556 ?
B1 B2 H2 121.4 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.7 . . ?
B4 B2 B1 108.06(18) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.85(15) 2_556 . ?
B4 B2 B5 60.15(17) 2_556 2_556 ?
B5 B2 B1 59.94(15) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.93(18) 2_556 . ?
C1 B3 B2 58.36(13) . . ?
C1 B3 B3 105.49(16) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 104.47(18) . 2_556 ?
C1 B3 B4 59.12(14) . . ?
B2 B3 H3A 122.1 . . ?
B3 B3 B2 107.85(15) 2_556 . ?
B3 B3 H3A 121.9 2_556 . ?
B3 B3 B4 59.99(19) 2_556 . ?
B3 B3 B4 60.54(16) 2_556 2_556 ?
B4 B3 B2 107.53(18) . . ?
B4 B3 B2 59.24(16) 2_556 . ?
B4 B3 H3A 122.5 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 107.96(17) 2_556 . ?
C1 B4 B2 105.22(17) . 2_556 ?
C1 B4 B3 104.58(18) . 2_556 ?
C1 B4 B3 58.48(13) . . ?
C1 B4 H4A 124.7 . . ?
C1 B4 B5 59.13(13) . . ?
B2 B4 B3 60.91(14) 2_556 2_556 ?
B2 B4 B3 108.31(17) 2_556 . ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 60.04(14) 2_556 . ?
B3 B4 B3 59.46(17) 2_556 . ?
B3 B4 H4A 122.2 2_556 . ?
B3 B4 H4A 121.7 . . ?
B5 B4 B3 108.17(17) . . ?
B5 B4 B3 108.68(15) . 2_556 ?
B5 B4 H4A 121.1 . . ?
C1 B5 B1 59.04(13) . . ?
C1 B5 B1 104.70(18) . 2_556 ?
C1 B5 B2 105.12(18) . 2_556 ?
C1 B5 B4 59.24(13) . . ?
C1 B5 H5A 124.3 . . ?
B1 B5 B1 59.22(17) 2_556 . ?
B1 B5 H5A 121.6 . . ?
B1 B5 H5A 122.6 2_556 . ?
B2 B5 B1 107.78(18) 2_556 . ?
B2 B5 B1 60.34(14) 2_556 2_556 ?
B2 B5 B4 59.81(14) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.43(17) . . ?
B4 B5 B1 108.11(15) . 2_556 ?
B4 B5 H5A 121.2 . . ?
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 2.9357(4) 2_656 ?
Zn1 O1 2.0246(13) . ?
Zn1 O2 2.0360(13) 2_656 ?
Zn1 O3 2.0236(12) . ?
Zn1 O4 2.0415(13) 2_656 ?
Zn1 N1 2.0523(17) . ?
O1 C7 1.252(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.253(2) . ?
O5 C15A 1.228(7) . ?
O5 C15B 1.198(8) . ?
N1 C4 1.335(2) . ?
N1 C5 1.332(2) . ?
N2A C15A 1.274(10) . ?
N2A C16A 1.456(10) . ?
N2A C17A 1.463(11) . ?
N2B C15B 1.275(12) . ?
N2B C16B 1.464(11) . ?
N2B C17B 1.466(13) . ?
C1 C2 1.504(3) . ?
C1 B1 1.717(3) . ?
C1 B2 1.702(3) . ?
C1 B3 1.706(3) . ?
C1 B4 1.718(3) . ?
C1 B5 1.716(3) . ?
C2 C3 1.389(3) . ?
C2 C6 1.393(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.496(2) . ?
C8 C9 1.391(2) . ?
C8 C10 1.384(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.498(2) . ?
C12 C13 1.386(2) . ?
C12 C14 1.384(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.379(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 1.744(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.768(4) . ?
B1 B5 1.768(4) . ?
B1 B5 1.761(3) 2_556 ?
B2 H2 1.1100 . ?
B2 B3 1.783(4) . ?
B2 B4 1.753(4) 2_556 ?
B2 B5 1.757(4) 2_556 ?
B3 B3 1.755(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.764(4) 2_556 ?
B3 B4 1.774(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.759(5) . ?
B5 H5A 1.1100 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 O2 -8.8(3) . . . . ?
Zn1 O1 C7 C8 170.50(13) . . . . ?
Zn1 O2 C7 O1 13.3(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.98(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.1(3) . . . . ?
Zn1 O3 C11 C12 170.14(12) . . . . ?
Zn1 O4 C11 O3 13.8(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.53(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.76(16) . . . . ?
Zn1 N1 C5 C6 179.61(15) . . . . ?
O1 C7 C8 C9 -12.5(3) . . . . ?
O1 C7 C8 C10 167.80(18) . . . 5_667 ?
O2 C7 C8 C9 166.88(19) . . . . ?
O2 C7 C8 C10 -12.9(3) . . . 5_667 ?
O3 C11 C12 C13 -173.14(19) . . . . ?
O3 C11 C12 C14 6.3(3) . . . 5_676 ?
O4 C11 C12 C13 6.2(3) . . . . ?
O4 C11 C12 C14 -174.33(19) . . . 5_676 ?
N1 C5 C6 C2 0.3(3) . . . . ?
C1 C2 C3 C4 179.18(19) . . . . ?
C1 C2 C6 C5 -179.30(19) . . . . ?
C1 B1 B2 B3 -33.92(15) . . . . ?
C1 B1 B2 B4 -97.19(19) . . . 2_556 ?
C1 B1 B2 B5 -134.67(18) . . . 2_556 ?
C1 B1 B5 B1 134.57(14) . . . 2_556 ?
C1 B1 B5 B2 97.30(19) . . . 2_556 ?
C1 B1 B5 B4 34.04(13) . . . . ?
C1 B2 B3 B3 -97.5(2) . . . 2_556 ?
C1 B2 B3 B4 -135.09(18) . . . 2_556 ?
C1 B2 B3 B4 -34.23(15) . . . . ?
C1 B3 B4 B2 -96.98(19) . . . 2_556 ?
C1 B3 B4 B3 -134.80(14) . . . 2_556 ?
C1 B3 B4 B5 -33.40(13) . . . . ?
C1 B4 B5 B1 -96.7(2) . . . 2_556 ?
C1 B4 B5 B1 -33.96(13) . . . . ?
C1 B4 B5 B2 -134.2(2) . . . 2_556 ?
C2 C1 B1 B1 149.6(2) . . . 2_556 ?
C2 C1 B1 B2 -108.0(2) . . . . ?
C2 C1 B1 B5 -147.45(19) . . . 2_556 ?
C2 C1 B1 B5 109.7(2) . . . . ?
C2 C1 B2 B1 109.26(17) . . . . ?
C2 C1 B2 B3 -109.22(17) . . . . ?
C2 C1 B2 B4 -148.45(16) . . . 2_556 ?
C2 C1 B2 B5 148.95(17) . . . 2_556 ?
C2 C1 B3 B2 108.4(2) . . . . ?
C2 C1 B3 B3 -149.9(2) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B3 B4 147.25(19) . . . 2_556 ?
C2 C1 B4 B2 -149.24(18) . . . 2_556 ?
C2 C1 B4 B3 147.49(17) . . . 2_556 ?
C2 C1 B4 B3 108.34(18) . . . . ?
C2 C1 B4 B5 -109.20(19) . . . . ?
C2 C1 B5 B1 -147.84(17) . . . 2_556 ?
C2 C1 B5 B1 -108.59(18) . . . . ?
C2 C1 B5 B2 149.48(17) . . . 2_556 ?
C2 C1 B5 B4 109.58(18) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.5(3) . . . . ?
C5 N1 C4 C3 -0.7(3) . . . . ?
C6 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 C10 -179.94(19) . . . . ?
C8 C9 C10 C8 0.2(4) . . . 5_667 ?
C10 C8 C9 C10 -0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C12 0.2(4) . . . 5_676 ?
C14 C12 C13 C14 -0.2(4) 5_676 . . . ?
C16A N2A C15A O5 177.6(12) . . . . ?
C16B N2B C15B O5 176.5(16) . . . . ?
C17A N2A C15A O5 2(2) . . . . ?
C17B N2B C15B O5 1(3) . . . . ?
B1 C1 C2 C3 21.5(3) . . . . ?
B1 C1 C2 C6 -160.2(2) . . . . ?
B1 C1 B2 B3 141.53(18) . . . . ?
B1 C1 B2 B4 102.30(19) . . . 2_556 ?
B1 C1 B2 B5 39.70(16) . . . 2_556 ?
B1 C1 B3 B2 -37.1(2) . . . . ?
B1 C1 B3 B3 64.6(3) . . . 2_556 ?
B1 C1 B3 B4 1.7(3) . . . 2_556 ?
B1 C1 B3 B4 104.2(2) . . . . ?
B1 C1 B4 B2 -3.8(2) . . . 2_556 ?
B1 C1 B4 B3 -67.0(2) . . . 2_556 ?
B1 C1 B4 B3 -106.2(2) . . . . ?
B1 C1 B4 B5 36.29(16) . . . . ?
B1 C1 B5 B1 -39.25(15) . . . 2_556 ?
B1 C1 B5 B2 -101.93(19) . . . 2_556 ?
B1 C1 B5 B4 -141.83(15) . . . . ?
B1 B1 B2 C1 97.2(2) 2_556 . . . ?
B1 B1 B2 B3 63.2(3) 2_556 . . . ?
B1 B1 B2 B4 0.0(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.5(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.57(14) 2_556 . . . ?
B1 B1 B5 B2 -37.26(14) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.53(13) 2_556 . . . ?
B1 B2 B3 C1 34.20(15) . . . . ?
B1 B2 B3 B3 -63.3(3) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.89(19) . . . 2_556 ?
B2 C1 C2 C3 -50.1(3) . . . . ?
B2 C1 C2 C6 128.1(2) . . . . ?
B2 C1 B1 B1 -102.4(2) . . . 2_556 ?
B2 C1 B1 B5 -142.26(17) . . . . ?
B2 C1 B1 B5 -39.41(17) . . . 2_556 ?
B2 C1 B3 B3 101.7(2) . . . 2_556 ?
B2 C1 B3 B4 38.80(17) . . . 2_556 ?
B2 C1 B3 B4 141.32(17) . . . . ?
B2 C1 B4 B2 64.8(2) . . . 2_556 ?
B2 C1 B4 B3 -37.59(17) . . . . ?
B2 C1 B4 B3 1.6(2) . . . 2_556 ?
B2 C1 B4 B5 104.87(17) . . . . ?
B2 C1 B5 B1 36.23(17) . . . . ?
B2 C1 B5 B1 -3.0(2) . . . 2_556 ?
B2 C1 B5 B2 -65.7(2) . . . 2_556 ?
B2 C1 B5 B4 -105.60(17) . . . . ?
B2 B1 B5 C1 -33.24(15) . . . . ?
B2 B1 B5 B1 101.33(17) . . . 2_556 ?
B2 B1 B5 B2 64.1(2) . . . 2_556 ?
B2 B1 B5 B4 0.80(19) . . . . ?
B2 B3 B4 C1 33.92(14) . . . . ?
B2 B3 B4 B2 -63.1(2) . . . 2_556 ?
B2 B3 B4 B3 -100.88(17) . . . 2_556 ?
B2 B3 B4 B5 0.52(19) . . . . ?
B2 B4 B5 C1 134.2(2) 2_556 . . . ?
B2 B4 B5 B1 37.57(18) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.28(19) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 55.7(3) . . . . ?
B3 C1 B1 B1 -65.0(3) . . . 2_556 ?
B3 C1 B1 B2 37.4(2) . . . . ?
B3 C1 B1 B5 -104.9(2) . . . . ?
B3 C1 B1 B5 -2.0(3) . . . 2_556 ?
B3 C1 B2 B1 -141.53(18) . . . . ?
B3 C1 B2 B4 -39.23(16) . . . 2_556 ?
B3 C1 B2 B5 -101.83(19) . . . 2_556 ?
B3 C1 B4 B2 102.42(19) . . . 2_556 ?
B3 C1 B4 B3 39.16(15) . . . 2_556 ?
B3 C1 B4 B5 142.46(15) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B1 105.8(2) . . . . ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -36.06(16) . . . . ?
B3 B3 B4 C1 134.80(14) 2_556 . . . ?
B3 B3 B4 B2 37.83(14) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.40(13) 2_556 . . . ?
B3 B4 B5 C1 96.2(2) 2_556 . . . ?
B3 B4 B5 C1 33.14(13) . . . . ?
B3 B4 B5 B1 -0.82(16) . . . . ?
B3 B4 B5 B1 -0.5(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.5(2) . . . 2_556 ?
B3 B4 B5 B1 62.2(2) 2_556 . . . ?
B3 B4 B5 B2 -38.07(18) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.10(19) . . . 2_556 ?
B4 C1 C2 C3 165.1(2) . . . . ?
B4 C1 C2 C6 -16.6(3) . . . . ?
B4 C1 B1 B1 3.7(3) . . . 2_556 ?
B4 C1 B1 B2 106.12(19) . . . . ?
B4 C1 B1 B5 -36.15(17) . . . . ?
B4 C1 B1 B5 66.7(2) . . . 2_556 ?
B4 C1 B2 B1 -104.20(18) . . . . ?
B4 C1 B2 B3 37.33(17) . . . . ?
B4 C1 B2 B4 -1.9(2) . . . 2_556 ?
B4 C1 B2 B5 -64.5(2) . . . 2_556 ?
B4 C1 B3 B2 -141.32(17) . . . . ?
B4 C1 B3 B3 -39.6(2) . . . 2_556 ?
B4 C1 B3 B4 -102.52(18) . . . 2_556 ?
B4 C1 B5 B1 102.58(18) . . . 2_556 ?
B4 C1 B5 B1 141.83(15) . . . . ?
B4 C1 B5 B2 39.90(18) . . . 2_556 ?
B4 B2 B3 C1 135.09(18) 2_556 . . . ?
B4 B2 B3 B3 37.5(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.85(17) 2_556 . . . ?
B4 B3 B4 C1 96.44(19) 2_556 . . . ?
B4 B3 B4 B2 -0.5(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.4(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.04(19) 2_556 . . . ?
B5 C1 C2 C3 93.3(3) . . . . ?
B5 C1 C2 C6 -88.4(2) . . . . ?
B5 C1 B1 B1 39.9(2) . . . 2_556 ?
B5 C1 B1 B2 142.26(17) . . . . ?
B5 C1 B1 B5 102.86(18) . . . 2_556 ?
B5 C1 B2 B1 -36.12(17) . . . . ?
B5 C1 B2 B3 105.41(18) . . . . ?
B5 C1 B2 B4 66.2(2) . . . 2_556 ?
B5 C1 B2 B5 3.6(2) . . . 2_556 ?
B5 C1 B3 B2 -105.55(19) . . . . ?
B5 C1 B3 B3 -3.9(3) . . . 2_556 ?
B5 C1 B3 B4 -66.8(2) . . . 2_556 ?
B5 C1 B3 B4 35.77(17) . . . . ?
B5 C1 B4 B2 -40.04(18) . . . 2_556 ?
B5 C1 B4 B3 -103.30(18) . . . 2_556 ?
B5 C1 B4 B3 -142.46(15) . . . . ?
B5 B1 B2 C1 33.45(15) . . . . ?
B5 B1 B2 C1 134.67(18) 2_556 . . . ?
B5 B1 B2 B3 100.75(19) 2_556 . . . ?
B5 B1 B2 B3 -0.5(2) . . . . ?
B5 B1 B2 B4 37.48(18) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B5 -101.22(17) . . . 2_556 ?
B5 B1 B5 C1 -96.43(19) 2_556 . . . ?
B5 B1 B5 B1 38.1(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.9(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.4(2) 2_556 . . . ?
B5 B2 B3 C1 97.55(19) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.54(18) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.3(2) 2_556 . . . ?
