# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_01_150_00
_database_code_depnum_ccdc_archive 'CCDC 2449387'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4  Zn '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7459(4)
_cell_length_b                   13.1934(3)
_cell_length_c                   17.3101(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.237(2)
_cell_angle_gamma                90
_cell_volume                     4274.34(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2320
_cell_measurement_theta_min      4.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3545
_reflns_number_total             4131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.067
_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
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_04_180_00
_database_code_depnum_ccdc_archive 'CCDC 2449390'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7418(3)
_cell_length_b                   13.2211(3)
_cell_length_c                   17.2876(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.051(2)
_cell_angle_gamma                90
_cell_volume                     4277.58(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    180.00(19)
_cell_measurement_theta_max      71.9500
_cell_measurement_theta_min      4.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3454
_reflns_number_total             4138
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.056
_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
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_08_220_00
_database_code_depnum_ccdc_archive 'CCDC 2449394'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7443(4)
_cell_length_b                   13.2668(3)
_cell_length_c                   17.2602(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.809(2)
_cell_angle_gamma                90
_cell_volume                     4287.06(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    220.00(15)
_cell_measurement_theta_max      72.2180
_cell_measurement_theta_min      4.7190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41306
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_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       -21
_diffrn_reflns_number            20204
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.564
_diffrn_reflns_theta_min         4.084
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_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      0.0180075000
_diffrn_orient_matrix_UB_12      -0.0738680000
_diffrn_orient_matrix_UB_13      0.0669962000
_diffrn_orient_matrix_UB_21      -0.0067533000
_diffrn_orient_matrix_UB_22      -0.0890849000
_diffrn_orient_matrix_UB_23      -0.0570966000
_diffrn_orient_matrix_UB_31      0.0800351000
_diffrn_orient_matrix_UB_32      0.0091931000
_diffrn_orient_matrix_UB_33      -0.0153735000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3351
_reflns_number_total             4150
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.069
_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)+(0.0728P)²+2.1960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42156(2) 0.74955(2) 0.74561(2) 0.02027(12) Uani 1 1 d . . . . .
O1 O 0.44514(7) 0.64957(12) 0.83160(8) 0.0402(4) Uani 1 1 d . . . . .
O2 O 0.56448(7) 0.64084(11) 0.83553(8) 0.0357(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85101(11) 0.66183(8) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.56036(7) 0.85822(12) 0.67184(8) 0.0393(4) Uani 1 1 d . . . . .
O5 O 0.24967(10) 1.00941(16) 0.41981(11) 0.0615(5) Uani 1 1 d . . . . .
N1 N 0.31217(9) 0.74889(10) 0.74481(10) 0.0256(4) Uani 1 1 d . . . . .
N2A N 0.2429(7) 0.9856(7) 0.5486(5) 0.056(2) Uani 0.554(6) 1 d D . P A 1
N2B N 0.2509(9) 1.0211(9) 0.5499(7) 0.070(4) Uani 0.446(6) 1 d D . P A 2
C1 C 0.08293(10) 0.74998(12) 0.74704(12) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.16325(12) 0.74959(13) 0.74556(13) 0.0292(5) Uani 1 1 d . . . . .
C3 C 0.20412(9) 0.81885(16) 0.78854(11) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.181790 0.867500 0.818679 0.041 Uiso 1 1 calc R U . . .
C4 C 0.27762(9) 0.81612(16) 0.78692(11) 0.0328(4) Uani 1 1 d . . . . .
H4 H 0.304485 0.863383 0.816579 0.039 Uiso 1 1 calc R U . . .
C5 C 0.27339(9) 0.68144(16) 0.70389(11) 0.0327(4) Uani 1 1 d . . . . .
H5 H 0.297285 0.633524 0.674544 0.039 Uiso 1 1 calc R U . . .
C6 C 0.19951(9) 0.67882(16) 0.70268(11) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.174093 0.629835 0.673254 0.040 Uiso 1 1 calc R U . . .
C7 C 0.50417(10) 0.62081(14) 0.86083(10) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.50232(9) 0.55823(14) 0.93288(10) 0.0263(4) Uani 1 1 d . . . . .
C9 C 0.43974(10) 0.55108(17) 0.97258(11) 0.0346(5) Uani 1 1 d . . . . .
H9 H 0.398636 0.585666 0.953908 0.042 Uiso 1 1 calc R U . . .
C10 C 0.43732(10) 0.49370(16) 1.03917(12) 0.0343(5) Uani 1 1 d . . . . .
H10 H 0.394770 0.489730 1.065651 0.041 Uiso 1 1 calc R U . . .
C11 C 0.50065(10) 0.87903(14) 0.63958(10) 0.0287(4) Uani 1 1 d . . . . .
C12 C 0.50045(9) 0.94198(14) 0.56743(10) 0.0268(4) Uani 1 1 d . . . . .
C13 C 0.56389(10) 0.96578(18) 0.53378(12) 0.0366(5) Uani 1 1 d . . . . .
H13 H 0.607506 0.942955 0.556585 0.044 Uiso 1 1 calc R U . . .
C14 C 0.56332(11) 1.02297(18) 0.46677(12) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.606628 1.038274 0.444156 0.045 Uiso 1 1 calc R U . . .
C15A C 0.2498(2) 1.0379(6) 0.4870(3) 0.0496(14) Uani 0.554(6) 1 d D . P A 1
H15A H 0.255770 1.107566 0.494670 0.060 Uiso 0.554(6) 1 calc R U P A 1
C15B C 0.2459(3) 0.9752(7) 0.4845(4) 0.0512(18) Uani 0.446(6) 1 d D . P A 2
H15B H 0.238162 0.905344 0.487199 0.061 Uiso 0.446(6) 1 calc R U P A 2
C16A C 0.2464(8) 1.0287(7) 0.6264(6) 0.092(3) Uani 0.554(6) 1 d D . P A 1
H16A H 0.203127 1.011896 0.652239 0.138 Uiso 0.554(6) 1 calc R U P A 1
H16B H 0.250865 1.101339 0.622929 0.138 Uiso 0.554(6) 1 calc R U P A 1
H16C H 0.287401 1.001395 0.655699 0.138 Uiso 0.554(6) 1 calc R U P A 1
C16B C 0.2430(11) 0.9740(9) 0.6253(9) 0.092(4) Uani 0.446(6) 1 d D . P A 2
H16D H 0.289165 0.971019 0.653242 0.139 Uiso 0.446(6) 1 calc R U P A 2
H16E H 0.224366 0.906282 0.618074 0.139 Uiso 0.446(6) 1 calc R U P A 2
H16F H 0.210245 1.013375 0.654896 0.139 Uiso 0.446(6) 1 calc R U P A 2
C17A C 0.2375(3) 0.8754(5) 0.5425(4) 0.090(2) Uani 0.554(6) 1 d D . P A 1
H17A H 0.271459 0.844461 0.579385 0.135 Uiso 0.554(6) 1 calc R U P A 1
H17B H 0.247913 0.854694 0.490337 0.135 Uiso 0.554(6) 1 calc R U P A 1
H17C H 0.189489 0.854381 0.553606 0.135 Uiso 0.554(6) 1 calc R U P A 1
C17B C 0.2594(4) 1.1301(7) 0.5489(5) 0.094(3) Uani 0.446(6) 1 d D . P A 2
H17D H 0.256693 1.153836 0.495627 0.142 Uiso 0.446(6) 1 calc R U P A 2
H17E H 0.305469 1.148033 0.573077 0.142 Uiso 0.446(6) 1 calc R U P A 2
H17F H 0.221748 1.161212 0.577153 0.142 Uiso 0.446(6) 1 calc R U P A 2
B1 B 0.04162(12) 0.85852(19) 0.77536(17) 0.0415(6) Uani 1 1 d . . . . .
H1 H 0.069739 0.929555 0.791831 0.050 Uiso 1 1 calc R U . . .
B2 B 0.04685(14) 0.75049(19) 0.83585(16) 0.0417(7) Uani 1 1 d . . . . .
H2 H 0.078512 0.750770 0.891905 0.050 Uiso 1 1 calc R U . . .
B3 B 0.04203(12) 0.64194(19) 0.77517(17) 0.0419(6) Uani 1 1 d . . . . .
H3A H 0.070428 0.571029 0.791375 0.050 Uiso 1 1 calc R U . . .
B4 B 0.03387(11) 0.6837(2) 0.67735(15) 0.0413(6) Uani 1 1 d . . . . .
H4A H 0.056904 0.640185 0.629630 0.050 Uiso 1 1 calc R U . . .
B5 B 0.03431(12) 0.8169(2) 0.67747(15) 0.0412(6) Uani 1 1 d . . . . .
H5A H 0.057847 0.860348 0.630036 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9371(4) 2_656 ?
Zn1 O1 2.0232(13) . ?
Zn1 O2 2.0362(13) 2_656 ?
Zn1 O3 2.0214(13) . ?
Zn1 O4 2.0436(13) 2_656 ?
Zn1 N1 2.0498(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.220(7) . ?
O5 C15B 1.211(8) . ?
N1 C4 1.338(2) . ?
N1 C5 1.333(2) . ?
N2A C15A 1.281(9) . ?
N2A C16A 1.456(9) . ?
N2A C17A 1.469(10) . ?
N2B C15B 1.282(12) . ?
N2B C16B 1.458(11) . ?
N2B C17B 1.455(12) . ?
C1 C2 1.507(3) . ?
C1 B1 1.717(3) . ?
C1 B2 1.705(3) . ?
C1 B3 1.707(3) . ?
C1 B4 1.720(3) . ?
C1 B5 1.719(3) . ?
C2 C3 1.388(3) . ?
C2 C6 1.393(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.497(2) . ?
C8 C9 1.391(2) . ?
C8 C10 1.391(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.499(2) . ?
C12 C13 1.385(3) . ?
C12 C14 1.387(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.383(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 1.751(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.773(4) . ?
B1 B5 1.763(3) 2_556 ?
B1 B5 1.776(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.780(4) . ?
B2 B4 1.759(4) 2_556 ?
B2 B5 1.763(4) 2_556 ?
B3 B3 1.762(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.765(3) 2_556 ?
B3 B4 1.776(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.768(5) . ?
B5 H5A 1.1100 . ?

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 77.29(4) . 2_656 ?
O1 Zn1 O2 90.54(6) . 2_656 ?
O1 Zn1 O4 85.88(7) . 2_656 ?
O1 Zn1 N1 100.64(6) . . ?
O2 Zn1 Zn1 82.73(4) 2_656 2_656 ?
O2 Zn1 O4 163.09(6) 2_656 2_656 ?
O2 Zn1 N1 98.89(6) 2_656 . ?
O3 Zn1 Zn1 79.78(4) . 2_656 ?
O3 Zn1 O1 157.06(6) . . ?
O3 Zn1 O2 86.90(7) . 2_656 ?
O3 Zn1 O4 89.97(6) . 2_656 ?
O3 Zn1 N1 102.28(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 98.01(6) 2_656 . ?
N1 Zn1 Zn1 177.42(5) . 2_656 ?
C7 O1 Zn1 130.69(12) . . ?
C7 O2 Zn1 122.37(12) . 2_656 ?
C11 O3 Zn1 127.52(13) . . ?
C11 O4 Zn1 125.30(12) . 2_656 ?
C4 N1 Zn1 120.28(13) . . ?
C5 N1 Zn1 121.71(12) . . ?
C5 N1 C4 118.00(17) . . ?
C15A N2A C16A 123.4(10) . . ?
C15A N2A C17A 119.2(8) . . ?
C16A N2A C17A 117.2(7) . . ?
C15B N2B C16B 125.2(13) . . ?
C15B N2B C17B 117.7(12) . . ?
C17B N2B C16B 117.0(10) . . ?
C2 C1 B1 118.19(15) . . ?
C2 C1 B2 117.11(18) . . ?
C2 C1 B3 117.70(15) . . ?
C2 C1 B4 119.12(16) . . ?
C2 C1 B5 119.07(17) . . ?
B1 C1 B4 113.27(16) . . ?
B1 C1 B5 62.26(15) . . ?
B2 C1 B1 62.40(14) . . ?
B2 C1 B3 62.89(15) . . ?
B2 C1 B4 114.12(16) . . ?
B2 C1 B5 113.94(16) . . ?
B3 C1 B1 114.08(18) . . ?
B3 C1 B4 62.44(15) . . ?
B3 C1 B5 113.73(16) . . ?
B5 C1 B4 61.89(17) . . ?
C3 C2 C1 120.96(17) . . ?
C3 C2 C6 117.35(19) . . ?
C6 C2 C1 121.67(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.82(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.62(18) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.95(18) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.26(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.87(17) . . ?
O1 C7 C8 116.58(16) . . ?
O2 C7 C8 117.55(16) . . ?
C9 C8 C7 120.11(16) . . ?
C9 C8 C10 119.13(17) . 5_667 ?
C10 C8 C7 120.75(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.70(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 119.9 5_667 . ?
C9 C10 C8 120.17(18) . 5_667 ?
C9 C10 H10 119.9 . . ?
O3 C11 C12 116.89(16) . . ?
O4 C11 O3 125.94(17) . . ?
O4 C11 C12 117.17(16) . . ?
C13 C12 C11 120.53(16) . . ?
C13 C12 C14 118.99(17) . 5_676 ?
C14 C12 C11 120.48(16) 5_676 . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.28(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C14 H14 119.6 5_676 . ?
C13 C14 C12 120.73(18) . 5_676 ?
C13 C14 H14 119.6 . . ?
O5 C15A N2A 128.8(9) . . ?
O5 C15A H15A 115.6 . . ?
N2A C15A H15A 115.6 . . ?
O5 C15B N2B 129.0(11) . . ?
O5 C15B H15B 115.5 . . ?
N2B C15B H15B 115.5 . . ?
N2A C16A H16A 109.5 . . ?
N2A C16A H16B 109.5 . . ?
N2A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N2B C16B H16D 109.5 . . ?
N2B C16B H16E 109.5 . . ?
N2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1 B1 B1 105.12(16) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.48(14) . . ?
C1 B1 B5 104.75(18) . 2_556 ?
C1 B1 B5 58.92(14) . . ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.45(15) 2_556 . ?
B1 B1 B5 59.94(17) 2_556 . ?
B1 B1 B5 60.73(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 107.97(18) . . ?
B5 B1 H1 121.4 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.84(16) 2_556 . ?
B5 B1 B5 108.41(17) 2_556 . ?
C1 B2 B1 59.13(13) . . ?
C1 B2 H2 124.4 . . ?
C1 B2 B3 58.60(13) . . ?
C1 B2 B4 104.96(18) . 2_556 ?
C1 B2 B5 105.21(18) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.7 . . ?
B4 B2 B1 107.99(18) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.83(14) 2_556 . ?
B4 B2 B5 60.26(16) 2_556 2_556 ?
B5 B2 B1 59.79(14) 2_556 . ?
B5 B2 H2 122.2 2_556 . ?
B5 B2 B3 108.00(18) 2_556 . ?
C1 B3 B2 58.51(14) . . ?
C1 B3 B3 105.25(16) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 104.61(17) . 2_556 ?
C1 B3 B4 59.14(14) . . ?
B2 B3 H3A 121.8 . . ?
B3 B3 B2 107.98(15) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.86(17) 2_556 . ?
B3 B3 B4 60.48(15) 2_556 2_556 ?
B4 B3 B2 59.48(16) 2_556 . ?
B4 B3 B2 107.86(18) . . ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.05(17) 2_556 . ?
C1 B4 B2 105.05(17) . 2_556 ?
C1 B4 B3 104.54(17) . 2_556 ?
C1 B4 B3 58.43(13) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 59.02(13) . . ?
B2 B4 B3 108.27(17) 2_556 . ?
B2 B4 B3 60.68(14) 2_556 2_556 ?
B2 B4 H4A 122.0 2_556 . ?
B2 B4 B5 60.00(13) 2_556 . ?
B3 B4 B3 59.66(17) 2_556 . ?
B3 B4 H4A 121.7 . . ?
B3 B4 H4A 122.2 2_556 . ?
B3 B4 B5 108.46(15) 2_556 . ?
B5 B4 B3 108.07(16) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 104.57(17) . 2_556 ?
C1 B5 B1 58.83(13) . . ?
C1 B5 B2 104.91(17) . 2_556 ?
C1 B5 B4 59.09(13) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.33(17) 2_556 . ?
B1 B5 B2 60.38(14) 2_556 2_556 ?
B1 B5 B4 108.05(15) 2_556 . ?
B1 B5 H5A 122.5 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 107.77(17) 2_556 . ?
B2 B5 B4 59.74(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.17(17) . . ?
B4 B5 H5A 121.3 . . ?

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 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.15(13) . . . . ?
Zn1 O2 C7 O1 13.4(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.67(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.3(3) . . . . ?
Zn1 O3 C11 C12 169.91(12) . . . . ?
Zn1 O4 C11 O3 14.1(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.15(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.89(16) . . . . ?
Zn1 N1 C5 C6 179.57(16) . . . . ?
O1 C7 C8 C9 -12.6(3) . . . . ?
O1 C7 C8 C10 167.13(19) . . . 5_667 ?
O2 C7 C8 C9 166.58(19) . . . . ?
O2 C7 C8 C10 -13.7(3) . . . 5_667 ?
O3 C11 C12 C13 -172.21(19) . . . . ?
O3 C11 C12 C14 7.6(3) . . . 5_676 ?
O4 C11 C12 C13 7.1(3) . . . . ?
O4 C11 C12 C14 -173.11(19) . . . 5_676 ?
N1 C5 C6 C2 0.3(3) . . . . ?
C1 C2 C3 C4 179.22(19) . . . . ?
C1 C2 C6 C5 -179.49(19) . . . . ?
C1 B1 B2 B3 -33.77(15) . . . . ?
C1 B1 B2 B4 -97.01(19) . . . 2_556 ?
C1 B1 B2 B5 -134.58(18) . . . 2_556 ?
C1 B1 B5 B1 134.48(14) . . . 2_556 ?
C1 B1 B5 B2 97.00(18) . . . 2_556 ?
C1 B1 B5 B4 33.85(13) . . . . ?
C1 B2 B3 B3 -97.2(2) . . . 2_556 ?
C1 B2 B3 B4 -134.79(18) . . . 2_556 ?
C1 B2 B3 B4 -33.95(15) . . . . ?
C1 B3 B4 B2 -96.78(18) . . . 2_556 ?
C1 B3 B4 B3 -134.53(14) . . . 2_556 ?
C1 B3 B4 B5 -33.28(13) . . . . ?
C1 B4 B5 B1 -33.75(13) . . . . ?
C1 B4 B5 B1 -96.50(19) . . . 2_556 ?
C1 B4 B5 B2 -134.14(19) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -107.6(2) . . . . ?
C2 C1 B1 B5 -147.21(19) . . . 2_556 ?
C2 C1 B1 B5 109.9(2) . . . . ?
C2 C1 B2 B1 109.34(17) . . . . ?
C2 C1 B2 B3 -108.94(17) . . . . ?
C2 C1 B2 B4 -148.37(16) . . . 2_556 ?
C2 C1 B2 B5 148.98(16) . . . 2_556 ?
C2 C1 B3 B2 108.0(2) . . . . ?
C2 C1 B3 B3 -150.0(2) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B3 B4 147.21(19) . . . 2_556 ?
C2 C1 B4 B2 -149.51(18) . . . 2_556 ?
C2 C1 B4 B3 147.50(17) . . . 2_556 ?
C2 C1 B4 B3 108.03(19) . . . . ?
C2 C1 B4 B5 -109.45(19) . . . . ?
C2 C1 B5 B1 -108.56(18) . . . . ?
C2 C1 B5 B1 -147.91(17) . . . 2_556 ?
C2 C1 B5 B2 149.43(17) . . . 2_556 ?
C2 C1 B5 B4 109.53(19) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.9(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -0.9(3) . . . . ?
C6 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 -179.93(19) . . . . ?
C8 C9 C10 C8 -0.3(4) . . . 5_667 ?
C10 C8 C9 C10 0.3(3) 5_667 . . . ?
C11 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C12 0.5(4) . . . 5_676 ?
C14 C12 C13 C14 -0.5(4) 5_676 . . . ?
C16A N2A C15A O5 177.9(10) . . . . ?
C16B N2B C15B O5 177.6(13) . . . . ?
C17A N2A C15A O5 3.5(15) . . . . ?
C17B N2B C15B O5 3(2) . . . . ?
B1 C1 C2 C3 21.0(3) . . . . ?
B1 C1 C2 C6 -160.5(2) . . . . ?
B1 C1 B2 B3 141.71(18) . . . . ?
B1 C1 B2 B4 102.28(18) . . . 2_556 ?
B1 C1 B2 B5 39.63(16) . . . 2_556 ?
B1 C1 B3 B2 -36.97(19) . . . . ?
B1 C1 B3 B3 65.0(3) . . . 2_556 ?
B1 C1 B3 B4 2.2(3) . . . 2_556 ?
B1 C1 B3 B4 104.8(2) . . . . ?
B1 C1 B4 B2 -3.6(2) . . . 2_556 ?
B1 C1 B4 B3 -106.1(2) . . . . ?
B1 C1 B4 B3 -66.6(2) . . . 2_556 ?
B1 C1 B4 B5 36.47(16) . . . . ?
B1 C1 B5 B1 -39.35(15) . . . 2_556 ?
B1 C1 B5 B2 -102.01(18) . . . 2_556 ?
B1 C1 B5 B4 -141.91(15) . . . . ?
B1 B1 B2 C1 96.8(2) 2_556 . . . ?
B1 B1 B2 B3 63.0(3) 2_556 . . . ?
B1 B1 B2 B4 -0.2(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.8(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.48(14) 2_556 . . . ?
B1 B1 B5 B2 -37.48(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.63(13) 2_556 . . . ?
B1 B2 B3 C1 33.98(16) . . . . ?
B1 B2 B3 B3 -63.2(3) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.81(19) . . . 2_556 ?
B2 C1 C2 C3 -50.6(3) . . . . ?
B2 C1 C2 C6 128.0(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -142.42(17) . . . . ?
B2 C1 B1 B5 -39.56(17) . . . 2_556 ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 141.73(17) . . . . ?
B2 C1 B3 B4 39.18(17) . . . 2_556 ?
B2 C1 B4 B2 65.3(2) . . . 2_556 ?
B2 C1 B4 B3 2.3(2) . . . 2_556 ?
B2 C1 B4 B3 -37.16(17) . . . . ?
B2 C1 B4 B5 105.36(17) . . . . ?
B2 C1 B5 B1 36.26(17) . . . . ?
B2 C1 B5 B1 -3.1(2) . . . 2_556 ?
B2 C1 B5 B2 -65.7(2) . . . 2_556 ?
B2 C1 B5 B4 -105.65(17) . . . . ?
B2 B1 B5 C1 -33.13(15) . . . . ?
B2 B1 B5 B1 101.35(17) . . . 2_556 ?
B2 B1 B5 B2 63.9(2) . . . 2_556 ?
B2 B1 B5 B4 0.72(19) . . . . ?
B2 B3 B4 C1 33.70(15) . . . . ?
B2 B3 B4 B2 -63.1(2) . . . 2_556 ?
B2 B3 B4 B3 -100.83(17) . . . 2_556 ?
B2 B3 B4 B5 0.42(19) . . . . ?
B2 B4 B5 C1 134.14(19) 2_556 . . . ?
B2 B4 B5 B1 37.63(17) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.39(18) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.5(3) . . . 2_556 ?
B3 C1 B1 B2 37.17(19) . . . . ?
B3 C1 B1 B5 -105.2(2) . . . . ?
B3 C1 B1 B5 -2.4(3) . . . 2_556 ?
B3 C1 B2 B1 -141.71(18) . . . . ?
B3 C1 B2 B4 -39.43(16) . . . 2_556 ?
B3 C1 B2 B5 -102.08(19) . . . 2_556 ?
B3 C1 B4 B2 102.46(18) . . . 2_556 ?
B3 C1 B4 B3 39.47(15) . . . 2_556 ?
B3 C1 B4 B5 142.52(15) . . . . ?
B3 C1 B5 B1 105.8(2) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -36.10(16) . . . . ?
B3 B3 B4 C1 134.53(14) 2_556 . . . ?
B3 B3 B4 B2 37.75(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.24(13) 2_556 . . . ?
B3 B4 B5 C1 33.04(13) . . . . ?
B3 B4 B5 C1 96.22(19) 2_556 . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.5(2) . . . 2_556 ?
B3 B4 B5 B1 62.5(2) 2_556 . . . ?
B3 B4 B5 B1 -0.70(16) . . . . ?
B3 B4 B5 B2 -101.09(18) . . . 2_556 ?
B3 B4 B5 B2 -37.92(17) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.2(2) . . . . ?
B4 C1 C2 C6 -16.2(3) . . . . ?
B4 C1 B1 B1 3.4(3) . . . 2_556 ?
B4 C1 B1 B2 106.09(19) . . . . ?
B4 C1 B1 B5 -36.32(17) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B2 B1 -104.73(18) . . . . ?
B4 C1 B2 B3 36.98(17) . . . . ?
B4 C1 B2 B4 -2.4(2) . . . 2_556 ?
B4 C1 B2 B5 -65.1(2) . . . 2_556 ?
B4 C1 B3 B2 -141.73(17) . . . . ?
B4 C1 B3 B3 -39.72(19) . . . 2_556 ?
B4 C1 B3 B4 -102.55(17) . . . 2_556 ?
B4 C1 B5 B1 102.56(18) . . . 2_556 ?
B4 C1 B5 B1 141.91(15) . . . . ?
B4 C1 B5 B2 39.90(17) . . . 2_556 ?
B4 B2 B3 C1 134.79(18) 2_556 . . . ?
B4 B2 B3 B3 37.6(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.83(17) 2_556 . . . ?
B4 B3 B4 C1 96.56(18) 2_556 . . . ?
B4 B3 B4 B2 -0.2(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.28(19) 2_556 . . . ?
B5 C1 C2 C3 93.2(3) . . . . ?
B5 C1 C2 C6 -88.3(2) . . . . ?
B5 C1 B1 B1 39.77(19) . . . 2_556 ?
B5 C1 B1 B2 142.42(17) . . . . ?
B5 C1 B1 B5 102.86(17) . . . 2_556 ?
B5 C1 B2 B1 -36.20(17) . . . . ?
B5 C1 B2 B3 105.51(18) . . . . ?
B5 C1 B2 B4 66.1(2) . . . 2_556 ?
B5 C1 B2 B5 3.4(2) . . . 2_556 ?
B5 C1 B3 B2 -105.84(19) . . . . ?
B5 C1 B3 B3 -3.8(3) . . . 2_556 ?
B5 C1 B3 B4 35.89(17) . . . . ?
B5 C1 B3 B4 -66.7(2) . . . 2_556 ?
B5 C1 B4 B2 -40.06(17) . . . 2_556 ?
B5 C1 B4 B3 -103.06(18) . . . 2_556 ?
B5 C1 B4 B3 -142.52(15) . . . . ?
B5 B1 B2 C1 33.31(15) . . . . ?
B5 B1 B2 C1 134.58(18) 2_556 . . . ?
B5 B1 B2 B3 100.81(19) 2_556 . . . ?
B5 B1 B2 B3 -0.5(2) . . . . ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B4 37.57(17) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.27(17) . . . 2_556 ?
B5 B1 B5 C1 -96.47(18) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.5(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.62(19) 2_556 . . . ?
B5 B2 B3 C1 97.17(19) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.2(2) 2_556 . . . ?
B5 B2 B3 B4 -37.61(17) 2_556 . . 2_556 ?

_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 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_05_190_00
_database_code_depnum_ccdc_archive 'CCDC 2449391'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7466(4)
_cell_length_b                   13.2327(3)
_cell_length_c                   17.2816(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.997(2)
_cell_angle_gamma                90
_cell_volume                     4281.15(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    190.03(13)
_cell_measurement_theta_max      72.1590
_cell_measurement_theta_min      4.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44670
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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            20136
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.289
_diffrn_reflns_theta_min         4.091
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.03(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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      0.0189447000
_diffrn_orient_matrix_UB_12      -0.0713366000
_diffrn_orient_matrix_UB_13      0.0684703000
_diffrn_orient_matrix_UB_21      -0.0060994000
_diffrn_orient_matrix_UB_22      -0.0914379000
_diffrn_orient_matrix_UB_23      -0.0550859000
_diffrn_orient_matrix_UB_31      0.0798728000
_diffrn_orient_matrix_UB_32      0.0098652000
_diffrn_orient_matrix_UB_33      -0.0156534000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3437
_reflns_number_total             4142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_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         4142
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.071
_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)+(0.0749P)²+2.4446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42152(2) 0.74951(2) 0.74532(2) 0.01827(13) Uani 1 1 d . . . . .
O1 O 0.44547(7) 0.64954(12) 0.83134(8) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.56491(7) 0.64031(11) 0.83569(8) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85103(11) 0.66163(8) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.56040(7) 0.85863(12) 0.67227(8) 0.0357(3) Uani 1 1 d . . . . .
O5 O 0.24957(9) 1.01002(15) 0.42012(11) 0.0535(5) Uani 1 1 d . . . . .
N1 N 0.31216(10) 0.74872(10) 0.74460(10) 0.0233(4) Uani 1 1 d . . . . .
N2A N 0.2433(7) 0.9856(7) 0.5495(4) 0.049(2) Uani 0.565(5) 1 d D . P A 1
N2B N 0.2501(10) 1.0212(9) 0.5495(7) 0.060(4) Uani 0.435(5) 1 d D . P A 2
C1 C 0.08292(10) 0.74997(12) 0.74697(12) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.16312(12) 0.74935(12) 0.74524(13) 0.0262(5) Uani 1 1 d . . . . .
C3 C 0.20422(9) 0.81914(15) 0.78834(11) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.181763 0.868497 0.818715 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27780(9) 0.81621(15) 0.78671(11) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.305089 0.864020 0.816675 0.036 Uiso 1 1 calc R U . . .
C5 C 0.27326(9) 0.68111(15) 0.70347(11) 0.0294(4) Uani 1 1 d . . . . .
H5 H 0.297323 0.632757 0.673663 0.035 Uiso 1 1 calc R U . . .
C6 C 0.19934(9) 0.67842(15) 0.70238(11) 0.0302(4) Uani 1 1 d . . . . .
H6 H 0.173589 0.628721 0.672723 0.036 Uiso 1 1 calc R U . . .
C7 C 0.50448(10) 0.62062(14) 0.86087(10) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.50246(9) 0.55804(14) 0.93291(10) 0.0242(4) Uani 1 1 d . . . . .
C9 C 0.43995(10) 0.55183(16) 0.97253(11) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.398604 0.587328 0.953549 0.037 Uiso 1 1 calc R U . . .
C10 C 0.43727(10) 0.49454(16) 1.03927(12) 0.0309(4) Uani 1 1 d . . . . .
H10 H 0.394357 0.491112 1.066052 0.037 Uiso 1 1 calc R U . . .
C11 C 0.50083(10) 0.87932(14) 0.63970(10) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.50052(9) 0.94209(14) 0.56746(10) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.56399(10) 0.96524(17) 0.53363(12) 0.0327(4) Uani 1 1 d . . . . .
H13 H 0.608056 0.941857 0.556683 0.039 Uiso 1 1 calc R U . . .
C14 C 0.56341(10) 1.02216(17) 0.46654(12) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.607098 1.036980 0.443455 0.040 Uiso 1 1 calc R U . . .
C15A C 0.2497(2) 1.0383(5) 0.4877(3) 0.0425(12) Uani 0.565(5) 1 d D . P A 1
H15A H 0.255286 1.109021 0.495542 0.051 Uiso 0.565(5) 1 calc R U P A 1
C15B C 0.2458(3) 0.9741(7) 0.4841(4) 0.0462(17) Uani 0.435(5) 1 d D . P A 2
H15B H 0.238981 0.903093 0.486503 0.055 Uiso 0.435(5) 1 calc R U P A 2
C16A C 0.2468(6) 1.0275(7) 0.6275(5) 0.078(2) Uani 0.565(5) 1 d D . P A 1
H16A H 0.204010 1.007728 0.654023 0.117 Uiso 0.565(5) 1 calc R U P A 1
H16B H 0.249398 1.101336 0.624654 0.117 Uiso 0.565(5) 1 calc R U P A 1
H16C H 0.289348 1.001525 0.656270 0.117 Uiso 0.565(5) 1 calc R U P A 1
C16B C 0.2408(8) 0.9719(8) 0.6237(8) 0.084(3) Uani 0.435(5) 1 d D . P A 2
H16D H 0.284908 0.978134 0.656392 0.125 Uiso 0.435(5) 1 calc R U P A 2
H16E H 0.229837 0.900220 0.615098 0.125 Uiso 0.435(5) 1 calc R U P A 2
H16F H 0.201441 1.004100 0.649574 0.125 Uiso 0.435(5) 1 calc R U P A 2
C17A C 0.2375(3) 0.8757(4) 0.5435(4) 0.0786(18) Uani 0.565(5) 1 d D . P A 1
H17A H 0.275987 0.844215 0.575547 0.118 Uiso 0.565(5) 1 calc R U P A 1
H17B H 0.241309 0.855322 0.489367 0.118 Uiso 0.565(5) 1 calc R U P A 1
H17C H 0.191206 0.853977 0.561548 0.118 Uiso 0.565(5) 1 calc R U P A 1
C17B C 0.2596(4) 1.1302(6) 0.5502(5) 0.083(3) Uani 0.435(5) 1 d D . P A 2
H17D H 0.261502 1.154859 0.496840 0.125 Uiso 0.435(5) 1 calc R U P A 2
H17E H 0.304252 1.147249 0.579244 0.125 Uiso 0.435(5) 1 calc R U P A 2
H17F H 0.219414 1.162078 0.574865 0.125 Uiso 0.435(5) 1 calc R U P A 2
B1 B 0.04159(11) 0.85911(18) 0.77534(16) 0.0355(5) Uani 1 1 d . . . . .
H1 H 0.069934 0.931045 0.791896 0.043 Uiso 1 1 calc R U . . .
B2 B 0.04699(14) 0.75056(17) 0.83614(15) 0.0351(6) Uani 1 1 d . . . . .
H2 H 0.078982 0.750987 0.892719 0.042 Uiso 1 1 calc R U . . .
B3 B 0.04203(12) 0.64142(18) 0.77531(16) 0.0357(5) Uani 1 1 d . . . . .
H3A H 0.070742 0.569740 0.791775 0.043 Uiso 1 1 calc R U . . .
B4 B 0.03357(11) 0.6831(2) 0.67744(15) 0.0360(5) Uani 1 1 d . . . . .
H4A H 0.056619 0.638776 0.629479 0.043 Uiso 1 1 calc R U . . .
B5 B 0.03413(11) 0.8172(2) 0.67729(15) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.057767 0.861004 0.629446 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9384(5) 2_656 ?
Zn1 O1 2.0228(13) . ?
Zn1 O2 2.0371(13) 2_656 ?
Zn1 O3 2.0208(13) . ?
Zn1 O4 2.0439(13) 2_656 ?
Zn1 N1 2.0496(19) . ?
O1 C7 1.254(2) . ?
O2 C7 1.262(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.254(2) . ?
O5 C15A 1.227(6) . ?
O5 C15B 1.209(8) . ?
N1 C4 1.338(2) . ?
N1 C5 1.335(2) . ?
N2A C15A 1.286(9) . ?
N2A C16A 1.455(9) . ?
N2A C17A 1.462(9) . ?
N2B C15B 1.289(12) . ?
N2B C16B 1.457(11) . ?
N2B C17B 1.453(11) . ?
C1 C2 1.505(3) . ?
C1 B1 1.722(3) . ?
C1 B2 1.714(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.723(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.393(3) . ?
C2 C6 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.497(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.391(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.499(2) . ?
C12 C13 1.387(3) . ?
C12 C14 1.390(3) 5_676 ?
C13 H13 0.9500 . ?
C13 C14 1.382(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 1.748(5) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.779(4) . ?
B1 B5 1.765(3) 2_556 ?
B1 B5 1.781(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.786(4) . ?
B2 B4 1.760(3) 2_556 ?
B2 B5 1.763(3) 2_556 ?
B3 B3 1.762(5) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.761(3) 2_556 ?
B3 B4 1.778(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.775(4) . ?
B5 H5A 1.1200 . ?

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 77.08(4) . 2_656 ?
O1 Zn1 O2 90.59(6) . 2_656 ?
O1 Zn1 O4 85.85(7) . 2_656 ?
O1 Zn1 N1 100.64(6) . . ?
O2 Zn1 Zn1 82.94(4) 2_656 2_656 ?
O2 Zn1 O4 163.31(6) 2_656 2_656 ?
O2 Zn1 N1 98.80(6) 2_656 . ?
O3 Zn1 Zn1 79.76(4) . 2_656 ?
O3 Zn1 O1 156.84(6) . . ?
O3 Zn1 O2 86.91(7) . 2_656 ?
O3 Zn1 O4 89.98(6) . 2_656 ?
O3 Zn1 N1 102.50(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 97.88(6) 2_656 . ?
N1 Zn1 Zn1 177.18(5) . 2_656 ?
C7 O1 Zn1 131.00(12) . . ?
C7 O2 Zn1 122.02(12) . 2_656 ?
C11 O3 Zn1 127.52(12) . . ?
C11 O4 Zn1 125.32(12) . 2_656 ?
C4 N1 Zn1 120.20(13) . . ?
C5 N1 Zn1 121.65(12) . . ?
C5 N1 C4 118.14(17) . . ?
C15A N2A C16A 124.1(9) . . ?
C15A N2A C17A 119.3(7) . . ?
C16A N2A C17A 116.4(7) . . ?
C15B N2B C16B 123.4(11) . . ?
C15B N2B C17B 119.2(11) . . ?
C17B N2B C16B 117.3(9) . . ?
C2 C1 B1 118.35(14) . . ?
C2 C1 B2 117.25(18) . . ?
C2 C1 B3 117.64(14) . . ?
C2 C1 B4 118.94(16) . . ?
C2 C1 B5 118.92(16) . . ?
B1 C1 B4 113.35(15) . . ?
B2 C1 B1 62.38(14) . . ?
B2 C1 B4 114.06(16) . . ?
B2 C1 B5 114.03(16) . . ?
B3 C1 B1 114.04(17) . . ?
B3 C1 B2 62.85(14) . . ?
B3 C1 B4 62.36(14) . . ?
B3 C1 B5 113.84(15) . . ?
B5 C1 B1 62.31(14) . . ?
B5 C1 B4 62.05(16) . . ?
C3 C2 C1 120.71(17) . . ?
C3 C2 C6 117.34(18) . . ?
C6 C2 C1 121.94(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(18) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 122.63(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.84(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.35(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.84(17) . . ?
O1 C7 C8 116.56(16) . . ?
O2 C7 C8 117.60(16) . . ?
C9 C8 C7 120.05(16) . . ?
C9 C8 C10 119.38(17) . 5_667 ?
C10 C8 C7 120.57(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.75(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.1 5_667 . ?
C9 C10 C8 119.87(18) . 5_667 ?
C9 C10 H10 120.1 . . ?
O3 C11 C12 116.74(16) . . ?
O4 C11 O3 125.91(17) . . ?
O4 C11 C12 117.34(16) . . ?
C13 C12 C11 120.47(16) . . ?
C13 C12 C14 119.11(17) . 5_676 ?
C14 C12 C11 120.42(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.30(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.58(18) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 129.0(8) . . ?
O5 C15A H15A 115.5 . . ?
N2A C15A H15A 115.5 . . ?
O5 C15B N2B 127.5(10) . . ?
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 105.08(15) . 2_556 ?
C1 B1 H1 124.8 . . ?
C1 B1 B2 58.57(13) . . ?
C1 B1 B5 104.67(17) . 2_556 ?
C1 B1 B5 58.82(13) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.52(14) 2_556 . ?
B1 B1 B5 59.99(16) 2_556 . ?
B1 B1 B5 60.94(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.03(17) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.65(15) 2_556 . ?
B5 B1 B5 108.56(17) 2_556 . ?
C1 B2 B1 59.05(13) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.52(13) . . ?
C1 B2 B4 104.64(17) . 2_556 ?
C1 B2 B5 105.12(17) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.80(19) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 108.00(17) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.55(13) 2_556 . ?
B4 B2 B5 60.51(16) 2_556 2_556 ?
B5 B2 B1 59.76(13) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.99(17) 2_556 . ?
C1 B3 B2 58.63(13) . . ?
C1 B3 B3 105.09(15) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 59.12(13) . . ?
C1 B3 B4 104.68(17) . 2_556 ?
B2 B3 H3A 121.7 . . ?
B3 B3 B2 108.06(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.66(16) 2_556 . ?
B4 B3 B2 107.98(17) . . ?
B4 B3 B2 59.49(15) 2_556 . ?
B4 B3 B3 60.63(15) 2_556 2_556 ?
B4 B3 H3A 122.3 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 108.08(17) 2_556 . ?
C1 B4 B2 104.95(16) . 2_556 ?
C1 B4 B3 104.67(17) . 2_556 ?
C1 B4 B3 58.52(13) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 58.94(12) . . ?
B2 B4 B3 108.50(17) 2_556 . ?
B2 B4 B3 60.97(13) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.83(13) 2_556 . ?
B3 B4 B3 59.71(16) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.58(15) 2_556 . ?
B5 B4 B3 108.12(16) . . ?
B5 B4 H4A 121.3 . . ?
C1 B5 B1 58.88(12) . . ?
C1 B5 B1 104.41(17) . 2_556 ?
C1 B5 B2 104.88(16) . 2_556 ?
C1 B5 B4 59.01(12) . . ?
C1 B5 H5A 124.6 . . ?
B1 B5 B1 59.06(16) 2_556 . ?
B1 B5 B4 107.98(14) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.8 . . ?
B2 B5 B1 60.59(13) 2_556 2_556 ?
B2 B5 B1 107.77(16) 2_556 . ?
B2 B5 B4 59.66(13) 2_556 . ?
B2 B5 H5A 122.2 2_556 . ?
B4 B5 B1 108.07(16) . . ?
B4 B5 H5A 121.4 . . ?

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 -9.2(3) . . . . ?
Zn1 O1 C7 C8 170.13(13) . . . . ?
Zn1 O2 C7 O1 13.8(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.53(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.2(3) . . . . ?
Zn1 O3 C11 C12 169.82(12) . . . . ?
Zn1 O4 C11 O3 14.3(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.78(12) 2_656 . . . ?
Zn1 N1 C4 C3 179.97(15) . . . . ?
Zn1 N1 C5 C6 179.53(15) . . . . ?
O1 C7 C8 C9 -13.1(3) . . . . ?
O1 C7 C8 C10 166.69(18) . . . 5_667 ?
O2 C7 C8 C9 166.28(18) . . . . ?
O2 C7 C8 C10 -13.9(3) . . . 5_667 ?
O3 C11 C12 C13 -171.52(19) . . . . ?
O3 C11 C12 C14 8.5(3) . . . 5_676 ?
O4 C11 C12 C13 7.6(3) . . . . ?
O4 C11 C12 C14 -172.42(19) . . . 5_676 ?
N1 C5 C6 C2 0.6(3) . . . . ?
C1 C2 C3 C4 179.08(19) . . . . ?
C1 C2 C6 C5 -179.52(19) . . . . ?
C1 B1 B2 B3 -33.70(15) . . . . ?
C1 B1 B2 B4 -96.61(18) . . . 2_556 ?
C1 B1 B2 B5 -134.56(17) . . . 2_556 ?
C1 B1 B5 B1 134.49(14) . . . 2_556 ?
C1 B1 B5 B2 96.98(18) . . . 2_556 ?
C1 B1 B5 B4 33.94(12) . . . . ?
C1 B2 B3 B3 -97.0(2) . . . 2_556 ?
C1 B2 B3 B4 -134.74(17) . . . 2_556 ?
C1 B2 B3 B4 -33.93(15) . . . . ?
C1 B3 B4 B2 -96.56(17) . . . 2_556 ?
C1 B3 B4 B3 -134.55(14) . . . 2_556 ?
C1 B3 B4 B5 -33.18(12) . . . . ?
C1 B4 B5 B1 -96.33(18) . . . 2_556 ?
C1 B4 B5 B1 -33.89(13) . . . . ?
C1 B4 B5 B2 -134.32(19) . . . 2_556 ?
C2 C1 B1 B1 149.5(2) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.7(2) . . . . ?
C2 C1 B1 B5 -147.21(19) . . . 2_556 ?
C2 C1 B2 B1 109.47(17) . . . . ?
C2 C1 B2 B3 -108.80(17) . . . . ?
C2 C1 B2 B4 -148.07(15) . . . 2_556 ?
C2 C1 B2 B5 149.09(16) . . . 2_556 ?
C2 C1 B3 B2 108.2(2) . . . . ?
C2 C1 B3 B3 -149.6(2) . . . 2_556 ?
C2 C1 B3 B4 -110.0(2) . . . . ?
C2 C1 B3 B4 147.44(18) . . . 2_556 ?
C2 C1 B4 B2 -149.21(17) . . . 2_556 ?
C2 C1 B4 B3 147.49(17) . . . 2_556 ?
C2 C1 B4 B3 107.99(18) . . . . ?
C2 C1 B4 B5 -109.40(19) . . . . ?
C2 C1 B5 B1 -108.83(18) . . . . ?
C2 C1 B5 B1 -148.01(16) . . . 2_556 ?
C2 C1 B5 B2 149.14(17) . . . 2_556 ?
C2 C1 B5 B4 109.43(18) . . . . ?
C2 C3 C4 N1 0.4(3) . . . . ?
C3 C2 C6 C5 -0.9(3) . . . . ?
C4 N1 C5 C6 0.3(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 -179.84(19) . . . . ?
C8 C9 C10 C8 -0.3(3) . . . 5_667 ?
C10 C8 C9 C10 0.3(3) 5_667 . . . ?
C11 C12 C13 C14 179.26(19) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 177.7(9) . . . . ?
C16B N2B C15B O5 176.3(12) . . . . ?
C17A N2A C15A O5 2.6(16) . . . . ?
C17B N2B C15B O5 1(2) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.40(19) . . . . ?
B1 C1 B2 B3 141.73(18) . . . . ?
B1 C1 B2 B4 102.46(17) . . . 2_556 ?
B1 C1 B2 B5 39.62(15) . . . 2_556 ?
B1 C1 B3 B2 -36.94(18) . . . . ?
B1 C1 B3 B3 65.3(3) . . . 2_556 ?
B1 C1 B3 B4 104.85(19) . . . . ?
B1 C1 B3 B4 2.3(3) . . . 2_556 ?
B1 C1 B4 B2 -3.1(2) . . . 2_556 ?
B1 C1 B4 B3 -105.95(19) . . . . ?
B1 C1 B4 B3 -66.4(2) . . . 2_556 ?
B1 C1 B4 B5 36.67(15) . . . . ?
B1 C1 B5 B1 -39.18(14) . . . 2_556 ?
B1 C1 B5 B2 -102.03(17) . . . 2_556 ?
B1 C1 B5 B4 -141.74(15) . . . . ?
B1 B1 B2 C1 96.7(2) 2_556 . . . ?
B1 B1 B2 B3 63.0(2) 2_556 . . . ?
B1 B1 B2 B4 0.1(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.85(19) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.49(14) 2_556 . . . ?
B1 B1 B5 B2 -37.50(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.54(12) 2_556 . . . ?
B1 B2 B3 C1 33.91(15) . . . . ?
B1 B2 B3 B3 -63.1(2) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.82(18) . . . 2_556 ?
B2 C1 C2 C3 -50.6(2) . . . . ?
B2 C1 C2 C6 127.9(2) . . . . ?
B2 C1 B1 B1 -102.8(2) . . . 2_556 ?
B2 C1 B1 B5 -142.54(17) . . . . ?
B2 C1 B1 B5 -39.47(16) . . . 2_556 ?
B2 C1 B3 B3 102.2(2) . . . 2_556 ?
B2 C1 B3 B4 39.25(16) . . . 2_556 ?
B2 C1 B3 B4 141.79(16) . . . . ?
B2 C1 B4 B2 65.74(19) . . . 2_556 ?
B2 C1 B4 B3 -37.07(16) . . . . ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B5 105.54(16) . . . . ?
B2 C1 B5 B1 36.16(16) . . . . ?
B2 C1 B5 B1 -3.0(2) . . . 2_556 ?
B2 C1 B5 B2 -65.87(19) . . . 2_556 ?
B2 C1 B5 B4 -105.58(16) . . . . ?
B2 B1 B5 C1 -33.08(15) . . . . ?
B2 B1 B5 B1 101.41(17) . . . 2_556 ?
B2 B1 B5 B2 63.9(2) . . . 2_556 ?
B2 B1 B5 B4 0.86(19) . . . . ?
B2 B3 B4 C1 33.73(14) . . . . ?
B2 B3 B4 B2 -62.8(2) . . . 2_556 ?
B2 B3 B4 B3 -100.82(17) . . . 2_556 ?
B2 B3 B4 B5 0.55(19) . . . . ?
B2 B4 B5 C1 134.32(19) 2_556 . . . ?
B2 B4 B5 B1 100.43(18) 2_556 . . . ?
B2 B4 B5 B1 37.99(16) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.5(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.6(3) . . . 2_556 ?
B3 C1 B1 B2 37.12(19) . . . . ?
B3 C1 B1 B5 -2.3(3) . . . 2_556 ?
B3 C1 B1 B5 -105.42(19) . . . . ?
B3 C1 B2 B1 -141.73(18) . . . . ?
B3 C1 B2 B4 -39.27(15) . . . 2_556 ?
B3 C1 B2 B5 -102.11(18) . . . 2_556 ?
B3 C1 B4 B2 102.80(17) . . . 2_556 ?
B3 C1 B4 B3 39.51(14) . . . 2_556 ?
B3 C1 B4 B5 142.61(15) . . . . ?
B3 C1 B5 B1 105.72(19) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B2 3.7(2) . . . 2_556 ?
B3 C1 B5 B4 -36.02(15) . . . . ?
B3 B3 B4 C1 134.55(14) 2_556 . . . ?
B3 B3 B4 B2 37.99(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.36(13) 2_556 . . . ?
B3 B4 B5 C1 96.28(19) 2_556 . . . ?
B3 B4 B5 C1 33.02(13) . . . . ?
B3 B4 B5 B1 0.0(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.31(19) . . . 2_556 ?
B3 B4 B5 B1 -0.87(16) . . . . ?
B3 B4 B5 B1 62.40(19) 2_556 . . . ?
B3 B4 B5 B2 -101.30(18) . . . 2_556 ?
B3 B4 B5 B2 -38.03(16) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.45(19) . . . . ?
B4 C1 C2 C6 -16.0(3) . . . . ?
B4 C1 B1 B1 3.2(3) . . . 2_556 ?
B4 C1 B1 B2 105.97(19) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B1 B5 -36.56(16) . . . . ?
B4 C1 B2 B1 -104.85(17) . . . . ?
B4 C1 B2 B3 36.88(16) . . . . ?
B4 C1 B2 B4 -2.39(19) . . . 2_556 ?
B4 C1 B2 B5 -65.2(2) . . . 2_556 ?
B4 C1 B3 B2 -141.79(16) . . . . ?
B4 C1 B3 B3 -39.57(18) . . . 2_556 ?
B4 C1 B3 B4 -102.54(17) . . . 2_556 ?
B4 C1 B5 B1 141.74(15) . . . . ?
B4 C1 B5 B1 102.56(17) . . . 2_556 ?
B4 C1 B5 B2 39.71(16) . . . 2_556 ?
B4 B2 B3 C1 134.74(17) 2_556 . . . ?
B4 B2 B3 B3 37.73(19) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.81(17) 2_556 . . . ?
B4 B3 B4 C1 96.63(17) 2_556 . . . ?
B4 B3 B4 B2 0.1(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -37.9(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.45(18) 2_556 . . . ?
B5 C1 C2 C3 93.3(2) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 39.78(18) . . . 2_556 ?
B5 C1 B1 B2 142.54(17) . . . . ?
B5 C1 B1 B5 103.07(17) . . . 2_556 ?
B5 C1 B2 B1 -36.13(16) . . . . ?
B5 C1 B2 B3 105.59(17) . . . . ?
B5 C1 B2 B4 66.3(2) . . . 2_556 ?
B5 C1 B2 B5 3.48(19) . . . 2_556 ?
B5 C1 B3 B2 -105.88(18) . . . . ?
B5 C1 B3 B3 -3.7(3) . . . 2_556 ?
B5 C1 B3 B4 -66.6(2) . . . 2_556 ?
B5 C1 B3 B4 35.90(16) . . . . ?
B5 C1 B4 B2 -39.81(16) . . . 2_556 ?
B5 C1 B4 B3 -103.11(17) . . . 2_556 ?
B5 C1 B4 B3 -142.61(15) . . . . ?
B5 B1 B2 C1 33.18(14) . . . . ?
B5 B1 B2 C1 134.56(17) 2_556 . . . ?
B5 B1 B2 B3 100.86(18) 2_556 . . . ?
B5 B1 B2 B3 -0.5(2) . . . . ?
B5 B1 B2 B4 37.95(16) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.4(2) . . . 2_556 ?
B5 B1 B2 B5 -101.38(16) . . . 2_556 ?
B5 B1 B5 C1 -96.26(17) 2_556 . . . ?
B5 B1 B5 B1 38.2(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.7(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.32(18) 2_556 . . . ?
B5 B2 B3 C1 97.05(18) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.1(2) 2_556 . . . ?
B5 B2 B3 B4 -37.69(16) 2_556 . . 2_556 ?

_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 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_11_250_00
_database_code_depnum_ccdc_archive 'CCDC 2449397'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7437(4)
_cell_length_b                   13.2961(4)
_cell_length_c                   17.2393(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.596(2)
_cell_angle_gamma                90
_cell_volume                     4291.94(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      71.8680
_cell_measurement_theta_min      4.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3268
_reflns_number_total             4161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.069
_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
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_10_240_00
_database_code_depnum_ccdc_archive 'CCDC 2449396'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7412(4)
_cell_length_b                   13.2846(4)
_cell_length_c                   17.2461(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.697(2)
_cell_angle_gamma                90
_cell_volume                     4288.99(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    240.01(10)
_cell_measurement_theta_max      71.9810
_cell_measurement_theta_min      4.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41106
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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            20663
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.573
_diffrn_reflns_theta_min         4.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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      0.0179529000
_diffrn_orient_matrix_UB_12      -0.0752605000
_diffrn_orient_matrix_UB_13      0.0660787000
_diffrn_orient_matrix_UB_21      -0.0063946000
_diffrn_orient_matrix_UB_22      -0.0876933000
_diffrn_orient_matrix_UB_23      -0.0583481000
_diffrn_orient_matrix_UB_31      0.0800227000
_diffrn_orient_matrix_UB_32      0.0099266000
_diffrn_orient_matrix_UB_33      -0.0151578000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3334
_reflns_number_total             4164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.077
_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)+(0.0720P)²+1.5831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42157(2) 0.74958(2) 0.74580(2) 0.02148(12) Uani 1 1 d . . . . .
O1 O 0.44490(7) 0.64968(12) 0.83181(8) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.56420(7) 0.64108(11) 0.83536(7) 0.0380(3) Uani 1 1 d . . . . .
O3 O 0.44093(7) 0.85102(11) 0.66189(7) 0.0383(3) Uani 1 1 d . . . . .
O4 O 0.56034(7) 0.85789(11) 0.67162(8) 0.0416(3) Uani 1 1 d . . . . .
O5 O 0.24967(10) 1.00894(16) 0.41973(11) 0.0660(5) Uani 1 1 d . . . . .
N1 N 0.31213(9) 0.74893(10) 0.74500(10) 0.0275(4) Uani 1 1 d . . . . .
N2A N 0.2440(9) 0.9863(8) 0.5497(6) 0.063(2) Uani 0.569(6) 1 d D . P A 1
N2B N 0.2501(12) 1.0229(10) 0.5486(7) 0.072(4) Uani 0.431(6) 1 d D . P A 2
C1 C 0.08297(10) 0.75009(12) 0.74721(12) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.16323(11) 0.74958(12) 0.74564(13) 0.0305(4) Uani 1 1 d . . . . .
C3 C 0.20417(9) 0.81888(15) 0.78889(11) 0.0369(4) Uani 1 1 d . . . . .
H3 H 0.181854 0.867245 0.819304 0.044 Uiso 1 1 calc R U . . .
C4 C 0.27743(8) 0.81621(15) 0.78689(11) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.304263 0.863736 0.816233 0.042 Uiso 1 1 calc R U . . .
C5 C 0.27344(8) 0.68175(15) 0.70400(10) 0.0345(4) Uani 1 1 d . . . . .
H5 H 0.297374 0.633991 0.674530 0.041 Uiso 1 1 calc R U . . .
C6 C 0.19971(9) 0.67910(15) 0.70285(11) 0.0363(4) Uani 1 1 d . . . . .
H6 H 0.174402 0.630103 0.673418 0.044 Uiso 1 1 calc R U . . .
C7 C 0.50395(9) 0.62100(14) 0.86087(10) 0.0299(4) Uani 1 1 d . . . . .
C8 C 0.50225(9) 0.55826(14) 0.93302(9) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.43970(10) 0.55033(17) 0.97280(11) 0.0372(4) Uani 1 1 d . . . . .
H9 H 0.398434 0.584418 0.954112 0.045 Uiso 1 1 calc R U . . .
C10 C 0.43741(10) 0.49309(16) 1.03932(11) 0.0369(5) Uani 1 1 d . . . . .
H10 H 0.394886 0.488889 1.065948 0.044 Uiso 1 1 calc R U . . .
C11 C 0.50064(9) 0.87923(14) 0.63934(9) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.50051(9) 0.94203(14) 0.56743(9) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.56384(10) 0.96645(17) 0.53394(12) 0.0400(5) Uani 1 1 d . . . . .
H13 H 0.607484 0.943963 0.556825 0.048 Uiso 1 1 calc R U . . .
C14 C 0.56334(10) 1.02373(17) 0.46703(12) 0.0408(5) Uani 1 1 d . . . . .
H14 H 0.606694 1.039649 0.444640 0.049 Uiso 1 1 calc R U . . .
C15A C 0.2502(2) 1.0373(6) 0.4877(4) 0.0562(15) Uani 0.569(6) 1 d D . P A 1
H15A H 0.256128 1.106996 0.495023 0.067 Uiso 0.569(6) 1 calc R U P A 1
C15B C 0.2462(3) 0.9754(7) 0.4840(4) 0.0498(17) Uani 0.431(6) 1 d D . P A 2
H15B H 0.239759 0.905398 0.487343 0.060 Uiso 0.431(6) 1 calc R U P A 2
C16A C 0.2465(9) 1.0278(8) 0.6282(7) 0.109(4) Uani 0.569(6) 1 d D . P A 1
H16A H 0.202537 1.011510 0.652958 0.163 Uiso 0.569(6) 1 calc R U P A 1
H16B H 0.251812 1.100382 0.625669 0.163 Uiso 0.569(6) 1 calc R U P A 1
H16C H 0.286698 0.999231 0.657962 0.163 Uiso 0.569(6) 1 calc R U P A 1
C16B C 0.2432(11) 0.9739(10) 0.6233(8) 0.096(4) Uani 0.431(6) 1 d D . P A 2
H16D H 0.288584 0.977044 0.652695 0.144 Uiso 0.431(6) 1 calc R U P A 2
H16E H 0.229695 0.904106 0.615143 0.144 Uiso 0.431(6) 1 calc R U P A 2
H16F H 0.206916 1.007947 0.651745 0.144 Uiso 0.431(6) 1 calc R U P A 2
C17A C 0.2374(3) 0.8764(5) 0.5423(4) 0.099(2) Uani 0.569(6) 1 d D . P A 1
H17A H 0.268393 0.844206 0.581589 0.149 Uiso 0.569(6) 1 calc R U P A 1
H17B H 0.251289 0.855878 0.491214 0.149 Uiso 0.569(6) 1 calc R U P A 1
H17C H 0.188335 0.856680 0.549359 0.149 Uiso 0.569(6) 1 calc R U P A 1
C17B C 0.2590(4) 1.1311(6) 0.5489(5) 0.092(3) Uani 0.431(6) 1 d D . P A 2
H17D H 0.256649 1.155862 0.495896 0.138 Uiso 0.431(6) 1 calc R U P A 2
H17E H 0.305095 1.148094 0.573437 0.138 Uiso 0.431(6) 1 calc R U P A 2
H17F H 0.221401 1.161910 0.577462 0.138 Uiso 0.431(6) 1 calc R U P A 2
B1 B 0.04138(12) 0.85831(19) 0.77528(18) 0.0470(6) Uani 1 1 d . . . . .
H1 H 0.069374 0.929359 0.791680 0.056 Uiso 1 1 calc R U . . .
B2 B 0.04649(14) 0.75099(19) 0.83587(16) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.077935 0.751574 0.892038 0.055 Uiso 1 1 calc R U . . .
B3 B 0.04190(12) 0.64219(19) 0.77499(17) 0.0460(6) Uani 1 1 d . . . . .
H3A H 0.070238 0.571278 0.791034 0.055 Uiso 1 1 calc R U . . .
B4 B 0.03399(11) 0.6842(2) 0.67755(16) 0.0470(6) Uani 1 1 d . . . . .
H4A H 0.057085 0.640805 0.629755 0.056 Uiso 1 1 calc R U . . .
B5 B 0.03459(11) 0.8167(2) 0.67761(16) 0.0460(6) Uani 1 1 d . . . . .
H5A H 0.058389 0.859870 0.630152 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9364(4) 2_656 ?
Zn1 O1 2.0227(13) . ?
Zn1 O2 2.0354(13) 2_656 ?
Zn1 O3 2.0227(13) . ?
Zn1 O4 2.0415(13) 2_656 ?
Zn1 N1 2.0505(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.231(7) . ?
O5 C15B 1.199(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.332(2) . ?
N2A C15A 1.276(10) . ?
N2A C16A 1.460(10) . ?
N2A C17A 1.470(10) . ?
N2B C15B 1.279(12) . ?
N2B C16B 1.453(11) . ?
N2B C17B 1.448(12) . ?
C1 C2 1.506(3) . ?
C1 B1 1.716(3) . ?
C1 B2 1.704(3) . ?
C1 B3 1.706(3) . ?
C1 B4 1.717(3) . ?
C1 B5 1.716(3) . ?
C2 C3 1.392(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.499(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.386(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.495(2) . ?
C12 C13 1.383(3) . ?
C12 C14 1.387(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.382(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 1.743(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.768(4) . ?
B1 B5 1.761(3) 2_556 ?
B1 B5 1.772(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.786(4) . ?
B2 B4 1.756(4) 2_556 ?
B2 B5 1.758(4) 2_556 ?
B3 B3 1.756(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.770(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.761(5) . ?
B5 H5A 1.1100 . ?

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 77.44(4) . 2_656 ?
O1 Zn1 O2 90.51(6) . 2_656 ?
O1 Zn1 O4 85.86(7) . 2_656 ?
O1 Zn1 N1 100.59(6) . . ?
O2 Zn1 Zn1 82.57(4) 2_656 2_656 ?
O2 Zn1 O4 162.93(6) 2_656 2_656 ?
O2 Zn1 N1 98.96(6) 2_656 . ?
O3 Zn1 Zn1 79.77(4) . 2_656 ?
O3 Zn1 O1 157.21(6) . . ?
O3 Zn1 O2 86.91(7) . 2_656 ?
O3 Zn1 O4 90.00(6) . 2_656 ?
O3 Zn1 N1 102.18(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 98.10(6) 2_656 . ?
N1 Zn1 Zn1 177.56(5) . 2_656 ?
C7 O1 Zn1 130.50(12) . . ?
C7 O2 Zn1 122.61(12) . 2_656 ?
C11 O3 Zn1 127.68(12) . . ?
C11 O4 Zn1 125.62(12) . 2_656 ?
C4 N1 Zn1 120.35(12) . . ?
C5 N1 Zn1 121.73(12) . . ?
C5 N1 C4 117.92(16) . . ?
C15A N2A C16A 125.2(11) . . ?
C15A N2A C17A 117.7(9) . . ?
C16A N2A C17A 117.0(7) . . ?
C15B N2B C16B 123.2(12) . . ?
C15B N2B C17B 119.6(11) . . ?
C17B N2B C16B 117.2(10) . . ?
C2 C1 B1 118.44(14) . . ?
C2 C1 B2 117.35(18) . . ?
C2 C1 B3 117.74(14) . . ?
C2 C1 B4 119.12(16) . . ?
C2 C1 B5 119.03(16) . . ?
B1 C1 B4 112.94(16) . . ?
B2 C1 B1 62.24(15) . . ?
B2 C1 B3 63.17(15) . . ?
B2 C1 B4 114.05(16) . . ?
B2 C1 B5 113.76(16) . . ?
B3 C1 B1 114.07(18) . . ?
B3 C1 B4 62.27(15) . . ?
B3 C1 B5 113.54(16) . . ?
B5 C1 B1 62.17(15) . . ?
B5 C1 B4 61.72(17) . . ?
C3 C2 C1 120.88(17) . . ?
C6 C2 C1 121.92(17) . . ?
C6 C2 C3 117.18(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(18) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 122.83(17) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.95(17) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.43(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.83(16) . . ?
O1 C7 C8 116.64(15) . . ?
O2 C7 C8 117.52(16) . . ?
C9 C8 C7 120.21(16) . . ?
C10 C8 C7 120.69(15) 5_667 . ?
C10 C8 C9 119.10(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.83(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 120.07(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 117.11(16) . . ?
O4 C11 O3 125.52(16) . . ?
O4 C11 C12 117.36(15) . . ?
C13 C12 C11 120.63(16) . . ?
C13 C12 C14 118.95(17) . 5_676 ?
C14 C12 C11 120.42(15) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.38(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.67(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 129.7(9) . . ?
O5 C15A H15A 115.2 . . ?
N2A C15A H15A 115.2 . . ?
O5 C15B N2B 128.2(11) . . ?
O5 C15B H15B 115.9 . . ?
N2B C15B H15B 115.9 . . ?
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 105.32(16) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.56(13) . . ?
C1 B1 B5 104.77(18) . 2_556 ?
C1 B1 B5 58.91(14) . . ?
B1 B1 H1 121.7 2_556 . ?
B1 B1 B2 108.53(15) 2_556 . ?
B1 B1 B5 60.13(18) 2_556 . ?
B1 B1 B5 60.73(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.05(18) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.77(16) 2_556 . ?
B5 B1 B5 108.49(17) 2_556 . ?
C1 B2 B1 59.20(13) . . ?
C1 B2 H2 124.3 . . ?
C1 B2 B3 58.47(13) . . ?
C1 B2 B4 104.86(18) . 2_556 ?
C1 B2 B5 105.40(18) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.8(2) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.92(18) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.75(14) 2_556 . ?
B4 B2 B5 60.14(17) 2_556 2_556 ?
B5 B2 B1 59.93(14) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.86(18) 2_556 . ?
C1 B3 B2 58.36(13) . . ?
C1 B3 B3 105.48(16) . 2_556 ?
C1 B3 H3A 124.5 . . ?
C1 B3 B4 104.41(18) . 2_556 ?
C1 B3 B4 59.17(14) . . ?
B2 B3 H3A 122.1 . . ?
B3 B3 B2 107.80(14) 2_556 . ?
B3 B3 H3A 121.9 2_556 . ?
B3 B3 B4 60.05(18) 2_556 . ?
B3 B3 B4 60.38(15) 2_556 2_556 ?
B4 B3 B2 107.62(18) . . ?
B4 B3 B2 59.28(16) 2_556 . ?
B4 B3 H3A 122.6 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 107.91(17) 2_556 . ?
C1 B4 B2 105.18(17) . 2_556 ?
C1 B4 B3 104.64(18) . 2_556 ?
C1 B4 B3 58.56(13) . . ?
C1 B4 H4A 124.7 . . ?
C1 B4 B5 59.10(13) . . ?
B2 B4 B3 60.97(14) 2_556 2_556 ?
B2 B4 B3 108.51(17) 2_556 . ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 59.99(14) 2_556 . ?
B3 B4 B3 59.57(17) 2_556 . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 H4A 121.6 . . ?
B5 B4 B3 108.31(17) . . ?
B5 B4 B3 108.72(15) . 2_556 ?
B5 B4 H4A 121.1 . . ?
C1 B5 B1 58.92(13) . . ?
C1 B5 B1 104.55(18) . 2_556 ?
C1 B5 B2 105.15(17) . 2_556 ?
C1 B5 B4 59.19(13) . . ?
C1 B5 H5A 124.4 . . ?
B1 B5 B1 59.14(17) 2_556 . ?
B1 B5 H5A 121.8 . . ?
B1 B5 H5A 122.7 2_556 . ?
B2 B5 B1 107.68(17) 2_556 . ?
B2 B5 B1 60.30(14) 2_556 2_556 ?
B2 B5 B4 59.87(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.22(17) . . ?
B4 B5 B1 107.99(15) . 2_556 ?
B4 B5 H5A 121.3 . . ?

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 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.25(12) . . . . ?
Zn1 O2 C7 O1 13.5(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.73(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.0(3) . . . . ?
Zn1 O3 C11 C12 169.96(12) . . . . ?
Zn1 O4 C11 O3 13.7(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.29(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.59(16) . . . . ?
Zn1 N1 C5 C6 179.50(15) . . . . ?
O1 C7 C8 C9 -12.3(3) . . . . ?
O1 C7 C8 C10 167.29(18) . . . 5_667 ?
O2 C7 C8 C9 167.01(18) . . . . ?
O2 C7 C8 C10 -13.4(3) . . . 5_667 ?
O3 C11 C12 C13 -172.64(19) . . . . ?
O3 C11 C12 C14 7.0(3) . . . 5_676 ?
O4 C11 C12 C13 6.4(3) . . . . ?
O4 C11 C12 C14 -173.94(19) . . . 5_676 ?
N1 C5 C6 C2 0.5(3) . . . . ?
C1 C2 C3 C4 179.48(19) . . . . ?
C1 C2 C6 C5 -179.54(19) . . . . ?
C1 B1 B2 B3 -33.86(15) . . . . ?
C1 B1 B2 B4 -96.96(19) . . . 2_556 ?
C1 B1 B2 B5 -134.60(18) . . . 2_556 ?
C1 B1 B5 B1 134.58(14) . . . 2_556 ?
C1 B1 B5 B2 97.37(18) . . . 2_556 ?
C1 B1 B5 B4 34.09(13) . . . . ?
C1 B2 B3 B3 -97.6(2) . . . 2_556 ?
C1 B2 B3 B4 -134.93(18) . . . 2_556 ?
C1 B2 B3 B4 -34.18(15) . . . . ?
C1 B3 B4 B2 -96.83(19) . . . 2_556 ?
C1 B3 B4 B3 -134.64(14) . . . 2_556 ?
C1 B3 B4 B5 -33.24(13) . . . . ?
C1 B4 B5 B1 -33.99(13) . . . . ?
C1 B4 B5 B1 -96.54(19) . . . 2_556 ?
C1 B4 B5 B2 -134.27(19) . . . 2_556 ?
C2 C1 B1 B1 149.6(2) . . . 2_556 ?
C2 C1 B1 B2 -107.8(2) . . . . ?
C2 C1 B1 B5 -147.29(19) . . . 2_556 ?
C2 C1 B1 B5 109.8(2) . . . . ?
C2 C1 B2 B1 109.49(17) . . . . ?
C2 C1 B2 B3 -109.00(17) . . . . ?
C2 C1 B2 B4 -148.25(16) . . . 2_556 ?
C2 C1 B2 B5 149.22(16) . . . 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 147.34(19) . . . 2_556 ?
C2 C1 B4 B2 -149.31(17) . . . 2_556 ?
C2 C1 B4 B3 147.35(17) . . . 2_556 ?
C2 C1 B4 B3 108.00(18) . . . . ?
C2 C1 B4 B5 -109.34(19) . . . . ?
C2 C1 B5 B1 -148.01(17) . . . 2_556 ?
C2 C1 B5 B1 -108.83(18) . . . . ?
C2 C1 B5 B2 149.39(17) . . . 2_556 ?
C2 C1 B5 B4 109.48(18) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.2(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 1.0(3) . . . . ?
C7 C8 C9 C10 -179.84(19) . . . . ?
C8 C9 C10 C8 -0.6(3) . . . 5_667 ?
C10 C8 C9 C10 0.6(3) 5_667 . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
C12 C13 C14 C12 0.3(4) . . . 5_676 ?
C14 C12 C13 C14 -0.3(4) 5_676 . . . ?
C16A N2A C15A O5 179.0(12) . . . . ?
C16B N2B C15B O5 178.4(15) . . . . ?
C17A N2A C15A O5 2.4(19) . . . . ?
C17B N2B C15B O5 1(3) . . . . ?
B1 C1 C2 C3 21.3(3) . . . . ?
B1 C1 C2 C6 -160.3(2) . . . . ?
B1 C1 B2 B3 141.51(18) . . . . ?
B1 C1 B2 B4 102.26(19) . . . 2_556 ?
B1 C1 B2 B5 39.73(16) . . . 2_556 ?
B1 C1 B3 B2 -37.10(19) . . . . ?
B1 C1 B3 B3 64.6(3) . . . 2_556 ?
B1 C1 B3 B4 1.8(3) . . . 2_556 ?
B1 C1 B3 B4 104.3(2) . . . . ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -66.8(2) . . . 2_556 ?
B1 C1 B4 B3 -106.1(2) . . . . ?
B1 C1 B4 B5 36.54(16) . . . . ?
B1 C1 B5 B1 -39.17(15) . . . 2_556 ?
B1 C1 B5 B2 -101.78(18) . . . 2_556 ?
B1 C1 B5 B4 -141.69(15) . . . . ?
B1 B1 B2 C1 97.0(2) 2_556 . . . ?
B1 B1 B2 B3 63.1(3) 2_556 . . . ?
B1 B1 B2 B4 0.0(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.6(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.58(14) 2_556 . . . ?
B1 B1 B5 B2 -37.22(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.49(13) 2_556 . . . ?
B1 B2 B3 C1 34.15(16) . . . . ?
B1 B2 B3 B3 -63.4(3) . . . 2_556 ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B4 -100.77(19) . . . 2_556 ?
B2 C1 C2 C3 -50.3(2) . . . . ?
B2 C1 C2 C6 128.1(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -142.45(17) . . . . ?
B2 C1 B1 B5 -39.51(17) . . . 2_556 ?
B2 C1 B3 B3 101.7(2) . . . 2_556 ?
B2 C1 B3 B4 141.43(17) . . . . ?
B2 C1 B3 B4 38.93(17) . . . 2_556 ?
B2 C1 B4 B2 65.2(2) . . . 2_556 ?
B2 C1 B4 B3 -37.53(17) . . . . ?
B2 C1 B4 B3 1.8(2) . . . 2_556 ?
B2 C1 B4 B5 105.13(17) . . . . ?
B2 C1 B5 B1 36.10(16) . . . . ?
B2 C1 B5 B1 -3.1(2) . . . 2_556 ?
B2 C1 B5 B2 -65.7(2) . . . 2_556 ?
B2 C1 B5 B4 -105.58(17) . . . . ?
B2 B1 B5 C1 -33.15(15) . . . . ?
B2 B1 B5 B1 101.43(17) . . . 2_556 ?
B2 B1 B5 B2 64.2(2) . . . 2_556 ?
B2 B1 B5 B4 0.94(19) . . . . ?
B2 B3 B4 C1 33.85(14) . . . . ?
B2 B3 B4 B2 -63.0(2) . . . 2_556 ?
B2 B3 B4 B3 -100.79(17) . . . 2_556 ?
B2 B3 B4 B5 0.61(19) . . . . ?
B2 B4 B5 C1 134.27(19) 2_556 . . . ?
B2 B4 B5 B1 100.28(18) 2_556 . . . ?
B2 B4 B5 B1 37.73(17) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.7(2) . . . . ?
B3 C1 C2 C6 55.7(3) . . . . ?
B3 C1 B1 B1 -65.2(3) . . . 2_556 ?
B3 C1 B1 B2 37.5(2) . . . . ?
B3 C1 B1 B5 -2.0(3) . . . 2_556 ?
B3 C1 B1 B5 -105.0(2) . . . . ?
B3 C1 B2 B1 -141.51(18) . . . . ?
B3 C1 B2 B4 -39.25(16) . . . 2_556 ?
B3 C1 B2 B5 -101.79(19) . . . 2_556 ?
B3 C1 B4 B2 102.69(19) . . . 2_556 ?
B3 C1 B4 B3 39.35(15) . . . 2_556 ?
B3 C1 B4 B5 142.66(15) . . . . ?
B3 C1 B5 B1 105.8(2) . . . . ?
B3 C1 B5 B1 66.7(2) . . . 2_556 ?
B3 C1 B5 B2 4.1(2) . . . 2_556 ?
B3 C1 B5 B4 -35.84(16) . . . . ?
B3 B3 B4 C1 134.64(14) 2_556 . . . ?
B3 B3 B4 B2 37.81(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 33.03(13) . . . . ?
B3 B4 B5 B1 -0.96(16) . . . . ?
B3 B4 B5 B1 -0.3(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 -38.06(17) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.24(18) . . . 2_556 ?
B4 C1 C2 C3 165.3(2) . . . . ?
B4 C1 C2 C6 -16.3(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.10(19) . . . . ?
B4 C1 B1 B5 -36.36(17) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B2 B1 -104.33(18) . . . . ?
B4 C1 B2 B3 37.18(17) . . . . ?
B4 C1 B2 B4 -2.1(2) . . . 2_556 ?
B4 C1 B2 B5 -64.6(2) . . . 2_556 ?
B4 C1 B3 B2 -141.43(17) . . . . ?
B4 C1 B3 B3 -39.77(19) . . . 2_556 ?
B4 C1 B3 B4 -102.49(17) . . . 2_556 ?
B4 C1 B5 B1 102.52(18) . . . 2_556 ?
B4 C1 B5 B1 141.69(15) . . . . ?
B4 C1 B5 B2 39.91(18) . . . 2_556 ?
B4 B2 B3 C1 134.93(18) 2_556 . . . ?
B4 B2 B3 B3 37.4(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.75(17) 2_556 . . . ?
B4 B3 B4 C1 96.42(18) 2_556 . . . ?
B4 B3 B4 B2 -0.4(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.2(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.18(19) 2_556 . . . ?
B5 C1 C2 C3 93.4(3) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 39.82(19) . . . 2_556 ?
B5 C1 B1 B2 142.45(17) . . . . ?
B5 C1 B1 B5 102.95(18) . . . 2_556 ?
B5 C1 B2 B1 -36.07(17) . . . . ?
B5 C1 B2 B3 105.44(18) . . . . ?
B5 C1 B2 B4 66.2(2) . . . 2_556 ?
B5 C1 B2 B5 3.7(2) . . . 2_556 ?
B5 C1 B3 B2 -105.80(19) . . . . ?
B5 C1 B3 B3 -4.1(3) . . . 2_556 ?
B5 C1 B3 B4 -66.9(2) . . . 2_556 ?
B5 C1 B3 B4 35.63(17) . . . . ?
B5 C1 B4 B2 -39.98(18) . . . 2_556 ?
B5 C1 B4 B3 -142.66(15) . . . . ?
B5 C1 B4 B3 -103.31(18) . . . 2_556 ?
B5 B1 B2 C1 33.29(15) . . . . ?
B5 B1 B2 C1 134.60(18) 2_556 . . . ?
B5 B1 B2 B3 100.75(19) 2_556 . . . ?
B5 B1 B2 B3 -0.6(2) . . . . ?
B5 B1 B2 B4 37.64(17) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B5 -101.31(17) . . . 2_556 ?
B5 B1 B5 C1 -96.45(18) 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 -62.35(19) 2_556 . . . ?
B5 B2 B3 C1 97.45(19) 2_556 . . . ?
B5 B2 B3 B3 -0.1(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.48(17) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.3(2) 2_556 . . . ?

_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 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_12_260_00
_database_code_depnum_ccdc_archive 'CCDC 2449398'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7459(5)
_cell_length_b                   13.3080(5)
_cell_length_c                   17.2328(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.512(3)
_cell_angle_gamma                90
_cell_volume                     4294.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    260.03(10)
_cell_measurement_theta_max      72.1960
_cell_measurement_theta_min      4.7170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41548
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_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            20037
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.335
_diffrn_reflns_theta_min         4.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.03(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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      -0.0173799000
_diffrn_orient_matrix_UB_12      -0.0790694000
_diffrn_orient_matrix_UB_13      -0.0633711000
_diffrn_orient_matrix_UB_21      0.0064252000
_diffrn_orient_matrix_UB_22      -0.0839065000
_diffrn_orient_matrix_UB_23      0.0614261000
_diffrn_orient_matrix_UB_31      -0.0801593000
_diffrn_orient_matrix_UB_32      0.0105968000
_diffrn_orient_matrix_UB_33      0.0146351000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3243
_reflns_number_total             4154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.086
_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)+(0.0803P)²+0.9360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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) 0.74961(2) 0.74604(2) 0.02341(13) Uani 1 1 d . . . . .
O1 O 0.44473(8) 0.64946(12) 0.83212(8) 0.0448(4) Uani 1 1 d . . . . .
O2 O 0.56393(7) 0.64147(12) 0.83526(8) 0.0412(3) Uani 1 1 d . . . . .
O3 O 0.44099(8) 0.85107(12) 0.66202(8) 0.0413(4) Uani 1 1 d . . . . .
O4 O 0.56021(8) 0.85754(12) 0.67127(8) 0.0439(4) Uani 1 1 d . . . . .
O5 O 0.24971(11) 1.00819(18) 0.41967(12) 0.0719(6) Uani 1 1 d . . . . .
N1 N 0.31195(10) 0.74906(10) 0.74544(11) 0.0299(4) Uani 1 1 d . . . . .
N2A N 0.2430(8) 0.9850(8) 0.5485(6) 0.069(3) Uani 0.563(6) 1 d D . P A 1
N2B N 0.2514(10) 1.0217(10) 0.5495(7) 0.076(4) Uani 0.437(6) 1 d D . P A 2
C1 C 0.08303(10) 0.74993(12) 0.74753(13) 0.0328(5) Uani 1 1 d . . . . .
C2 C 0.16320(12) 0.74976(12) 0.74595(14) 0.0330(5) Uani 1 1 d . . . . .
C3 C 0.20399(9) 0.81853(16) 0.78902(12) 0.0396(5) Uani 1 1 d . . . . .
H3 H 0.181841 0.866387 0.819060 0.048 Uiso 1 1 calc R U . . .
C4 C 0.27732(8) 0.81586(17) 0.78724(11) 0.0386(5) Uani 1 1 d . . . . .
H4 H 0.303745 0.862663 0.816447 0.046 Uiso 1 1 calc R U . . .
C5 C 0.27359(8) 0.68220(16) 0.70417(11) 0.0375(4) Uani 1 1 d . . . . .
H5 H 0.297393 0.635261 0.674817 0.045 Uiso 1 1 calc R U . . .
C6 C 0.19983(9) 0.67957(16) 0.70308(12) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.174890 0.631219 0.673893 0.046 Uiso 1 1 calc R U . . .
C7 C 0.50381(10) 0.62094(14) 0.86101(10) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.50219(9) 0.55833(14) 0.93292(10) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.43955(10) 0.54950(18) 0.97258(12) 0.0406(5) Uani 1 1 d . . . . .
H9 H 0.398551 0.582581 0.954054 0.049 Uiso 1 1 calc R U . . .
C10 C 0.43750(11) 0.49204(17) 1.03934(12) 0.0404(5) Uani 1 1 d . . . . .
H10 H 0.395365 0.487296 1.065650 0.048 Uiso 1 1 calc R U . . .
C11 C 0.50060(10) 0.87907(14) 0.63919(10) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.50034(9) 0.94186(14) 0.56739(10) 0.0306(4) Uani 1 1 d . . . . .
C13 C 0.56364(11) 0.96765(19) 0.53410(13) 0.0434(5) Uani 1 1 d . . . . .
H13 H 0.606886 0.946392 0.556996 0.052 Uiso 1 1 calc R U . . .
C14 C 0.56311(11) 1.02463(19) 0.46725(13) 0.0450(6) Uani 1 1 d . . . . .
H14 H 0.606049 1.040705 0.445197 0.054 Uiso 1 1 calc R U . . .
C15A C 0.2507(2) 1.0370(7) 0.4877(4) 0.0591(17) Uani 0.563(6) 1 d D . P A 1
H15A H 0.257982 1.105457 0.495470 0.071 Uiso 0.563(6) 1 calc R U P A 1
C15B C 0.2460(3) 0.9755(8) 0.4843(4) 0.0541(19) Uani 0.437(6) 1 d D . P A 2
H15B H 0.238133 0.906674 0.487491 0.065 Uiso 0.437(6) 1 calc R U P A 2
C16A C 0.2501(8) 1.0272(10) 0.6268(7) 0.108(4) Uani 0.563(6) 1 d D . P A 1
H16A H 0.208418 1.010806 0.654701 0.162 Uiso 0.563(6) 1 calc R U P A 1
H16B H 0.254810 1.098848 0.623580 0.162 Uiso 0.563(6) 1 calc R U P A 1
H16C H 0.291598 0.999483 0.653424 0.162 Uiso 0.563(6) 1 calc R U P A 1
C16B C 0.2390(11) 0.9751(13) 0.6248(9) 0.111(6) Uani 0.437(6) 1 d D . P A 2
H16D H 0.283997 0.962527 0.651877 0.166 Uiso 0.437(6) 1 calc R U P A 2
H16E H 0.213969 0.912772 0.616796 0.166 Uiso 0.437(6) 1 calc R U P A 2
H16F H 0.210967 1.019432 0.655130 0.166 Uiso 0.437(6) 1 calc R U P A 2
C17A C 0.2371(3) 0.8759(5) 0.5421(5) 0.110(3) Uani 0.563(6) 1 d D . P A 1
H17A H 0.258966 0.845228 0.587629 0.165 Uiso 0.563(6) 1 calc R U P A 1
H17B H 0.260773 0.853508 0.496991 0.165 Uiso 0.563(6) 1 calc R U P A 1
H17C H 0.187603 0.857263 0.537595 0.165 Uiso 0.563(6) 1 calc R U P A 1
C17B C 0.2598(4) 1.1315(7) 0.5486(6) 0.106(4) Uani 0.437(6) 1 d D . P A 2
H17D H 0.256114 1.155227 0.495963 0.160 Uiso 0.437(6) 1 calc R U P A 2
H17E H 0.305647 1.149233 0.571513 0.160 Uiso 0.437(6) 1 calc R U P A 2
H17F H 0.222949 1.161845 0.577751 0.160 Uiso 0.437(6) 1 calc R U P A 2
B1 B 0.04131(12) 0.8582(2) 0.7750(2) 0.0539(8) Uani 1 1 d . . . . .
H1 H 0.069054 0.928498 0.791020 0.065 Uiso 1 1 calc R U . . .
B2 B 0.04598(15) 0.7510(2) 0.83557(18) 0.0534(8) Uani 1 1 d . . . . .
H2 H 0.076938 0.751547 0.891289 0.064 Uiso 1 1 calc R U . . .
B3 B 0.04159(12) 0.6425(2) 0.7750(2) 0.0541(8) Uani 1 1 d . . . . .
H3A H 0.069421 0.572197 0.790841 0.065 Uiso 1 1 calc R U . . .
B4 B 0.03434(12) 0.6846(3) 0.67761(18) 0.0540(8) Uani 1 1 d . . . . .
H4A H 0.057481 0.642023 0.630130 0.065 Uiso 1 1 calc R U . . .
B5 B 0.03478(12) 0.8166(3) 0.67773(18) 0.0533(7) Uani 1 1 d . . . . .
H5A H 0.058438 0.859294 0.630628 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9362(5) 2_656 ?
Zn1 O1 2.0270(14) . ?
Zn1 O2 2.0349(14) 2_656 ?
Zn1 O3 2.0241(13) . ?
Zn1 O4 2.0413(14) 2_656 ?
Zn1 N1 2.0552(19) . ?
O1 C7 1.253(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.257(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.233(8) . ?
O5 C15B 1.200(9) . ?
N1 C4 1.331(2) . ?
N1 C5 1.330(2) . ?
N2A C15A 1.268(10) . ?
N2A C16A 1.461(10) . ?
N2A C17A 1.460(11) . ?
N2B C15B 1.281(12) . ?
N2B C16B 1.467(12) . ?
N2B C17B 1.470(13) . ?
C1 C2 1.504(3) . ?
C1 B1 1.716(3) . ?
C1 B2 1.696(4) . ?
C1 B3 1.704(3) . ?
C1 B4 1.716(3) . ?
C1 B5 1.719(3) . ?
C2 C3 1.387(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.495(2) . ?
C8 C9 1.389(3) . ?
C8 C10 1.382(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.493(2) . ?
C12 C13 1.384(3) . ?
C12 C14 1.381(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.379(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 1.739(5) 2_556 ?
B1 H1 1.1000 . ?
B1 B2 1.767(4) . ?
B1 B5 1.765(5) . ?
B1 B5 1.762(4) 2_556 ?
B2 H2 1.1000 . ?
B2 B3 1.782(4) . ?
B2 B4 1.752(4) 2_556 ?
B2 B5 1.754(4) 2_556 ?
B3 B3 1.747(5) 2_556 ?
B3 H3A 1.1000 . ?
B3 B4 1.764(4) 2_556 ?
B3 B4 1.768(5) . ?
B4 H4A 1.1000 . ?
B4 B5 1.756(5) . ?
B5 H5A 1.1000 . ?

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 77.55(4) . 2_656 ?
O1 Zn1 O2 90.47(7) . 2_656 ?
O1 Zn1 O4 85.87(8) . 2_656 ?
O1 Zn1 N1 100.55(6) . . ?
O2 Zn1 Zn1 82.46(4) 2_656 2_656 ?
O2 Zn1 O4 162.75(6) 2_656 2_656 ?
O2 Zn1 N1 99.06(6) 2_656 . ?
O3 Zn1 Zn1 79.78(4) . 2_656 ?
O3 Zn1 O1 157.33(7) . . ?
O3 Zn1 O2 86.89(7) . 2_656 ?
O3 Zn1 O4 90.02(7) . 2_656 ?
O3 Zn1 N1 102.10(6) . . ?
O4 Zn1 Zn1 80.29(4) 2_656 2_656 ?
O4 Zn1 N1 98.18(6) 2_656 . ?
N1 Zn1 Zn1 177.61(5) . 2_656 ?
C7 O1 Zn1 130.30(12) . . ?
C7 O2 Zn1 122.98(13) . 2_656 ?
C11 O3 Zn1 127.69(13) . . ?
C11 O4 Zn1 125.81(12) . 2_656 ?
C4 N1 Zn1 120.43(13) . . ?
C5 N1 Zn1 121.48(13) . . ?
C5 N1 C4 118.09(17) . . ?
C15A N2A C16A 123.0(11) . . ?
C15A N2A C17A 119.4(10) . . ?
C17A N2A C16A 117.0(8) . . ?
C15B N2B C16B 124.3(14) . . ?
C15B N2B C17B 118.2(12) . . ?
C16B N2B C17B 116.8(10) . . ?
C2 C1 B1 118.30(15) . . ?
C2 C1 B2 117.70(19) . . ?
C2 C1 B3 118.15(15) . . ?
C2 C1 B4 119.19(17) . . ?
C2 C1 B5 118.91(18) . . ?
B1 C1 B4 112.60(17) . . ?
B1 C1 B5 61.83(17) . . ?
B2 C1 B1 62.38(16) . . ?
B2 C1 B3 63.21(16) . . ?
B2 C1 B4 113.97(17) . . ?
B2 C1 B5 113.45(17) . . ?
B3 C1 B1 114.1(2) . . ?
B3 C1 B4 62.27(17) . . ?
B3 C1 B5 113.25(17) . . ?
B4 C1 B5 61.5(2) . . ?
C3 C2 C1 121.14(18) . . ?
C3 C2 C6 117.00(19) . . ?
C6 C2 C1 121.84(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.91(19) . . ?
C4 C3 H3 120.0 . . ?
N1 C4 C3 122.72(19) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.76(18) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.2 . . ?
C5 C6 C2 119.51(19) . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 125.70(17) . . ?
O1 C7 C8 116.64(16) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.23(17) . . ?
C10 C8 C7 120.75(16) 5_667 . ?
C10 C8 C9 119.02(18) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.72(19) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.26(18) 5_667 . ?
C8 C10 H10 119.9 5_667 . ?
C9 C10 H10 119.9 . . ?
O3 C11 O4 125.41(17) . . ?
O3 C11 C12 117.03(16) . . ?
O4 C11 C12 117.55(16) . . ?
C13 C12 C11 120.71(17) . . ?
C14 C12 C11 120.70(16) 5_676 . ?
C14 C12 C13 118.59(18) 5_676 . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.52(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C14 H14 119.6 5_676 . ?
C13 C14 C12 120.88(18) . 5_676 ?
C13 C14 H14 119.6 . . ?
O5 C15A N2A 128.2(10) . . ?
O5 C15A H15A 115.9 . . ?
N2A C15A H15A 115.9 . . ?
O5 C15B N2B 129.4(13) . . ?
O5 C15B H15B 115.3 . . ?
N2B C15B H15B 115.3 . . ?
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 105.65(18) . 2_556 ?
C1 B1 H1 124.6 . . ?
C1 B1 B2 58.27(15) . . ?
C1 B1 B5 59.19(15) . . ?
C1 B1 B5 104.6(2) . 2_556 ?
B1 B1 H1 121.7 2_556 . ?
B1 B1 B2 108.23(16) 2_556 . ?
B1 B1 B5 60.53(17) 2_556 2_556 ?
B1 B1 B5 60.4(2) 2_556 . ?
B2 B1 H1 121.9 . . ?
B5 B1 H1 121.1 . . ?
B5 B1 H1 122.3 2_556 . ?
B5 B1 B2 59.60(18) 2_556 . ?
B5 B1 B2 107.9(2) . . ?
B5 B1 B5 108.47(19) 2_556 . ?
C1 B2 B1 59.35(15) . . ?
C1 B2 H2 124.0 . . ?
C1 B2 B3 58.61(15) . . ?
C1 B2 B4 105.3(2) . 2_556 ?
C1 B2 B5 105.8(2) . 2_556 ?
B1 B2 H2 121.4 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 108.1(2) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.87(16) 2_556 . ?
B4 B2 B5 60.13(19) 2_556 2_556 ?
B5 B2 B1 60.06(16) 2_556 . ?
B5 B2 H2 122.0 2_556 . ?
B5 B2 B3 108.0(2) 2_556 . ?
C1 B3 B2 58.18(15) . . ?
C1 B3 B3 105.74(18) . 2_556 ?
C1 B3 H3A 124.4 . . ?
C1 B3 B4 104.4(2) . 2_556 ?
C1 B3 B4 59.19(15) . . ?
B2 B3 H3A 122.3 . . ?
B3 B3 B2 107.81(16) 2_556 . ?
B3 B3 H3A 121.7 2_556 . ?
B3 B3 B4 60.2(2) 2_556 . ?
B3 B3 B4 60.48(17) 2_556 2_556 ?
B4 B3 B2 107.4(2) . . ?
B4 B3 B2 59.22(18) 2_556 . ?
B4 B3 H3A 122.6 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.00(19) 2_556 . ?
C1 B4 B2 105.27(19) . 2_556 ?
C1 B4 B3 104.5(2) . 2_556 ?
C1 B4 B3 58.53(14) . . ?
C1 B4 H4A 124.6 . . ?
C1 B4 B5 59.36(14) . . ?
B2 B4 B3 60.91(15) 2_556 2_556 ?
B2 B4 B3 108.22(19) 2_556 . ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.99(15) 2_556 . ?
B3 B4 B3 59.30(19) 2_556 . ?
B3 B4 H4A 122.3 2_556 . ?
B3 B4 H4A 121.7 . . ?
B5 B4 B3 108.40(18) . . ?
B5 B4 B3 108.73(17) . 2_556 ?
B5 B4 H4A 120.9 . . ?
C1 B5 B1 58.98(14) . . ?
C1 B5 B1 104.50(19) . 2_556 ?
C1 B5 B2 105.02(19) . 2_556 ?
C1 B5 B4 59.15(14) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.10(19) 2_556 . ?
B1 B5 H5A 121.7 . . ?
B1 B5 H5A 122.6 2_556 . ?
B2 B5 B1 107.68(19) 2_556 . ?
B2 B5 B1 60.34(16) 2_556 2_556 ?
B2 B5 B4 59.88(15) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.35(19) . . ?
B4 B5 B1 108.10(16) . 2_556 ?
B4 B5 H5A 121.2 . . ?

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 170.24(13) . . . . ?
Zn1 O2 C7 O1 13.2(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.88(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.1(3) . . . . ?
Zn1 O3 C11 C12 169.97(13) . . . . ?
Zn1 O4 C11 O3 13.6(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.52(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.82(16) . . . . ?
Zn1 N1 C5 C6 179.53(16) . . . . ?
O1 C7 C8 C9 -11.8(3) . . . . ?
O1 C7 C8 C10 167.79(19) . . . 5_667 ?
O2 C7 C8 C9 167.4(2) . . . . ?
O2 C7 C8 C10 -13.0(3) . . . 5_667 ?
O3 C11 C12 C13 -173.7(2) . . . . ?
O3 C11 C12 C14 6.3(3) . . . 5_676 ?
O4 C11 C12 C13 5.5(3) . . . . ?
O4 C11 C12 C14 -174.6(2) . . . 5_676 ?
N1 C5 C6 C2 0.7(3) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C6 C5 -179.4(2) . . . . ?
C1 B1 B2 B3 -34.07(17) . . . . ?
C1 B1 B2 B4 -97.4(2) . . . 2_556 ?
C1 B1 B2 B5 -134.95(19) . . . 2_556 ?
C1 B1 B5 B1 134.46(15) . . . 2_556 ?
C1 B1 B5 B2 97.2(2) . . . 2_556 ?
C1 B1 B5 B4 33.92(13) . . . . ?
C1 B2 B3 B3 -97.8(3) . . . 2_556 ?
C1 B2 B3 B4 -135.29(19) . . . 2_556 ?
C1 B2 B3 B4 -34.31(16) . . . . ?
C1 B3 B4 B2 -97.1(2) . . . 2_556 ?
C1 B3 B4 B3 -134.85(16) . . . 2_556 ?
C1 B3 B4 B5 -33.55(13) . . . . ?
C1 B4 B5 B1 -96.4(2) . . . 2_556 ?
C1 B4 B5 B1 -33.85(14) . . . . ?
C1 B4 B5 B2 -134.1(2) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -108.3(2) . . . . ?
C2 C1 B1 B5 -147.4(2) . . . 2_556 ?
C2 C1 B1 B5 109.5(2) . . . . ?
C2 C1 B2 B1 109.25(18) . . . . ?
C2 C1 B2 B3 -109.38(18) . . . . ?
C2 C1 B2 B4 -148.49(17) . . . 2_556 ?
C2 C1 B2 B5 148.85(17) . . . 2_556 ?
C2 C1 B3 B2 108.7(2) . . . . ?
C2 C1 B3 B3 -149.8(2) . . . 2_556 ?
C2 C1 B3 B4 -110.1(2) . . . . ?
C2 C1 B3 B4 147.3(2) . . . 2_556 ?
C2 C1 B4 B2 -149.23(19) . . . 2_556 ?
C2 C1 B4 B3 147.51(19) . . . 2_556 ?
C2 C1 B4 B3 108.5(2) . . . . ?
C2 C1 B4 B5 -109.1(2) . . . . ?
C2 C1 B5 B1 -147.82(18) . . . 2_556 ?
C2 C1 B5 B1 -108.58(19) . . . . ?
C2 C1 B5 B2 149.56(19) . . . 2_556 ?
C2 C1 B5 B4 109.5(2) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.0(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 0.7(3) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C8 C9 C10 C8 -0.7(4) . . . 5_667 ?
C10 C8 C9 C10 0.6(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 0.8(4) . . . 5_676 ?
C14 C12 C13 C14 -0.8(4) 5_676 . . . ?
C16A N2A C15A O5 175.7(11) . . . . ?
C16B N2B C15B O5 173.7(14) . . . . ?
C17A N2A C15A O5 4.9(17) . . . . ?
C17B N2B C15B O5 4(2) . . . . ?
B1 C1 C2 C3 21.8(3) . . . . ?
B1 C1 C2 C6 -159.8(2) . . . . ?
B1 C1 B2 B3 141.4(2) . . . . ?
B1 C1 B2 B4 102.3(2) . . . 2_556 ?
B1 C1 B2 B5 39.60(17) . . . 2_556 ?
B1 C1 B3 B2 -37.3(2) . . . . ?
B1 C1 B3 B3 64.2(3) . . . 2_556 ?
B1 C1 B3 B4 1.3(3) . . . 2_556 ?
B1 C1 B3 B4 103.9(2) . . . . ?
B1 C1 B4 B2 -4.1(3) . . . 2_556 ?
B1 C1 B4 B3 -67.3(3) . . . 2_556 ?
B1 C1 B4 B3 -106.4(2) . . . . ?
B1 C1 B4 B5 36.09(17) . . . . ?
B1 C1 B5 B1 -39.24(16) . . . 2_556 ?
B1 C1 B5 B2 -101.9(2) . . . 2_556 ?
B1 C1 B5 B4 -141.91(16) . . . . ?
B1 B1 B2 C1 97.5(3) 2_556 . . . ?
B1 B1 B2 B3 63.4(3) 2_556 . . . ?
B1 B1 B2 B4 0.1(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.5(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.46(15) 2_556 . . . ?
B1 B1 B5 B2 -37.24(15) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.54(14) 2_556 . . . ?
B1 B2 B3 C1 34.38(17) . . . . ?
B1 B2 B3 B3 -63.4(3) . . . 2_556 ?
B1 B2 B3 B4 0.1(2) . . . . ?
B1 B2 B3 B4 -100.9(2) . . . 2_556 ?
B2 C1 C2 C3 -50.0(3) . . . . ?
B2 C1 C2 C6 128.3(2) . . . . ?
B2 C1 B1 B1 -102.0(2) . . . 2_556 ?
B2 C1 B1 B5 -142.16(18) . . . . ?
B2 C1 B1 B5 -39.11(19) . . . 2_556 ?
B2 C1 B3 B3 101.5(2) . . . 2_556 ?
B2 C1 B3 B4 38.62(19) . . . 2_556 ?
B2 C1 B3 B4 141.22(18) . . . . ?
B2 C1 B4 B2 64.6(2) . . . 2_556 ?
B2 C1 B4 B3 -37.73(18) . . . . ?
B2 C1 B4 B3 1.3(3) . . . 2_556 ?
B2 C1 B4 B5 104.72(18) . . . . ?
B2 C1 B5 B1 36.34(18) . . . . ?
B2 C1 B5 B1 -2.9(3) . . . 2_556 ?
B2 C1 B5 B2 -65.5(2) . . . 2_556 ?
B2 C1 B5 B4 -105.57(18) . . . . ?
B2 B1 B5 C1 -33.25(16) . . . . ?
B2 B1 B5 B1 101.21(19) . . . 2_556 ?
B2 B1 B5 B2 64.0(3) . . . 2_556 ?
B2 B1 B5 B4 0.7(2) . . . . ?
B2 B3 B4 C1 33.90(16) . . . . ?
B2 B3 B4 B2 -63.2(2) . . . 2_556 ?
B2 B3 B4 B3 -100.95(19) . . . 2_556 ?
B2 B3 B4 B5 0.4(2) . . . . ?
B2 B4 B5 C1 134.1(2) 2_556 . . . ?
B2 B4 B5 B1 37.67(19) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.2(2) 2_556 . . . ?
B3 C1 C2 C3 -122.8(2) . . . . ?
B3 C1 C2 C6 55.6(3) . . . . ?
B3 C1 B1 B1 -64.4(3) . . . 2_556 ?
B3 C1 B1 B2 37.6(2) . . . . ?
B3 C1 B1 B5 -104.5(2) . . . . ?
B3 C1 B1 B5 -1.5(3) . . . 2_556 ?
B3 C1 B2 B1 -141.4(2) . . . . ?
B3 C1 B2 B4 -39.10(17) . . . 2_556 ?
B3 C1 B2 B5 -101.8(2) . . . 2_556 ?
B3 C1 B4 B2 102.3(2) . . . 2_556 ?
B3 C1 B4 B3 39.03(17) . . . 2_556 ?
B3 C1 B4 B5 142.45(16) . . . . ?
B3 C1 B5 B1 66.7(3) . . . 2_556 ?
B3 C1 B5 B1 106.0(2) . . . . ?
B3 C1 B5 B2 4.1(3) . . . 2_556 ?
B3 C1 B5 B4 -35.96(17) . . . . ?
B3 B3 B4 C1 134.85(16) 2_556 . . . ?
B3 B3 B4 B2 37.75(15) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.30(14) 2_556 . . . ?
B3 B4 B5 C1 96.1(2) 2_556 . . . ?
B3 B4 B5 C1 33.22(14) . . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.2(2) . . . 2_556 ?
B3 B4 B5 B1 -0.63(17) . . . . ?
B3 B4 B5 B1 62.3(2) 2_556 . . . ?
B3 B4 B5 B2 -100.9(2) . . . 2_556 ?
B3 B4 B5 B2 -37.94(19) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.0(2) . . . . ?
B4 C1 C2 C6 -16.6(3) . . . . ?
B4 C1 B1 B1 4.1(3) . . . 2_556 ?
B4 C1 B1 B2 106.2(2) . . . . ?
B4 C1 B1 B5 -35.96(19) . . . . ?
B4 C1 B1 B5 67.1(3) . . . 2_556 ?
B4 C1 B2 B1 -104.0(2) . . . . ?
B4 C1 B2 B3 37.35(18) . . . . ?
B4 C1 B2 B4 -1.8(2) . . . 2_556 ?
B4 C1 B2 B5 -64.4(2) . . . 2_556 ?
B4 C1 B3 B2 -141.22(18) . . . . ?
B4 C1 B3 B3 -39.7(2) . . . 2_556 ?
B4 C1 B3 B4 -102.60(19) . . . 2_556 ?
B4 C1 B5 B1 102.7(2) . . . 2_556 ?
B4 C1 B5 B1 141.91(16) . . . . ?
B4 C1 B5 B2 40.0(2) . . . 2_556 ?
B4 B2 B3 C1 135.29(19) 2_556 . . . ?
B4 B2 B3 B3 37.5(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.97(18) 2_556 . . . ?
B4 B3 B4 C1 96.4(2) 2_556 . . . ?
B4 B3 B4 B2 -0.7(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.5(3) 2_556 . . 2_556 ?
B4 B3 B4 B5 62.8(2) 2_556 . . . ?
B5 C1 C2 C3 93.4(3) . . . . ?
B5 C1 C2 C6 -88.2(3) . . . . ?
B5 C1 B1 B1 40.1(2) . . . 2_556 ?
B5 C1 B1 B2 142.16(18) . . . . ?
B5 C1 B1 B5 103.05(19) . . . 2_556 ?
B5 C1 B2 B1 -36.12(18) . . . . ?
B5 C1 B2 B3 105.24(19) . . . . ?
B5 C1 B2 B4 66.1(2) . . . 2_556 ?
B5 C1 B2 B5 3.5(2) . . . 2_556 ?
B5 C1 B3 B2 -105.6(2) . . . . ?
B5 C1 B3 B3 -4.1(3) . . . 2_556 ?
B5 C1 B3 B4 -66.9(3) . . . 2_556 ?
B5 C1 B3 B4 35.66(19) . . . . ?
B5 C1 B4 B2 -40.2(2) . . . 2_556 ?
B5 C1 B4 B3 -103.4(2) . . . 2_556 ?
B5 C1 B4 B3 -142.45(16) . . . . ?
B5 B1 B2 C1 33.62(16) . . . . ?
B5 B1 B2 C1 134.95(19) 2_556 . . . ?
B5 B1 B2 B3 100.9(2) 2_556 . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B4 -63.7(2) . . . 2_556 ?
B5 B1 B2 B4 37.57(19) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.32(18) . . . 2_556 ?
B5 B1 B5 C1 -96.3(2) 2_556 . . . ?
B5 B1 B5 B1 38.1(3) 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 97.9(2) 2_556 . . . ?
B5 B2 B3 B3 0.0(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.42(19) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.6(2) 2_556 . . . ?

_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 2.025
_oxdiff_exptl_absorpt_empirical_full_min 0.547
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_13_270_00
_database_code_depnum_ccdc_archive 'CCDC 2449399'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7558(4)
_cell_length_b                   13.3230(4)
_cell_length_c                   17.2355(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.421(2)
_cell_angle_gamma                90
_cell_volume                     4303.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    270.01(10)
_cell_measurement_theta_max      71.9580
_cell_measurement_theta_min      4.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3091
_reflns_number_total             4050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.072
_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
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_18_320_00
_database_code_depnum_ccdc_archive 'CCDC 2449404'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7580(4)
_cell_length_b                   13.3886(4)
_cell_length_c                   17.1946(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.757(2)
_cell_angle_gamma                90
_cell_volume                     4316.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    320.01(10)
_cell_measurement_theta_max      72.1250
_cell_measurement_theta_min      4.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67656
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20095
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.363
_diffrn_reflns_theta_min         4.057
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      320.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_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      -0.0197577000
_diffrn_orient_matrix_UB_12      -0.0825181000
_diffrn_orient_matrix_UB_13      -0.0592910000
_diffrn_orient_matrix_UB_21      0.0046652000
_diffrn_orient_matrix_UB_22      -0.0784890000
_diffrn_orient_matrix_UB_23      0.0654961000
_diffrn_orient_matrix_UB_31      -0.0796220000
_diffrn_orient_matrix_UB_32      0.0156709000
_diffrn_orient_matrix_UB_33      0.0156437000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3116
_reflns_number_total             4165
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.040
_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)+(0.0704P)²+1.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42171(2) 0.74975(2) 0.74729(2) 0.02973(12) Uani 1 1 d . . . . .
O1 O 0.44398(7) 0.64971(12) 0.83305(8) 0.0541(4) Uani 1 1 d . . . . .
O2 O 0.56295(7) 0.64231(11) 0.83438(8) 0.0508(4) Uani 1 1 d . . . . .
O3 O 0.44143(7) 0.85099(11) 0.66308(8) 0.0514(4) Uani 1 1 d . . . . .
O4 O 0.56051(7) 0.85698(11) 0.67006(8) 0.0526(4) Uani 1 1 d . . . . .
O5 O 0.24973(12) 1.00496(19) 0.41942(13) 0.0917(6) Uani 1 1 d . . . . .
N1 N 0.31216(9) 0.74944(10) 0.74679(10) 0.0372(4) Uani 1 1 d . . . . .
N2A N 0.2453(9) 0.9813(7) 0.5490(5) 0.087(2) Uani 0.550(6) 1 d D . P A 1
N2B N 0.2513(11) 1.0225(9) 0.5486(6) 0.090(3) Uani 0.450(6) 1 d D . P A 2
C1 C 0.08292(9) 0.75015(12) 0.74822(12) 0.0399(5) Uani 1 1 d . . . . .
C2 C 0.16351(11) 0.75001(12) 0.74709(13) 0.0402(5) Uani 1 1 d . . . . .
C3 C 0.20348(9) 0.81817(16) 0.79047(12) 0.0509(5) Uani 1 1 d . . . . .
H3 H 0.180947 0.865606 0.820650 0.061 Uiso 1 1 calc R U . . .
C4 C 0.27672(9) 0.81534(16) 0.78866(12) 0.0483(5) Uani 1 1 d . . . . .
H4 H 0.302689 0.861734 0.818144 0.058 Uiso 1 1 calc R U . . .
C5 C 0.27422(8) 0.68334(16) 0.70554(12) 0.0476(5) Uani 1 1 d . . . . .
H5 H 0.298341 0.636521 0.676275 0.057 Uiso 1 1 calc R U . . .
C6 C 0.20075(9) 0.68087(16) 0.70406(12) 0.0497(5) Uani 1 1 d . . . . .
H6 H 0.176281 0.633136 0.674399 0.060 Uiso 1 1 calc R U . . .
C7 C 0.50301(10) 0.62125(14) 0.86104(10) 0.0401(4) Uani 1 1 d . . . . .
C8 C 0.50169(9) 0.55837(14) 0.93296(10) 0.0380(4) Uani 1 1 d . . . . .
C9 C 0.43912(10) 0.54543(19) 0.97189(12) 0.0545(6) Uani 1 1 d . . . . .
H9 H 0.397557 0.576032 0.953081 0.065 Uiso 1 1 calc R U . . .
C10 C 0.43729(10) 0.48756(17) 1.03854(12) 0.0514(5) Uani 1 1 d . . . . .
H10 H 0.394682 0.479701 1.064131 0.062 Uiso 1 1 calc R U . . .
C11 C 0.50100(10) 0.87858(14) 0.63911(10) 0.0394(4) Uani 1 1 d . . . . .
C12 C 0.50055(9) 0.94167(14) 0.56732(10) 0.0386(4) Uani 1 1 d . . . . .
C13 C 0.56359(11) 0.97255(19) 0.53570(13) 0.0567(6) Uani 1 1 d . . . . .
H13 H 0.606886 0.954688 0.559583 0.068 Uiso 1 1 calc R U . . .
C14 C 0.56286(11) 1.02991(19) 0.46871(13) 0.0570(6) Uani 1 1 d . . . . .
H14 H 0.605765 1.049538 0.447726 0.068 Uiso 1 1 calc R U . . .
C15A C 0.2508(3) 1.0341(7) 0.4871(4) 0.0746(17) Uani 0.550(6) 1 d D . P A 1
H15A H 0.256151 1.102491 0.494412 0.090 Uiso 0.550(6) 1 calc R U P A 1
C15B C 0.2468(4) 0.9716(8) 0.4853(5) 0.0719(19) Uani 0.450(6) 1 d D . P A 2
H15B H 0.240691 0.902940 0.490116 0.086 Uiso 0.450(6) 1 calc R U P A 2
C16A C 0.2540(9) 1.0198(16) 0.6280(7) 0.149(6) Uani 0.550(6) 1 d D . P A 1
H16A H 0.212546 1.003576 0.656865 0.224 Uiso 0.550(6) 1 calc R U P A 1
H16B H 0.259768 1.090996 0.626390 0.224 Uiso 0.550(6) 1 calc R U P A 1
H16C H 0.295369 0.990123 0.652804 0.224 Uiso 0.550(6) 1 calc R U P A 1
C16B C 0.2377(12) 0.978(2) 0.6247(9) 0.160(9) Uani 0.450(6) 1 d D . P A 2
H16D H 0.275482 0.996438 0.660978 0.241 Uiso 0.450(6) 1 calc R U P A 2
H16E H 0.235556 0.907026 0.620020 0.241 Uiso 0.450(6) 1 calc R U P A 2
H16F H 0.193163 1.002933 0.643070 0.241 Uiso 0.450(6) 1 calc R U P A 2
C17A C 0.2382(4) 0.8747(6) 0.5418(5) 0.132(3) Uani 0.550(6) 1 d D . P A 1
H17A H 0.273648 0.842537 0.574548 0.198 Uiso 0.550(6) 1 calc R U P A 1
H17B H 0.244582 0.855473 0.488685 0.198 Uiso 0.550(6) 1 calc R U P A 1
H17C H 0.191557 0.854891 0.557404 0.198 Uiso 0.550(6) 1 calc R U P A 1
C17B C 0.2599(4) 1.1298(7) 0.5458(7) 0.131(4) Uani 0.450(6) 1 d D . P A 2
H17D H 0.256449 1.151845 0.492700 0.197 Uiso 0.450(6) 1 calc R U P A 2
H17E H 0.305695 1.147666 0.567956 0.197 Uiso 0.450(6) 1 calc R U P A 2
H17F H 0.223103 1.160993 0.574888 0.197 Uiso 0.450(6) 1 calc R U P A 2
B1A B 0.0410(2) 0.8578(3) 0.7756(4) 0.0536(14) Uani 0.736(11) 1 d . . P B 3
H1A H 0.068541 0.927700 0.791841 0.064 Uiso 0.736(11) 1 calc R U P B 3
B1B B 0.0393(6) 0.8128(15) 0.8189(10) 0.062(4) Uani 0.264(11) 1 d . . P B 4
H1B H 0.066289 0.856062 0.865500 0.075 Uiso 0.264(11) 1 calc R U P B 4
B2A B 0.0447(2) 0.7521(5) 0.8363(2) 0.0541(14) Uani 0.736(11) 1 d . . P B 3
H2A H 0.074676 0.753296 0.892280 0.065 Uiso 0.736(11) 1 calc R U P B 3
B2B B 0.0405(6) 0.6841(15) 0.8205(10) 0.064(4) Uani 0.264(11) 1 d . . P B 4
H2B H 0.068519 0.642852 0.867519 0.077 Uiso 0.264(11) 1 calc R U P B 4
B3A B 0.0417(2) 0.6444(3) 0.7759(4) 0.0541(14) Uani 0.736(11) 1 d . . P B 3
H3A H 0.069551 0.575033 0.792551 0.065 Uiso 0.736(11) 1 calc R U P B 3
B3B B 0.0393(5) 0.6412(10) 0.7246(14) 0.060(4) Uani 0.264(11) 1 d . . P B 4
H3B H 0.065868 0.570908 0.709309 0.073 Uiso 0.264(11) 1 calc R U P B 4
B4A B 0.0355(2) 0.6854(5) 0.6780(3) 0.0546(14) Uani 0.736(11) 1 d . . P B 3
H4A H 0.059462 0.642491 0.630972 0.066 Uiso 0.736(11) 1 calc R U P B 3
B4B B 0.0383(6) 0.7464(15) 0.6639(8) 0.062(5) Uani 0.264(11) 1 d . . P B 4
H4B H 0.063639 0.744472 0.607040 0.074 Uiso 0.264(11) 1 calc R U P B 4
B5A B 0.0358(2) 0.8163(5) 0.6772(3) 0.0553(14) Uani 0.736(11) 1 d . . P B 3
H5A H 0.060214 0.858325 0.629942 0.066 Uiso 0.736(11) 1 calc R U P B 3
B5B B 0.0393(5) 0.8526(11) 0.7241(14) 0.062(5) Uani 0.264(11) 1 d . . P B 4
H5B H 0.066056 0.922256 0.707489 0.075 Uiso 0.264(11) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9360(4) 2_656 ?
Zn1 O1 2.0261(13) . ?
Zn1 O2 2.0368(13) 2_656 ?
Zn1 O3 2.0258(13) . ?
Zn1 O4 2.0403(13) 2_656 ?
Zn1 N1 2.0546(17) . ?
O1 C7 1.253(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.255(2) . ?
O5 C15A 1.226(8) . ?
O5 C15B 1.221(10) . ?
N1 C4 1.330(2) . ?
N1 C5 1.327(2) . ?
N2A C15A 1.284(9) . ?
N2A C16A 1.457(11) . ?
N2A C17A 1.439(10) . ?
N2B C15B 1.285(11) . ?
N2B C16B 1.465(13) . ?
N2B C17B 1.447(11) . ?
C1 C2 1.512(3) . ?
C1 B1A 1.715(4) . ?
C1 B1B 1.706(12) . ?
C1 B2A 1.695(5) . ?
C1 B2B 1.738(12) . ?
C1 B3A 1.689(4) . ?
C1 B3B 1.715(12) . ?
C1 B4A 1.713(4) . ?
C1 B4B 1.654(13) . ?
C1 B5A 1.729(5) . ?
C1 B5B 1.644(12) . ?
C2 C3 1.384(3) . ?
C2 C6 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(2) . ?
C8 C9 1.380(3) . ?
C8 C10 1.376(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.496(2) . ?
C12 C13 1.380(3) . ?
C12 C14 1.378(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.384(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 . ?
B1A B1A 1.751(10) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.758(7) . ?
B1A B5A 1.781(7) . ?
B1A B5A 1.765(8) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.72(3) . ?
B1B B4B 1.74(2) 2_556 ?
B1B B5B 1.72(2) . ?
B1B B5B 1.71(3) 2_556 ?
B2A H2A 1.1000 . ?
B2A B3A 1.777(7) . ?
B2A B4A 1.760(8) 2_556 ?
B2A B5A 1.747(7) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.76(3) 2_556 ?
B2B B3B 1.74(2) . ?
B2B B4B 1.72(2) 2_556 ?
B3A B3A 1.775(10) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.759(8) 2_556 ?
B3A B4A 1.771(7) . ?
B3B B3B 1.74(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.75(2) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.752(8) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.76(2) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.75(3) 2_556 ?
B5B H5B 1.1000 . ?

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 78.06(4) . 2_656 ?
O1 Zn1 O2 90.26(6) . 2_656 ?
O1 Zn1 O4 86.14(7) . 2_656 ?
O1 Zn1 N1 100.70(6) . . ?
O2 Zn1 Zn1 81.92(4) 2_656 2_656 ?
O2 Zn1 O4 162.47(6) 2_656 2_656 ?
O2 Zn1 N1 99.10(6) 2_656 . ?
O3 Zn1 Zn1 79.53(4) . 2_656 ?
O3 Zn1 O1 157.58(6) . . ?
O3 Zn1 O2 86.96(7) . 2_656 ?
O3 Zn1 O4 89.85(6) . 2_656 ?
O3 Zn1 N1 101.70(6) . . ?
O4 Zn1 Zn1 80.55(4) 2_656 2_656 ?
O4 Zn1 N1 98.43(6) 2_656 . ?
N1 Zn1 Zn1 178.42(5) . 2_656 ?
C7 O1 Zn1 129.84(12) . . ?
C7 O2 Zn1 123.77(12) . 2_656 ?
C11 O3 Zn1 127.87(12) . . ?
C11 O4 Zn1 125.56(12) . 2_656 ?
C4 N1 Zn1 120.86(12) . . ?
C5 N1 Zn1 121.56(12) . . ?
C5 N1 C4 117.58(16) . . ?
C15A N2A C16A 124.7(12) . . ?
C15A N2A C17A 118.9(10) . . ?
C17A N2A C16A 116.0(10) . . ?
C15B N2B C16B 122.3(15) . . ?
C15B N2B C17B 120.2(12) . . ?
C17B N2B C16B 116.9(13) . . ?
C2 C1 B1A 118.11(18) . . ?
C2 C1 B1B 120.7(4) . . ?
C2 C1 B2A 117.5(2) . . ?
C2 C1 B2B 119.2(4) . . ?
C2 C1 B3A 118.00(18) . . ?
C2 C1 B3B 117.7(4) . . ?
C2 C1 B4A 119.2(2) . . ?
C2 C1 B4B 117.9(4) . . ?
C2 C1 B5A 118.8(2) . . ?
C2 C1 B5B 119.2(4) . . ?
B1A C1 B5A 62.3(2) . . ?
B1B C1 B2B 60.0(9) . . ?
B1B C1 B3B 110.5(7) . . ?
B2A C1 B1A 62.1(3) . . ?
B2A C1 B4A 114.4(2) . . ?
B2A C1 B5A 113.7(2) . . ?
B3A C1 B1A 114.2(3) . . ?
B3A C1 B2A 63.3(3) . . ?
B3A C1 B4A 62.7(2) . . ?
B3A C1 B5A 113.6(2) . . ?
B3B C1 B2B 60.7(8) . . ?
B4A C1 B1A 112.7(2) . . ?
B4A C1 B5A 61.2(3) . . ?
B4B C1 B1B 113.5(6) . . ?
B4B C1 B2B 112.4(7) . . ?
B4B C1 B3B 62.7(8) . . ?
B5B C1 B1B 61.6(8) . . ?
B5B C1 B2B 111.7(7) . . ?
B5B C1 B3B 114.9(9) . . ?
B5B C1 B4B 64.5(8) . . ?
C3 C2 C1 121.15(17) . . ?
C3 C2 C6 117.00(18) . . ?
C6 C2 C1 121.84(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.63(19) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.14(18) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.05(18) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.2 . . ?
C5 C6 C2 119.59(18) . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 125.48(17) . . ?
O1 C7 C8 116.84(16) . . ?
O2 C7 C8 117.67(16) . . ?
C9 C8 C7 120.49(16) . . ?
C10 C8 C7 120.71(16) 5_667 . ?
C10 C8 C9 118.80(17) 5_667 . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.00(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C10 C9 120.21(18) 5_667 . ?
C8 C10 H10 119.9 5_667 . ?
C9 C10 H10 119.9 . . ?
O3 C11 C12 116.96(16) . . ?
O4 C11 O3 125.49(17) . . ?
O4 C11 C12 117.55(16) . . ?
C13 C12 C11 120.73(16) . . ?
C14 C12 C11 120.68(16) 5_676 . ?
C14 C12 C13 118.59(18) 5_676 . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.48(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 120.93(18) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.8(11) . . ?
O5 C15A H15A 116.1 . . ?
N2A C15A H15A 116.1 . . ?
O5 C15B N2B 126.0(12) . . ?
O5 C15B H15B 117.0 . . ?
N2B C15B H15B 117.0 . . ?
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 B1A B1A 105.4(4) . 2_556 ?
C1 B1A H1A 124.7 . . ?
C1 B1A B2A 58.4(2) . . ?
C1 B1A B5A 59.2(2) . . ?
C1 B1A B5A 104.4(4) . 2_556 ?
B1A B1A H1A 121.7 2_556 . ?
B1A B1A B2A 108.5(3) 2_556 . ?
B1A B1A B5A 60.0(5) 2_556 . ?
B2A B1A H1A 121.7 . . ?
B2A B1A B5A 108.2(3) . . ?
B5A B1A H1A 121.2 . . ?
B5A B1A H1A 122.3 2_556 . ?
B5A B1A B5A 108.4(3) 2_556 . ?
C1 B1B H1B 123.9 . . ?
C1 B1B B2B 60.9(7) . . ?
C1 B1B B4B 107.0(11) . 2_556 ?
C1 B1B B5B 105.7(12) . 2_556 ?
C1 B1B B5B 57.4(6) . . ?
B2B B1B H1B 120.7 . . ?
B4B B1B H1B 120.9 2_556 . ?
B5B B1B H1B 121.4 2_556 . ?
B5B B1B H1B 121.0 . . ?
B5B B1B B2B 109.2(9) 2_556 . ?
B5B B1B B2B 109.0(10) . . ?
B5B B1B B5B 61.2(13) 2_556 . ?
C1 B2A B1A 59.5(2) . . ?
C1 B2A H2A 124.3 . . ?
C1 B2A B3A 58.1(2) . . ?
C1 B2A B4A 104.5(4) . 2_556 ?
C1 B2A B5A 106.0(4) . 2_556 ?
B1A B2A H2A 121.2 . . ?
B1A B2A B3A 107.9(3) . . ?
B3A B2A H2A 122.0 . . ?
B4A B2A H2A 122.8 2_556 . ?
B4A B2A B3A 59.6(4) 2_556 . ?
B5A B2A B1A 60.5(4) 2_556 . ?
B5A B2A H2A 121.7 2_556 . ?
B5A B2A B3A 108.0(3) 2_556 . ?
C1 B2B H2B 124.2 . . ?
C1 B2B B3B 104.7(11) . 2_556 ?
C1 B2B B3B 59.0(6) . . ?
B1B B2B C1 59.1(7) . . ?
B1B B2B H2B 121.3 . . ?
B1B B2B B3B 108.3(10) . . ?
B3B B2B H2B 121.4 . . ?
B3B B2B H2B 122.7 2_556 . ?
B4B B2B C1 106.2(10) 2_556 . ?
B4B B2B H2B 121.3 2_556 . ?
B4B B2B B3B 108.7(9) 2_556 . ?
C1 B3A B2A 58.5(2) . . ?
C1 B3A B3A 105.2(3) . 2_556 ?
C1 B3A H3A 124.3 . . ?
C1 B3A B4A 59.3(2) . . ?
C1 B3A B4A 104.8(4) . 2_556 ?
B2A B3A H3A 121.8 . . ?
B3A B3A B2A 107.8(3) 2_556 . ?
B3A B3A H3A 122.3 2_556 . ?
B4A B3A B2A 107.7(3) . . ?
B4A B3A B2A 59.7(4) 2_556 . ?
B4A B3A H3A 122.5 2_556 . ?
B4A B3A H3A 121.7 . . ?
B4A B3A B4A 107.5(3) 2_556 . ?
C1 B3B B2B 102.7(11) . 2_556 ?
C1 B3B B2B 60.3(6) . . ?
C1 B3B B3B 106.7(10) . 2_556 ?
C1 B3B H3B 124.6 . . ?
C1 B3B B4B 56.9(7) . . ?
B2B B3B H3B 123.9 2_556 . ?
B2B B3B H3B 121.0 . . ?
B2B B3B B4B 107.3(9) . . ?
B3B B3B B2B 60.8(15) 2_556 . ?
B3B B3B H3B 121.2 2_556 . ?
B3B B3B B4B 107.7(9) 2_556 . ?
B4B B3B H3B 122.8 . . ?
C1 B4A B2A 105.4(3) . 2_556 ?
C1 B4A B3A 104.9(4) . 2_556 ?
C1 B4A B3A 58.0(2) . . ?
C1 B4A H4A 124.6 . . ?
C1 B4A B5A 59.8(2) . . ?
B2A B4A B3A 108.7(3) 2_556 . ?
B2A B4A H4A 122.0 2_556 . ?
B3A B4A B3A 60.4(4) 2_556 . ?
B3A B4A H4A 121.4 . . ?
B3A B4A H4A 121.9 2_556 . ?
B5A B4A B3A 108.5(3) . . ?
B5A B4A H4A 121.0 . . ?
C1 B4B B1B 103.8(11) . 2_556 ?
C1 B4B B2B 106.9(11) . 2_556 ?
C1 B4B B3B 60.4(6) . . ?
C1 B4B H4B 123.9 . . ?
C1 B4B B5B 57.5(6) . . ?
B1B B4B B3B 107.6(9) 2_556 . ?
B1B B4B H4B 123.4 2_556 . ?
B1B B4B B5B 58.7(12) 2_556 . ?
B2B B4B B3B 60.8(12) 2_556 . ?
B2B B4B H4B 121.6 2_556 . ?
B2B B4B B5B 107.1(9) 2_556 . ?
B3B B4B H4B 120.9 . . ?
B3B B4B B5B 107.4(10) . . ?
B5B B4B H4B 123.0 . . ?
C1 B5A B1A 58.5(2) . . ?
C1 B5A B1A 104.1(4) . 2_556 ?
C1 B5A B2A 105.3(3) . 2_556 ?
C1 B5A B4A 58.9(2) . . ?
C1 B5A H5A 124.7 . . ?
B1A B5A B1A 59.2(4) 2_556 . ?
B1A B5A H5A 122.1 . . ?
B1A B5A H5A 122.8 2_556 . ?
B2A B5A B1A 107.6(3) 2_556 . ?
B2A B5A B4A 60.4(4) 2_556 . ?
B2A B5A H5A 122.0 2_556 . ?
B4A B5A B1A 107.8(3) . . ?
B4A B5A H5A 121.3 . . ?
C1 B5B B1B 61.0(6) . . ?
C1 B5B B1B 105.3(12) . 2_556 ?
C1 B5B B4B 58.0(7) . . ?
C1 B5B B5B 107.0(12) . 2_556 ?
C1 B5B H5B 123.1 . . ?
B1B B5B B1B 106.7(8) 2_556 . ?
B1B B5B B4B 60.0(13) 2_556 . ?
B1B B5B B4B 107.9(9) . . ?
B1B B5B B5B 59.4(8) 2_556 2_556 ?
B1B B5B B5B 59.4(15) . 2_556 ?
B1B B5B H5B 121.6 . . ?
B1B B5B H5B 123.0 2_556 . ?
B4B B5B H5B 122.0 . . ?
B5B B5B B4B 107.8(8) 2_556 . ?
B5B B5B H5B 122.1 2_556 . ?

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 -8.5(3) . . . . ?
Zn1 O1 C7 C8 170.41(13) . . . . ?
Zn1 O2 C7 O1 12.7(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.19(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 170.06(12) . . . . ?
Zn1 O4 C11 O3 13.4(3) 2_656 . . . ?
Zn1 O4 C11 C12 -166.06(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.86(17) . . . . ?
Zn1 N1 C5 C6 179.82(17) . . . . ?
O1 C7 C8 C9 -9.1(3) . . . . ?
O1 C7 C8 C10 170.93(19) . . . 5_667 ?
O2 C7 C8 C9 170.0(2) . . . . ?
O2 C7 C8 C10 -10.0(3) . . . 5_667 ?
O3 C11 C12 C13 -178.0(2) . . . . ?
O3 C11 C12 C14 1.9(3) . . . 5_676 ?
O4 C11 C12 C13 1.5(3) . . . . ?
O4 C11 C12 C14 -178.5(2) . . . 5_676 ?
N1 C5 C6 C2 0.1(3) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C1 C2 C6 C5 -179.4(2) . . . . ?
C1 B1A B2A B3A -33.6(2) . . . . ?
C1 B1A B2A B4A -96.6(4) . . . 2_556 ?
C1 B1A B2A B5A -134.6(3) . . . 2_556 ?
C1 B1A B5A B1A 134.4(2) . . . 2_556 ?
C1 B1A B5A B2A 97.4(4) . . . 2_556 ?
C1 B1A B5A B4A 33.7(2) . . . . ?
C1 B1B B2B B3B -96.6(13) . . . 2_556 ?
C1 B1B B2B B3B -33.8(6) . . . . ?
C1 B1B B2B B4B -135.4(10) . . . 2_556 ?
C1 B1B B5B B1B 98.5(14) . . . 2_556 ?
C1 B1B B5B B4B 35.3(6) . . . . ?
C1 B1B B5B B5B 135.8(7) . . . 2_556 ?
C1 B2A B3A B3A -97.3(5) . . . 2_556 ?
C1 B2A B3A B4A -134.8(3) . . . 2_556 ?
C1 B2A B3A B4A -34.5(2) . . . . ?
C1 B2B B3B B2B -95.1(13) . . . 2_556 ?
C1 B2B B3B B3B -134.3(7) . . . 2_556 ?
C1 B2B B3B B4B -33.3(6) . . . . ?
C1 B3A B4A B2A -96.8(4) . . . 2_556 ?
C1 B3A B4A B3A -134.8(2) . . . 2_556 ?
C1 B3A B4A B5A -33.5(2) . . . . ?
C1 B3B B4B B1B -96.2(13) . . . 2_556 ?
C1 B3B B4B B2B -134.5(8) . . . 2_556 ?
C1 B3B B4B B5B -34.3(6) . . . . ?
C1 B4A B5A B1A -33.5(2) . . . . ?
C1 B4A B5A B1A -96.0(5) . . . 2_556 ?
C1 B4A B5A B2A -134.1(3) . . . 2_556 ?
C1 B4B B5B B1B -135.9(9) . . . 2_556 ?
C1 B4B B5B B1B -36.6(7) . . . . ?
C1 B4B B5B B5B -99.3(16) . . . 2_556 ?
C2 C1 B1A B1A 149.5(4) . . . 2_556 ?
C2 C1 B1A B2A -108.0(3) . . . . ?
C2 C1 B1A B5A 109.6(3) . . . . ?
C2 C1 B1A B5A -147.3(3) . . . 2_556 ?
C2 C1 B1B B2B -108.2(7) . . . . ?
C2 C1 B1B B4B -147.6(8) . . . 2_556 ?
C2 C1 B1B B5B 108.8(6) . . . . ?
C2 C1 B1B B5B 148.2(9) . . . 2_556 ?
C2 C1 B2A B1A 109.0(2) . . . . ?
C2 C1 B2A B3A -109.3(2) . . . . ?
C2 C1 B2A B4A -148.5(3) . . . 2_556 ?
C2 C1 B2A B5A 149.1(3) . . . 2_556 ?
C2 C1 B2B B1B 110.7(6) . . . . ?
C2 C1 B2B B3B -146.9(8) . . . 2_556 ?
C2 C1 B2B B3B -107.3(6) . . . . ?
C2 C1 B2B B4B 150.2(9) . . . 2_556 ?
C2 C1 B3A B2A 108.5(2) . . . . ?
C2 C1 B3A B3A -149.7(4) . . . 2_556 ?
C2 C1 B3A B4A 147.8(3) . . . 2_556 ?
C2 C1 B3A B4A -110.4(3) . . . . ?
C2 C1 B3B B2B 109.7(6) . . . . ?
C2 C1 B3B B2B -147.6(8) . . . 2_556 ?
C2 C1 B3B B3B 150.4(12) . . . 2_556 ?
C2 C1 B3B B4B -108.9(6) . . . . ?
C2 C1 B4A B2A -148.8(3) . . . 2_556 ?
C2 C1 B4A B3A 148.1(3) . . . 2_556 ?
C2 C1 B4A B3A 108.5(2) . . . . ?
C2 C1 B4A B5A -108.7(3) . . . . ?
C2 C1 B4B B1B -148.7(8) . . . 2_556 ?
C2 C1 B4B B2B 149.2(9) . . . 2_556 ?
C2 C1 B4B B3B 108.6(5) . . . . ?
C2 C1 B4B B5B -111.0(5) . . . . ?
C2 C1 B5A B1A -108.6(2) . . . . ?
C2 C1 B5A B1A -147.8(3) . . . 2_556 ?
C2 C1 B5A B2A 149.9(3) . . . 2_556 ?
C2 C1 B5A B4A 109.5(3) . . . . ?
C2 C1 B5B B1B -111.3(6) . . . . ?
C2 C1 B5B B1B 147.8(9) . . . 2_556 ?
C2 C1 B5B B4B 109.1(6) . . . . ?
C2 C1 B5B B5B -150.1(11) . . . 2_556 ?
C2 C3 C4 N1 0.0(3) . . . . ?
C3 C2 C6 C5 -0.6(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.5(3) . . . . ?
C6 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 -179.9(2) . . . . ?
C8 C9 C10 C8 -0.1(4) . . . 5_667 ?
C10 C8 C9 C10 0.1(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 173.7(13) . . . . ?
C16B N2B C15B O5 171.6(16) . . . . ?
C17A N2A C15A O5 1(2) . . . . ?
C17B N2B C15B O5 1(2) . . . . ?
B1A C1 C2 C3 21.8(4) . . . . ?
B1A C1 C2 C6 -159.5(3) . . . . ?
B1A C1 B2A B3A 141.7(3) . . . . ?
B1A C1 B2A B4A 102.5(3) . . . 2_556 ?
B1A C1 B2A B5A 40.2(3) . . . 2_556 ?
B1A C1 B3A B2A -36.9(3) . . . . ?
B1A C1 B3A B3A 64.9(6) . . . 2_556 ?
B1A C1 B3A B4A 2.4(5) . . . 2_556 ?
B1A C1 B3A B4A 104.2(3) . . . . ?
B1A C1 B4A B2A -3.7(5) . . . 2_556 ?
B1A C1 B4A B3A -66.8(5) . . . 2_556 ?
B1A C1 B4A B3A -106.5(3) . . . . ?
B1A C1 B4A B5A 36.3(3) . . . . ?
B1A C1 B5A B1A -39.2(3) . . . 2_556 ?
B1A C1 B5A B2A -101.5(4) . . . 2_556 ?
B1A C1 B5A B4A -141.9(3) . . . . ?
B1A B1A B2A C1 97.0(5) 2_556 . . . ?
B1A B1A B2A B3A 63.4(5) 2_556 . . . ?
B1A B1A B2A B4A 0.4(7) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.5(5) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.4(2) 2_556 . . . ?
B1A B1A B5A B2A -37.0(4) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.7(3) 2_556 . . . ?
B1A B2A B3A C1 34.1(2) . . . . ?
B1A B2A B3A B3A -63.2(5) . . . 2_556 ?
B1A B2A B3A B4A -100.7(3) . . . 2_556 ?
B1A B2A B3A B4A -0.4(4) . . . . ?
B1B C1 C2 C3 -15.6(10) . . . . ?
B1B C1 C2 C6 163.1(10) . . . . ?
B1B C1 B2B B3B 102.4(11) . . . 2_556 ?
B1B C1 B2B B3B 142.0(8) . . . . ?
B1B C1 B2B B4B 39.5(11) . . . 2_556 ?
B1B C1 B3B B2B 67.9(14) . . . 2_556 ?
B1B C1 B3B B2B -34.7(10) . . . . ?
B1B C1 B3B B3B 6.0(19) . . . 2_556 ?
B1B C1 B3B B4B 106.6(9) . . . . ?
B1B C1 B4B B1B 0.8(11) . . . 2_556 ?
B1B C1 B4B B2B -61.3(13) . . . 2_556 ?
B1B C1 B4B B3B -101.9(8) . . . . ?
B1B C1 B4B B5B 38.5(8) . . . . ?
B1B C1 B5B B1B -100.9(11) . . . 2_556 ?
B1B C1 B5B B4B -139.5(8) . . . . ?
B1B C1 B5B B5B -38.8(14) . . . 2_556 ?
B1B B2B B3B C1 33.8(7) . . . . ?
B1B B2B B3B B2B -61.3(14) . . . 2_556 ?
B1B B2B B3B B3B -100.5(8) . . . 2_556 ?
B1B B2B B3B B4B 0.5(10) . . . . ?
B1B B4B B5B C1 135.9(9) 2_556 . . . ?
B1B B4B B5B B1B 99.3(8) 2_556 . . . ?
B1B B4B B5B B5B 36.6(15) 2_556 . . 2_556 ?
B2A C1 C2 C3 -49.5(4) . . . . ?
B2A C1 C2 C6 129.3(3) . . . . ?
B2A C1 B1A B1A -102.5(4) . . . 2_556 ?
B2A C1 B1A B5A -39.3(3) . . . 2_556 ?
B2A C1 B1A B5A -142.4(3) . . . . ?
B2A C1 B3A B3A 101.8(4) . . . 2_556 ?
B2A C1 B3A B4A 141.1(3) . . . . ?
B2A C1 B3A B4A 39.3(4) . . . 2_556 ?
B2A C1 B4A B2A 64.7(4) . . . 2_556 ?
B2A C1 B4A B3A -38.0(3) . . . . ?
B2A C1 B4A B3A 1.6(4) . . . 2_556 ?
B2A C1 B4A B5A 104.7(3) . . . . ?
B2A C1 B5A B1A 36.1(3) . . . . ?
B2A C1 B5A B1A -3.2(4) . . . 2_556 ?
B2A C1 B5A B2A -65.5(4) . . . 2_556 ?
B2A C1 B5A B4A -105.8(3) . . . . ?
B2A B1A B5A C1 -33.2(2) . . . . ?
B2A B1A B5A B1A 101.3(3) . . . 2_556 ?
B2A B1A B5A B2A 64.3(5) . . . 2_556 ?
B2A B1A B5A B4A 0.6(4) . . . . ?
B2A B3A B4A C1 34.2(2) . . . . ?
B2A B3A B4A B2A -62.6(5) . . . 2_556 ?
B2A B3A B4A B3A -100.6(3) . . . 2_556 ?
B2A B3A B4A B5A 0.7(4) . . . . ?
B2A B4A B5A C1 134.1(3) 2_556 . . . ?
B2A B4A B5A B1A 100.5(3) 2_556 . . . ?
B2A B4A B5A B1A 38.1(4) 2_556 . . 2_556 ?
B2B C1 C2 C3 -86.2(9) . . . . ?
B2B C1 C2 C6 92.6(9) . . . . ?
B2B C1 B1B B4B -39.4(11) . . . 2_556 ?
B2B C1 B1B B5B -103.5(13) . . . 2_556 ?
B2B C1 B1B B5B -142.9(9) . . . . ?
B2B C1 B3B B2B 102.6(10) . . . 2_556 ?
B2B C1 B3B B3B 40.7(14) . . . 2_556 ?
B2B C1 B3B B4B 141.3(8) . . . . ?
B2B C1 B4B B1B 66.6(12) . . . 2_556 ?
B2B C1 B4B B2B 4.5(11) . . . 2_556 ?
B2B C1 B4B B3B -36.1(8) . . . . ?
B2B C1 B4B B5B 104.3(8) . . . . ?
B2B C1 B5B B1B -66.7(16) . . . 2_556 ?
B2B C1 B5B B1B 34.2(10) . . . . ?
B2B C1 B5B B4B -105.3(9) . . . . ?
B2B C1 B5B B5B -4.6(19) . . . 2_556 ?
B2B B1B B5B C1 -33.9(7) . . . . ?
B2B B1B B5B B1B 64.6(14) . . . 2_556 ?
B2B B1B B5B B4B 1.5(11) . . . . ?
B2B B1B B5B B5B 102.0(8) . . . 2_556 ?
B2B B3B B4B C1 134.5(8) 2_556 . . . ?
B2B B3B B4B C1 34.6(7) . . . . ?
B2B B3B B4B B1B 38.3(12) 2_556 . . 2_556 ?
B2B B3B B4B B1B -61.5(14) . . . 2_556 ?
B2B B3B B4B B2B -99.8(9) . . . 2_556 ?
B2B B3B B4B B5B 0.4(11) . . . . ?
B2B B3B B4B B5B 100.2(9) 2_556 . . . ?
B2B B4B B5B C1 99.5(13) 2_556 . . . ?
B2B B4B B5B B1B -36.4(12) 2_556 . . 2_556 ?
B2B B4B B5B B1B 62.9(14) 2_556 . . . ?
B2B B4B B5B B5B 0(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.2(4) . . . . ?
B3A C1 C2 C6 56.5(4) . . . . ?
B3A C1 B1A B1A -65.1(6) . . . 2_556 ?
B3A C1 B1A B2A 37.4(3) . . . . ?
B3A C1 B1A B5A -1.9(5) . . . 2_556 ?
B3A C1 B1A B5A -105.0(3) . . . . ?
B3A C1 B2A B1A -141.7(3) . . . . ?
B3A C1 B2A B4A -39.2(3) . . . 2_556 ?
B3A C1 B2A B5A -101.5(4) . . . 2_556 ?
B3A C1 B4A B2A 102.7(3) . . . 2_556 ?
B3A C1 B4A B3A 39.7(3) . . . 2_556 ?
B3A C1 B4A B5A 142.8(3) . . . . ?
B3A C1 B5A B1A 106.0(3) . . . . ?
B3A C1 B5A B1A 66.8(5) . . . 2_556 ?
B3A C1 B5A B2A 4.4(5) . . . 2_556 ?
B3A C1 B5A B4A -35.9(3) . . . . ?
B3A B3A B4A C1 134.8(2) 2_556 . . . ?
B3A B3A B4A B2A 38.0(4) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.3(3) 2_556 . . . ?
B3A B4A B5A C1 96.8(4) 2_556 . . . ?
B3A B4A B5A C1 32.7(2) . . . . ?
B3A B4A B5A B1A 0.8(7) 2_556 . . 2_556 ?
B3A B4A B5A B1A -63.3(5) . . . 2_556 ?
B3A B4A B5A B1A 63.3(5) 2_556 . . . ?
B3A B4A B5A B1A -0.8(3) . . . . ?
B3A B4A B5A B2A -37.2(4) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.3(3) . . . 2_556 ?
B3B C1 C2 C3 -156.3(10) . . . . ?
B3B C1 C2 C6 22.4(10) . . . . ?
B3B C1 B1B B2B 35.0(9) . . . . ?
B3B C1 B1B B4B -4.4(15) . . . 2_556 ?
B3B C1 B1B B5B -107.9(11) . . . . ?
B3B C1 B1B B5B -68.6(16) . . . 2_556 ?
B3B C1 B2B B1B -142.0(8) . . . . ?
B3B C1 B2B B3B -39.6(9) . . . 2_556 ?
B3B C1 B2B B4B -102.5(12) . . . 2_556 ?
B3B C1 B4B B1B 102.7(11) . . . 2_556 ?
B3B C1 B4B B2B 40.6(10) . . . 2_556 ?
B3B C1 B4B B5B 140.4(8) . . . . ?
B3B C1 B5B B1B 0.0(18) . . . 2_556 ?
B3B C1 B5B B1B 100.9(11) . . . . ?
B3B C1 B5B B4B -38.6(10) . . . . ?
B3B C1 B5B B5B 62(2) . . . 2_556 ?
B3B B2B B3B C1 134.3(7) 2_556 . . . ?
B3B B2B B3B B2B 39.2(14) 2_556 . . 2_556 ?
B3B B2B B3B B4B 101.0(9) 2_556 . . . ?
B3B B3B B4B C1 98.7(16) 2_556 . . . ?
B3B B3B B4B B1B 3(2) 2_556 . . 2_556 ?
B3B B3B B4B B2B -35.8(15) 2_556 . . 2_556 ?
B3B B3B B4B B5B 64.4(17) 2_556 . . . ?
B3B B4B B5B C1 35.5(6) . . . . ?
B3B B4B B5B B1B -1.1(11) . . . . ?
B3B B4B B5B B1B -100.4(10) . . . 2_556 ?
B3B B4B B5B B5B -63.8(17) . . . 2_556 ?
B4A C1 C2 C3 165.0(3) . . . . ?
B4A C1 C2 C6 -16.2(4) . . . . ?
B4A C1 B1A B1A 4.0(6) . . . 2_556 ?
B4A C1 B1A B2A 106.5(3) . . . . ?
B4A C1 B1A B5A -35.9(3) . . . . ?
B4A C1 B1A B5A 67.2(5) . . . 2_556 ?
B4A C1 B2A B1A -103.9(3) . . . . ?
B4A C1 B2A B3A 37.8(3) . . . . ?
B4A C1 B2A B4A -1.4(4) . . . 2_556 ?
B4A C1 B2A B5A -63.7(4) . . . 2_556 ?
B4A C1 B3A B2A -141.1(3) . . . . ?
B4A C1 B3A B3A -39.3(4) . . . 2_556 ?
B4A C1 B3A B4A -101.8(4) . . . 2_556 ?
B4A C1 B5A B1A 102.7(4) . . . 2_556 ?
B4A C1 B5A B1A 141.9(3) . . . . ?
B4A C1 B5A B2A 40.4(4) . . . 2_556 ?
B4A B2A B3A C1 134.8(3) 2_556 . . . ?
B4A B2A B3A B3A 37.5(4) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.3(3) 2_556 . . . ?
B4A B3A B4A C1 97.2(4) 2_556 . . . ?
B4A B3A B4A B2A 0.4(7) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.6(5) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.7(5) 2_556 . . . ?
B4B C1 C2 C3 131.6(8) . . . . ?
B4B C1 C2 C6 -49.7(8) . . . . ?
B4B C1 B1B B2B 103.2(8) . . . . ?
B4B C1 B1B B4B 63.8(12) . . . 2_556 ?
B4B C1 B1B B5B -39.7(9) . . . . ?
B4B C1 B1B B5B -0.3(14) . . . 2_556 ?
B4B C1 B2B B1B -105.1(7) . . . . ?
B4B C1 B2B B3B 36.9(8) . . . . ?
B4B C1 B2B B3B -2.6(13) . . . 2_556 ?
B4B C1 B2B B4B -65.5(12) . . . 2_556 ?
B4B C1 B3B B2B -38.7(11) . . . 2_556 ?
B4B C1 B3B B2B -141.3(8) . . . . ?
B4B C1 B3B B3B -100.6(15) . . . 2_556 ?
B4B C1 B5B B1B 139.5(8) . . . . ?
B4B C1 B5B B1B 38.6(12) . . . 2_556 ?
B4B C1 B5B B5B 100.7(15) . . . 2_556 ?
B4B B1B B2B C1 135.4(10) 2_556 . . . ?
B4B B1B B2B B3B 38.8(12) 2_556 . . 2_556 ?
B4B B1B B2B B3B 101.6(10) 2_556 . . . ?
B4B B1B B5B C1 -97.7(13) 2_556 . . . ?
B4B B1B B5B B1B 1(2) 2_556 . . 2_556 ?
B4B B1B B5B B4B -62.4(15) 2_556 . . . ?
B4B B1B B5B B5B 38.1(12) 2_556 . . 2_556 ?
B4B B2B B3B C1 98.0(12) 2_556 . . . ?
B4B B2B B3B B2B 3(2) 2_556 . . 2_556 ?
B4B B2B B3B B3B -36.3(12) 2_556 . . 2_556 ?
B4B B2B B3B B4B 64.8(14) 2_556 . . . ?
B5A C1 C2 C3 93.9(4) . . . . ?
B5A C1 C2 C6 -87.4(4) . . . . ?
B5A C1 B1A B1A 39.9(4) . . . 2_556 ?
B5A C1 B1A B2A 142.4(3) . . . . ?
B5A C1 B1A B5A 103.1(4) . . . 2_556 ?
B5A C1 B2A B1A -36.1(3) . . . . ?
B5A C1 B2A B3A 105.6(3) . . . . ?
B5A C1 B2A B4A 66.4(4) . . . 2_556 ?
B5A C1 B2A B5A 4.0(4) . . . 2_556 ?
B5A C1 B3A B2A -105.8(3) . . . . ?
B5A C1 B3A B3A -4.0(6) . . . 2_556 ?
B5A C1 B3A B4A 35.3(3) . . . . ?
B5A C1 B3A B4A -66.5(5) . . . 2_556 ?
B5A C1 B4A B2A -40.0(3) . . . 2_556 ?
B5A C1 B4A B3A -142.8(3) . . . . ?
B5A C1 B4A B3A -103.1(4) . . . 2_556 ?
B5A B1A B2A C1 134.6(3) 2_556 . . . ?
B5A B1A B2A C1 33.5(2) . . . . ?
B5A B1A B2A B3A -0.1(4) . . . . ?
B5A B1A B2A B3A 101.0(3) 2_556 . . . ?
B5A B1A B2A B4A 38.0(4) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.1(5) . . . 2_556 ?
B5A B1A B2A B5A -101.1(3) . . . 2_556 ?
B5A B1A B5A C1 -96.1(4) 2_556 . . . ?
B5A B1A B5A B1A 38.3(5) 2_556 . . 2_556 ?
B5A B1A B5A B2A 1.3(8) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.4(5) 2_556 . . . ?
B5A B2A B3A C1 98.1(4) 2_556 . . . ?
B5A B2A B3A B3A 0.8(7) 2_556 . . 2_556 ?
B5A B2A B3A B4A -36.8(4) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.5(5) 2_556 . . . ?
B5B C1 C2 C3 56.8(11) . . . . ?
B5B C1 C2 C6 -124.5(11) . . . . ?
B5B C1 B1B B2B 142.9(8) . . . . ?
B5B C1 B1B B4B 103.5(11) . . . 2_556 ?
B5B C1 B1B B5B 39.4(9) . . . 2_556 ?
B5B C1 B2B B1B -34.8(9) . . . . ?
B5B C1 B2B B3B 107.2(11) . . . . ?
B5B C1 B2B B3B 67.6(15) . . . 2_556 ?
B5B C1 B2B B4B 4.7(15) . . . 2_556 ?
B5B C1 B3B B2B 0.7(17) . . . 2_556 ?
B5B C1 B3B B2B -102.0(11) . . . . ?
B5B C1 B3B B3B -61(2) . . . 2_556 ?
B5B C1 B3B B4B 39.4(10) . . . . ?
B5B C1 B4B B1B -37.7(9) . . . 2_556 ?
B5B C1 B4B B2B -99.8(11) . . . 2_556 ?
B5B C1 B4B B3B -140.4(8) . . . . ?
B5B B1B B2B C1 32.5(7) . . . . ?
B5B B1B B2B C1 97.8(15) 2_556 . . . ?
B5B B1B B2B B3B -64.1(14) . . . 2_556 ?
B5B B1B B2B B3B 1(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 64.0(15) 2_556 . . . ?
B5B B1B B2B B3B -1.3(11) . . . . ?
B5B B1B B2B B4B -37.6(13) 2_556 . . 2_556 ?
B5B B1B B2B B4B -102.9(10) . . . 2_556 ?
B5B B1B B5B C1 -135.8(7) 2_556 . . . ?
B5B B1B B5B B1B -37.3(15) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.5(9) 2_556 . . . ?

_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 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_17_310_00
_database_code_depnum_ccdc_archive 'CCDC 2449403'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7584(4)
_cell_length_b                   13.3728(4)
_cell_length_c                   17.1991(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.925(2)
_cell_angle_gamma                90
_cell_volume                     4312.00(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    310.00(10)
_cell_measurement_theta_max      72.2510
_cell_measurement_theta_min      4.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65018
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_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            20156
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.365
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      310.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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      -0.0189545000
_diffrn_orient_matrix_UB_12      -0.0832121000
_diffrn_orient_matrix_UB_13      -0.0591021000
_diffrn_orient_matrix_UB_21      0.0034195000
_diffrn_orient_matrix_UB_22      -0.0778165000
_diffrn_orient_matrix_UB_23      0.0660713000
_diffrn_orient_matrix_UB_31      -0.0799007000
_diffrn_orient_matrix_UB_32      0.0162456000
_diffrn_orient_matrix_UB_33      0.0137017000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3180
_reflns_number_total             4172
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.031
_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)+(0.0690P)²+1.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42169(2) 0.74971(2) 0.74701(2) 0.02834(12) Uani 1 1 d . . . . .
O1 O 0.44411(8) 0.64962(12) 0.83285(8) 0.0519(4) Uani 1 1 d . . . . .
O2 O 0.56321(7) 0.64209(11) 0.83455(8) 0.0488(3) Uani 1 1 d . . . . .
O3 O 0.44127(7) 0.85093(11) 0.66284(8) 0.0494(4) Uani 1 1 d . . . . .
O4 O 0.56045(7) 0.85708(12) 0.67032(8) 0.0509(4) Uani 1 1 d . . . . .
O5 O 0.24959(11) 1.00576(18) 0.41942(13) 0.0876(6) Uani 1 1 d . . . . .
N1 N 0.31218(9) 0.74943(10) 0.74646(10) 0.0356(4) Uani 1 1 d . . . . .
N2A N 0.2461(9) 0.9820(6) 0.5491(5) 0.083(2) Uani 0.554(6) 1 d D . P A 1
N2B N 0.2500(11) 1.0232(9) 0.5486(6) 0.088(3) Uani 0.446(6) 1 d D . P A 2
C1 C 0.08294(9) 0.75013(12) 0.74787(12) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.16342(11) 0.74995(12) 0.74699(13) 0.0384(5) Uani 1 1 d . . . . .
C3 C 0.20362(9) 0.81829(16) 0.79021(12) 0.0484(5) Uani 1 1 d . . . . .
H3 H 0.181184 0.865795 0.820394 0.058 Uiso 1 1 calc R U . . .
C4 C 0.27686(9) 0.81565(16) 0.78834(12) 0.0461(5) Uani 1 1 d . . . . .
H4 H 0.302902 0.862252 0.817664 0.055 Uiso 1 1 calc R U . . .
C5 C 0.27406(8) 0.68324(16) 0.70522(12) 0.0450(5) Uani 1 1 d . . . . .
H5 H 0.298130 0.636447 0.675899 0.054 Uiso 1 1 calc R U . . .
C6 C 0.20053(9) 0.68048(16) 0.70373(12) 0.0472(5) Uani 1 1 d . . . . .
H6 H 0.175993 0.632648 0.674106 0.057 Uiso 1 1 calc R U . . .
C7 C 0.50315(10) 0.62132(14) 0.86104(10) 0.0381(4) Uani 1 1 d . . . . .
C8 C 0.50198(9) 0.55859(14) 0.93300(10) 0.0366(4) Uani 1 1 d . . . . .
C9 C 0.43914(10) 0.54641(18) 0.97224(13) 0.0521(6) Uani 1 1 d . . . . .
H9 H 0.397680 0.577518 0.953516 0.062 Uiso 1 1 calc R U . . .
C10 C 0.43734(10) 0.48862(17) 1.03882(12) 0.0490(5) Uani 1 1 d . . . . .
H10 H 0.394876 0.481644 1.064679 0.059 Uiso 1 1 calc R U . . .
C11 C 0.50094(10) 0.87881(14) 0.63921(10) 0.0383(4) Uani 1 1 d . . . . .
C12 C 0.50037(9) 0.94181(14) 0.56719(10) 0.0366(4) Uani 1 1 d . . . . .
C13 C 0.56362(11) 0.97152(19) 0.53530(13) 0.0542(6) Uani 1 1 d . . . . .
H13 H 0.606916 0.953057 0.559026 0.065 Uiso 1 1 calc R U . . .
C14 C 0.56275(11) 1.02855(19) 0.46830(13) 0.0550(6) Uani 1 1 d . . . . .
H14 H 0.605647 1.047170 0.446901 0.066 Uiso 1 1 calc R U . . .
C15A C 0.2508(3) 1.0354(7) 0.4873(4) 0.0732(17) Uani 0.554(6) 1 d D . P A 1
H15A H 0.255653 1.104002 0.494687 0.088 Uiso 0.554(6) 1 calc R U P A 1
C15B C 0.2467(3) 0.9725(8) 0.4849(5) 0.0693(19) Uani 0.446(6) 1 d D . P A 2
H15B H 0.241687 0.903608 0.489514 0.083 Uiso 0.446(6) 1 calc R U P A 2
C16A C 0.2529(9) 1.0230(14) 0.6276(7) 0.139(6) Uani 0.554(6) 1 d D . P A 1
H16A H 0.212451 1.003301 0.656707 0.208 Uiso 0.554(6) 1 calc R U P A 1
H16B H 0.255051 1.094611 0.624932 0.208 Uiso 0.554(6) 1 calc R U P A 1
H16C H 0.295740 0.997988 0.652816 0.208 Uiso 0.554(6) 1 calc R U P A 1
C16B C 0.2382(13) 0.9795(18) 0.6253(9) 0.148(8) Uani 0.446(6) 1 d D . P A 2
H16D H 0.281004 0.985336 0.657180 0.222 Uiso 0.446(6) 1 calc R U P A 2
H16E H 0.225795 0.910248 0.619411 0.222 Uiso 0.446(6) 1 calc R U P A 2
H16F H 0.200117 1.014431 0.649499 0.222 Uiso 0.446(6) 1 calc R U P A 2
C17A C 0.2377(4) 0.8753(6) 0.5422(5) 0.125(3) Uani 0.554(6) 1 d D . P A 1
H17A H 0.262328 0.843081 0.585166 0.188 Uiso 0.554(6) 1 calc R U P A 1
H17B H 0.257218 0.853117 0.494336 0.188 Uiso 0.554(6) 1 calc R U P A 1
H17C H 0.187929 0.858666 0.542638 0.188 Uiso 0.554(6) 1 calc R U P A 1
C17B C 0.2596(4) 1.1302(7) 0.5457(6) 0.123(4) Uani 0.446(6) 1 d D . P A 2
H17D H 0.256494 1.152176 0.492598 0.185 Uiso 0.446(6) 1 calc R U P A 2
H17E H 0.305634 1.147186 0.568045 0.185 Uiso 0.446(6) 1 calc R U P A 2
H17F H 0.223179 1.162283 0.574610 0.185 Uiso 0.446(6) 1 calc R U P A 2
B1A B 0.04132(19) 0.8581(3) 0.7765(4) 0.0538(13) Uani 0.788(11) 1 d . . P B 3
H1A H 0.068939 0.927567 0.793679 0.065 Uiso 0.788(11) 1 calc R U P B 3
B1B B 0.0398(8) 0.8138(17) 0.8186(11) 0.056(4) Uani 0.212(11) 1 d . . P B 4
H1B H 0.066856 0.856343 0.865670 0.067 Uiso 0.212(11) 1 calc R U P B 4
B2A B 0.04497(18) 0.7509(4) 0.8359(2) 0.0546(15) Uani 0.788(11) 1 d . . P B 3
H2A H 0.075147 0.750974 0.891812 0.066 Uiso 0.788(11) 1 calc R U P B 3
B2B B 0.0396(8) 0.6795(16) 0.8181(12) 0.056(4) Uani 0.212(11) 1 d . . P B 4
H2B H 0.067036 0.634943 0.863825 0.067 Uiso 0.212(11) 1 calc R U P B 4
B3A B 0.04163(18) 0.6436(3) 0.7754(4) 0.0548(14) Uani 0.788(11) 1 d . . P B 3
H3A H 0.069514 0.573881 0.791554 0.066 Uiso 0.788(11) 1 calc R U P B 3
B3B B 0.0391(8) 0.6405(13) 0.7247(16) 0.059(5) Uani 0.212(11) 1 d . . P B 4
H3B H 0.066071 0.570708 0.708846 0.070 Uiso 0.212(11) 1 calc R U P B 4
B4A B 0.03518(18) 0.6851(4) 0.6778(3) 0.0546(13) Uani 0.788(11) 1 d . . P B 3
H4A H 0.058899 0.642525 0.630462 0.066 Uiso 0.788(11) 1 calc R U P B 3
B4B B 0.0386(7) 0.7470(16) 0.6642(9) 0.053(5) Uani 0.212(11) 1 d . . P B 4
H4B H 0.063544 0.746837 0.607202 0.063 Uiso 0.212(11) 1 calc R U P B 4
B5A B 0.03570(17) 0.8173(4) 0.6779(3) 0.0547(13) Uani 0.788(11) 1 d . . P B 3
H5A H 0.060008 0.860322 0.631203 0.066 Uiso 0.788(11) 1 calc R U P B 3
B5B B 0.0388(6) 0.8536(12) 0.7282(15) 0.051(5) Uani 0.212(11) 1 d . . P B 4
H5B H 0.065854 0.924445 0.715245 0.061 Uiso 0.212(11) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9364(4) 2_656 ?
Zn1 O1 2.0265(13) . ?
Zn1 O2 2.0361(13) 2_656 ?
Zn1 O3 2.0245(13) . ?
Zn1 O4 2.0405(13) 2_656 ?
Zn1 N1 2.0538(17) . ?
O1 C7 1.253(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.260(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.233(8) . ?
O5 C15B 1.213(10) . ?
N1 C4 1.332(2) . ?
N1 C5 1.328(2) . ?
N2A C15A 1.286(9) . ?
N2A C16A 1.458(11) . ?
N2A C17A 1.439(9) . ?
N2B C15B 1.289(11) . ?
N2B C16B 1.465(13) . ?
N2B C17B 1.443(11) . ?
C1 C2 1.510(3) . ?
C1 B1A 1.720(4) . ?
C1 B1B 1.710(14) . ?
C1 B2A 1.694(4) . ?
C1 B2B 1.755(14) . ?
C1 B3A 1.697(4) . ?
C1 B3B 1.722(15) . ?
C1 B4A 1.714(4) . ?
C1 B4B 1.639(15) . ?
C1 B5A 1.722(4) . ?
C1 B5B 1.642(14) . ?
C2 C3 1.385(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.379(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(2) . ?
C8 C9 1.387(3) . ?
C8 C10 1.376(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.498(2) . ?
C12 C13 1.382(3) . ?
C12 C14 1.372(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.382(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 . ?
B1A B1A 1.771(10) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.760(7) . ?
B1A B5A 1.780(6) . ?
B1A B5A 1.754(7) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.79(3) . ?
B1B B4B 1.75(3) 2_556 ?
B1B B5B 1.74(3) 2_556 ?
B1B B5B 1.64(2) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.773(7) . ?
B2A B4A 1.751(7) 2_556 ?
B2A B5A 1.763(6) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.71(3) 2_556 ?
B2B B3B 1.69(3) . ?
B2B B4B 1.76(3) 2_556 ?
B3A B3A 1.763(9) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.768(7) . ?
B3A B4A 1.764(7) 2_556 ?
B3B B3B 1.73(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.76(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.767(7) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.80(2) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.66(3) 2_556 ?
B5B H5B 1.1000 . ?

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 77.97(4) . 2_656 ?
O1 Zn1 O2 90.27(6) . 2_656 ?
O1 Zn1 O4 86.09(7) . 2_656 ?
O1 Zn1 N1 100.67(6) . . ?
O2 Zn1 Zn1 82.06(4) 2_656 2_656 ?
O2 Zn1 O4 162.56(6) 2_656 2_656 ?
O2 Zn1 N1 99.08(6) 2_656 . ?
O3 Zn1 Zn1 79.61(4) . 2_656 ?
O3 Zn1 O1 157.57(6) . . ?
O3 Zn1 O2 86.98(7) . 2_656 ?
O3 Zn1 O4 89.90(7) . 2_656 ?
O3 Zn1 N1 101.74(6) . . ?
O4 Zn1 Zn1 80.49(4) 2_656 2_656 ?
O4 Zn1 N1 98.36(6) 2_656 . ?
N1 Zn1 Zn1 178.25(5) . 2_656 ?
C7 O1 Zn1 129.85(12) . . ?
C7 O2 Zn1 123.48(12) . 2_656 ?
C11 O3 Zn1 127.81(12) . . ?
C11 O4 Zn1 125.63(12) . 2_656 ?
C4 N1 Zn1 120.79(12) . . ?
C5 N1 Zn1 121.62(12) . . ?
C5 N1 C4 117.59(16) . . ?
C15A N2A C16A 123.3(12) . . ?
C15A N2A C17A 119.5(10) . . ?
C17A N2A C16A 117.0(9) . . ?
C15B N2B C16B 123.5(15) . . ?
C15B N2B C17B 119.6(12) . . ?
C17B N2B C16B 116.7(12) . . ?
C2 C1 B1A 117.88(18) . . ?
C2 C1 B1B 120.3(5) . . ?
C2 C1 B2A 117.35(19) . . ?
C2 C1 B2B 119.5(5) . . ?
C2 C1 B3A 117.87(17) . . ?
C2 C1 B3B 117.8(5) . . ?
C2 C1 B4A 119.42(19) . . ?
C2 C1 B4B 118.0(5) . . ?
C2 C1 B5A 119.01(18) . . ?
C2 C1 B5B 119.7(4) . . ?
B1A C1 B5A 62.3(2) . . ?
B1B C1 B2B 62.4(11) . . ?
B1B C1 B3B 110.8(9) . . ?
B2A C1 B1A 62.0(2) . . ?
B2A C1 B3A 63.0(3) . . ?
B2A C1 B4A 113.9(2) . . ?
B2A C1 B5A 113.5(2) . . ?
B3A C1 B1A 114.1(3) . . ?
B3A C1 B4A 62.4(2) . . ?
B3A C1 B5A 113.8(2) . . ?
B3B C1 B2B 58.2(9) . . ?
B4A C1 B1A 113.3(2) . . ?
B4A C1 B5A 61.9(3) . . ?
B4B C1 B1B 113.5(8) . . ?
B4B C1 B2B 111.0(8) . . ?
B4B C1 B3B 63.3(10) . . ?
B4B C1 B5B 66.6(9) . . ?
B5B C1 B1B 58.7(9) . . ?
B5B C1 B2B 110.7(8) . . ?
B5B C1 B3B 115.9(10) . . ?
C3 C2 C1 121.33(17) . . ?
C3 C2 C6 117.01(18) . . ?
C6 C2 C1 121.65(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.78(19) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 123.03(18) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.23(18) . . ?
C6 C5 H5 118.4 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.36(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.66(17) . . ?
O1 C7 C8 116.89(16) . . ?
O2 C7 C8 117.45(16) . . ?
C9 C8 C7 120.31(16) . . ?
C10 C8 C7 120.93(16) 5_667 . ?
C10 C8 C9 118.76(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.88(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.36(18) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.84(16) . . ?
O4 C11 O3 125.50(17) . . ?
O4 C11 C12 117.65(16) . . ?
C13 C12 C11 120.51(16) . . ?
C14 C12 C11 120.82(16) 5_676 . ?
C14 C12 C13 118.67(18) 5_676 . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.23(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C14 C13 121.09(18) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.2(10) . . ?
O5 C15A H15A 116.4 . . ?
N2A C15A H15A 116.4 . . ?
O5 C15B N2B 126.5(13) . . ?
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 B1A B1A 104.5(3) . 2_556 ?
C1 B1A H1A 124.9 . . ?
C1 B1A B2A 58.3(2) . . ?
C1 B1A B5A 58.9(2) . . ?
C1 B1A B5A 104.8(3) . 2_556 ?
B1A B1A H1A 122.3 2_556 . ?
B1A B1A B5A 59.2(4) 2_556 . ?
B2A B1A H1A 121.5 . . ?
B2A B1A B5A 107.6(3) . . ?
B5A B1A H1A 122.0 2_556 . ?
B5A B1A H1A 121.9 . . ?
B5A B1A B2A 60.2(4) 2_556 . ?
B5A B1A B5A 107.9(3) 2_556 . ?
C1 B1B H1B 124.3 . . ?
C1 B1B B2B 60.0(8) . . ?
C1 B1B B4B 106.7(11) . 2_556 ?
C1 B1B B5B 103.8(13) . 2_556 ?
B2B B1B H1B 121.4 . . ?
B4B B1B H1B 120.5 2_556 . ?
B4B B1B B2B 59.4(12) 2_556 . ?
B5B B1B C1 58.6(8) . . ?
B5B B1B H1B 123.0 2_556 . ?
B5B B1B H1B 121.2 . . ?
B5B B1B B2B 108.7(11) . . ?
B5B B1B B2B 107.7(10) 2_556 . ?
B5B B1B B5B 58.7(15) . 2_556 ?
C1 B2A B1A 59.7(2) . . ?
C1 B2A H2A 124.2 . . ?
C1 B2A B3A 58.6(2) . . ?
C1 B2A B4A 105.2(3) . 2_556 ?
C1 B2A B5A 105.5(3) . 2_556 ?
B1A B2A H2A 121.1 . . ?
B1A B2A B3A 108.6(3) . . ?
B3A B2A H2A 121.4 . . ?
B4A B2A B1A 108.3(3) 2_556 . ?
B4A B2A H2A 122.1 2_556 . ?
B4A B2A B3A 60.1(3) 2_556 . ?
B5A B2A H2A 122.1 2_556 . ?
B5A B2A B3A 108.4(3) 2_556 . ?
C1 B2B B1B 57.6(8) . . ?
C1 B2B H2B 124.6 . . ?
C1 B2B B4B 104.6(11) . 2_556 ?
B1B B2B H2B 122.6 . . ?
B3B B2B C1 59.9(8) . . ?
B3B B2B C1 106.3(13) 2_556 . ?
B3B B2B B1B 108.0(11) 2_556 . ?
B3B B2B B1B 108.2(12) . . ?
B3B B2B H2B 121.2 2_556 . ?
B3B B2B H2B 120.0 . . ?
B4B B2B B1B 59.2(12) 2_556 . ?
B4B B2B H2B 121.8 2_556 . ?
C1 B3A B2A 58.4(2) . . ?
C1 B3A B3A 105.5(3) . 2_556 ?
C1 B3A H3A 124.3 . . ?
C1 B3A B4A 104.5(3) . 2_556 ?
C1 B3A B4A 59.3(2) . . ?
B2A B3A H3A 122.1 . . ?
B3A B3A B2A 107.7(2) 2_556 . ?
B3A B3A H3A 122.1 2_556 . ?
B3A B3A B4A 59.9(4) 2_556 . ?
B4A B3A B2A 59.4(4) 2_556 . ?
B4A B3A B2A 107.6(3) . . ?
B4A B3A H3A 122.7 2_556 . ?
B4A B3A H3A 121.5 . . ?
B4A B3A B4A 107.7(3) 2_556 . ?
C1 B3B B3B 106.9(12) . 2_556 ?
C1 B3B H3B 124.0 . . ?
C1 B3B B4B 56.1(8) . . ?
B2B B3B C1 61.9(8) . . ?
B2B B3B C1 103.8(14) 2_556 . ?
B2B B3B H3B 123.4 2_556 . ?
B2B B3B H3B 120.7 . . ?
B2B B3B B4B 108.1(11) . . ?
B2B B3B B4B 60.8(14) 2_556 . ?
B3B B3B H3B 122.0 2_556 . ?
B3B B3B B4B 108.0(10) 2_556 . ?
B4B B3B H3B 122.1 . . ?
C1 B4A B2A 105.4(3) . 2_556 ?
C1 B4A B3A 104.8(3) . 2_556 ?
C1 B4A B3A 58.3(2) . . ?
C1 B4A H4A 124.6 . . ?
C1 B4A B5A 59.3(2) . . ?
B2A B4A B3A 108.5(3) 2_556 . ?
B2A B4A H4A 121.8 2_556 . ?
B2A B4A B5A 60.1(3) 2_556 . ?
B3A B4A B3A 59.9(4) 2_556 . ?
B3A B4A H4A 121.6 . . ?
B3A B4A H4A 122.1 2_556 . ?
B3A B4A B5A 108.6(3) 2_556 . ?
B5A B4A B3A 108.2(3) . . ?
B5A B4A H4A 121.1 . . ?
C1 B4B B1B 104.0(12) . 2_556 ?
C1 B4B B2B 105.3(12) . 2_556 ?
C1 B4B B3B 60.6(8) . . ?
C1 B4B H4B 124.3 . . ?
C1 B4B B5B 56.8(7) . . ?
B1B B4B B3B 107.4(10) 2_556 . ?
B1B B4B H4B 122.4 2_556 . ?
B1B B4B B5B 58.6(12) 2_556 . ?
B2B B4B B3B 58.1(12) 2_556 . ?
B2B B4B H4B 122.4 2_556 . ?
B2B B4B B5B 106.6(9) 2_556 . ?
B3B B4B H4B 122.0 . . ?
B3B B4B B5B 106.2(12) . . ?
B5B B4B H4B 123.6 . . ?
C1 B5A B1A 105.2(3) . 2_556 ?
C1 B5A B1A 58.8(2) . . ?
C1 B5A B2A 104.5(3) . 2_556 ?
C1 B5A B4A 58.8(2) . . ?
C1 B5A H5A 124.5 . . ?
B1A B5A B1A 60.1(4) 2_556 . ?
B1A B5A B4A 107.9(3) 2_556 . ?
B1A B5A H5A 121.5 . . ?
B1A B5A H5A 122.1 2_556 . ?
B2A B5A B1A 107.8(3) 2_556 . ?
B2A B5A B4A 59.5(3) 2_556 . ?
B2A B5A H5A 122.7 2_556 . ?
B4A B5A B1A 107.9(3) . . ?
B4A B5A H5A 121.7 . . ?
C1 B5B B1B 104.5(13) . 2_556 ?
C1 B5B B1B 62.7(8) . . ?
C1 B5B B4B 56.6(8) . . ?
C1 B5B B5B 110.5(11) . 2_556 ?
C1 B5B H5B 122.3 . . ?
B1B B5B B4B 59.3(14) 2_556 . ?
B1B B5B B4B 108.7(10) . . ?
B1B B5B B5B 63.5(17) . 2_556 ?
B1B B5B H5B 124.0 2_556 . ?
B1B B5B H5B 118.7 . . ?
B4B B5B H5B 123.4 . . ?
B5B B5B B4B 107.0(10) 2_556 . ?
B5B B5B H5B 120.5 2_556 . ?

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(13) . . . . ?
Zn1 O2 C7 O1 13.1(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.04(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.0(3) . . . . ?
Zn1 O3 C11 C12 170.00(12) . . . . ?
Zn1 O4 C11 O3 13.1(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.88(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.70(17) . . . . ?
Zn1 N1 C5 C6 179.68(17) . . . . ?
O1 C7 C8 C9 -9.6(3) . . . . ?
O1 C7 C8 C10 169.85(19) . . . 5_667 ?
O2 C7 C8 C9 169.6(2) . . . . ?
O2 C7 C8 C10 -10.9(3) . . . 5_667 ?
O3 C11 C12 C13 -176.9(2) . . . . ?
O3 C11 C12 C14 3.3(3) . . . 5_676 ?
O4 C11 C12 C13 2.2(3) . . . . ?
O4 C11 C12 C14 -177.6(2) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C2 C6 C5 -179.7(2) . . . . ?
C1 B1A B2A B3A -33.5(2) . . . . ?
C1 B1A B2A B4A -97.2(4) . . . 2_556 ?
C1 B1A B2A B5A -134.4(3) . . . 2_556 ?
C1 B1A B5A B1A 134.5(2) . . . 2_556 ?
C1 B1A B5A B2A 96.5(4) . . . 2_556 ?
C1 B1A B5A B4A 33.7(2) . . . . ?
C1 B1B B2B B3B -33.5(9) . . . . ?
C1 B1B B2B B3B -98.3(16) . . . 2_556 ?
C1 B1B B2B B4B -136.6(11) . . . 2_556 ?
C1 B1B B5B B1B 97.1(15) . . . 2_556 ?
C1 B1B B5B B4B 34.1(7) . . . . ?
C1 B1B B5B B5B 134.2(8) . . . 2_556 ?
C1 B2A B3A B3A -97.6(5) . . . 2_556 ?
C1 B2A B3A B4A -34.4(2) . . . . ?
C1 B2A B3A B4A -134.9(3) . . . 2_556 ?
C1 B2B B3B B2B -96.9(15) . . . 2_556 ?
C1 B2B B3B B3B -133.5(8) . . . 2_556 ?
C1 B2B B3B B4B -32.8(8) . . . . ?
C1 B3A B4A B2A -97.1(4) . . . 2_556 ?
C1 B3A B4A B3A -134.7(2) . . . 2_556 ?
C1 B3A B4A B5A -33.34(19) . . . . ?
C1 B3B B4B B1B -96.6(14) . . . 2_556 ?
C1 B3B B4B B2B -134.9(10) . . . 2_556 ?
C1 B3B B4B B5B -35.1(7) . . . . ?
C1 B4A B5A B1A -33.7(2) . . . . ?
C1 B4A B5A B1A -97.3(4) . . . 2_556 ?
C1 B4A B5A B2A -134.2(3) . . . 2_556 ?
C1 B4B B5B B1B -137.7(10) . . . 2_556 ?
C1 B4B B5B B1B -36.6(8) . . . . ?
C1 B4B B5B B5B -103.7(18) . . . 2_556 ?
C2 C1 B1A B1A 149.3(3) . . . 2_556 ?
C2 C1 B1A B2A -107.9(2) . . . . ?
C2 C1 B1A B5A 110.0(2) . . . . ?
C2 C1 B1A B5A -147.8(3) . . . 2_556 ?
C2 C1 B1B B2B -109.7(7) . . . . ?
C2 C1 B1B B4B -147.9(9) . . . 2_556 ?
C2 C1 B1B B5B 108.5(7) . . . . ?
C2 C1 B1B B5B 147.6(9) . . . 2_556 ?
C2 C1 B2A B1A 108.7(2) . . . . ?
C2 C1 B2A B3A -109.1(2) . . . . ?
C2 C1 B2A B4A -148.6(3) . . . 2_556 ?
C2 C1 B2A B5A 148.6(3) . . . 2_556 ?
C2 C1 B2B B1B 111.0(7) . . . . ?
C2 C1 B2B B3B -147.7(10) . . . 2_556 ?
C2 C1 B2B B3B -106.2(8) . . . . ?
C2 C1 B2B B4B 148.6(9) . . . 2_556 ?
C2 C1 B3A B2A 108.3(2) . . . . ?
C2 C1 B3A B3A -150.2(3) . . . 2_556 ?
C2 C1 B3A B4A 147.3(3) . . . 2_556 ?
C2 C1 B3A B4A -110.5(2) . . . . ?
C2 C1 B3B B2B 109.1(7) . . . . ?
C2 C1 B3B B2B -148.7(10) . . . 2_556 ?
C2 C1 B3B B3B 150.1(14) . . . 2_556 ?
C2 C1 B3B B4B -109.2(7) . . . . ?
C2 C1 B4A B2A -149.4(3) . . . 2_556 ?
C2 C1 B4A B3A 147.6(3) . . . 2_556 ?
C2 C1 B4A B3A 108.1(2) . . . . ?
C2 C1 B4A B5A -109.3(2) . . . . ?
C2 C1 B4B B1B -148.8(8) . . . 2_556 ?
C2 C1 B4B B2B 147.4(8) . . . 2_556 ?
C2 C1 B4B B3B 108.9(6) . . . . ?
C2 C1 B4B B5B -112.5(6) . . . . ?
C2 C1 B5A B1A -148.1(3) . . . 2_556 ?
C2 C1 B5A B1A -108.2(2) . . . . ?
C2 C1 B5A B2A 149.6(3) . . . 2_556 ?
C2 C1 B5A B4A 109.9(2) . . . . ?
C2 C1 B5B B1B -109.5(7) . . . . ?
C2 C1 B5B B1B 146.7(9) . . . 2_556 ?
C2 C1 B5B B4B 110.0(7) . . . . ?
C2 C1 B5B B5B -152.7(14) . . . 2_556 ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C3 C2 C6 C5 -0.6(3) . . . . ?
C4 N1 C5 C6 0.2(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 180.0(2) . . . . ?
C8 C9 C10 C8 -0.5(4) . . . 5_667 ?
C10 C8 C9 C10 0.5(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 1.1(4) . . . 5_676 ?
C14 C12 C13 C14 -1.0(4) 5_676 . . . ?
C16A N2A C15A O5 175.7(12) . . . . ?
C16B N2B C15B O5 172.9(16) . . . . ?
C17A N2A C15A O5 -1(2) . . . . ?
C17B N2B C15B O5 -2(2) . . . . ?
B1A C1 C2 C3 20.8(4) . . . . ?
B1A C1 C2 C6 -160.1(3) . . . . ?
B1A C1 B2A B3A 142.1(3) . . . . ?
B1A C1 B2A B4A 102.7(3) . . . 2_556 ?
B1A C1 B2A B5A 39.8(3) . . . 2_556 ?
B1A C1 B3A B2A -36.4(3) . . . . ?
B1A C1 B3A B3A 65.1(6) . . . 2_556 ?
B1A C1 B3A B4A 104.7(3) . . . . ?
B1A C1 B3A B4A 2.6(5) . . . 2_556 ?
B1A C1 B4A B2A -3.7(4) . . . 2_556 ?
B1A C1 B4A B3A -106.1(3) . . . . ?
B1A C1 B4A B3A -66.6(5) . . . 2_556 ?
B1A C1 B4A B5A 36.5(3) . . . . ?
B1A C1 B5A B1A -39.9(3) . . . 2_556 ?
B1A C1 B5A B2A -102.2(3) . . . 2_556 ?
B1A C1 B5A B4A -141.9(3) . . . . ?
B1A B1A B2A C1 96.1(4) 2_556 . . . ?
B1A B1A B2A B3A 62.5(5) 2_556 . . . ?
B1A B1A B2A B4A -1.1(6) 2_556 . . 2_556 ?
B1A B1A B2A B5A -38.3(4) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.5(2) 2_556 . . . ?
B1A B1A B5A B2A -37.9(3) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.7(2) 2_556 . . . ?
B1A B2A B3A C1 34.0(2) . . . . ?
B1A B2A B3A B3A -63.6(5) . . . 2_556 ?
B1A B2A B3A B4A -100.9(3) . . . 2_556 ?
B1A B2A B3A B4A -0.4(3) . . . . ?
B1B C1 C2 C3 -15.5(11) . . . . ?
B1B C1 C2 C6 163.6(10) . . . . ?
B1B C1 B2B B3B 101.3(14) . . . 2_556 ?
B1B C1 B2B B3B 142.7(11) . . . . ?
B1B C1 B2B B4B 37.6(12) . . . 2_556 ?
B1B C1 B3B B2B 67.2(18) . . . 2_556 ?
B1B C1 B3B B2B -35.0(12) . . . . ?
B1B C1 B3B B3B 6(2) . . . 2_556 ?
B1B C1 B3B B4B 106.7(10) . . . . ?
B1B C1 B4B B1B 0.0(12) . . . 2_556 ?
B1B C1 B4B B2B -63.8(14) . . . 2_556 ?
B1B C1 B4B B3B -102.4(10) . . . . ?
B1B C1 B4B B5B 36.3(9) . . . . ?
B1B C1 B5B B1B -103.8(12) . . . 2_556 ?
B1B C1 B5B B4B -140.5(9) . . . . ?
B1B C1 B5B B5B -43.3(17) . . . 2_556 ?
B1B B2B B3B C1 32.6(8) . . . . ?
B1B B2B B3B B2B -64.3(16) . . . 2_556 ?
B1B B2B B3B B3B -100.9(10) . . . 2_556 ?
B1B B2B B3B B4B -0.2(14) . . . . ?
B1B B4B B5B C1 137.7(10) 2_556 . . . ?
B1B B4B B5B B1B 101.1(10) 2_556 . . . ?
B1B B4B B5B B5B 33.9(16) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.3(3) . . . . ?
B2A C1 C2 C6 128.8(3) . . . . ?
B2A C1 B1A B1A -102.8(4) . . . 2_556 ?
B2A C1 B1A B5A -142.1(3) . . . . ?
B2A C1 B1A B5A -39.9(3) . . . 2_556 ?
B2A C1 B3A B3A 101.5(4) . . . 2_556 ?
B2A C1 B3A B4A 39.0(3) . . . 2_556 ?
B2A C1 B3A B4A 141.2(2) . . . . ?
B2A C1 B4A B2A 64.8(4) . . . 2_556 ?
B2A C1 B4A B3A -37.7(3) . . . . ?
B2A C1 B4A B3A 1.8(4) . . . 2_556 ?
B2A C1 B4A B5A 104.9(3) . . . . ?
B2A C1 B5A B1A 36.3(3) . . . . ?
B2A C1 B5A B1A -3.6(4) . . . 2_556 ?
B2A C1 B5A B2A -66.0(3) . . . 2_556 ?
B2A C1 B5A B4A -105.6(3) . . . . ?
B2A B1A B5A C1 -33.2(2) . . . . ?
B2A B1A B5A B1A 101.2(3) . . . 2_556 ?
B2A B1A B5A B2A 63.3(4) . . . 2_556 ?
B2A B1A B5A B4A 0.5(3) . . . . ?
B2A B3A B4A C1 34.1(2) . . . . ?
B2A B3A B4A B2A -63.0(4) . . . 2_556 ?
B2A B3A B4A B3A -100.6(3) . . . 2_556 ?
B2A B3A B4A B5A 0.7(3) . . . . ?
B2A B4A B5A C1 134.2(3) 2_556 . . . ?
B2A B4A B5A B1A 100.5(3) 2_556 . . . ?
B2A B4A B5A B1A 36.9(4) 2_556 . . 2_556 ?
B2B C1 C2 C3 -88.9(10) . . . . ?
B2B C1 C2 C6 90.2(10) . . . . ?
B2B C1 B1B B4B -38.1(13) . . . 2_556 ?
B2B C1 B1B B5B -141.8(10) . . . . ?
B2B C1 B1B B5B -102.7(13) . . . 2_556 ?
B2B C1 B3B B2B 102.2(13) . . . 2_556 ?
B2B C1 B3B B3B 41.0(16) . . . 2_556 ?
B2B C1 B3B B4B 141.7(10) . . . . ?
B2B C1 B4B B1B 68.0(13) . . . 2_556 ?
B2B C1 B4B B2B 4.2(12) . . . 2_556 ?
B2B C1 B4B B3B -34.3(9) . . . . ?
B2B C1 B4B B5B 104.3(9) . . . . ?
B2B C1 B5B B1B 35.9(11) . . . . ?
B2B C1 B5B B1B -67.9(17) . . . 2_556 ?
B2B C1 B5B B4B -104.7(10) . . . . ?
B2B C1 B5B B5B -7(2) . . . 2_556 ?
B2B B1B B5B C1 -34.4(8) . . . . ?
B2B B1B B5B B1B 62.6(16) . . . 2_556 ?
B2B B1B B5B B4B -0.4(13) . . . . ?
B2B B1B B5B B5B 99.7(9) . . . 2_556 ?
B2B B3B B4B C1 134.9(10) 2_556 . . . ?
B2B B3B B4B C1 35.1(9) . . . . ?
B2B B3B B4B B1B -61.5(17) . . . 2_556 ?
B2B B3B B4B B1B 38.3(14) 2_556 . . 2_556 ?
B2B B3B B4B B2B -99.8(12) . . . 2_556 ?
B2B B3B B4B B5B 99.8(11) 2_556 . . . ?
B2B B3B B4B B5B 0.0(13) . . . . ?
B2B B4B B5B C1 97.6(14) 2_556 . . . ?
B2B B4B B5B B1B 61.0(16) 2_556 . . . ?
B2B B4B B5B B1B -40.0(13) 2_556 . . 2_556 ?
B2B B4B B5B B5B -6(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.6(3) . . . . ?
B3A C1 C2 C6 56.5(4) . . . . ?
B3A C1 B1A B1A -66.0(6) . . . 2_556 ?
B3A C1 B1A B2A 36.8(3) . . . . ?
B3A C1 B1A B5A -105.3(3) . . . . ?
B3A C1 B1A B5A -3.1(5) . . . 2_556 ?
B3A C1 B2A B1A -142.1(3) . . . . ?
B3A C1 B2A B4A -39.5(3) . . . 2_556 ?
B3A C1 B2A B5A -102.3(3) . . . 2_556 ?
B3A C1 B4A B2A 102.5(3) . . . 2_556 ?
B3A C1 B4A B3A 39.5(3) . . . 2_556 ?
B3A C1 B4A B5A 142.6(2) . . . . ?
B3A C1 B5A B1A 66.0(5) . . . 2_556 ?
B3A C1 B5A B1A 105.8(3) . . . . ?
B3A C1 B5A B2A 3.6(4) . . . 2_556 ?
B3A C1 B5A B4A -36.0(3) . . . . ?
B3A B3A B4A C1 134.7(2) 2_556 . . . ?
B3A B3A B4A B2A 37.6(3) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.4(2) 2_556 . . . ?
B3A B4A B5A C1 96.5(4) 2_556 . . . ?
B3A B4A B5A C1 33.0(2) . . . . ?
B3A B4A B5A B1A -0.8(3) . . . . ?
B3A B4A B5A B1A -64.3(4) . . . 2_556 ?
B3A B4A B5A B1A 62.7(4) 2_556 . . . ?
B3A B4A B5A B1A -0.8(6) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.2(3) . . . 2_556 ?
B3A B4A B5A B2A -37.7(4) 2_556 . . 2_556 ?
B3B C1 C2 C3 -156.1(11) . . . . ?
B3B C1 C2 C6 23.0(11) . . . . ?
B3B C1 B1B B2B 33.4(11) . . . . ?
B3B C1 B1B B4B -4.8(17) . . . 2_556 ?
B3B C1 B1B B5B -69.3(17) . . . 2_556 ?
B3B C1 B1B B5B -108.4(13) . . . . ?
B3B C1 B2B B1B -142.7(11) . . . . ?
B3B C1 B2B B3B -41.5(11) . . . 2_556 ?
B3B C1 B2B B4B -105.2(13) . . . 2_556 ?
B3B C1 B4B B1B 102.3(12) . . . 2_556 ?
B3B C1 B4B B2B 38.5(10) . . . 2_556 ?
B3B C1 B4B B5B 138.7(9) . . . . ?
B3B C1 B5B B1B 99.6(13) . . . . ?
B3B C1 B5B B1B -4(2) . . . 2_556 ?
B3B C1 B5B B4B -41.0(12) . . . . ?
B3B C1 B5B B5B 56(3) . . . 2_556 ?
B3B B2B B3B C1 133.5(8) 2_556 . . . ?
B3B B2B B3B B2B 36.6(17) 2_556 . . 2_556 ?
B3B B2B B3B B4B 100.7(11) 2_556 . . . ?
B3B B3B B4B C1 98.6(19) 2_556 . . . ?
B3B B3B B4B B1B 2(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.3(16) 2_556 . . 2_556 ?
B3B B3B B4B B5B 63(2) 2_556 . . . ?
B3B B4B B5B C1 36.8(8) . . . . ?
B3B B4B B5B B1B 0.2(13) . . . . ?
B3B B4B B5B B1B -100.8(11) . . . 2_556 ?
B3B B4B B5B B5B -66.9(19) . . . 2_556 ?
B4A C1 C2 C3 165.0(3) . . . . ?
B4A C1 C2 C6 -15.9(4) . . . . ?
B4A C1 B1A B1A 2.9(5) . . . 2_556 ?
B4A C1 B1A B2A 105.8(3) . . . . ?
B4A C1 B1A B5A 65.9(5) . . . 2_556 ?
B4A C1 B1A B5A -36.4(3) . . . . ?
B4A C1 B2A B1A -104.7(3) . . . . ?
B4A C1 B2A B3A 37.5(3) . . . . ?
B4A C1 B2A B4A -2.0(3) . . . 2_556 ?
B4A C1 B2A B5A -64.9(4) . . . 2_556 ?
B4A C1 B3A B2A -141.2(2) . . . . ?
B4A C1 B3A B3A -39.6(4) . . . 2_556 ?
B4A C1 B3A B4A -102.2(3) . . . 2_556 ?
B4A C1 B5A B1A 102.0(4) . . . 2_556 ?
B4A C1 B5A B1A 141.9(3) . . . . ?
B4A C1 B5A B2A 39.6(3) . . . 2_556 ?
B4A B2A B3A C1 134.9(3) 2_556 . . . ?
B4A B2A B3A B3A 37.3(4) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.5(3) 2_556 . . . ?
B4A B3A B4A C1 96.7(4) 2_556 . . . ?
B4A B3A B4A B2A -0.4(7) 2_556 . . 2_556 ?
B4A B3A B4A B3A -38.0(4) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.4(4) 2_556 . . . ?
B4B C1 C2 C3 131.1(9) . . . . ?
B4B C1 C2 C6 -49.9(9) . . . . ?
B4B C1 B1B B2B 102.3(9) . . . . ?
B4B C1 B1B B4B 64.2(14) . . . 2_556 ?
B4B C1 B1B B5B -39.5(10) . . . . ?
B4B C1 B1B B5B -0.4(15) . . . 2_556 ?
B4B C1 B2B B1B -106.4(8) . . . . ?
B4B C1 B2B B3B 36.4(11) . . . . ?
B4B C1 B2B B3B -5.1(15) . . . 2_556 ?
B4B C1 B2B B4B -68.8(13) . . . 2_556 ?
B4B C1 B3B B2B -141.7(10) . . . . ?
B4B C1 B3B B2B -39.5(13) . . . 2_556 ?
B4B C1 B3B B3B -100.7(18) . . . 2_556 ?
B4B C1 B5B B1B 36.8(12) . . . 2_556 ?
B4B C1 B5B B1B 140.5(9) . . . . ?
B4B C1 B5B B5B 97.3(18) . . . 2_556 ?
B4B B1B B2B C1 136.6(11) 2_556 . . . ?
B4B B1B B2B B3B 103.1(13) 2_556 . . . ?
B4B B1B B2B B3B 38.3(14) 2_556 . . 2_556 ?
B4B B1B B5B C1 -97.7(14) 2_556 . . . ?
B4B B1B B5B B1B -1(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -63.7(16) 2_556 . . . ?
B4B B1B B5B B5B 36.4(13) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.6(13) 2_556 . . . ?
B4B B2B B3B B2B -1(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -37.9(12) 2_556 . . 2_556 ?
B4B B2B B3B B4B 62.8(16) 2_556 . . . ?
B5A C1 C2 C3 92.8(3) . . . . ?
B5A C1 C2 C6 -88.1(3) . . . . ?
B5A C1 B1A B1A 39.3(4) . . . 2_556 ?
B5A C1 B1A B2A 142.1(3) . . . . ?
B5A C1 B1A B5A 102.2(3) . . . 2_556 ?
B5A C1 B2A B1A -36.4(3) . . . . ?
B5A C1 B2A B3A 105.8(3) . . . . ?
B5A C1 B2A B4A 66.3(4) . . . 2_556 ?
B5A C1 B2A B5A 3.5(3) . . . 2_556 ?
B5A C1 B3A B2A -105.3(3) . . . . ?
B5A C1 B3A B3A -3.8(5) . . . 2_556 ?
B5A C1 B3A B4A 35.8(3) . . . . ?
B5A C1 B3A B4A -66.3(5) . . . 2_556 ?
B5A C1 B4A B2A -40.2(3) . . . 2_556 ?
B5A C1 B4A B3A -142.6(2) . . . . ?
B5A C1 B4A B3A -103.1(4) . . . 2_556 ?
B5A B1A B2A C1 134.4(3) 2_556 . . . ?
B5A B1A B2A C1 33.5(2) . . . . ?
B5A B1A B2A B3A 0.0(3) . . . . ?
B5A B1A B2A B3A 100.9(3) 2_556 . . . ?
B5A B1A B2A B4A -63.7(4) . . . 2_556 ?
B5A B1A B2A B4A 37.2(4) 2_556 . . 2_556 ?
B5A B1A B2A B5A -100.9(3) . . . 2_556 ?
B5A B1A B5A C1 -96.8(4) 2_556 . . . ?
B5A B1A B5A B1A 37.6(5) 2_556 . . 2_556 ?
B5A B1A B5A B2A -0.3(7) 2_556 . . 2_556 ?
B5A B1A B5A B4A -63.1(4) 2_556 . . . ?
B5A B2A B3A C1 97.3(4) 2_556 . . . ?
B5A B2A B3A B3A -0.3(6) 2_556 . . 2_556 ?
B5A B2A B3A B4A -37.6(3) 2_556 . . 2_556 ?
B5A B2A B3A B4A 62.9(4) 2_556 . . . ?
B5B C1 C2 C3 53.4(11) . . . . ?
B5B C1 C2 C6 -127.5(11) . . . . ?
B5B C1 B1B B2B 141.8(9) . . . . ?
B5B C1 B1B B4B 103.7(13) . . . 2_556 ?
B5B C1 B1B B5B 39.1(10) . . . 2_556 ?
B5B C1 B2B B1B -34.4(10) . . . . ?
B5B C1 B2B B3B 108.3(13) . . . . ?
B5B C1 B2B B3B 66.9(17) . . . 2_556 ?
B5B C1 B2B B4B 3.2(16) . . . 2_556 ?
B5B C1 B3B B2B -99.3(13) . . . . ?
B5B C1 B3B B2B 3(2) . . . 2_556 ?
B5B C1 B3B B3B -58(3) . . . 2_556 ?
B5B C1 B3B B4B 42.4(12) . . . . ?
B5B C1 B4B B1B -36.3(10) . . . 2_556 ?
B5B C1 B4B B2B -100.1(12) . . . 2_556 ?
B5B C1 B4B B3B -138.7(9) . . . . ?
B5B B1B B2B C1 33.9(8) . . . . ?
B5B B1B B2B C1 96.0(16) 2_556 . . . ?
B5B B1B B2B B3B 0.4(13) . . . . ?
B5B B1B B2B B3B -2(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 62.5(17) 2_556 . . . ?
B5B B1B B2B B3B -64.4(17) . . . 2_556 ?
B5B B1B B2B B4B -40.6(13) 2_556 . . 2_556 ?
B5B B1B B2B B4B -102.7(12) . . . 2_556 ?
B5B B1B B5B C1 -134.2(8) 2_556 . . . ?
B5B B1B B5B B1B -37.1(16) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.1(10) 2_556 . . . ?

_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 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_02_160_00
_database_code_depnum_ccdc_archive 'CCDC 2449388'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7462(4)
_cell_length_b                   13.2001(3)
_cell_length_c                   17.3014(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.184(2)
_cell_angle_gamma                90
_cell_volume                     4274.65(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    160.03(10)
_cell_measurement_theta_max      71.9850
_cell_measurement_theta_min      4.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57089
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_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            20512
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.411
_diffrn_reflns_theta_min         4.098
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.03(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_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      0.0204692000
_diffrn_orient_matrix_UB_12      -0.0695591000
_diffrn_orient_matrix_UB_13      0.0692229000
_diffrn_orient_matrix_UB_21      -0.0050682000
_diffrn_orient_matrix_UB_22      -0.0928761000
_diffrn_orient_matrix_UB_23      -0.0538829000
_diffrn_orient_matrix_UB_31      0.0795894000
_diffrn_orient_matrix_UB_32      0.0119238000
_diffrn_orient_matrix_UB_33      -0.0161410000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3521
_reflns_number_total             4142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.078
_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)+(0.0727P)²+3.0083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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
 N2B-C15B \\sim N2A-C15A
 with sigma of 0.02
 N2B-C17B \\sim N2A-C16A \\sim N2B-C16B \\sim N2A-C17A
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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) 0.74504(2) 0.01629(12) Uani 1 1 d . . . . .
O1 O 0.44582(7) 0.64962(12) 0.83103(8) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.56524(7) 0.63985(11) 0.83575(8) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85087(11) 0.66143(7) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.56049(7) 0.85913(11) 0.67273(8) 0.0322(3) Uani 1 1 d . . . . .
O5 O 0.24955(9) 1.01060(14) 0.42030(10) 0.0453(4) Uani 1 1 d . . . . .
N1 N 0.31219(9) 0.74871(10) 0.74435(10) 0.0211(4) Uani 1 1 d . . . . .
N2A N 0.2434(7) 0.9861(6) 0.5499(4) 0.0420(18) Uani 0.583(5) 1 d D . P A 1
N2B N 0.2495(10) 1.0204(8) 0.5493(6) 0.050(3) Uani 0.417(5) 1 d D . P A 2
C1 C 0.08290(10) 0.74977(12) 0.74685(12) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.16320(11) 0.74926(12) 0.74515(13) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.20437(9) 0.81907(15) 0.78826(11) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.181973 0.868389 0.818731 0.033 Uiso 1 1 calc R U . . .
C4 C 0.27795(9) 0.81635(15) 0.78654(10) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.305318 0.864324 0.816452 0.031 Uiso 1 1 calc R U . . .
C5 C 0.27303(9) 0.68056(14) 0.70332(10) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.297001 0.631823 0.673776 0.031 Uiso 1 1 calc R U . . .
C6 C 0.19923(9) 0.67805(14) 0.70210(11) 0.0269(4) Uani 1 1 d . . . . .
H6 H 0.173332 0.628442 0.672300 0.032 Uiso 1 1 calc R U . . .
C7 C 0.50488(9) 0.62026(14) 0.86076(10) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.50266(9) 0.55797(14) 0.93289(10) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.44008(10) 0.55253(16) 0.97234(11) 0.0276(4) Uani 1 1 d . . . . .
H9 H 0.398916 0.588612 0.953313 0.033 Uiso 1 1 calc R U . . .
C10 C 0.43719(10) 0.49514(15) 1.03896(11) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.394214 0.491941 1.065483 0.032 Uiso 1 1 calc R U . . .
C11 C 0.50068(10) 0.87970(14) 0.63963(10) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.50039(9) 0.94221(14) 0.56754(10) 0.0216(4) Uani 1 1 d . . . . .
C13 C 0.56407(10) 0.96460(16) 0.53358(11) 0.0284(4) Uani 1 1 d . . . . .
H13 H 0.608080 0.940564 0.556526 0.034 Uiso 1 1 calc R U . . .
C14 C 0.56353(10) 1.02163(16) 0.46666(11) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.607245 1.036313 0.443745 0.035 Uiso 1 1 calc R U . . .
C15A C 0.24993(17) 1.0397(5) 0.4881(3) 0.0366(11) Uani 0.583(5) 1 d D . P A 1
H15A H 0.255739 1.110484 0.495963 0.044 Uiso 0.583(5) 1 calc R U P A 1
C15B C 0.2455(3) 0.9739(6) 0.4838(4) 0.0389(15) Uani 0.417(5) 1 d D . P A 2
H15B H 0.238575 0.902633 0.485696 0.047 Uiso 0.417(5) 1 calc R U P A 2
C16A C 0.2466(5) 1.0277(6) 0.6278(4) 0.069(2) Uani 0.583(5) 1 d D . P A 1
H16A H 0.202773 1.010354 0.653108 0.103 Uiso 0.583(5) 1 calc R U P A 1
H16B H 0.251363 1.101573 0.625224 0.103 Uiso 0.583(5) 1 calc R U P A 1
H16C H 0.287919 0.999352 0.657579 0.103 Uiso 0.583(5) 1 calc R U P A 1
C16B C 0.2404(7) 0.9716(8) 0.6227(6) 0.071(3) Uani 0.417(5) 1 d D . P A 2
H16D H 0.284639 0.977669 0.655367 0.106 Uiso 0.417(5) 1 calc R U P A 2
H16E H 0.229249 0.899796 0.614150 0.106 Uiso 0.417(5) 1 calc R U P A 2
H16F H 0.201216 1.004124 0.648522 0.106 Uiso 0.417(5) 1 calc R U P A 2
C17A C 0.2375(3) 0.8763(4) 0.5435(3) 0.0690(16) Uani 0.583(5) 1 d D . P A 1
H17A H 0.278603 0.844533 0.571297 0.103 Uiso 0.583(5) 1 calc R U P A 1
H17B H 0.236449 0.856701 0.488823 0.103 Uiso 0.583(5) 1 calc R U P A 1
H17C H 0.193356 0.853869 0.566090 0.103 Uiso 0.583(5) 1 calc R U P A 1
C17B C 0.2596(4) 1.1297(6) 0.5508(5) 0.069(2) Uani 0.417(5) 1 d D . P A 2
H17D H 0.259579 1.155482 0.497731 0.103 Uiso 0.417(5) 1 calc R U P A 2
H17E H 0.305323 1.145795 0.578279 0.103 Uiso 0.417(5) 1 calc R U P A 2
H17F H 0.220635 1.161421 0.577608 0.103 Uiso 0.417(5) 1 calc R U P A 2
B1 B 0.04180(11) 0.85909(17) 0.77528(15) 0.0303(5) Uani 1 1 d . . . . .
H1 H 0.070304 0.931129 0.791778 0.036 Uiso 1 1 calc R U . . .
B2 B 0.04730(13) 0.75038(16) 0.83604(15) 0.0297(5) Uani 1 1 d . . . . .
H2 H 0.079480 0.750805 0.892552 0.036 Uiso 1 1 calc R U . . .
B3 B 0.04221(11) 0.64088(17) 0.77526(15) 0.0303(5) Uani 1 1 d . . . . .
H3A H 0.071003 0.569040 0.791673 0.036 Uiso 1 1 calc R U . . .
B4 B 0.03337(11) 0.68281(19) 0.67741(14) 0.0305(5) Uani 1 1 d . . . . .
H4A H 0.056259 0.638493 0.629451 0.037 Uiso 1 1 calc R U . . .
B5 B 0.03394(11) 0.81719(19) 0.67726(14) 0.0308(5) Uani 1 1 d . . . . .
H5A H 0.057393 0.861140 0.629457 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9390(5) 2_656 ?
Zn1 O1 2.0207(13) . ?
Zn1 O2 2.0366(13) 2_656 ?
Zn1 O3 2.0188(13) . ?
Zn1 O4 2.0446(13) 2_656 ?
Zn1 N1 2.0484(18) . ?
O1 C7 1.256(2) . ?
O2 C7 1.261(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.260(2) . ?
O5 C15A 1.234(5) . ?
O5 C15B 1.207(7) . ?
N1 C4 1.340(2) . ?
N1 C5 1.339(2) . ?
N2A C15A 1.293(8) . ?
N2A C16A 1.454(8) . ?
N2A C17A 1.457(9) . ?
N2B C15B 1.287(11) . ?
N2B C16B 1.444(11) . ?
N2B C17B 1.454(11) . ?
C1 C2 1.507(3) . ?
C1 B1 1.720(3) . ?
C1 B2 1.715(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.721(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.392(3) . ?
C2 C6 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.497(2) . ?
C8 C9 1.392(2) . ?
C8 C10 1.393(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(2) . ?
C12 C13 1.391(3) . ?
C12 C14 1.391(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 1.752(4) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.778(3) . ?
B1 B5 1.768(3) 2_556 ?
B1 B5 1.782(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.787(3) . ?
B2 B4 1.760(3) 2_556 ?
B2 B5 1.764(3) 2_556 ?
B3 B3 1.765(4) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.780(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.774(4) . ?
B5 H5A 1.1200 . ?

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 76.86(4) . 2_656 ?
O1 Zn1 O2 90.61(6) . 2_656 ?
O1 Zn1 O4 85.85(7) . 2_656 ?
O1 Zn1 N1 100.71(6) . . ?
O2 Zn1 Zn1 83.11(4) 2_656 2_656 ?
O2 Zn1 O4 163.50(6) 2_656 2_656 ?
O2 Zn1 N1 98.79(6) 2_656 . ?
O3 Zn1 Zn1 79.74(4) . 2_656 ?
O3 Zn1 O1 156.60(6) . . ?
O3 Zn1 O2 86.88(6) . 2_656 ?
O3 Zn1 O4 89.99(6) . 2_656 ?
O3 Zn1 N1 102.67(6) . . ?
O4 Zn1 Zn1 80.39(4) 2_656 2_656 ?
O4 Zn1 N1 97.71(6) 2_656 . ?
N1 Zn1 Zn1 176.98(5) . 2_656 ?
C7 O1 Zn1 131.35(12) . . ?
C7 O2 Zn1 121.84(12) . 2_656 ?
C11 O3 Zn1 127.82(12) . . ?
C11 O4 Zn1 125.27(12) . 2_656 ?
C4 N1 Zn1 120.20(12) . . ?
C4 N1 C5 118.13(16) . . ?
C5 N1 Zn1 121.66(12) . . ?
C15A N2A C16A 123.9(8) . . ?
C15A N2A C17A 119.5(7) . . ?
C16A N2A C17A 116.5(6) . . ?
C15B N2B C16B 123.9(10) . . ?
C15B N2B C17B 119.4(10) . . ?
C16B N2B C17B 116.6(9) . . ?
C2 C1 B1 118.22(14) . . ?
C2 C1 B2 117.16(17) . . ?
C2 C1 B3 117.59(14) . . ?
C2 C1 B4 118.99(16) . . ?
C2 C1 B5 118.90(16) . . ?
B1 C1 B4 113.42(15) . . ?
B1 C1 B5 62.38(13) . . ?
B2 C1 B1 62.36(13) . . ?
B2 C1 B4 114.12(15) . . ?
B2 C1 B5 114.08(15) . . ?
B3 C1 B1 114.10(17) . . ?
B3 C1 B2 62.85(13) . . ?
B3 C1 B4 62.46(13) . . ?
B3 C1 B5 113.97(15) . . ?
B5 C1 B4 62.04(15) . . ?
C3 C2 C1 120.74(17) . . ?
C3 C2 C6 117.47(18) . . ?
C6 C2 C1 121.77(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.71(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.56(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.86(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.26(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.72(17) . . ?
O1 C7 C8 116.51(15) . . ?
O2 C7 C8 117.77(16) . . ?
C9 C8 C7 120.03(16) . . ?
C9 C8 C10 119.39(17) . 5_667 ?
C10 C8 C7 120.58(16) 5_667 . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.68(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.93(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 117.00(16) . . ?
O4 C11 O3 125.60(17) . . ?
O4 C11 C12 117.39(16) . . ?
C13 C12 C11 120.40(16) . . ?
C13 C12 C14 119.11(17) . 5_676 ?
C14 C12 C11 120.48(16) 5_676 . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.23(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.66(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.3(7) . . ?
O5 C15A H15A 115.8 . . ?
N2A C15A H15A 115.8 . . ?
O5 C15B N2B 127.3(9) . . ?
O5 C15B H15B 116.4 . . ?
N2B C15B H15B 116.4 . . ?
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 124.8 . . ?
C1 B1 B2 58.67(13) . . ?
C1 B1 B5 104.73(16) . 2_556 ?
C1 B1 B5 58.82(13) . . ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.42(14) 2_556 . ?
B1 B1 B5 60.03(15) 2_556 . ?
B1 B1 B5 60.83(14) 2_556 2_556 ?
B2 B1 H1 121.5 . . ?
B2 B1 B5 108.13(16) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.65(14) 2_556 . ?
B5 B1 B5 108.59(16) 2_556 . ?
C1 B2 B1 58.97(12) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.49(12) . . ?
C1 B2 B4 104.66(16) . 2_556 ?
C1 B2 B5 105.14(16) . 2_556 ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 107.78(18) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 108.03(16) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.66(13) 2_556 . ?
B4 B2 B5 60.45(15) 2_556 2_556 ?
B5 B2 B1 59.88(13) 2_556 . ?
B5 B2 H2 122.0 2_556 . ?
B5 B2 B3 108.07(17) 2_556 . ?
C1 B3 B2 58.65(13) . . ?
C1 B3 B3 105.03(14) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 59.02(13) . . ?
C1 B3 B4 104.59(16) . 2_556 ?
B2 B3 H3A 121.8 . . ?
B3 B3 B2 107.98(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.70(15) 2_556 . ?
B4 B3 B2 107.90(16) . . ?
B4 B3 B2 59.41(14) 2_556 . ?
B4 B3 B3 60.58(14) 2_556 2_556 ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 108.01(16) 2_556 . ?
C1 B4 B2 104.97(16) . 2_556 ?
C1 B4 B3 104.66(16) . 2_556 ?
C1 B4 B3 58.52(12) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 58.97(11) . . ?
B2 B4 B3 108.49(16) 2_556 . ?
B2 B4 B3 60.93(12) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.88(12) 2_556 . ?
B3 B4 B3 59.72(15) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.63(14) 2_556 . ?
B5 B4 B3 108.18(15) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.80(12) . . ?
C1 B5 B1 104.34(16) . 2_556 ?
C1 B5 B2 104.82(16) . 2_556 ?
C1 B5 B4 58.99(11) . . ?
C1 B5 H5A 124.6 . . ?
B1 B5 B1 59.14(15) 2_556 . ?
B1 B5 B4 107.89(14) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.8 . . ?
B2 B5 B1 60.47(13) 2_556 2_556 ?
B2 B5 B1 107.73(16) 2_556 . ?
B2 B5 B4 59.67(12) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.01(15) . . ?
B4 B5 H5A 121.4 . . ?

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 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.02(13) . . . . ?
Zn1 O2 C7 O1 13.8(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.18(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.1(3) . . . . ?
Zn1 O3 C11 C12 169.83(12) . . . . ?
Zn1 O4 C11 O3 14.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.42(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.89(15) . . . . ?
Zn1 N1 C5 C6 179.70(14) . . . . ?
O1 C7 C8 C9 -13.1(3) . . . . ?
O1 C7 C8 C10 166.73(18) . . . 5_667 ?
O2 C7 C8 C9 165.96(18) . . . . ?
O2 C7 C8 C10 -14.2(3) . . . 5_667 ?
O3 C11 C12 C13 -170.72(18) . . . . ?
O3 C11 C12 C14 9.0(3) . . . 5_676 ?
O4 C11 C12 C13 8.3(3) . . . . ?
O4 C11 C12 C14 -171.98(18) . . . 5_676 ?
N1 C5 C6 C2 0.1(3) . . . . ?
C1 C2 C3 C4 179.21(18) . . . . ?
C1 C2 C6 C5 -179.35(18) . . . . ?
C1 B1 B2 B3 -33.56(15) . . . . ?
C1 B1 B2 B4 -96.59(17) . . . 2_556 ?
C1 B1 B2 B5 -134.54(16) . . . 2_556 ?
C1 B1 B5 B1 134.37(13) . . . 2_556 ?
C1 B1 B5 B2 96.91(17) . . . 2_556 ?
C1 B1 B5 B4 33.88(12) . . . . ?
C1 B2 B3 B3 -97.0(2) . . . 2_556 ?
C1 B2 B3 B4 -134.65(16) . . . 2_556 ?
C1 B2 B3 B4 -33.90(14) . . . . ?
C1 B3 B4 B2 -96.57(17) . . . 2_556 ?
C1 B3 B4 B3 -134.52(13) . . . 2_556 ?
C1 B3 B4 B5 -33.13(12) . . . . ?
C1 B4 B5 B1 -96.30(17) . . . 2_556 ?
C1 B4 B5 B1 -33.81(13) . . . . ?
C1 B4 B5 B2 -134.22(18) . . . 2_556 ?
C2 C1 B1 B1 149.65(19) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.8(2) . . . . ?
C2 C1 B1 B5 -147.17(18) . . . 2_556 ?
C2 C1 B2 B1 109.35(16) . . . . ?
C2 C1 B2 B3 -108.78(16) . . . . ?
C2 C1 B2 B4 -148.18(15) . . . 2_556 ?
C2 C1 B2 B5 149.04(15) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.74(19) . . . 2_556 ?
C2 C1 B3 B4 -110.14(19) . . . . ?
C2 C1 B3 B4 147.37(18) . . . 2_556 ?
C2 C1 B4 B2 -149.26(16) . . . 2_556 ?
C2 C1 B4 B3 147.48(16) . . . 2_556 ?
C2 C1 B4 B3 107.95(17) . . . . ?
C2 C1 B4 B5 -109.35(18) . . . . ?
C2 C1 B5 B1 -108.71(17) . . . . ?
C2 C1 B5 B1 -148.01(16) . . . 2_556 ?
C2 C1 B5 B2 149.28(16) . . . 2_556 ?
C2 C1 B5 B4 109.50(18) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.7(3) . . . . ?
C4 N1 C5 C6 0.8(3) . . . . ?
C5 N1 C4 C3 -1.0(3) . . . . ?
C6 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 179.87(18) . . . . ?
C8 C9 C10 C8 0.0(3) . . . 5_667 ?
C10 C8 C9 C10 0.0(3) 5_667 . . . ?
C11 C12 C13 C14 179.46(19) . . . . ?
C12 C13 C14 C12 0.3(4) . . . 5_676 ?
C14 C12 C13 C14 -0.3(3) 5_676 . . . ?
C16A N2A C15A O5 178.2(8) . . . . ?
C16B N2B C15B O5 176.6(12) . . . . ?
C17A N2A C15A O5 2.7(15) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.36(19) . . . . ?
B1 C1 B2 B3 141.87(17) . . . . ?
B1 C1 B2 B4 102.48(17) . . . 2_556 ?
B1 C1 B2 B5 39.69(14) . . . 2_556 ?
B1 C1 B3 B2 -36.81(18) . . . . ?
B1 C1 B3 B3 65.3(3) . . . 2_556 ?
B1 C1 B3 B4 104.94(18) . . . . ?
B1 C1 B3 B4 2.5(2) . . . 2_556 ?
B1 C1 B4 B2 -3.2(2) . . . 2_556 ?
B1 C1 B4 B3 -106.02(19) . . . . ?
B1 C1 B4 B3 -66.5(2) . . . 2_556 ?
B1 C1 B4 B5 36.68(14) . . . . ?
B1 C1 B5 B1 -39.30(14) . . . 2_556 ?
B1 C1 B5 B2 -102.00(16) . . . 2_556 ?
B1 C1 B5 B4 -141.79(14) . . . . ?
B1 B1 B2 C1 96.76(19) 2_556 . . . ?
B1 B1 B2 B3 63.2(2) 2_556 . . . ?
B1 B1 B2 B4 0.2(2) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.78(18) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.37(13) 2_556 . . . ?
B1 B1 B5 B2 -37.46(12) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.49(12) 2_556 . . . ?
B1 B2 B3 C1 33.75(15) . . . . ?
B1 B2 B3 B3 -63.2(2) . . . 2_556 ?
B1 B2 B3 B4 -0.1(2) . . . . ?
B1 B2 B3 B4 -100.89(18) . . . 2_556 ?
B2 C1 C2 C3 -50.5(2) . . . . ?
B2 C1 C2 C6 128.1(2) . . . . ?
B2 C1 B1 B1 -102.68(19) . . . 2_556 ?
B2 C1 B1 B5 -142.56(16) . . . . ?
B2 C1 B1 B5 -39.49(15) . . . 2_556 ?
B2 C1 B3 B3 102.16(19) . . . 2_556 ?
B2 C1 B3 B4 39.26(15) . . . 2_556 ?
B2 C1 B3 B4 141.75(16) . . . . ?
B2 C1 B4 B2 65.66(18) . . . 2_556 ?
B2 C1 B4 B3 -37.13(15) . . . . ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B5 105.58(16) . . . . ?
B2 C1 B5 B1 36.15(15) . . . . ?
B2 C1 B5 B1 -3.2(2) . . . 2_556 ?
B2 C1 B5 B2 -65.86(18) . . . 2_556 ?
B2 C1 B5 B4 -105.64(16) . . . . ?
B2 B1 B5 C1 -33.12(14) . . . . ?
B2 B1 B5 B1 101.25(16) . . . 2_556 ?
B2 B1 B5 B2 63.8(2) . . . 2_556 ?
B2 B1 B5 B4 0.76(18) . . . . ?
B2 B3 B4 C1 33.75(14) . . . . ?
B2 B3 B4 B2 -62.8(2) . . . 2_556 ?
B2 B3 B4 B3 -100.77(16) . . . 2_556 ?
B2 B3 B4 B5 0.62(18) . . . . ?
B2 B4 B5 C1 134.22(18) 2_556 . . . ?
B2 B4 B5 B1 100.41(17) 2_556 . . . ?
B2 B4 B5 B1 37.92(15) 2_556 . . 2_556 ?
B3 C1 C2 C3 -122.4(2) . . . . ?
B3 C1 C2 C6 56.2(3) . . . . ?
B3 C1 B1 B1 -65.7(3) . . . 2_556 ?
B3 C1 B1 B2 37.01(18) . . . . ?
B3 C1 B1 B5 -2.5(2) . . . 2_556 ?
B3 C1 B1 B5 -105.55(18) . . . . ?
B3 C1 B2 B1 -141.87(17) . . . . ?
B3 C1 B2 B4 -39.39(14) . . . 2_556 ?
B3 C1 B2 B5 -102.18(17) . . . 2_556 ?
B3 C1 B4 B2 102.78(17) . . . 2_556 ?
B3 C1 B4 B3 39.53(14) . . . 2_556 ?
B3 C1 B4 B5 142.70(14) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B1 105.77(19) . . . . ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -36.01(14) . . . . ?
B3 B3 B4 C1 134.52(13) 2_556 . . . ?
B3 B3 B4 B2 37.95(12) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.39(12) 2_556 . . . ?
B3 B4 B5 C1 96.25(18) 2_556 . . . ?
B3 B4 B5 C1 32.95(13) . . . . ?
B3 B4 B5 B1 -0.86(16) . . . . ?
B3 B4 B5 B1 -0.05(18) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.35(18) . . . 2_556 ?
B3 B4 B5 B1 62.44(18) 2_556 . . . ?
B3 B4 B5 B2 -37.97(15) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.27(17) . . . 2_556 ?
B4 C1 C2 C3 165.49(18) . . . . ?
B4 C1 C2 C6 -15.9(3) . . . . ?
B4 C1 B1 B1 3.3(2) . . . 2_556 ?
B4 C1 B1 B2 106.01(18) . . . . ?
B4 C1 B1 B5 66.5(2) . . . 2_556 ?
B4 C1 B1 B5 -36.55(16) . . . . ?
B4 C1 B2 B1 -104.90(17) . . . . ?
B4 C1 B2 B3 36.97(15) . . . . ?
B4 C1 B2 B4 -2.42(18) . . . 2_556 ?
B4 C1 B2 B5 -65.21(19) . . . 2_556 ?
B4 C1 B3 B2 -141.75(16) . . . . ?
B4 C1 B3 B3 -39.60(17) . . . 2_556 ?
B4 C1 B3 B4 -102.49(16) . . . 2_556 ?
B4 C1 B5 B1 141.79(14) . . . . ?
B4 C1 B5 B1 102.49(16) . . . 2_556 ?
B4 C1 B5 B2 39.78(16) . . . 2_556 ?
B4 B2 B3 C1 134.65(16) 2_556 . . . ?
B4 B2 B3 B3 37.66(18) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.75(16) 2_556 . . . ?
B4 B3 B4 C1 96.54(16) 2_556 . . . ?
B4 B3 B4 B2 0.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.41(17) 2_556 . . . ?
B5 C1 C2 C3 93.3(2) . . . . ?
B5 C1 C2 C6 -88.1(2) . . . . ?
B5 C1 B1 B1 39.88(17) . . . 2_556 ?
B5 C1 B1 B2 142.56(16) . . . . ?
B5 C1 B1 B5 103.07(16) . . . 2_556 ?
B5 C1 B2 B1 -36.16(15) . . . . ?
B5 C1 B2 B3 105.71(17) . . . . ?
B5 C1 B2 B4 66.32(19) . . . 2_556 ?
B5 C1 B2 B5 3.54(18) . . . 2_556 ?
B5 C1 B3 B2 -105.90(18) . . . . ?
B5 C1 B3 B3 -3.7(2) . . . 2_556 ?
B5 C1 B3 B4 -66.6(2) . . . 2_556 ?
B5 C1 B3 B4 35.86(16) . . . . ?
B5 C1 B4 B2 -39.92(16) . . . 2_556 ?
B5 C1 B4 B3 -142.70(14) . . . . ?
B5 C1 B4 B3 -103.17(16) . . . 2_556 ?
B5 B1 B2 C1 134.54(16) 2_556 . . . ?
B5 B1 B2 C1 33.18(14) . . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B3 100.98(18) 2_556 . . . ?
B5 B1 B2 B4 37.95(15) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.4(2) . . . 2_556 ?
B5 B1 B2 B5 -101.36(16) . . . 2_556 ?
B5 B1 B5 C1 -96.32(16) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.6(2) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.44(17) 2_556 . . . ?
B5 B2 B3 C1 97.03(17) 2_556 . . . ?
B5 B2 B3 B3 0.0(2) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.1(2) 2_556 . . . ?
B5 B2 B3 B4 -37.62(15) 2_556 . . 2_556 ?

_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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_21_350_00
_database_code_depnum_ccdc_archive 'CCDC 2449407'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7603(4)
_cell_length_b                   13.4307(4)
_cell_length_c                   17.1661(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.022(2)
_cell_angle_gamma                90
_cell_volume                     4324.55(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4563
_cell_measurement_temperature    350.00(10)
_cell_measurement_theta_max      71.5920
_cell_measurement_theta_min      4.6810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63665
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20018
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.379
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_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      -0.0206186000
_diffrn_orient_matrix_UB_12      -0.0823189000
_diffrn_orient_matrix_UB_13      -0.0587314000
_diffrn_orient_matrix_UB_21      0.0065658000
_diffrn_orient_matrix_UB_22      -0.0784619000
_diffrn_orient_matrix_UB_23      0.0652334000
_diffrn_orient_matrix_UB_31      -0.0792023000
_diffrn_orient_matrix_UB_32      0.0147702000
_diffrn_orient_matrix_UB_33      0.0190007000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2959
_reflns_number_total             4181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.050
_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)+(0.0801P)²+0.5506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42176(2) 0.74988(2) 0.74846(2) 0.03616(14) Uani 1 1 d . . . . .
O1 O 0.44328(8) 0.64979(13) 0.83398(9) 0.0615(4) Uani 1 1 d . . . . .
O2 O 0.56241(8) 0.64291(13) 0.83349(9) 0.0592(4) Uani 1 1 d . . . . .
O3 O 0.44188(8) 0.85078(13) 0.66395(9) 0.0597(4) Uani 1 1 d . . . . .
O4 O 0.56104(8) 0.85650(13) 0.66892(9) 0.0601(4) Uani 1 1 d . . . . .
O5 O 0.24975(14) 1.0022(2) 0.41894(16) 0.1056(8) Uani 1 1 d . . . . .
N1 N 0.31217(10) 0.74966(12) 0.74820(12) 0.0441(4) Uani 1 1 d . . . . .
N2A N 0.2459(10) 0.9798(8) 0.5488(6) 0.100(3) Uani 0.535(6) 1 d D . P A 1
N2B N 0.2523(11) 1.0230(10) 0.5494(7) 0.102(3) Uani 0.465(6) 1 d D . P A 2
C1 C 0.08289(10) 0.75000(14) 0.74898(13) 0.0468(6) Uani 1 1 d . . . . .
C2 C 0.16346(13) 0.74997(14) 0.74856(15) 0.0470(5) Uani 1 1 d . . . . .
C3 C 0.20285(10) 0.81803(19) 0.79160(14) 0.0591(6) Uani 1 1 d . . . . .
H3 H 0.179956 0.865514 0.821643 0.071 Uiso 1 1 calc R U . . .
C4 C 0.27612(9) 0.81524(18) 0.78981(13) 0.0560(6) Uani 1 1 d . . . . .
H4 H 0.301659 0.861646 0.819250 0.067 Uiso 1 1 calc R U . . .
C5 C 0.27461(10) 0.68397(19) 0.70651(14) 0.0565(6) Uani 1 1 d . . . . .
H5 H 0.299084 0.637681 0.676845 0.068 Uiso 1 1 calc R U . . .
C6 C 0.20155(10) 0.68122(19) 0.70520(14) 0.0577(6) Uani 1 1 d . . . . .
H6 H 0.177542 0.633595 0.675435 0.069 Uiso 1 1 calc R U . . .
C7 C 0.50252(11) 0.62169(16) 0.86110(11) 0.0466(5) Uani 1 1 d . . . . .
C8 C 0.50159(10) 0.55836(16) 0.93291(11) 0.0449(5) Uani 1 1 d . . . . .
C9 C 0.43860(12) 0.5418(2) 0.97145(15) 0.0656(7) Uani 1 1 d . . . . .
H9 H 0.396513 0.569827 0.952203 0.079 Uiso 1 1 calc R U . . .
C10 C 0.43726(12) 0.4845(2) 1.03790(14) 0.0626(7) Uani 1 1 d . . . . .
H10 H 0.394412 0.474765 1.063232 0.075 Uiso 1 1 calc R U . . .
C11 C 0.50150(11) 0.87825(16) 0.63915(11) 0.0472(5) Uani 1 1 d . . . . .
C12 C 0.50067(10) 0.94159(16) 0.56719(11) 0.0445(4) Uani 1 1 d . . . . .
C13 C 0.56329(12) 0.9760(2) 0.53638(15) 0.0660(7) Uani 1 1 d . . . . .
H13 H 0.606554 0.960379 0.560696 0.079 Uiso 1 1 calc R U . . .
C14 C 0.56238(12) 1.0333(2) 0.46980(15) 0.0667(7) Uani 1 1 d . . . . .
H14 H 0.605210 1.055430 0.449523 0.080 Uiso 1 1 calc R U . . .
C15A C 0.2511(4) 1.0329(8) 0.4864(5) 0.086(2) Uani 0.535(6) 1 d D . P A 1
H15A H 0.256542 1.101173 0.493198 0.103 Uiso 0.535(6) 1 calc R U P A 1
C15B C 0.2473(4) 0.9708(9) 0.4856(6) 0.083(2) Uani 0.465(6) 1 d D . P A 2
H15B H 0.241125 0.902541 0.491380 0.099 Uiso 0.465(6) 1 calc R U P A 2
C16A C 0.2563(11) 1.0197(18) 0.6270(8) 0.171(8) Uani 0.535(6) 1 d D . P A 1
H16A H 0.216055 1.002806 0.658144 0.256 Uiso 0.535(6) 1 calc R U P A 1
H16B H 0.260900 1.090780 0.624360 0.256 Uiso 0.535(6) 1 calc R U P A 1
H16C H 0.298778 0.991735 0.650037 0.256 Uiso 0.535(6) 1 calc R U P A 1
C16B C 0.2389(13) 0.980(2) 0.6259(10) 0.182(10) Uani 0.465(6) 1 d D . P A 2
H16D H 0.278336 0.994106 0.660556 0.273 Uiso 0.465(6) 1 calc R U P A 2
H16E H 0.233637 0.908819 0.620933 0.273 Uiso 0.465(6) 1 calc R U P A 2
H16F H 0.196101 1.007540 0.646505 0.273 Uiso 0.465(6) 1 calc R U P A 2
C17A C 0.2387(4) 0.8738(7) 0.5417(7) 0.148(4) Uani 0.535(6) 1 d D . P A 1
H17A H 0.268119 0.841835 0.580612 0.222 Uiso 0.535(6) 1 calc R U P A 1
H17B H 0.253405 0.853321 0.490878 0.222 Uiso 0.535(6) 1 calc R U P A 1
H17C H 0.189836 0.855370 0.548905 0.222 Uiso 0.535(6) 1 calc R U P A 1
C17B C 0.2604(5) 1.1291(8) 0.5447(8) 0.149(4) Uani 0.465(6) 1 d D . P A 2
H17D H 0.257891 1.149498 0.491172 0.223 Uiso 0.465(6) 1 calc R U P A 2
H17E H 0.305777 1.147901 0.566943 0.223 Uiso 0.465(6) 1 calc R U P A 2
H17F H 0.223010 1.160802 0.573010 0.223 Uiso 0.465(6) 1 calc R U P A 2
B1A B 0.0406(3) 0.8570(5) 0.7763(6) 0.067(2) Uani 0.657(13) 1 d . . P B 3
H1A H 0.067849 0.926367 0.793209 0.080 Uiso 0.657(13) 1 calc R U P B 3
B1B B 0.0383(6) 0.8113(12) 0.8209(9) 0.062(3) Uani 0.343(13) 1 d . . P B 4
H1B H 0.064749 0.852399 0.868745 0.074 Uiso 0.343(13) 1 calc R U P B 4
B2A B 0.0428(3) 0.7513(7) 0.8361(3) 0.066(2) Uani 0.657(13) 1 d . . P B 3
H2A H 0.071708 0.751505 0.892381 0.079 Uiso 0.657(13) 1 calc R U P B 3
B2B B 0.0385(5) 0.6827(12) 0.8198(8) 0.062(3) Uani 0.343(13) 1 d . . P B 4
H2B H 0.065690 0.639257 0.865794 0.074 Uiso 0.343(13) 1 calc R U P B 4
B3A B 0.0411(3) 0.6448(5) 0.7751(6) 0.066(2) Uani 0.657(13) 1 d . . P B 3
H3A H 0.068755 0.575104 0.790536 0.079 Uiso 0.657(13) 1 calc R U P B 3
B3B B 0.0393(5) 0.6430(10) 0.7214(12) 0.065(4) Uani 0.343(13) 1 d . . P B 4
H3B H 0.065560 0.573969 0.702690 0.078 Uiso 0.343(13) 1 calc R U P B 4
B4A B 0.0361(3) 0.6873(7) 0.6772(5) 0.068(2) Uani 0.657(13) 1 d . . P B 3
H4A H 0.060243 0.646021 0.629073 0.082 Uiso 0.657(13) 1 calc R U P B 3
B4B B 0.0405(5) 0.7478(13) 0.6642(7) 0.065(4) Uani 0.343(13) 1 d . . P B 4
H4B H 0.067649 0.747659 0.607893 0.078 Uiso 0.343(13) 1 calc R U P B 4
B5A B 0.0374(3) 0.8163(7) 0.6782(5) 0.069(2) Uani 0.657(13) 1 d . . P B 3
H5A H 0.063016 0.858897 0.631615 0.082 Uiso 0.657(13) 1 calc R U P B 3
B5B B 0.0401(5) 0.8535(9) 0.7238(12) 0.065(4) Uani 0.343(13) 1 d . . P B 4
H5B H 0.066718 0.923222 0.707452 0.078 Uiso 0.343(13) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9351(5) 2_656 ?
Zn1 O1 2.0259(15) . ?
Zn1 O2 2.0360(15) 2_656 ?
Zn1 O3 2.0256(15) . ?
Zn1 O4 2.0372(15) 2_656 ?
Zn1 N1 2.056(2) . ?
O1 C7 1.255(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.254(2) . ?
O5 C15A 1.228(10) . ?
O5 C15B 1.221(11) . ?
N1 C4 1.327(3) . ?
N1 C5 1.330(3) . ?
N2A C15A 1.292(10) . ?
N2A C16A 1.455(13) . ?
N2A C17A 1.435(11) . ?
N2B C15B 1.302(12) . ?
N2B C16B 1.463(14) . ?
N2B C17B 1.436(12) . ?
C1 C2 1.512(3) . ?
C1 B1A 1.711(6) . ?
C1 B1B 1.714(11) . ?
C1 B2A 1.686(6) . ?
C1 B2B 1.738(10) . ?
C1 B3A 1.680(5) . ?
C1 B3B 1.716(10) . ?
C1 B4A 1.720(6) . ?
C1 B4B 1.647(12) . ?
C1 B5A 1.721(6) . ?
C1 B5B 1.659(11) . ?
C2 C3 1.381(3) . ?
C2 C6 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.371(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.498(3) . ?
C8 C9 1.383(3) . ?
C8 C10 1.370(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.500(3) . ?
C12 C13 1.377(3) . ?
C12 C14 1.374(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.378(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 . ?
B1A B1A 1.756(14) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.752(9) . ?
B1A B5A 1.770(9) . ?
B1A B5A 1.758(12) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.727(18) . ?
B1B B4B 1.73(2) 2_556 ?
B1B B5B 1.74(2) 2_556 ?
B1B B5B 1.761(17) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.773(9) . ?
B2A B4A 1.722(11) 2_556 ?
B2A B5A 1.753(11) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.771(17) . ?
B2B B3B 1.70(2) 2_556 ?
B2B B4B 1.747(18) 2_556 ?
B3A B3A 1.754(14) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.771(12) 2_556 ?
B3A B4A 1.775(10) . ?
B3B B3B 1.79(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.717(18) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.733(11) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.751(18) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.77(2) 2_556 ?
B5B H5B 1.1000 . ?

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 78.50(5) . 2_656 ?
O1 Zn1 O2 90.16(7) . 2_656 ?
O1 Zn1 O4 86.26(8) . 2_656 ?
O1 Zn1 N1 100.77(7) . . ?
O2 Zn1 Zn1 81.62(5) 2_656 2_656 ?
O2 Zn1 O4 162.50(7) 2_656 2_656 ?
O2 Zn1 N1 98.96(7) 2_656 . ?
O3 Zn1 Zn1 79.27(5) . 2_656 ?
O3 Zn1 O1 157.77(7) . . ?
O3 Zn1 O2 86.90(8) . 2_656 ?
O3 Zn1 O4 89.95(7) . 2_656 ?
O3 Zn1 N1 101.45(7) . . ?
O4 Zn1 Zn1 80.88(5) 2_656 2_656 ?
O4 Zn1 N1 98.54(7) 2_656 . ?
N1 Zn1 Zn1 179.09(6) . 2_656 ?
C7 O1 Zn1 129.18(14) . . ?
C7 O2 Zn1 124.17(14) . 2_656 ?
C11 O3 Zn1 128.03(14) . . ?
C11 O4 Zn1 125.18(14) . 2_656 ?
C4 N1 Zn1 121.14(14) . . ?
C4 N1 C5 117.38(18) . . ?
C5 N1 Zn1 121.48(14) . . ?
C15A N2A C16A 123.4(15) . . ?
C15A N2A C17A 119.1(11) . . ?
C17A N2A C16A 117.0(12) . . ?
C15B N2B C16B 122.0(17) . . ?
C15B N2B C17B 119.6(13) . . ?
C17B N2B C16B 117.7(14) . . ?
C2 C1 B1A 118.1(2) . . ?
C2 C1 B1B 120.3(4) . . ?
C2 C1 B2A 117.8(2) . . ?
C2 C1 B2B 119.6(4) . . ?
C2 C1 B3A 118.2(2) . . ?
C2 C1 B3B 118.0(4) . . ?
C2 C1 B4A 119.6(2) . . ?
C2 C1 B4B 117.6(4) . . ?
C2 C1 B5A 118.7(2) . . ?
C2 C1 B5B 118.6(4) . . ?
B1A C1 B4A 111.9(3) . . ?
B1A C1 B5A 62.1(3) . . ?
B1B C1 B2B 60.0(7) . . ?
B1B C1 B3B 111.4(6) . . ?
B2A C1 B1A 62.1(3) . . ?
B2A C1 B4A 114.2(3) . . ?
B2A C1 B5A 113.4(3) . . ?
B3A C1 B1A 114.4(4) . . ?
B3A C1 B2A 63.6(4) . . ?
B3A C1 B4A 62.9(3) . . ?
B3A C1 B5A 113.3(3) . . ?
B3B C1 B2B 61.7(6) . . ?
B4A C1 B5A 60.5(4) . . ?
B4B C1 B1B 114.3(6) . . ?
B4B C1 B2B 112.3(5) . . ?
B4B C1 B3B 61.4(6) . . ?
B4B C1 B5B 64.0(7) . . ?
B5B C1 B1B 62.9(6) . . ?
B5B C1 B2B 112.5(6) . . ?
B5B C1 B3B 113.9(7) . . ?
C3 C2 C1 121.51(19) . . ?
C3 C2 C6 116.8(2) . . ?
C6 C2 C1 121.73(19) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.3(2) . . ?
N1 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.1(2) . . ?
C6 C5 H5 118.4 . . ?
C2 C6 H6 120.1 . . ?
C5 C6 C2 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 O2 125.60(19) . . ?
O1 C7 C8 116.91(17) . . ?
O2 C7 C8 117.49(18) . . ?
C9 C8 C7 120.50(18) . . ?
C10 C8 C7 121.16(18) 5_667 . ?
C10 C8 C9 118.3(2) 5_667 . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C10 C9 120.7(2) 5_667 . ?
C8 C10 H10 119.7 5_667 . ?
C9 C10 H10 119.7 . . ?
O3 C11 C12 116.63(18) . . ?
O4 C11 O3 125.73(19) . . ?
O4 C11 C12 117.63(18) . . ?
C13 C12 C11 120.68(18) . . ?
C14 C12 C11 121.06(18) 5_676 . ?
C14 C12 C13 118.3(2) 5_676 . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C14 C13 121.2(2) 5_676 . ?
C12 C14 H14 119.4 5_676 . ?
C13 C14 H14 119.4 . . ?
O5 C15A N2A 126.6(12) . . ?
O5 C15A H15A 116.7 . . ?
N2A C15A H15A 116.7 . . ?
O5 C15B N2B 126.8(14) . . ?
O5 C15B H15B 116.6 . . ?
N2B C15B H15B 116.6 . . ?
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 B1A B1A 105.2(5) . 2_556 ?
C1 B1A H1A 124.6 . . ?
C1 B1A B2A 58.3(3) . . ?
C1 B1A B5A 104.8(6) . 2_556 ?
C1 B1A B5A 59.2(3) . . ?
B1A B1A H1A 122.1 2_556 . ?
B1A B1A B5A 59.8(6) 2_556 . ?
B2A B1A H1A 121.7 . . ?
B2A B1A B5A 107.9(4) . . ?
B5A B1A H1A 121.4 . . ?
B5A B1A H1A 122.2 2_556 . ?
B5A B1A B5A 108.3(4) 2_556 . ?
C1 B1B H1B 124.0 . . ?
C1 B1B B2B 60.7(5) . . ?
C1 B1B B4B 107.4(9) . 2_556 ?
C1 B1B B5B 104.9(10) . 2_556 ?
C1 B1B B5B 57.0(5) . . ?
B2B B1B H1B 120.6 . . ?
B2B B1B B5B 108.1(8) . . ?
B2B B1B B5B 108.8(8) . 2_556 ?
B4B B1B H1B 120.8 2_556 . ?
B4B B1B B5B 109.2(8) 2_556 . ?
B4B B1B B5B 60.6(6) 2_556 2_556 ?
B5B B1B H1B 121.9 . . ?
B5B B1B H1B 122.1 2_556 . ?
B5B B1B B5B 60.5(11) 2_556 . ?
C1 B2A B1A 59.7(3) . . ?
C1 B2A H2A 123.9 . . ?
C1 B2A B3A 58.1(3) . . ?
C1 B2A B4A 105.9(5) . 2_556 ?
C1 B2A B5A 106.1(5) . 2_556 ?
B1A B2A H2A 121.3 . . ?
B1A B2A B3A 107.9(5) . . ?
B3A B2A H2A 121.6 . . ?
B4A B2A B1A 108.4(4) 2_556 . ?
B4A B2A H2A 121.8 2_556 . ?
B4A B2A B3A 60.9(6) 2_556 . ?
B5A B2A H2A 122.0 2_556 . ?
B5A B2A B3A 108.3(4) 2_556 . ?
C1 B2B H2B 123.8 . . ?
C1 B2B B3B 58.5(5) . . ?
C1 B2B B4B 105.6(9) . 2_556 ?
B1B B2B C1 59.3(6) . . ?
B1B B2B H2B 121.6 . . ?
B1B B2B B3B 108.2(9) . . ?
B3B B2B C1 106.9(10) 2_556 . ?
B3B B2B B1B 108.5(8) 2_556 . ?
B3B B2B H2B 121.1 2_556 . ?
B3B B2B H2B 120.9 . . ?
B3B B2B B3B 62.0(12) 2_556 . ?
B4B B2B H2B 122.4 2_556 . ?
B4B B2B B3B 108.8(8) 2_556 . ?
C1 B3A B2A 58.4(3) . . ?
C1 B3A B3A 106.2(5) . 2_556 ?
C1 B3A H3A 124.1 . . ?
C1 B3A B4A 103.9(5) . 2_556 ?
C1 B3A B4A 59.6(3) . . ?
B2A B3A H3A 122.7 . . ?
B2A B3A B4A 107.4(4) . . ?
B3A B3A B2A 107.2(3) 2_556 . ?
B3A B3A H3A 121.7 2_556 . ?
B3A B3A B4A 60.3(7) 2_556 . ?
B4A B3A B2A 58.1(6) 2_556 . ?
B4A B3A H3A 121.3 . . ?
B4A B3A H3A 123.2 2_556 . ?
B4A B3A B4A 107.6(4) 2_556 . ?
C1 B3B B2B 59.8(5) . . ?
C1 B3B B3B 104.0(10) . 2_556 ?
C1 B3B H3B 125.0 . . ?
C1 B3B B4B 57.3(6) . . ?
B2B B3B C1 104.7(10) 2_556 . ?
B2B B3B B2B 106.3(8) 2_556 . ?
B2B B3B H3B 123.0 . . ?
B2B B3B H3B 121.9 2_556 . ?
B2B B3B B4B 61.5(11) 2_556 . ?
B3B B3B H3B 122.6 2_556 . ?
B4B B3B B2B 107.4(8) . . ?
B4B B3B H3B 120.9 . . ?
C1 B4A B2A 106.1(5) . 2_556 ?
C1 B4A B3A 103.8(5) . 2_556 ?
C1 B4A B3A 57.4(3) . . ?
C1 B4A H4A 124.9 . . ?
C1 B4A B5A 59.8(3) . . ?
B2A B4A B3A 108.5(4) 2_556 . ?
B2A B4A H4A 121.1 2_556 . ?
B2A B4A B5A 61.0(6) 2_556 . ?
B3A B4A B3A 59.3(6) 2_556 . ?
B3A B4A H4A 122.4 2_556 . ?
B3A B4A H4A 122.2 . . ?
B5A B4A B3A 108.2(5) . . ?
B5A B4A H4A 120.4 . . ?
C1 B4B B1B 105.1(10) . 2_556 ?
C1 B4B B2B 105.5(9) . 2_556 ?
C1 B4B B3B 61.3(6) . . ?
C1 B4B H4B 123.5 . . ?
C1 B4B B5B 58.3(5) . . ?
B1B B4B H4B 122.7 2_556 . ?
B1B B4B B5B 60.0(10) 2_556 . ?
B2B B4B H4B 123.1 2_556 . ?
B2B B4B B5B 107.5(8) 2_556 . ?
B3B B4B H4B 120.8 . . ?
B3B B4B B5B 109.3(9) . . ?
B5B B4B H4B 121.4 . . ?
C1 B5A B1A 104.6(5) . 2_556 ?
C1 B5A B1A 58.7(3) . . ?
C1 B5A B2A 104.7(5) . 2_556 ?
C1 B5A B4A 59.7(3) . . ?
C1 B5A H5A 124.4 . . ?
B1A B5A B1A 59.7(6) 2_556 . ?
B1A B5A H5A 121.5 . . ?
B1A B5A H5A 122.7 2_556 . ?
B2A B5A B1A 107.5(4) 2_556 . ?
B2A B5A H5A 122.9 2_556 . ?
B4A B5A B1A 108.5(5) . . ?
B4A B5A H5A 121.3 . . ?
C1 B5B B1B 104.1(10) . 2_556 ?
C1 B5B B1B 60.1(5) . . ?
C1 B5B B4B 57.7(6) . . ?
C1 B5B B5B 106.3(9) . 2_556 ?
C1 B5B H5B 124.0 . . ?
B1B B5B B1B 106.4(7) 2_556 . ?
B1B B5B B4B 59.4(11) 2_556 . ?
B1B B5B B5B 59.2(12) . 2_556 ?
B1B B5B B5B 60.3(7) 2_556 2_556 ?
B1B B5B H5B 123.2 2_556 . ?
B1B B5B H5B 122.1 . . ?
B4B B5B B1B 107.0(7) . . ?
B4B B5B B5B 108.1(7) . 2_556 ?
B4B B5B H5B 122.3 . . ?
B5B B5B H5B 121.7 2_556 . ?

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 -8.7(3) . . . . ?
Zn1 O1 C7 C8 170.67(15) . . . . ?
Zn1 O2 C7 O1 12.8(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.56(15) 2_656 . . . ?
Zn1 O3 C11 O4 -9.1(3) . . . . ?
Zn1 O3 C11 C12 170.22(14) . . . . ?
Zn1 O4 C11 O3 12.8(3) 2_656 . . . ?
Zn1 O4 C11 C12 -166.52(15) 2_656 . . . ?
Zn1 N1 C4 C3 -179.9(2) . . . . ?
Zn1 N1 C5 C6 179.7(2) . . . . ?
O1 C7 C8 C9 -7.0(3) . . . . ?
O1 C7 C8 C10 173.1(2) . . . 5_667 ?
O2 C7 C8 C9 172.5(2) . . . . ?
O2 C7 C8 C10 -7.5(3) . . . 5_667 ?
O3 C11 C12 C13 179.3(2) . . . . ?
O3 C11 C12 C14 -0.8(3) . . . 5_676 ?
O4 C11 C12 C13 -1.3(3) . . . . ?
O4 C11 C12 C14 178.5(2) . . . 5_676 ?
N1 C5 C6 C2 0.5(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C6 C5 180.0(2) . . . . ?
C1 B1A B2A B3A -33.6(3) . . . . ?
C1 B1A B2A B4A -98.0(6) . . . 2_556 ?
C1 B1A B2A B5A -134.8(4) . . . 2_556 ?
C1 B1A B5A B1A 134.3(3) . . . 2_556 ?
C1 B1A B5A B2A 96.9(6) . . . 2_556 ?
C1 B1A B5A B4A 34.3(3) . . . . ?
C1 B1B B2B B3B -33.4(6) . . . . ?
C1 B1B B2B B3B -99.1(12) . . . 2_556 ?
C1 B1B B2B B4B -135.1(8) . . . 2_556 ?
C1 B1B B5B B1B 97.0(11) . . . 2_556 ?
C1 B1B B5B B4B 34.8(6) . . . . ?
C1 B1B B5B B5B 136.0(6) . . . 2_556 ?
C1 B2A B3A B3A -98.8(7) . . . 2_556 ?
C1 B2A B3A B4A -35.4(3) . . . . ?
C1 B2A B3A B4A -135.7(4) . . . 2_556 ?
C1 B2B B3B B2B -97.8(12) . . . 2_556 ?
C1 B2B B3B B3B -135.5(5) . . . 2_556 ?
C1 B2B B3B B4B -33.2(6) . . . . ?
C1 B3A B4A B2A -97.7(6) . . . 2_556 ?
C1 B3A B4A B3A -135.1(3) . . . 2_556 ?
C1 B3A B4A B5A -33.0(3) . . . . ?
C1 B3B B4B B1B -98.0(11) . . . 2_556 ?
C1 B3B B4B B2B -133.6(7) . . . 2_556 ?
C1 B3B B4B B5B -34.4(6) . . . . ?
C1 B4A B5A B1A -33.9(3) . . . . ?
C1 B4A B5A B1A -97.0(6) . . . 2_556 ?
C1 B4A B5A B2A -133.6(4) . . . 2_556 ?
C1 B4B B5B B1B -35.8(6) . . . . ?
C1 B4B B5B B1B -135.1(7) . . . 2_556 ?
C1 B4B B5B B5B -98.2(14) . . . 2_556 ?
C2 C1 B1A B1A 149.3(5) . . . 2_556 ?
C2 C1 B1A B2A -108.4(3) . . . . ?
C2 C1 B1A B5A -147.8(4) . . . 2_556 ?
C2 C1 B1A B5A 109.5(3) . . . . ?
C2 C1 B1B B2B -108.9(5) . . . . ?
C2 C1 B1B B4B -149.1(7) . . . 2_556 ?
C2 C1 B1B B5B 147.6(7) . . . 2_556 ?
C2 C1 B1B B5B 108.9(6) . . . . ?
C2 C1 B2A B1A 108.8(3) . . . . ?
C2 C1 B2A B3A -109.5(3) . . . . ?
C2 C1 B2A B4A -148.9(4) . . . 2_556 ?
C2 C1 B2A B5A 148.7(4) . . . 2_556 ?
C2 C1 B2B B1B 110.0(6) . . . . ?
C2 C1 B2B B3B -148.2(8) . . . 2_556 ?
C2 C1 B2B B3B -107.9(5) . . . . ?
C2 C1 B2B B4B 149.3(8) . . . 2_556 ?
C2 C1 B3A B2A 108.9(3) . . . . ?
C2 C1 B3A B3A -150.6(5) . . . 2_556 ?
C2 C1 B3A B4A -110.9(3) . . . . ?
C2 C1 B3A B4A 146.6(4) . . . 2_556 ?
C2 C1 B3B B2B -149.0(8) . . . 2_556 ?
C2 C1 B3B B2B 110.4(5) . . . . ?
C2 C1 B3B B3B 147.8(8) . . . 2_556 ?
C2 C1 B3B B4B -107.9(6) . . . . ?
C2 C1 B4A B2A -149.4(4) . . . 2_556 ?
C2 C1 B4A B3A 147.3(4) . . . 2_556 ?
C2 C1 B4A B3A 108.6(3) . . . . ?
C2 C1 B4A B5A -108.2(3) . . . . ?
C2 C1 B4B B1B -149.5(7) . . . 2_556 ?
C2 C1 B4B B2B 148.5(7) . . . 2_556 ?
C2 C1 B4B B3B 108.6(5) . . . . ?
C2 C1 B4B B5B -110.2(5) . . . . ?
C2 C1 B5A B1A -148.2(4) . . . 2_556 ?
C2 C1 B5A B1A -108.5(3) . . . . ?
C2 C1 B5A B2A 149.7(4) . . . 2_556 ?
C2 C1 B5A B4A 109.7(3) . . . . ?
C2 C1 B5B B1B 147.5(7) . . . 2_556 ?
C2 C1 B5B B1B -111.5(5) . . . . ?
C2 C1 B5B B4B 108.7(5) . . . . ?
C2 C1 B5B B5B -149.9(10) . . . 2_556 ?
C2 C3 C4 N1 0.1(4) . . . . ?
C3 C2 C6 C5 -0.3(4) . . . . ?
C4 N1 C5 C6 -0.3(4) . . . . ?
C5 N1 C4 C3 0.0(4) . . . . ?
C6 C2 C3 C4 0.1(4) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 C8 -0.6(5) . . . 5_667 ?
C10 C8 C9 C10 0.6(5) 5_667 . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C12 C13 C14 C12 0.6(5) . . . 5_676 ?
C14 C12 C13 C14 -0.5(5) 5_676 . . . ?
C16A N2A C15A O5 172.6(15) . . . . ?
C16B N2B C15B O5 171.5(17) . . . . ?
C17A N2A C15A O5 1(2) . . . . ?
C17B N2B C15B O5 1(2) . . . . ?
B1A C1 C2 C3 21.1(5) . . . . ?
B1A C1 C2 C6 -159.2(5) . . . . ?
B1A C1 B2A B3A 141.7(4) . . . . ?
B1A C1 B2A B4A 102.3(5) . . . 2_556 ?
B1A C1 B2A B5A 39.8(5) . . . 2_556 ?
B1A C1 B3A B2A -37.0(5) . . . . ?
B1A C1 B3A B3A 63.5(9) . . . 2_556 ?
B1A C1 B3A B4A 0.7(8) . . . 2_556 ?
B1A C1 B3A B4A 103.2(5) . . . . ?
B1A C1 B4A B2A -5.1(7) . . . 2_556 ?
B1A C1 B4A B3A -107.1(5) . . . . ?
B1A C1 B4A B3A -68.4(7) . . . 2_556 ?
B1A C1 B4A B5A 36.1(4) . . . . ?
B1A C1 B5A B1A -39.7(4) . . . 2_556 ?
B1A C1 B5A B2A -101.8(5) . . . 2_556 ?
B1A C1 B5A B4A -141.8(4) . . . . ?
B1A B1A B2A C1 96.9(7) 2_556 . . . ?
B1A B1A B2A B3A 63.4(7) 2_556 . . . ?
B1A B1A B2A B4A -1.1(11) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.9(6) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.3(3) 2_556 . . . ?
B1A B1A B5A B2A -37.4(5) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.0(4) 2_556 . . . ?
B1A B2A B3A C1 34.2(3) . . . . ?
B1A B2A B3A B3A -64.6(8) . . . 2_556 ?
B1A B2A B3A B4A -101.5(4) . . . 2_556 ?
B1A B2A B3A B4A -1.2(5) . . . . ?
B1B C1 C2 C3 -17.2(8) . . . . ?
B1B C1 C2 C6 162.5(7) . . . . ?
B1B C1 B2B B3B 142.1(7) . . . . ?
B1B C1 B2B B3B 101.8(11) . . . 2_556 ?
B1B C1 B2B B4B 39.3(9) . . . 2_556 ?
B1B C1 B3B B2B -34.8(8) . . . . ?
B1B C1 B3B B2B 65.7(13) . . . 2_556 ?
B1B C1 B3B B3B 2.5(14) . . . 2_556 ?
B1B C1 B3B B4B 106.8(8) . . . . ?
B1B C1 B4B B1B -0.2(9) . . . 2_556 ?
B1B C1 B4B B2B -62.2(10) . . . 2_556 ?
B1B C1 B4B B3B -102.1(7) . . . . ?
B1B C1 B4B B5B 39.1(6) . . . . ?
B1B C1 B5B B1B -101.1(9) . . . 2_556 ?
B1B C1 B5B B4B -139.8(7) . . . . ?
B1B C1 B5B B5B -38.4(11) . . . 2_556 ?
B1B B2B B3B C1 33.8(6) . . . . ?
B1B B2B B3B B2B -64.0(13) . . . 2_556 ?
B1B B2B B3B B3B -101.7(7) . . . 2_556 ?
B1B B2B B3B B4B 0.6(10) . . . . ?
B1B B4B B5B C1 135.1(7) 2_556 . . . ?
B1B B4B B5B B1B 99.3(8) 2_556 . . . ?
B1B B4B B5B B5B 36.9(13) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.3(5) . . . . ?
B2A C1 C2 C6 129.4(4) . . . . ?
B2A C1 B1A B1A -102.3(6) . . . 2_556 ?
B2A C1 B1A B5A -39.4(5) . . . 2_556 ?
B2A C1 B1A B5A -142.1(4) . . . . ?
B2A C1 B3A B3A 100.5(6) . . . 2_556 ?
B2A C1 B3A B4A 37.7(5) . . . 2_556 ?
B2A C1 B3A B4A 140.2(3) . . . . ?
B2A C1 B4A B2A 63.1(6) . . . 2_556 ?
B2A C1 B4A B3A -38.9(4) . . . . ?
B2A C1 B4A B3A -0.2(6) . . . 2_556 ?
B2A C1 B4A B5A 104.3(4) . . . . ?
B2A C1 B5A B1A 36.2(4) . . . . ?
B2A C1 B5A B1A -3.4(6) . . . 2_556 ?
B2A C1 B5A B2A -65.5(5) . . . 2_556 ?
B2A C1 B5A B4A -105.5(4) . . . . ?
B2A B1A B5A C1 -33.3(3) . . . . ?
B2A B1A B5A B1A 101.0(4) . . . 2_556 ?
B2A B1A B5A B2A 63.6(7) . . . 2_556 ?
B2A B1A B5A B4A 1.0(5) . . . . ?
B2A B3A B4A C1 34.8(3) . . . . ?
B2A B3A B4A B2A -62.8(7) . . . 2_556 ?
B2A B3A B4A B3A -100.2(4) . . . 2_556 ?
B2A B3A B4A B5A 1.8(5) . . . . ?
B2A B4A B5A C1 133.6(4) 2_556 . . . ?
B2A B4A B5A B1A 99.8(4) 2_556 . . . ?
B2A B4A B5A B1A 36.7(6) 2_556 . . 2_556 ?
B2B C1 C2 C3 -87.7(8) . . . . ?
B2B C1 C2 C6 92.0(8) . . . . ?
B2B C1 B1B B4B -40.2(9) . . . 2_556 ?
B2B C1 B1B B5B -103.5(10) . . . 2_556 ?
B2B C1 B1B B5B -142.2(7) . . . . ?
B2B C1 B3B B2B 100.5(10) . . . 2_556 ?
B2B C1 B3B B3B 37.3(10) . . . 2_556 ?
B2B C1 B3B B4B 141.7(7) . . . . ?
B2B C1 B4B B1B 65.8(10) . . . 2_556 ?
B2B C1 B4B B2B 3.8(9) . . . 2_556 ?
B2B C1 B4B B3B -36.2(7) . . . . ?
B2B C1 B4B B5B 105.0(6) . . . . ?
B2B C1 B5B B1B -66.0(13) . . . 2_556 ?
B2B C1 B5B B1B 35.1(8) . . . . ?
B2B C1 B5B B4B -104.7(7) . . . . ?
B2B C1 B5B B5B -3.3(16) . . . 2_556 ?
B2B B1B B5B C1 -34.2(6) . . . . ?
B2B B1B B5B B1B 62.8(12) . . . 2_556 ?
B2B B1B B5B B4B 0.6(10) . . . . ?
B2B B1B B5B B5B 101.8(7) . . . 2_556 ?
B2B B3B B4B C1 34.2(6) . . . . ?
B2B B3B B4B C1 133.6(7) 2_556 . . . ?
B2B B3B B4B B1B 35.6(11) 2_556 . . 2_556 ?
B2B B3B B4B B1B -63.8(12) . . . 2_556 ?
B2B B3B B4B B2B -99.5(8) . . . 2_556 ?
B2B B3B B4B B5B 99.2(9) 2_556 . . . ?
B2B B3B B4B B5B -0.2(10) . . . . ?
B2B B4B B5B C1 97.8(11) 2_556 . . . ?
B2B B4B B5B B1B -37.4(11) 2_556 . . 2_556 ?
B2B B4B B5B B1B 62.0(13) 2_556 . . . ?
B2B B4B B5B B5B 0(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -123.5(5) . . . . ?
B3A C1 C2 C6 56.2(5) . . . . ?
B3A C1 B1A B1A -64.7(8) . . . 2_556 ?
B3A C1 B1A B2A 37.5(5) . . . . ?
B3A C1 B1A B5A -1.9(8) . . . 2_556 ?
B3A C1 B1A B5A -104.6(5) . . . . ?
B3A C1 B2A B1A -141.7(4) . . . . ?
B3A C1 B2A B4A -39.4(5) . . . 2_556 ?
B3A C1 B2A B5A -101.9(5) . . . 2_556 ?
B3A C1 B4A B2A 102.0(5) . . . 2_556 ?
B3A C1 B4A B3A 38.7(4) . . . 2_556 ?
B3A C1 B4A B5A 143.2(4) . . . . ?
B3A C1 B5A B1A 66.6(7) . . . 2_556 ?
B3A C1 B5A B1A 106.3(5) . . . . ?
B3A C1 B5A B2A 4.5(7) . . . 2_556 ?
B3A C1 B5A B4A -35.5(4) . . . . ?
B3A B3A B4A C1 135.1(3) 2_556 . . . ?
B3A B3A B4A B2A 37.4(6) 2_556 . . 2_556 ?
B3A B3A B4A B5A 102.0(4) 2_556 . . . ?
B3A B4A B5A C1 95.1(7) 2_556 . . . ?
B3A B4A B5A C1 32.1(3) . . . . ?
B3A B4A B5A B1A -64.9(7) . . . 2_556 ?
B3A B4A B5A B1A -1.9(10) 2_556 . . 2_556 ?
B3A B4A B5A B1A -1.7(5) . . . . ?
B3A B4A B5A B1A 61.2(7) 2_556 . . . ?
B3A B4A B5A B2A -101.5(4) . . . 2_556 ?
B3A B4A B5A B2A -38.6(6) 2_556 . . 2_556 ?
B3B C1 C2 C3 -159.3(8) . . . . ?
B3B C1 C2 C6 20.4(9) . . . . ?
B3B C1 B1B B2B 35.5(8) . . . . ?
B3B C1 B1B B4B -4.7(12) . . . 2_556 ?
B3B C1 B1B B5B -68.0(12) . . . 2_556 ?
B3B C1 B1B B5B -106.7(9) . . . . ?
B3B C1 B2B B1B -142.1(7) . . . . ?
B3B C1 B2B B3B -40.3(8) . . . 2_556 ?
B3B C1 B2B B4B -102.8(10) . . . 2_556 ?
B3B C1 B4B B1B 101.9(9) . . . 2_556 ?
B3B C1 B4B B2B 39.9(8) . . . 2_556 ?
B3B C1 B4B B5B 141.2(7) . . . . ?
B3B C1 B5B B1B 102.8(9) . . . . ?
B3B C1 B5B B1B 1.8(14) . . . 2_556 ?
B3B C1 B5B B4B -37.0(8) . . . . ?
B3B C1 B5B B5B 64.4(17) . . . 2_556 ?
B3B B2B B3B C1 135.5(5) 2_556 . . . ?
B3B B2B B3B B2B 37.7(13) 2_556 . . 2_556 ?
B3B B2B B3B B4B 102.3(8) 2_556 . . . ?
B3B B3B B4B C1 94.5(13) 2_556 . . . ?
B3B B3B B4B B1B -3.5(19) 2_556 . . 2_556 ?
B3B B3B B4B B2B -39.1(12) 2_556 . . 2_556 ?
B3B B3B B4B B5B 60.1(14) 2_556 . . . ?
B3B B4B B5B C1 35.6(6) . . . . ?
B3B B4B B5B B1B -99.5(9) . . . 2_556 ?
B3B B4B B5B B1B -0.2(10) . . . . ?
B3B B4B B5B B5B -62.6(16) . . . 2_556 ?
B4A C1 C2 C3 163.3(5) . . . . ?
B4A C1 C2 C6 -17.0(5) . . . . ?
B4A C1 B1A B1A 4.4(8) . . . 2_556 ?
B4A C1 B1A B2A 106.7(4) . . . . ?
B4A C1 B1A B5A -35.5(4) . . . . ?
B4A C1 B1A B5A 67.3(7) . . . 2_556 ?
B4A C1 B2A B1A -103.0(4) . . . . ?
B4A C1 B2A B3A 38.7(4) . . . . ?
B4A C1 B2A B4A -0.7(5) . . . 2_556 ?
B4A C1 B2A B5A -63.2(6) . . . 2_556 ?
B4A C1 B3A B2A -140.2(3) . . . . ?
B4A C1 B3A B3A -39.7(6) . . . 2_556 ?
B4A C1 B3A B4A -102.5(5) . . . 2_556 ?
B4A C1 B5A B1A 141.8(4) . . . . ?
B4A C1 B5A B1A 102.1(6) . . . 2_556 ?
B4A C1 B5A B2A 40.0(5) . . . 2_556 ?
B4A B2A B3A C1 135.7(4) 2_556 . . . ?
B4A B2A B3A B3A 36.9(7) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.3(4) 2_556 . . . ?
B4A B3A B4A C1 96.1(6) 2_556 . . . ?
B4A B3A B4A B2A -1.5(11) 2_556 . . 2_556 ?
B4A B3A B4A B3A -38.9(7) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.1(7) 2_556 . . . ?
B4B C1 C2 C3 130.3(7) . . . . ?
B4B C1 C2 C6 -50.1(7) . . . . ?
B4B C1 B1B B2B 102.7(6) . . . . ?
B4B C1 B1B B4B 62.5(10) . . . 2_556 ?
B4B C1 B1B B5B -39.5(7) . . . . ?
B4B C1 B1B B5B -0.8(11) . . . 2_556 ?
B4B C1 B2B B1B -106.1(7) . . . . ?
B4B C1 B2B B3B -4.3(11) . . . 2_556 ?
B4B C1 B2B B3B 36.0(7) . . . . ?
B4B C1 B2B B4B -66.8(10) . . . 2_556 ?
B4B C1 B3B B2B -141.7(7) . . . . ?
B4B C1 B3B B2B -41.1(10) . . . 2_556 ?
B4B C1 B3B B3B -104.3(12) . . . 2_556 ?
B4B C1 B5B B1B 139.8(7) . . . . ?
B4B C1 B5B B1B 38.7(10) . . . 2_556 ?
B4B C1 B5B B5B 101.4(13) . . . 2_556 ?
B4B B1B B2B C1 135.1(8) 2_556 . . . ?
B4B B1B B2B B3B 101.6(9) 2_556 . . . ?
B4B B1B B2B B3B 35.9(11) 2_556 . . 2_556 ?
B4B B1B B5B C1 -98.7(10) 2_556 . . . ?
B4B B1B B5B B1B -1.6(19) 2_556 . . 2_556 ?
B4B B1B B5B B4B -63.9(11) 2_556 . . . ?
B4B B1B B5B B5B 37.4(10) 2_556 . . 2_556 ?
B4B B2B B3B C1 97.1(11) 2_556 . . . ?
B4B B2B B3B B2B -1(2) 2_556 . . 2_556 ?
B4B B2B B3B B3B -38.3(10) 2_556 . . 2_556 ?
B4B B2B B3B B4B 64.0(13) 2_556 . . . ?
B5A C1 C2 C3 92.9(5) . . . . ?
B5A C1 C2 C6 -87.4(5) . . . . ?
B5A C1 B1A B1A 39.9(5) . . . 2_556 ?
B5A C1 B1A B2A 142.1(4) . . . . ?
B5A C1 B1A B5A 102.7(5) . . . 2_556 ?
B5A C1 B2A B1A -36.2(4) . . . . ?
B5A C1 B2A B3A 105.5(4) . . . . ?
B5A C1 B2A B4A 66.1(6) . . . 2_556 ?
B5A C1 B2A B5A 3.6(5) . . . 2_556 ?
B5A C1 B3A B2A -105.6(4) . . . . ?
B5A C1 B3A B3A -5.1(8) . . . 2_556 ?
B5A C1 B3A B4A -67.9(7) . . . 2_556 ?
B5A C1 B3A B4A 34.6(4) . . . . ?
B5A C1 B4A B2A -41.2(5) . . . 2_556 ?
B5A C1 B4A B3A -104.5(6) . . . 2_556 ?
B5A C1 B4A B3A -143.2(4) . . . . ?
B5A B1A B2A C1 134.8(4) 2_556 . . . ?
B5A B1A B2A C1 33.7(3) . . . . ?
B5A B1A B2A B3A 101.3(4) 2_556 . . . ?
B5A B1A B2A B3A 0.1(5) . . . . ?
B5A B1A B2A B4A -64.3(7) . . . 2_556 ?
B5A B1A B2A B4A 36.8(6) 2_556 . . 2_556 ?
B5A B1A B2A B5A -101.1(4) . . . 2_556 ?
B5A B1A B5A C1 -96.7(6) 2_556 . . . ?
B5A B1A B5A B1A 37.6(7) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.2(11) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.4(7) 2_556 . . . ?
B5A B2A B3A C1 97.9(6) 2_556 . . . ?
B5A B2A B3A B3A -0.9(11) 2_556 . . 2_556 ?
B5A B2A B3A B4A -37.8(6) 2_556 . . 2_556 ?
B5A B2A B3A B4A 62.5(7) 2_556 . . . ?
B5B C1 C2 C3 56.5(9) . . . . ?
B5B C1 C2 C6 -123.9(9) . . . . ?
B5B C1 B1B B2B 142.2(7) . . . . ?
B5B C1 B1B B4B 102.0(9) . . . 2_556 ?
B5B C1 B1B B5B 38.7(7) . . . 2_556 ?
B5B C1 B2B B1B -36.2(8) . . . . ?
B5B C1 B2B B3B 105.9(9) . . . . ?
B5B C1 B2B B3B 65.6(13) . . . 2_556 ?
B5B C1 B2B B4B 3.1(12) . . . 2_556 ?
B5B C1 B3B B2B -103.7(9) . . . . ?
B5B C1 B3B B2B -3.1(15) . . . 2_556 ?
B5B C1 B3B B3B -66.3(16) . . . 2_556 ?
B5B C1 B3B B4B 38.0(9) . . . . ?
B5B C1 B4B B1B -39.3(8) . . . 2_556 ?
B5B C1 B4B B2B -101.3(10) . . . 2_556 ?
B5B C1 B4B B3B -141.2(7) . . . . ?
B5B B1B B2B C1 32.7(6) . . . . ?
B5B B1B B2B C1 96.9(12) 2_556 . . . ?
B5B B1B B2B B3B 63.5(13) 2_556 . . . ?
B5B B1B B2B B3B -66.4(13) . . . 2_556 ?
B5B B1B B2B B3B -0.7(10) . . . . ?
B5B B1B B2B B3B -2.2(19) 2_556 . . 2_556 ?
B5B B1B B2B B4B -102.3(9) . . . 2_556 ?
B5B B1B B2B B4B -38.2(11) 2_556 . . 2_556 ?
B5B B1B B5B C1 -136.0(6) 2_556 . . . ?
B5B B1B B5B B1B -39.0(12) 2_556 . . 2_556 ?
B5B B1B B5B B4B -101.3(8) 2_556 . . . ?

_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_03_170_00
_database_code_depnum_ccdc_archive 'CCDC 2449389'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;


_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7454(4)
_cell_length_b                   13.2104(3)
_cell_length_c                   17.2938(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.134(2)
_cell_angle_gamma                90
_cell_volume                     4276.13(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5013
_cell_measurement_temperature    170.01(19)
_cell_measurement_theta_max      72.1820
_cell_measurement_theta_min      4.7190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52610
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_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            20096
_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         72.317
_diffrn_reflns_theta_min         4.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(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      -0.0201406000
_diffrn_orient_matrix_UB_12      -0.0699805000
_diffrn_orient_matrix_UB_13      -0.0690407000
_diffrn_orient_matrix_UB_21      0.0051633000
_diffrn_orient_matrix_UB_22      -0.0925134000
_diffrn_orient_matrix_UB_23      0.0542203000
_diffrn_orient_matrix_UB_31      -0.0796543000
_diffrn_orient_matrix_UB_32      0.0115837000
_diffrn_orient_matrix_UB_33      0.0159647000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3470
_reflns_number_total             4134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.072
_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)+(0.0736P)²+2.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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
 N2B-C15B \\sim N2A-C15A
 with sigma of 0.02
 N2A-C16A \\sim N2B-C16B \\sim N2A-C17A \\sim N2B-C17B
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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) 0.74948(2) 0.74514(2) 0.01722(12) Uani 1 1 d . . . . .
O1 O 0.44578(7) 0.64967(12) 0.83115(8) 0.0344(3) Uani 1 1 d . . . . .
O2 O 0.56515(7) 0.64003(11) 0.83576(8) 0.0304(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85094(11) 0.66155(8) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.56042(7) 0.85898(11) 0.67252(8) 0.0335(3) Uani 1 1 d . . . . .
O5 O 0.24955(9) 1.01043(14) 0.42029(10) 0.0485(4) Uani 1 1 d . . . . .
N1 N 0.31222(9) 0.74865(10) 0.74441(10) 0.0219(4) Uani 1 1 d . . . . .
N2A N 0.2436(7) 0.9855(6) 0.5498(4) 0.0442(18) Uani 0.584(5) 1 d D . P A 1
N2B N 0.2495(10) 1.0211(8) 0.5495(6) 0.051(3) Uani 0.416(5) 1 d D . P A 2
C1 C 0.08289(10) 0.74984(12) 0.74685(12) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.16323(11) 0.74947(12) 0.74516(13) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.20446(9) 0.81903(15) 0.78829(11) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.182058 0.868237 0.818858 0.035 Uiso 1 1 calc R U . . .
C4 C 0.27781(9) 0.81644(15) 0.78661(10) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.305112 0.864495 0.816461 0.033 Uiso 1 1 calc R U . . .
C5 C 0.27319(9) 0.68063(14) 0.70343(10) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.297209 0.631881 0.673954 0.032 Uiso 1 1 calc R U . . .
C6 C 0.19936(9) 0.67816(15) 0.70211(11) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.173490 0.628584 0.672289 0.034 Uiso 1 1 calc R U . . .
C7 C 0.50470(10) 0.62050(14) 0.86084(10) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.50255(9) 0.55804(14) 0.93284(10) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.44012(10) 0.55231(16) 0.97240(11) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.398903 0.588219 0.953368 0.035 Uiso 1 1 calc R U . . .
C10 C 0.43718(10) 0.49510(15) 1.03903(11) 0.0282(4) Uani 1 1 d . . . . .
H10 H 0.394211 0.491967 1.065621 0.034 Uiso 1 1 calc R U . . .
C11 C 0.50073(9) 0.87955(14) 0.63962(10) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.50041(9) 0.94207(14) 0.56753(10) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.56397(10) 0.96471(16) 0.53362(11) 0.0297(4) Uani 1 1 d . . . . .
H13 H 0.608000 0.940885 0.556617 0.036 Uiso 1 1 calc R U . . .
C14 C 0.56348(10) 1.02166(16) 0.46666(12) 0.0307(4) Uani 1 1 d . . . . .
H14 H 0.607208 1.036245 0.443693 0.037 Uiso 1 1 calc R U . . .
C15A C 0.24973(18) 1.0389(5) 0.4879(3) 0.0392(11) Uani 0.584(5) 1 d D . P A 1
H15A H 0.255059 1.109770 0.495711 0.047 Uiso 0.584(5) 1 calc R U P A 1
C15B C 0.2457(3) 0.9738(6) 0.4836(4) 0.0407(16) Uani 0.416(5) 1 d D . P A 2
H15B H 0.239116 0.902587 0.485629 0.049 Uiso 0.416(5) 1 calc R U P A 2
C16A C 0.2473(5) 1.0278(6) 0.6277(5) 0.074(2) Uani 0.584(5) 1 d D . P A 1
H16A H 0.203842 1.009849 0.653726 0.111 Uiso 0.584(5) 1 calc R U P A 1
H16B H 0.251283 1.101659 0.624781 0.111 Uiso 0.584(5) 1 calc R U P A 1
H16C H 0.289067 1.000389 0.657131 0.111 Uiso 0.584(5) 1 calc R U P A 1
C16B C 0.2401(7) 0.9720(8) 0.6232(7) 0.076(3) Uani 0.416(5) 1 d D . P A 2
H16D H 0.284682 0.976267 0.655381 0.114 Uiso 0.416(5) 1 calc R U P A 2
H16E H 0.227518 0.900791 0.614427 0.114 Uiso 0.416(5) 1 calc R U P A 2
H16F H 0.201771 1.005832 0.649622 0.114 Uiso 0.416(5) 1 calc R U P A 2
C17A C 0.2377(3) 0.8759(4) 0.5434(3) 0.0727(16) Uani 0.584(5) 1 d D . P A 1
H17A H 0.279652 0.844281 0.569708 0.109 Uiso 0.584(5) 1 calc R U P A 1
H17B H 0.235139 0.856546 0.488620 0.109 Uiso 0.584(5) 1 calc R U P A 1
H17C H 0.194427 0.853223 0.567542 0.109 Uiso 0.584(5) 1 calc R U P A 1
C17B C 0.2597(4) 1.1299(6) 0.5505(5) 0.071(2) Uani 0.416(5) 1 d D . P A 2
H17D H 0.262056 1.154757 0.497265 0.107 Uiso 0.416(5) 1 calc R U P A 2
H17E H 0.304360 1.146303 0.579930 0.107 Uiso 0.416(5) 1 calc R U P A 2
H17F H 0.219610 1.162305 0.574872 0.107 Uiso 0.416(5) 1 calc R U P A 2
B1 B 0.04174(11) 0.85909(18) 0.77519(15) 0.0323(5) Uani 1 1 d . . . . .
H1 H 0.070240 0.931103 0.791612 0.039 Uiso 1 1 calc R U . . .
B2 B 0.04720(13) 0.75039(16) 0.83607(15) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.079328 0.750774 0.892606 0.037 Uiso 1 1 calc R U . . .
B3 B 0.04223(11) 0.64089(18) 0.77513(15) 0.0323(5) Uani 1 1 d . . . . .
H3A H 0.071058 0.569079 0.791396 0.039 Uiso 1 1 calc R U . . .
B4 B 0.03342(11) 0.68288(19) 0.67728(14) 0.0321(5) Uani 1 1 d . . . . .
H4A H 0.056310 0.638637 0.629264 0.038 Uiso 1 1 calc R U . . .
B5 B 0.03402(11) 0.81733(19) 0.67708(14) 0.0327(5) Uani 1 1 d . . . . .
H5A H 0.057476 0.861266 0.629238 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9387(4) 2_656 ?
Zn1 O1 2.0209(13) . ?
Zn1 O2 2.0368(13) 2_656 ?
Zn1 O3 2.0189(13) . ?
Zn1 O4 2.0450(13) 2_656 ?
Zn1 N1 2.0479(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.262(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.228(5) . ?
O5 C15B 1.203(7) . ?
N1 C4 1.342(2) . ?
N1 C5 1.337(2) . ?
N2A C15A 1.293(8) . ?
N2A C16A 1.457(8) . ?
N2A C17A 1.455(8) . ?
N2B C15B 1.298(11) . ?
N2B C16B 1.449(11) . ?
N2B C17B 1.450(11) . ?
C1 C2 1.508(3) . ?
C1 B1 1.720(3) . ?
C1 B2 1.715(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.723(3) . ?
C1 B5 1.723(3) . ?
C2 C3 1.391(3) . ?
C2 C6 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.395(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(2) . ?
C12 C13 1.389(3) . ?
C12 C14 1.391(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 1.749(4) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.780(3) . ?
B1 B5 1.769(3) 2_556 ?
B1 B5 1.782(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.789(3) . ?
B2 B4 1.759(3) 2_556 ?
B2 B5 1.765(3) 2_556 ?
B3 B3 1.764(4) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.767(3) 2_556 ?
B3 B4 1.780(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.776(4) . ?
B5 H5A 1.1200 . ?

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 76.90(4) . 2_656 ?
O1 Zn1 O2 90.64(6) . 2_656 ?
O1 Zn1 O4 85.81(7) . 2_656 ?
O1 Zn1 N1 100.72(6) . . ?
O2 Zn1 Zn1 83.05(4) 2_656 2_656 ?
O2 Zn1 O4 163.42(6) 2_656 2_656 ?
O2 Zn1 N1 98.77(6) 2_656 . ?
O3 Zn1 Zn1 79.73(4) . 2_656 ?
O3 Zn1 O1 156.63(6) . . ?
O3 Zn1 O2 86.89(7) . 2_656 ?
O3 Zn1 O4 89.97(6) . 2_656 ?
O3 Zn1 N1 102.63(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 97.80(6) 2_656 . ?
N1 Zn1 Zn1 177.06(5) . 2_656 ?
C7 O1 Zn1 131.32(12) . . ?
C7 O2 Zn1 121.84(12) . 2_656 ?
C11 O3 Zn1 127.77(12) . . ?
C11 O4 Zn1 125.29(12) . 2_656 ?
C4 N1 Zn1 120.22(12) . . ?
C5 N1 Zn1 121.66(12) . . ?
C5 N1 C4 118.11(16) . . ?
C15A N2A C16A 123.7(8) . . ?
C15A N2A C17A 119.3(7) . . ?
C17A N2A C16A 116.8(6) . . ?
C15B N2B C16B 123.6(10) . . ?
C15B N2B C17B 119.2(10) . . ?
C16B N2B C17B 117.1(9) . . ?
C2 C1 B1 118.17(14) . . ?
C2 C1 B2 117.17(17) . . ?
C2 C1 B3 117.61(14) . . ?
C2 C1 B4 119.01(16) . . ?
C2 C1 B5 118.78(16) . . ?
B1 C1 B4 113.39(15) . . ?
B1 C1 B5 62.35(13) . . ?
B2 C1 B1 62.42(13) . . ?
B2 C1 B4 114.13(15) . . ?
B2 C1 B5 114.15(15) . . ?
B3 C1 B1 114.22(17) . . ?
B3 C1 B2 62.93(13) . . ?
B3 C1 B4 62.41(13) . . ?
B3 C1 B5 114.01(15) . . ?
B4 C1 B5 62.05(15) . . ?
C3 C2 C1 120.91(17) . . ?
C3 C2 C6 117.36(18) . . ?
C6 C2 C1 121.71(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.88(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.55(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.86(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.23(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.75(17) . . ?
O1 C7 C8 116.58(16) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.10(16) . . ?
C9 C8 C10 119.26(17) . 5_667 ?
C10 C8 C7 120.65(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.90(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.1 5_667 . ?
C9 C10 C8 119.85(17) . 5_667 ?
C9 C10 H10 120.1 . . ?
O3 C11 C12 116.95(16) . . ?
O4 C11 O3 125.67(17) . . ?
O4 C11 C12 117.37(16) . . ?
C13 C12 C11 120.43(16) . . ?
C13 C12 C14 118.99(17) . 5_676 ?
C14 C12 C11 120.57(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.68(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.7(7) . . ?
O5 C15A H15A 115.6 . . ?
N2A C15A H15A 115.6 . . ?
O5 C15B N2B 127.0(9) . . ?
O5 C15B H15B 116.5 . . ?
N2B C15B H15B 116.5 . . ?
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 105.13(14) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.64(13) . . ?
C1 B1 B5 104.78(16) . 2_556 ?
C1 B1 B5 58.91(13) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.39(14) 2_556 . ?
B1 B1 B5 60.13(16) 2_556 . ?
B1 B1 B5 60.87(14) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.20(16) . . ?
B5 B1 H1 121.1 . . ?
B5 B1 H1 122.0 2_556 . ?
B5 B1 B2 59.62(14) 2_556 . ?
B5 B1 B5 108.79(16) 2_556 . ?
C1 B2 B1 58.94(12) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.46(12) . . ?
C1 B2 B4 104.74(16) . 2_556 ?
C1 B2 B5 105.22(16) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.72(18) . . ?
B3 B2 H2 121.7 . . ?
B4 B2 B1 108.07(17) 2_556 . ?
B4 B2 H2 122.3 2_556 . ?
B4 B2 B3 59.74(13) 2_556 . ?
B4 B2 B5 60.54(15) 2_556 2_556 ?
B5 B2 B1 59.89(13) 2_556 . ?
B5 B2 H2 121.9 2_556 . ?
B5 B2 B3 108.21(17) 2_556 . ?
C1 B3 B2 58.60(13) . . ?
C1 B3 B3 105.12(14) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.49(16) . 2_556 ?
C1 B3 B4 59.08(13) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 107.86(14) 2_556 . ?
B3 B3 H3A 122.1 2_556 . ?
B3 B3 B4 59.82(15) 2_556 . ?
B3 B3 B4 60.53(14) 2_556 2_556 ?
B4 B3 B2 59.28(14) 2_556 . ?
B4 B3 B2 107.88(16) . . ?
B4 B3 H3A 122.5 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.04(16) 2_556 . ?
C1 B4 B2 104.90(16) . 2_556 ?
C1 B4 B3 104.54(16) . 2_556 ?
C1 B4 B3 58.51(12) . . ?
C1 B4 H4A 124.9 . . ?
C1 B4 B5 58.99(11) . . ?
B2 B4 B3 108.49(16) 2_556 . ?
B2 B4 B3 60.97(13) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.89(12) 2_556 . ?
B3 B4 B3 59.64(15) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 B5 108.67(14) 2_556 . ?
B5 B4 B3 108.26(15) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.75(12) . . ?
C1 B5 B1 104.14(16) . 2_556 ?
C1 B5 B2 104.64(16) . 2_556 ?
C1 B5 B4 58.96(12) . . ?
C1 B5 H5A 124.8 . . ?
B1 B5 B1 59.00(15) 2_556 . ?
B1 B5 B4 107.79(14) 2_556 . ?
B1 B5 H5A 122.7 2_556 . ?
B1 B5 H5A 121.9 . . ?
B2 B5 B1 60.49(13) 2_556 2_556 ?
B2 B5 B1 107.60(16) 2_556 . ?
B2 B5 B4 59.58(12) 2_556 . ?
B2 B5 H5A 122.4 2_556 . ?
B4 B5 B1 107.92(15) . . ?
B4 B5 H5A 121.5 . . ?

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 -9.1(3) . . . . ?
Zn1 O1 C7 C8 170.14(13) . . . . ?
Zn1 O2 C7 O1 13.9(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.39(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.3(3) . . . . ?
Zn1 O3 C11 C12 169.77(12) . . . . ?
Zn1 O4 C11 O3 14.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.54(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.86(15) . . . . ?
Zn1 N1 C5 C6 179.79(15) . . . . ?
O1 C7 C8 C9 -13.2(3) . . . . ?
O1 C7 C8 C10 166.63(18) . . . 5_667 ?
O2 C7 C8 C9 166.08(18) . . . . ?
O2 C7 C8 C10 -14.0(3) . . . 5_667 ?
O3 C11 C12 C13 -171.04(18) . . . . ?
O3 C11 C12 C14 8.9(3) . . . 5_676 ?
O4 C11 C12 C13 8.1(3) . . . . ?
O4 C11 C12 C14 -172.01(18) . . . 5_676 ?
N1 C5 C6 C2 0.0(3) . . . . ?
C1 C2 C3 C4 179.19(18) . . . . ?
C1 C2 C6 C5 -179.22(18) . . . . ?
C1 B1 B2 B3 -33.54(15) . . . . ?
C1 B1 B2 B4 -96.65(17) . . . 2_556 ?
C1 B1 B2 B5 -134.73(17) . . . 2_556 ?
C1 B1 B5 B1 134.26(13) . . . 2_556 ?
C1 B1 B5 B2 96.76(17) . . . 2_556 ?
C1 B1 B5 B4 33.88(12) . . . . ?
C1 B2 B3 B3 -97.1(2) . . . 2_556 ?
C1 B2 B3 B4 -134.72(17) . . . 2_556 ?
C1 B2 B3 B4 -33.95(14) . . . . ?
C1 B3 B4 B2 -96.50(17) . . . 2_556 ?
C1 B3 B4 B3 -134.42(13) . . . 2_556 ?
C1 B3 B4 B5 -33.03(12) . . . . ?
C1 B4 B5 B1 -96.10(18) . . . 2_556 ?
C1 B4 B5 B1 -33.79(13) . . . . ?
C1 B4 B5 B2 -134.08(18) . . . 2_556 ?
C2 C1 B1 B1 149.67(19) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 -147.08(18) . . . 2_556 ?
C2 C1 B1 B5 109.6(2) . . . . ?
C2 C1 B2 B1 109.30(16) . . . . ?
C2 C1 B2 B3 -108.83(16) . . . . ?
C2 C1 B2 B4 -148.22(15) . . . 2_556 ?
C2 C1 B2 B5 148.87(15) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.89(19) . . . 2_556 ?
C2 C1 B3 B4 147.27(18) . . . 2_556 ?
C2 C1 B3 B4 -110.1(2) . . . . ?
C2 C1 B4 B2 -149.23(16) . . . 2_556 ?
C2 C1 B4 B3 147.49(16) . . . 2_556 ?
C2 C1 B4 B3 107.95(18) . . . . ?
C2 C1 B4 B5 -109.21(18) . . . . ?
C2 C1 B5 B1 -147.95(16) . . . 2_556 ?
C2 C1 B5 B1 -108.68(17) . . . . ?
C2 C1 B5 B2 149.38(16) . . . 2_556 ?
C2 C1 B5 B4 109.57(18) . . . . ?
C2 C3 C4 N1 0.1(3) . . . . ?
C3 C2 C6 C5 -0.8(3) . . . . ?
C4 N1 C5 C6 0.8(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 C10 -179.93(18) . . . . ?
C8 C9 C10 C8 -0.2(3) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.41(19) . . . . ?
C12 C13 C14 C12 0.5(4) . . . 5_676 ?
C14 C12 C13 C14 -0.5(3) 5_676 . . . ?
C16A N2A C15A O5 177.7(8) . . . . ?
C16B N2B C15B O5 176.3(11) . . . . ?
C17A N2A C15A O5 2.1(14) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1 C1 C2 C3 21.3(3) . . . . ?
B1 C1 C2 C6 -160.38(19) . . . . ?
B1 C1 B2 B3 141.87(17) . . . . ?
B1 C1 B2 B4 102.47(17) . . . 2_556 ?
B1 C1 B2 B5 39.57(14) . . . 2_556 ?
B1 C1 B3 B2 -36.88(18) . . . . ?
B1 C1 B3 B3 65.1(3) . . . 2_556 ?
B1 C1 B3 B4 104.84(18) . . . . ?
B1 C1 B3 B4 2.2(2) . . . 2_556 ?
B1 C1 B4 B2 -3.3(2) . . . 2_556 ?
B1 C1 B4 B3 -66.6(2) . . . 2_556 ?
B1 C1 B4 B3 -106.16(19) . . . . ?
B1 C1 B4 B5 36.68(15) . . . . ?
B1 C1 B5 B1 -39.27(14) . . . 2_556 ?
B1 C1 B5 B2 -101.94(17) . . . 2_556 ?
B1 C1 B5 B4 -141.76(14) . . . . ?
B1 B1 B2 C1 96.9(2) 2_556 . . . ?
B1 B1 B2 B3 63.3(2) 2_556 . . . ?
B1 B1 B2 B4 0.2(2) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.86(18) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.26(13) 2_556 . . . ?
B1 B1 B5 B2 -37.50(12) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.38(12) 2_556 . . . ?
B1 B2 B3 C1 33.73(15) . . . . ?
B1 B2 B3 B3 -63.4(2) . . . 2_556 ?
B1 B2 B3 B4 -100.99(18) . . . 2_556 ?
B1 B2 B3 B4 -0.2(2) . . . . ?
B2 C1 C2 C3 -50.3(2) . . . . ?
B2 C1 C2 C6 128.0(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -39.34(16) . . . 2_556 ?
B2 C1 B1 B5 -142.63(16) . . . . ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 39.12(16) . . . 2_556 ?
B2 C1 B3 B4 141.72(16) . . . . ?
B2 C1 B4 B2 65.63(18) . . . 2_556 ?
B2 C1 B4 B3 2.4(2) . . . 2_556 ?
B2 C1 B4 B3 -37.19(15) . . . . ?
B2 C1 B4 B5 105.65(16) . . . . ?
B2 C1 B5 B1 -3.1(2) . . . 2_556 ?
B2 C1 B5 B1 36.13(15) . . . . ?
B2 C1 B5 B2 -65.81(18) . . . 2_556 ?
B2 C1 B5 B4 -105.63(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 0.81(18) . . . . ?
B2 B3 B4 C1 33.75(14) . . . . ?
B2 B3 B4 B2 -62.7(2) . . . 2_556 ?
B2 B3 B4 B3 -100.67(16) . . . 2_556 ?
B2 B3 B4 B5 0.72(18) . . . . ?
B2 B4 B5 C1 134.08(18) 2_556 . . . ?
B2 B4 B5 B1 37.98(15) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.28(17) 2_556 . . . ?
B3 C1 C2 C3 -122.4(2) . . . . ?
B3 C1 C2 C6 56.0(3) . . . . ?
B3 C1 B1 B1 -65.5(3) . . . 2_556 ?
B3 C1 B1 B2 37.08(18) . . . . ?
B3 C1 B1 B5 -105.55(18) . . . . ?
B3 C1 B1 B5 -2.3(2) . . . 2_556 ?
B3 C1 B2 B1 -141.87(17) . . . . ?
B3 C1 B2 B4 -39.40(14) . . . 2_556 ?
B3 C1 B2 B5 -102.30(17) . . . 2_556 ?
B3 C1 B4 B2 102.82(17) . . . 2_556 ?
B3 C1 B4 B3 39.55(14) . . . 2_556 ?
B3 C1 B4 B5 142.84(14) . . . . ?
B3 C1 B5 B1 66.6(2) . . . 2_556 ?
B3 C1 B5 B1 105.88(19) . . . . ?
B3 C1 B5 B2 3.9(2) . . . 2_556 ?
B3 C1 B5 B4 -35.88(15) . . . . ?
B3 B3 B4 C1 134.42(13) 2_556 . . . ?
B3 B3 B4 B2 37.92(12) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.39(12) 2_556 . . . ?
B3 B4 B5 C1 96.09(18) 2_556 . . . ?
B3 B4 B5 C1 32.84(13) . . . . ?
B3 B4 B5 B1 -0.01(19) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.26(18) . . . 2_556 ?
B3 B4 B5 B1 -0.95(15) . . . . ?
B3 B4 B5 B1 62.29(18) 2_556 . . . ?
B3 B4 B5 B2 -37.99(16) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.23(17) . . . 2_556 ?
B4 C1 C2 C3 165.55(18) . . . . ?
B4 C1 C2 C6 -16.1(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.06(18) . . . . ?
B4 C1 B1 B5 66.7(2) . . . 2_556 ?
B4 C1 B1 B5 -36.57(16) . . . . ?
B4 C1 B2 B1 -104.88(17) . . . . ?
B4 C1 B2 B3 36.99(15) . . . . ?
B4 C1 B2 B4 -2.41(18) . . . 2_556 ?
B4 C1 B2 B5 -65.31(19) . . . 2_556 ?
B4 C1 B3 B2 -141.72(16) . . . . ?
B4 C1 B3 B3 -39.76(17) . . . 2_556 ?
B4 C1 B3 B4 -102.60(16) . . . 2_556 ?
B4 C1 B5 B1 141.76(14) . . . . ?
B4 C1 B5 B1 102.48(16) . . . 2_556 ?
B4 C1 B5 B2 39.81(16) . . . 2_556 ?
B4 B2 B3 C1 134.72(17) 2_556 . . . ?
B4 B2 B3 B3 37.57(18) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.77(16) 2_556 . . . ?
B4 B3 B4 C1 96.41(16) 2_556 . . . ?
B4 B3 B4 B2 -0.1(2) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.0(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.37(17) 2_556 . . . ?
B5 C1 C2 C3 93.4(2) . . . . ?
B5 C1 C2 C6 -88.2(2) . . . . ?
B5 C1 B1 B1 40.04(17) . . . 2_556 ?
B5 C1 B1 B2 142.63(16) . . . . ?
B5 C1 B1 B5 103.29(16) . . . 2_556 ?
B5 C1 B2 B1 -36.10(15) . . . . ?
B5 C1 B2 B3 105.77(17) . . . . ?
B5 C1 B2 B4 66.37(19) . . . 2_556 ?
B5 C1 B2 B5 3.47(18) . . . 2_556 ?
B5 C1 B3 B2 -105.98(18) . . . . ?
B5 C1 B3 B3 -4.0(3) . . . 2_556 ?
B5 C1 B3 B4 -66.9(2) . . . 2_556 ?
B5 C1 B3 B4 35.74(16) . . . . ?
B5 C1 B4 B2 -40.02(16) . . . 2_556 ?
B5 C1 B4 B3 -103.30(16) . . . 2_556 ?
B5 C1 B4 B3 -142.84(14) . . . . ?
B5 B1 B2 C1 33.17(14) . . . . ?
B5 B1 B2 C1 134.73(17) 2_556 . . . ?
B5 B1 B2 B3 101.19(18) 2_556 . . . ?
B5 B1 B2 B3 -0.4(2) . . . . ?
B5 B1 B2 B4 38.07(16) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.5(2) . . . 2_556 ?
B5 B1 B2 B5 -101.55(16) . . . 2_556 ?
B5 B1 B5 C1 -96.29(16) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.5(2) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.41(17) 2_556 . . . ?
B5 B2 B3 C1 97.03(17) 2_556 . . . ?
B5 B2 B3 B3 -0.1(2) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.1(2) 2_556 . . . ?
B5 B2 B3 B4 -37.69(16) 2_556 . . 2_556 ?

_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 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_07_210_00
_database_code_depnum_ccdc_archive 'CCDC 2449393'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7450(4)
_cell_length_b                   13.2533(4)
_cell_length_c                   17.2693(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.876(2)
_cell_angle_gamma                90
_cell_volume                     4284.86(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    210.00(19)
_cell_measurement_theta_max      72.2020
_cell_measurement_theta_min      4.7060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.91a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20239
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.538
_diffrn_reflns_theta_min         4.087
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -8.00   0.50    0.12    --  -42.10 121.00  94.00  156
  2  ω     14.00  86.00   0.50    0.12    --   42.10-121.00  12.00  144
  3  ω     14.00  89.00   0.50    0.12    --   45.00-121.00  12.00  150
  4  ω    -98.00 -31.00   0.50    0.12    -- -103.00 121.00  94.00  134
  5  ω   -174.00 -90.00   0.50    0.12    -- -103.00-121.00  12.00  168
  6  ω    -56.00 -27.00   0.50    0.12    --  -42.10 -57.00 127.19   58
  7  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -90.00   98
  8  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-120.00   98
  9  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-150.00   98
 10  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00-180.00   98
 11  ω    -14.00  35.00   0.50    0.12    --  -42.10  38.00 -30.00   98
 12  ω   -174.00 -89.00   0.50    0.12    -- -103.00 -48.00 103.54  170
 13  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00 -30.00   82
 14  ω    -70.00 -29.00   0.50    0.12    -- -103.00  77.00-120.00   82
 15  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  82.91  128
 16  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -60.00  112
 17  ω   -167.00 -89.00   0.50    0.12    -- -103.00 -36.00  21.06  156
 18  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00 -14.87  128
 19  ω    -93.00 -29.00   0.50    0.12    -- -103.00  91.00  63.80  128
 20  ω    -92.00 -30.00   0.50    0.12    -- -103.00  98.00  -5.92  124
 21  ω   -102.00 -31.00   0.50    0.12    -- -103.00 130.00   4.67  142
 22  ω    -92.00 -30.00   0.50    0.12    -- -103.00  96.00 105.53  124
 23  ω    -93.00 -29.00   0.50    0.12    -- -103.00  93.00  13.80  128
 24  ω   -144.00 -88.00   0.50    0.12    -- -103.00 -19.00 -30.00  112
 25  ω   -171.00 -99.00   0.50    0.12    -- -103.00 -77.00 120.00  144
 26  ω    -93.00 -65.00   0.50    0.12    -- -103.00  91.00  44.26   56
 27  ω   -167.00-142.00   0.50    0.12    -- -103.00 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0179484000
_diffrn_orient_matrix_UB_12      -0.0734115000
_diffrn_orient_matrix_UB_13      0.0673411000
_diffrn_orient_matrix_UB_21      -0.0068454000
_diffrn_orient_matrix_UB_22      -0.0896552000
_diffrn_orient_matrix_UB_23      -0.0566405000
_diffrn_orient_matrix_UB_31      0.0800431000
_diffrn_orient_matrix_UB_32      0.0087823000
_diffrn_orient_matrix_UB_33      -0.0153129000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3363
_reflns_number_total             4145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+1.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42154(2) 0.74953(2) 0.74552(2) 0.01960(12) Uani 1 1 d . . . . .
O1 O 0.44524(7) 0.64949(12) 0.83153(8) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.56461(7) 0.64078(11) 0.83557(7) 0.0348(3) Uani 1 1 d . . . . .
O3 O 0.44092(7) 0.85102(11) 0.66175(7) 0.0350(3) Uani 1 1 d . . . . .
O4 O 0.56037(7) 0.85842(11) 0.67202(8) 0.0382(3) Uani 1 1 d . . . . .
O5 O 0.24965(9) 1.00966(15) 0.42008(11) 0.0588(5) Uani 1 1 d . . . . .
N1 N 0.31208(9) 0.74889(10) 0.74460(10) 0.0247(4) Uani 1 1 d . . . . .
N2A N 0.2431(7) 0.9858(7) 0.5488(5) 0.053(2) Uani 0.563(5) 1 d D . P A 1
N2B N 0.2507(10) 1.0219(9) 0.5498(7) 0.066(4) Uani 0.437(5) 1 d D . P A 2
C1 C 0.08286(10) 0.74991(12) 0.74708(12) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.16322(11) 0.74958(12) 0.74549(13) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.20423(9) 0.81899(15) 0.78845(11) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.181977 0.867773 0.818530 0.040 Uiso 1 1 calc R U . . .
C4 C 0.27764(8) 0.81612(15) 0.78684(10) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.304575 0.863276 0.816600 0.038 Uiso 1 1 calc R U . . .
C5 C 0.27335(8) 0.68149(15) 0.70371(10) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.297241 0.633658 0.674274 0.038 Uiso 1 1 calc R U . . .
C6 C 0.19944(9) 0.67865(15) 0.70256(11) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.174018 0.629526 0.673220 0.039 Uiso 1 1 calc R U . . .
C7 C 0.50436(9) 0.62070(14) 0.86080(9) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.50241(9) 0.55822(14) 0.93294(10) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.43990(10) 0.55121(16) 0.97259(11) 0.0339(4) Uani 1 1 d . . . . .
H9 H 0.398851 0.585949 0.953861 0.041 Uiso 1 1 calc R U . . .
C10 C 0.43730(10) 0.49387(15) 1.03918(11) 0.0327(4) Uani 1 1 d . . . . .
H10 H 0.394760 0.490088 1.065632 0.039 Uiso 1 1 calc R U . . .
C11 C 0.50062(9) 0.87913(14) 0.63954(9) 0.0275(4) Uani 1 1 d . . . . .
C12 C 0.50040(9) 0.94193(14) 0.56744(10) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.56390(10) 0.96566(17) 0.53370(12) 0.0353(4) Uani 1 1 d . . . . .
H13 H 0.607511 0.942781 0.556555 0.042 Uiso 1 1 calc R U . . .
C14 C 0.56342(10) 1.02269(17) 0.46677(12) 0.0367(5) Uani 1 1 d . . . . .
H14 H 0.606734 1.037718 0.444127 0.044 Uiso 1 1 calc R U . . .
C15A C 0.2497(2) 1.0383(6) 0.4875(3) 0.0485(13) Uani 0.563(5) 1 d D . P A 1
H15A H 0.255296 1.108158 0.495122 0.058 Uiso 0.563(5) 1 calc R U P A 1
C15B C 0.2458(3) 0.9748(7) 0.4844(4) 0.0471(16) Uani 0.437(5) 1 d D . P A 2
H15B H 0.238332 0.904753 0.487051 0.057 Uiso 0.437(5) 1 calc R U P A 2
C16A C 0.2479(7) 1.0278(7) 0.6273(6) 0.089(3) Uani 0.563(5) 1 d D . P A 1
H16A H 0.205006 1.010933 0.653628 0.133 Uiso 0.563(5) 1 calc R U P A 1
H16B H 0.252730 1.100524 0.624462 0.133 Uiso 0.563(5) 1 calc R U P A 1
H16C H 0.289206 0.999654 0.655719 0.133 Uiso 0.563(5) 1 calc R U P A 1
C16B C 0.2406(10) 0.9742(9) 0.6246(8) 0.092(4) Uani 0.437(5) 1 d D . P A 2
H16D H 0.283445 0.982461 0.657860 0.138 Uiso 0.437(5) 1 calc R U P A 2
H16E H 0.230967 0.902844 0.617011 0.138 Uiso 0.437(5) 1 calc R U P A 2
H16F H 0.200529 1.005499 0.648786 0.138 Uiso 0.437(5) 1 calc R U P A 2
C17A C 0.2374(3) 0.8761(4) 0.5430(4) 0.087(2) Uani 0.563(5) 1 d D . P A 1
H17A H 0.277017 0.845106 0.572440 0.130 Uiso 0.563(5) 1 calc R U P A 1
H17B H 0.238515 0.855981 0.489094 0.130 Uiso 0.563(5) 1 calc R U P A 1
H17C H 0.192743 0.854288 0.563734 0.130 Uiso 0.563(5) 1 calc R U P A 1
C17B C 0.2595(4) 1.1303(6) 0.5495(5) 0.086(3) Uani 0.437(5) 1 d D . P A 2
H17D H 0.256723 1.154573 0.496412 0.129 Uiso 0.437(5) 1 calc R U P A 2
H17E H 0.305595 1.147700 0.573762 0.129 Uiso 0.437(5) 1 calc R U P A 2
H17F H 0.221921 1.161256 0.577964 0.129 Uiso 0.437(5) 1 calc R U P A 2
B1 B 0.04168(11) 0.85871(19) 0.77530(16) 0.0399(6) Uani 1 1 d . . . . .
H1 H 0.069902 0.929791 0.791660 0.048 Uiso 1 1 calc R U . . .
B2 B 0.04683(13) 0.75056(18) 0.83611(15) 0.0393(6) Uani 1 1 d . . . . .
H2 H 0.078383 0.750911 0.892245 0.047 Uiso 1 1 calc R U . . .
B3 B 0.04199(11) 0.64162(18) 0.77515(16) 0.0394(5) Uani 1 1 d . . . . .
H3A H 0.070409 0.570618 0.791293 0.047 Uiso 1 1 calc R U . . .
B4 B 0.03366(11) 0.6835(2) 0.67749(15) 0.0400(6) Uani 1 1 d . . . . .
H4A H 0.056601 0.639927 0.629815 0.048 Uiso 1 1 calc R U . . .
B5 B 0.03424(11) 0.8172(2) 0.67744(15) 0.0396(6) Uani 1 1 d . . . . .
H5A H 0.057738 0.860751 0.630080 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9379(4) 2_656 ?
Zn1 O1 2.0237(13) . ?
Zn1 O2 2.0353(13) 2_656 ?
Zn1 O3 2.0215(13) . ?
Zn1 O4 2.0439(13) 2_656 ?
Zn1 N1 2.0510(18) . ?
O1 C7 1.254(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.258(2) . ?
O5 C15A 1.224(6) . ?
O5 C15B 1.208(7) . ?
N1 C4 1.338(2) . ?
N1 C5 1.331(2) . ?
N2A C15A 1.279(9) . ?
N2A C16A 1.464(9) . ?
N2A C17A 1.461(10) . ?
N2B C15B 1.290(12) . ?
N2B C16B 1.460(11) . ?
N2B C17B 1.446(12) . ?
C1 C2 1.508(3) . ?
C1 B1 1.718(3) . ?
C1 B2 1.710(3) . ?
C1 B3 1.708(3) . ?
C1 B4 1.720(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.389(3) . ?
C2 C6 1.395(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.498(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.390(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.497(2) . ?
C12 C13 1.387(3) . ?
C12 C14 1.389(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9400 . ?
C15A H15A 0.9400 . ?
C15B H15B 0.9400 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
B1 B1 1.752(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.777(4) . ?
B1 B5 1.776(4) . ?
B1 B5 1.764(3) 2_556 ?
B2 H2 1.1100 . ?
B2 B3 1.786(4) . ?
B2 B4 1.757(3) 2_556 ?
B2 B5 1.763(3) 2_556 ?
B3 B3 1.760(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.762(3) 2_556 ?
B3 B4 1.775(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.772(4) . ?
B5 H5A 1.1100 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 77.23(4) . 2_656 ?
O1 Zn1 O2 90.58(6) . 2_656 ?
O1 Zn1 O4 85.90(7) . 2_656 ?
O1 Zn1 N1 100.70(6) . . ?
O2 Zn1 Zn1 82.78(4) 2_656 2_656 ?
O2 Zn1 O4 163.14(6) 2_656 2_656 ?
O2 Zn1 N1 98.85(6) 2_656 . ?
O3 Zn1 Zn1 79.76(4) . 2_656 ?
O3 Zn1 O1 156.99(6) . . ?
O3 Zn1 O2 86.86(7) . 2_656 ?
O3 Zn1 O4 89.95(6) . 2_656 ?
O3 Zn1 N1 102.29(6) . . ?
O4 Zn1 Zn1 80.37(4) 2_656 2_656 ?
O4 Zn1 N1 98.00(6) 2_656 . ?
N1 Zn1 Zn1 177.41(5) . 2_656 ?
C7 O1 Zn1 130.71(12) . . ?
C7 O2 Zn1 122.36(12) . 2_656 ?
C11 O3 Zn1 127.60(12) . . ?
C11 O4 Zn1 125.30(12) . 2_656 ?
C4 N1 Zn1 120.20(12) . . ?
C5 N1 Zn1 121.71(12) . . ?
C5 N1 C4 118.08(16) . . ?
C15A N2A C16A 123.8(9) . . ?
C15A N2A C17A 119.7(8) . . ?
C17A N2A C16A 116.2(7) . . ?
C15B N2B C16B 124.0(12) . . ?
C15B N2B C17B 118.7(11) . . ?
C17B N2B C16B 117.0(9) . . ?
C2 C1 B1 118.11(14) . . ?
C2 C1 B2 117.15(17) . . ?
C2 C1 B3 117.73(14) . . ?
C2 C1 B4 119.13(16) . . ?
C2 C1 B5 118.89(16) . . ?
B1 C1 B4 113.26(15) . . ?
B1 C1 B5 62.19(14) . . ?
B2 C1 B1 62.44(14) . . ?
B2 C1 B4 114.13(15) . . ?
B2 C1 B5 113.99(15) . . ?
B3 C1 B1 114.24(17) . . ?
B3 C1 B2 63.01(14) . . ?
B3 C1 B4 62.37(14) . . ?
B3 C1 B5 113.85(15) . . ?
B4 C1 B5 61.98(16) . . ?
C3 C2 C1 120.99(17) . . ?
C3 C2 C6 117.32(18) . . ?
C6 C2 C1 121.68(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.82(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.62(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.97(17) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.18(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.87(16) . . ?
O1 C7 C8 116.46(15) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.20(16) . . ?
C10 C8 C7 120.64(15) 5_667 . ?
C10 C8 C9 119.16(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.85(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.99(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 O4 125.84(16) . . ?
O3 C11 C12 116.93(15) . . ?
O4 C11 C12 117.23(15) . . ?
C13 C12 C11 120.56(16) . . ?
C13 C12 C14 118.93(17) . 5_676 ?
C14 C12 C11 120.51(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.40(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.68(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.5(8) . . ?
O5 C15A H15A 115.7 . . ?
N2A C15A H15A 115.7 . . ?
O5 C15B N2B 127.9(11) . . ?
O5 C15B H15B 116.0 . . ?
N2B C15B H15B 116.0 . . ?
N2A C16A H16A 109.5 . . ?
N2A C16A H16B 109.5 . . ?
N2A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N2B C16B H16D 109.5 . . ?
N2B C16B H16E 109.5 . . ?
N2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1 B1 B1 105.12(15) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.57(13) . . ?
C1 B1 B5 59.00(13) . . ?
C1 B1 B5 104.71(17) . 2_556 ?
B1 B1 H1 121.9 2_556 . ?
B1 B1 B2 108.39(14) 2_556 . ?
B1 B1 B5 60.70(15) 2_556 2_556 ?
B1 B1 B5 59.99(17) 2_556 . ?
B2 B1 H1 121.5 . . ?
B5 B1 H1 121.2 . . ?
B5 B1 H1 122.2 2_556 . ?
B5 B1 B2 59.74(15) 2_556 . ?
B5 B1 B2 108.17(17) . . ?
B5 B1 B5 108.49(17) 2_556 . ?
C1 B2 B1 58.99(13) . . ?
C1 B2 H2 124.6 . . ?
C1 B2 B3 58.45(13) . . ?
C1 B2 B4 104.63(17) . 2_556 ?
C1 B2 B5 105.06(17) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.70(19) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.95(17) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.64(14) 2_556 . ?
B4 B2 B5 60.44(16) 2_556 2_556 ?
B5 B2 B1 59.77(13) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.99(17) 2_556 . ?
C1 B3 B2 58.53(13) . . ?
C1 B3 B3 105.23(15) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.46(17) . 2_556 ?
C1 B3 B4 59.13(13) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 107.98(14) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.80(16) 2_556 . ?
B3 B3 B4 60.54(15) 2_556 2_556 ?
B4 B3 B2 59.34(15) 2_556 . ?
B4 B3 B2 107.85(17) . . ?
B4 B3 H3A 122.5 2_556 . ?
B4 B3 H3A 121.5 . . ?
B4 B3 B4 107.93(17) 2_556 . ?
C1 B4 B2 105.16(16) . 2_556 ?
C1 B4 B3 104.63(17) . 2_556 ?
C1 B4 B3 58.50(13) . . ?
C1 B4 H4A 124.8 . . ?
C1 B4 B5 59.05(12) . . ?
B2 B4 B3 108.62(17) 2_556 . ?
B2 B4 B3 61.02(13) 2_556 2_556 ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 59.96(13) 2_556 . ?
B3 B4 B3 59.66(16) 2_556 . ?
B3 B4 H4A 121.5 . . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 B5 108.69(15) 2_556 . ?
B5 B4 B3 108.24(16) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.81(12) . . ?
C1 B5 B1 104.45(17) . 2_556 ?
C1 B5 B2 104.82(16) . 2_556 ?
C1 B5 B4 58.97(12) . . ?
C1 B5 H5A 124.6 . . ?
B1 B5 B1 59.32(16) 2_556 . ?
B1 B5 B4 107.86(15) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 60.50(13) 2_556 2_556 ?
B2 B5 B1 107.91(17) 2_556 . ?
B2 B5 B4 59.59(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.03(16) . . ?
B4 B5 H5A 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 O2 -8.9(3) . . . . ?
Zn1 O1 C7 C8 170.06(12) . . . . ?
Zn1 O2 C7 O1 13.4(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.57(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 169.85(12) . . . . ?
Zn1 O4 C11 O3 14.3(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.95(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.90(15) . . . . ?
Zn1 N1 C5 C6 179.38(15) . . . . ?
O1 C7 C8 C9 -12.6(3) . . . . ?
O1 C7 C8 C10 167.00(18) . . . 5_667 ?
O2 C7 C8 C9 166.46(18) . . . . ?
O2 C7 C8 C10 -13.9(3) . . . 5_667 ?
O3 C11 C12 C13 -172.08(18) . . . . ?
O3 C11 C12 C14 7.9(3) . . . 5_676 ?
O4 C11 C12 C13 7.3(3) . . . . ?
O4 C11 C12 C14 -172.76(19) . . . 5_676 ?
N1 C5 C6 C2 0.5(3) . . . . ?
C1 C2 C3 C4 179.07(18) . . . . ?
C1 C2 C6 C5 -179.52(19) . . . . ?
C1 B1 B2 B3 -33.63(15) . . . . ?
C1 B1 B2 B4 -96.61(18) . . . 2_556 ?
C1 B1 B2 B5 -134.53(17) . . . 2_556 ?
C1 B1 B5 B1 134.30(14) . . . 2_556 ?
C1 B1 B5 B2 96.81(18) . . . 2_556 ?
C1 B1 B5 B4 33.82(12) . . . . ?
C1 B2 B3 B3 -97.2(2) . . . 2_556 ?
C1 B2 B3 B4 -134.68(17) . . . 2_556 ?
C1 B2 B3 B4 -34.00(14) . . . . ?
C1 B3 B4 B2 -96.73(18) . . . 2_556 ?
C1 B3 B4 B3 -134.59(14) . . . 2_556 ?
C1 B3 B4 B5 -33.17(12) . . . . ?
C1 B4 B5 B1 -96.44(18) . . . 2_556 ?
C1 B4 B5 B1 -33.76(13) . . . . ?
C1 B4 B5 B2 -134.35(18) . . . 2_556 ?
C2 C1 B1 B1 149.7(2) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 109.7(2) . . . . ?
C2 C1 B1 B5 -147.29(18) . . . 2_556 ?
C2 C1 B2 B1 109.24(16) . . . . ?
C2 C1 B2 B3 -109.00(17) . . . . ?
C2 C1 B2 B4 -148.36(16) . . . 2_556 ?
C2 C1 B2 B5 148.88(16) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.86(19) . . . 2_556 ?
C2 C1 B3 B4 147.29(18) . . . 2_556 ?
C2 C1 B3 B4 -110.2(2) . . . . ?
C2 C1 B4 B2 -149.15(17) . . . 2_556 ?
C2 C1 B4 B3 147.46(17) . . . 2_556 ?
C2 C1 B4 B3 108.03(18) . . . . ?
C2 C1 B4 B5 -109.26(18) . . . . ?
C2 C1 B5 B1 -147.97(16) . . . 2_556 ?
C2 C1 B5 B1 -108.50(18) . . . . ?
C2 C1 B5 B2 149.28(17) . . . 2_556 ?
C2 C1 B5 B4 109.65(18) . . . . ?
C2 C3 C4 N1 0.5(3) . . . . ?
C3 C2 C6 C5 -1.0(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -1.1(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 179.99(18) . . . . ?
C8 C9 C10 C8 -0.4(3) . . . 5_667 ?
C10 C8 C9 C10 0.4(3) 5_667 . . . ?
C11 C12 C13 C14 179.32(19) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 176.5(9) . . . . ?
C16B N2B C15B O5 175.7(13) . . . . ?
C17A N2A C15A O5 2.7(15) . . . . ?
C17B N2B C15B O5 2(2) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.37(19) . . . . ?
B1 C1 B2 B3 141.75(17) . . . . ?
B1 C1 B2 B4 102.40(17) . . . 2_556 ?
B1 C1 B2 B5 39.63(15) . . . 2_556 ?
B1 C1 B3 B2 -37.00(18) . . . . ?
B1 C1 B3 B3 65.0(3) . . . 2_556 ?
B1 C1 B3 B4 104.67(19) . . . . ?
B1 C1 B3 B4 2.2(3) . . . 2_556 ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -66.8(2) . . . 2_556 ?
B1 C1 B4 B3 -106.22(19) . . . . ?
B1 C1 B4 B5 36.49(15) . . . . ?
B1 C1 B5 B1 -39.46(14) . . . 2_556 ?
B1 C1 B5 B2 -102.22(17) . . . 2_556 ?
B1 C1 B5 B4 -141.85(15) . . . . ?
B1 B1 B2 C1 96.8(2) 2_556 . . . ?
B1 B1 B2 B3 63.2(2) 2_556 . . . ?
B1 B1 B2 B4 0.2(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.70(19) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.30(14) 2_556 . . . ?
B1 B1 B5 B2 -37.49(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.48(13) 2_556 . . . ?
B1 B2 B3 C1 33.84(15) . . . . ?
B1 B2 B3 B3 -63.4(2) . . . 2_556 ?
B1 B2 B3 B4 -100.83(18) . . . 2_556 ?
B1 B2 B3 B4 -0.2(2) . . . . ?
B2 C1 C2 C3 -50.5(2) . . . . ?
B2 C1 C2 C6 128.0(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -39.54(16) . . . 2_556 ?
B2 C1 B1 B5 -142.53(17) . . . . ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 39.17(16) . . . 2_556 ?
B2 C1 B3 B4 141.67(16) . . . . ?
B2 C1 B4 B2 65.5(2) . . . 2_556 ?
B2 C1 B4 B3 2.2(2) . . . 2_556 ?
B2 C1 B4 B3 -37.27(16) . . . . ?
B2 C1 B4 B5 105.44(16) . . . . ?
B2 C1 B5 B1 -3.3(2) . . . 2_556 ?
B2 C1 B5 B1 36.18(16) . . . . ?
B2 C1 B5 B2 -66.04(19) . . . 2_556 ?
B2 C1 B5 B4 -105.67(16) . . . . ?
B2 B1 B5 C1 -33.12(14) . . . . ?
B2 B1 B5 B1 101.18(16) . . . 2_556 ?
B2 B1 B5 B2 63.7(2) . . . 2_556 ?
B2 B1 B5 B4 0.71(19) . . . . ?
B2 B3 B4 C1 33.76(14) . . . . ?
B2 B3 B4 B2 -63.0(2) . . . 2_556 ?
B2 B3 B4 B3 -100.83(16) . . . 2_556 ?
B2 B3 B4 B5 0.60(18) . . . . ?
B2 B4 B5 C1 134.35(18) 2_556 . . . ?
B2 B4 B5 B1 37.92(16) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.60(18) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 55.9(3) . . . . ?
B3 C1 B1 B1 -65.4(3) . . . 2_556 ?
B3 C1 B1 B2 37.22(18) . . . . ?
B3 C1 B1 B5 -105.30(19) . . . . ?
B3 C1 B1 B5 -2.3(3) . . . 2_556 ?
B3 C1 B2 B1 -141.75(17) . . . . ?
B3 C1 B2 B4 -39.36(15) . . . 2_556 ?
B3 C1 B2 B5 -102.12(18) . . . 2_556 ?
B3 C1 B4 B2 102.82(18) . . . 2_556 ?
B3 C1 B4 B3 39.44(14) . . . 2_556 ?
B3 C1 B4 B5 142.71(15) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B1 105.9(2) . . . . ?
B3 C1 B5 B2 3.7(2) . . . 2_556 ?
B3 C1 B5 B4 -35.94(15) . . . . ?
B3 B3 B4 C1 134.59(14) 2_556 . . . ?
B3 B3 B4 B2 37.85(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.42(13) 2_556 . . . ?
B3 B4 B5 C1 96.21(19) 2_556 . . . ?
B3 B4 B5 C1 32.95(13) . . . . ?
B3 B4 B5 B1 -63.49(19) . . . 2_556 ?
B3 B4 B5 B1 -0.2(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 62.45(19) 2_556 . . . ?
B3 B4 B5 B1 -0.81(16) . . . . ?
B3 B4 B5 B2 -101.40(18) . . . 2_556 ?
B3 B4 B5 B2 -38.15(16) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.25(19) . . . . ?
B4 C1 C2 C6 -16.3(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.12(18) . . . . ?
B4 C1 B1 B5 -36.41(16) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B2 B1 -104.73(17) . . . . ?
B4 C1 B2 B3 37.02(16) . . . . ?
B4 C1 B2 B4 -2.34(19) . . . 2_556 ?
B4 C1 B2 B5 -65.1(2) . . . 2_556 ?
B4 C1 B3 B2 -141.67(16) . . . . ?
B4 C1 B3 B3 -39.64(18) . . . 2_556 ?
B4 C1 B3 B4 -102.49(17) . . . 2_556 ?
B4 C1 B5 B1 141.85(15) . . . . ?
B4 C1 B5 B1 102.39(17) . . . 2_556 ?
B4 C1 B5 B2 39.63(16) . . . 2_556 ?
B4 B2 B3 C1 134.68(17) 2_556 . . . ?
B4 B2 B3 B3 37.48(19) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.67(16) 2_556 . . . ?
B4 B3 B4 C1 96.44(17) 2_556 . . . ?
B4 B3 B4 B2 -0.3(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.1(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.28(18) 2_556 . . . ?
B5 C1 C2 C3 93.1(2) . . . . ?
B5 C1 C2 C6 -88.4(2) . . . . ?
B5 C1 B1 B1 39.94(18) . . . 2_556 ?
B5 C1 B1 B2 142.53(17) . . . . ?
B5 C1 B1 B5 102.99(17) . . . 2_556 ?
B5 C1 B2 B1 -36.08(16) . . . . ?
B5 C1 B2 B3 105.67(17) . . . . ?
B5 C1 B2 B4 66.3(2) . . . 2_556 ?
B5 C1 B2 B5 3.55(19) . . . 2_556 ?
B5 C1 B3 B2 -105.88(18) . . . . ?
B5 C1 B3 B3 -3.9(3) . . . 2_556 ?
B5 C1 B3 B4 35.79(16) . . . . ?
B5 C1 B3 B4 -66.7(2) . . . 2_556 ?
B5 C1 B4 B2 -39.89(17) . . . 2_556 ?
B5 C1 B4 B3 -103.27(17) . . . 2_556 ?
B5 C1 B4 B3 -142.71(15) . . . . ?
B5 B1 B2 C1 33.29(14) . . . . ?
B5 B1 B2 C1 134.53(17) 2_556 . . . ?
B5 B1 B2 B3 -0.3(2) . . . . ?
B5 B1 B2 B3 100.90(18) 2_556 . . . ?
B5 B1 B2 B4 -63.3(2) . . . 2_556 ?
B5 B1 B2 B4 37.92(16) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.24(17) . . . 2_556 ?
B5 B1 B5 C1 -96.40(17) 2_556 . . . ?
B5 B1 B5 B1 37.9(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.4(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.58(18) 2_556 . . . ?
B5 B2 B3 C1 96.97(18) 2_556 . . . ?
B5 B2 B3 B3 -0.2(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 -37.71(16) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.0(2) 2_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.107
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_09_230_00
_database_code_depnum_ccdc_archive 'CCDC 2449395'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7410(4)
_cell_length_b                   13.2729(4)
_cell_length_c                   17.2493(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.731(2)
_cell_angle_gamma                90
_cell_volume                     4285.85(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    230.02(11)
_cell_measurement_theta_max      72.3120
_cell_measurement_theta_min      4.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44342
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_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            19961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.512
_diffrn_reflns_theta_min         4.083
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.02(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_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      0.0182544000
_diffrn_orient_matrix_UB_12      -0.0742856000
_diffrn_orient_matrix_UB_13      0.0666619000
_diffrn_orient_matrix_UB_21      -0.0063905000
_diffrn_orient_matrix_UB_22      -0.0886084000
_diffrn_orient_matrix_UB_23      -0.0575720000
_diffrn_orient_matrix_UB_31      0.0799941000
_diffrn_orient_matrix_UB_32      0.0099590000
_diffrn_orient_matrix_UB_33      -0.0154143000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3352
_reflns_number_total             4153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.058
_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)+(0.0688P)²+2.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42156(2) 0.74957(2) 0.74571(2) 0.02066(12) Uani 1 1 d . . . . .
O1 O 0.44510(7) 0.64956(12) 0.83176(8) 0.0409(4) Uani 1 1 d . . . . .
O2 O 0.56434(7) 0.64102(11) 0.83541(8) 0.0367(3) Uani 1 1 d . . . . .
O3 O 0.44090(7) 0.85096(11) 0.66182(8) 0.0369(3) Uani 1 1 d . . . . .
O4 O 0.56024(7) 0.85804(12) 0.67179(8) 0.0400(3) Uani 1 1 d . . . . .
O5 O 0.24969(10) 1.00915(16) 0.41975(11) 0.0635(5) Uani 1 1 d . . . . .
N1 N 0.31209(9) 0.74888(10) 0.74486(10) 0.0262(4) Uani 1 1 d . . . . .
N2A N 0.2432(9) 0.9862(8) 0.5492(5) 0.060(2) Uani 0.563(6) 1 d D . P A 1
N2B N 0.2507(12) 1.0214(10) 0.5493(7) 0.070(4) Uani 0.437(6) 1 d D . P A 2
C1 C 0.08291(10) 0.75004(12) 0.74707(12) 0.0286(5) Uani 1 1 d . . . . .
C2 C 0.16336(11) 0.74958(13) 0.74563(13) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.20413(9) 0.81882(16) 0.78862(11) 0.0355(4) Uani 1 1 d . . . . .
H3 H 0.181752 0.867453 0.818765 0.043 Uiso 1 1 calc R U . . .
C4 C 0.27753(9) 0.81604(16) 0.78699(11) 0.0336(4) Uani 1 1 d . . . . .
H4 H 0.304371 0.863264 0.816673 0.040 Uiso 1 1 calc R U . . .
C5 C 0.27345(9) 0.68174(16) 0.70393(11) 0.0336(4) Uani 1 1 d . . . . .
H5 H 0.297378 0.633884 0.674522 0.040 Uiso 1 1 calc R U . . .
C6 C 0.19960(9) 0.67916(16) 0.70268(12) 0.0345(4) Uani 1 1 d . . . . .
H6 H 0.174221 0.630327 0.673100 0.041 Uiso 1 1 calc R U . . .
C7 C 0.50408(10) 0.62103(14) 0.86083(10) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.50227(9) 0.55810(14) 0.93299(10) 0.0270(4) Uani 1 1 d . . . . .
C9 C 0.43984(10) 0.55071(17) 0.97278(11) 0.0355(5) Uani 1 1 d . . . . .
H9 H 0.398704 0.585235 0.954175 0.043 Uiso 1 1 calc R U . . .
C10 C 0.43739(10) 0.49342(16) 1.03920(11) 0.0346(5) Uani 1 1 d . . . . .
H10 H 0.394809 0.489235 1.065699 0.042 Uiso 1 1 calc R U . . .
C11 C 0.50065(10) 0.87907(14) 0.63941(10) 0.0290(4) Uani 1 1 d . . . . .
C12 C 0.50045(9) 0.94200(14) 0.56743(10) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.56387(10) 0.96625(17) 0.53388(12) 0.0382(5) Uani 1 1 d . . . . .
H13 H 0.607507 0.943699 0.556773 0.046 Uiso 1 1 calc R U . . .
C14 C 0.56333(10) 1.02347(17) 0.46690(12) 0.0387(5) Uani 1 1 d . . . . .
H14 H 0.606665 1.039127 0.444388 0.046 Uiso 1 1 calc R U . . .
C15A C 0.2497(2) 1.0382(6) 0.4875(4) 0.0542(15) Uani 0.563(6) 1 d D . P A 1
H15A H 0.255265 1.107992 0.494891 0.065 Uiso 0.563(6) 1 calc R U P A 1
C15B C 0.2462(3) 0.9753(7) 0.4841(4) 0.0497(17) Uani 0.437(6) 1 d D . P A 2
H15B H 0.239326 0.905292 0.486870 0.060 Uiso 0.437(6) 1 calc R U P A 2
C16A C 0.2475(8) 1.0282(7) 0.6276(6) 0.093(3) Uani 0.563(6) 1 d D . P A 1
H16A H 0.204730 1.010700 0.654077 0.139 Uiso 0.563(6) 1 calc R U P A 1
H16B H 0.251769 1.100898 0.624737 0.139 Uiso 0.563(6) 1 calc R U P A 1
H16C H 0.289027 1.000793 0.656068 0.139 Uiso 0.563(6) 1 calc R U P A 1
C16B C 0.2414(10) 0.9731(9) 0.6243(8) 0.091(4) Uani 0.437(6) 1 d D . P A 2
H16D H 0.284256 0.982510 0.657327 0.136 Uiso 0.437(6) 1 calc R U P A 2
H16E H 0.232836 0.901654 0.616613 0.136 Uiso 0.437(6) 1 calc R U P A 2
H16F H 0.200998 1.003103 0.648807 0.136 Uiso 0.437(6) 1 calc R U P A 2
C17A C 0.2378(3) 0.8761(5) 0.5421(4) 0.095(2) Uani 0.563(6) 1 d D . P A 1
H17A H 0.275362 0.844777 0.574388 0.142 Uiso 0.563(6) 1 calc R U P A 1
H17B H 0.242972 0.856807 0.488382 0.142 Uiso 0.563(6) 1 calc R U P A 1
H17C H 0.191653 0.854075 0.558708 0.142 Uiso 0.563(6) 1 calc R U P A 1
C17B C 0.2594(4) 1.1303(6) 0.5490(5) 0.091(3) Uani 0.437(6) 1 d D . P A 2
H17D H 0.256993 1.154646 0.495957 0.136 Uiso 0.437(6) 1 calc R U P A 2
H17E H 0.305347 1.147759 0.573634 0.136 Uiso 0.437(6) 1 calc R U P A 2
H17F H 0.221597 1.161180 0.577383 0.136 Uiso 0.437(6) 1 calc R U P A 2
B1 B 0.04149(12) 0.85864(19) 0.77523(17) 0.0439(6) Uani 1 1 d . . . . .
H1 H 0.069562 0.929721 0.791569 0.053 Uiso 1 1 calc R U . . .
B2 B 0.04661(14) 0.75095(19) 0.83596(16) 0.0439(7) Uani 1 1 d . . . . .
H2 H 0.078142 0.751550 0.892084 0.053 Uiso 1 1 calc R U . . .
B3 B 0.04180(12) 0.64191(19) 0.77524(18) 0.0442(6) Uani 1 1 d . . . . .
H3A H 0.070045 0.570962 0.791551 0.053 Uiso 1 1 calc R U . . .
B4 B 0.03395(11) 0.6838(2) 0.67753(16) 0.0442(6) Uani 1 1 d . . . . .
H4A H 0.057058 0.640269 0.629833 0.053 Uiso 1 1 calc R U . . .
B5 B 0.03450(12) 0.8170(2) 0.67747(16) 0.0438(6) Uani 1 1 d . . . . .
H5A H 0.058192 0.860242 0.630006 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9366(4) 2_656 ?
Zn1 O1 2.0241(13) . ?
Zn1 O2 2.0343(13) 2_656 ?
Zn1 O3 2.0215(13) . ?
Zn1 O4 2.0415(13) 2_656 ?
Zn1 N1 2.0510(18) . ?
O1 C7 1.251(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.230(7) . ?
O5 C15B 1.201(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.330(2) . ?
N2A C15A 1.280(10) . ?
N2A C16A 1.461(10) . ?
N2A C17A 1.469(11) . ?
N2B C15B 1.280(12) . ?
N2B C16B 1.462(11) . ?
N2B C17B 1.455(12) . ?
C1 C2 1.509(3) . ?
C1 B1 1.718(3) . ?
C1 B2 1.707(3) . ?
C1 B3 1.710(3) . ?
C1 B4 1.717(3) . ?
C1 B5 1.718(3) . ?
C2 C3 1.387(3) . ?
C2 C6 1.390(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.501(2) . ?
C8 C9 1.388(2) . ?
C8 C10 1.387(3) 5_667 ?
C9 H9 0.9400 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.496(2) . ?
C12 C13 1.384(3) . ?
C12 C14 1.386(3) 5_676 ?
C13 H13 0.9400 . ?
C13 C14 1.382(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 1.746(5) 2_556 ?
B1 H1 1.1100 . ?
B1 B2 1.772(4) . ?
B1 B5 1.764(3) 2_556 ?
B1 B5 1.774(4) . ?
B2 H2 1.1100 . ?
B2 B3 1.786(4) . ?
B2 B4 1.759(4) 2_556 ?
B2 B5 1.760(4) 2_556 ?
B3 B3 1.756(5) 2_556 ?
B3 H3A 1.1100 . ?
B3 B4 1.760(3) 2_556 ?
B3 B4 1.774(4) . ?
B4 H4A 1.1100 . ?
B4 B5 1.768(5) . ?
B5 H5A 1.1100 . ?

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 77.32(4) . 2_656 ?
O1 Zn1 O2 90.52(6) . 2_656 ?
O1 Zn1 O4 85.87(7) . 2_656 ?
O1 Zn1 N1 100.67(6) . . ?
O2 Zn1 Zn1 82.66(4) 2_656 2_656 ?
O2 Zn1 O4 162.94(6) 2_656 2_656 ?
O2 Zn1 N1 98.89(6) 2_656 . ?
O3 Zn1 Zn1 79.80(4) . 2_656 ?
O3 Zn1 O1 157.11(6) . . ?
O3 Zn1 O2 86.88(7) . 2_656 ?
O3 Zn1 O4 89.99(6) . 2_656 ?
O3 Zn1 N1 102.20(6) . . ?
O4 Zn1 Zn1 80.29(4) 2_656 2_656 ?
O4 Zn1 N1 98.16(6) 2_656 . ?
N1 Zn1 Zn1 177.51(5) . 2_656 ?
C7 O1 Zn1 130.56(12) . . ?
C7 O2 Zn1 122.47(12) . 2_656 ?
C11 O3 Zn1 127.57(12) . . ?
C11 O4 Zn1 125.60(12) . 2_656 ?
C4 N1 Zn1 120.24(12) . . ?
C5 N1 Zn1 121.74(12) . . ?
C5 N1 C4 118.01(16) . . ?
C15A N2A C16A 124.1(10) . . ?
C15A N2A C17A 118.4(9) . . ?
C16A N2A C17A 117.2(7) . . ?
C15B N2B C16B 124.3(12) . . ?
C15B N2B C17B 118.4(11) . . ?
C17B N2B C16B 117.2(9) . . ?
C2 C1 B1 118.24(15) . . ?
C2 C1 B2 117.13(18) . . ?
C2 C1 B3 117.73(15) . . ?
C2 C1 B4 119.17(16) . . ?
C2 C1 B5 119.04(16) . . ?
B2 C1 B1 62.31(15) . . ?
B2 C1 B3 63.03(15) . . ?
B2 C1 B4 114.11(16) . . ?
B2 C1 B5 113.85(16) . . ?
B3 C1 B1 114.08(18) . . ?
B3 C1 B4 62.35(15) . . ?
B3 C1 B5 113.74(16) . . ?
B4 C1 B1 113.17(16) . . ?
B4 C1 B5 61.95(17) . . ?
B5 C1 B1 62.16(15) . . ?
C3 C2 C1 120.91(17) . . ?
C3 C2 C6 117.38(18) . . ?
C6 C2 C1 121.70(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.63(18) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 122.95(18) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.27(18) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.93(17) . . ?
O1 C7 C8 116.54(16) . . ?
O2 C7 C8 117.53(16) . . ?
C9 C8 C7 120.15(16) . . ?
C10 C8 C7 120.73(16) 5_667 . ?
C10 C8 C9 119.12(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.83(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 120.05(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 116.95(16) . . ?
O4 C11 O3 125.65(17) . . ?
O4 C11 C12 117.40(16) . . ?
C13 C12 C11 120.55(16) . . ?
C13 C12 C14 118.98(17) . 5_676 ?
C14 C12 C11 120.47(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.69(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 128.7(9) . . ?
O5 C15A H15A 115.7 . . ?
N2A C15A H15A 115.7 . . ?
O5 C15B N2B 129.0(11) . . ?
O5 C15B H15B 115.5 . . ?
N2B C15B H15B 115.5 . . ?
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 105.23(16) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.53(14) . . ?
C1 B1 B5 104.67(18) . 2_556 ?
C1 B1 B5 58.90(14) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.46(15) 2_556 . ?
B1 B1 B5 60.14(18) 2_556 . ?
B1 B1 B5 60.72(15) 2_556 2_556 ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 108.05(18) . . ?
B5 B1 H1 121.3 . . ?
B5 B1 H1 122.2 2_556 . ?
B5 B1 B2 59.72(16) 2_556 . ?
B5 B1 B5 108.50(18) 2_556 . ?
C1 B2 B1 59.16(13) . . ?
C1 B2 H2 124.4 . . ?
C1 B2 B3 58.58(13) . . ?
C1 B2 B4 104.71(18) . 2_556 ?
C1 B2 B5 105.31(18) . 2_556 ?
B1 B2 H2 121.4 . . ?
B1 B2 B3 107.9(2) . . ?
B3 B2 H2 121.8 . . ?
B4 B2 B1 107.98(18) 2_556 . ?
B4 B2 H2 122.5 2_556 . ?
B4 B2 B3 59.53(14) 2_556 . ?
B4 B2 B5 60.30(17) 2_556 2_556 ?
B5 B2 B1 59.90(14) 2_556 . ?
B5 B2 H2 122.1 2_556 . ?
B5 B2 B3 107.88(18) 2_556 . ?
C1 B3 B2 58.39(14) . . ?
C1 B3 B3 105.22(16) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.52(18) . 2_556 ?
C1 B3 B4 59.02(14) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 108.04(15) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.82(18) 2_556 . ?
B3 B3 B4 60.61(16) 2_556 2_556 ?
B4 B3 B2 59.47(16) 2_556 . ?
B4 B3 B2 107.62(18) . . ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.6 . . ?
B4 B3 B4 107.97(17) 2_556 . ?
C1 B4 B2 105.05(17) . 2_556 ?
C1 B4 B3 104.73(18) . 2_556 ?
C1 B4 B3 58.63(13) . . ?
C1 B4 H4A 124.7 . . ?
C1 B4 B5 59.03(13) . . ?
B2 B4 B3 108.43(18) 2_556 . ?
B2 B4 B3 61.00(14) 2_556 2_556 ?
B2 B4 H4A 121.9 2_556 . ?
B2 B4 B5 59.88(14) 2_556 . ?
B3 B4 B3 59.57(17) 2_556 . ?
B3 B4 H4A 121.6 . . ?
B3 B4 H4A 122.0 2_556 . ?
B3 B4 B5 108.71(16) 2_556 . ?
B5 B4 B3 108.27(17) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 58.94(13) . . ?
C1 B5 B1 104.49(18) . 2_556 ?
C1 B5 B2 104.98(17) . 2_556 ?
C1 B5 B4 59.02(13) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.14(17) 2_556 . ?
B1 B5 B4 107.97(15) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 60.38(14) 2_556 2_556 ?
B2 B5 B1 107.74(17) 2_556 . ?
B2 B5 B4 59.81(14) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.15(17) . . ?
B4 B5 H5A 121.4 . . ?

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 -9.1(3) . . . . ?
Zn1 O1 C7 C8 170.29(13) . . . . ?
Zn1 O2 C7 O1 13.6(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.80(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.2(3) . . . . ?
Zn1 O3 C11 C12 170.02(12) . . . . ?
Zn1 O4 C11 O3 14.1(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.20(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.89(16) . . . . ?
Zn1 N1 C5 C6 179.60(16) . . . . ?
O1 C7 C8 C9 -12.7(3) . . . . ?
O1 C7 C8 C10 167.20(18) . . . 5_667 ?
O2 C7 C8 C9 166.71(19) . . . . ?
O2 C7 C8 C10 -13.4(3) . . . 5_667 ?
O3 C11 C12 C13 -172.52(19) . . . . ?
O3 C11 C12 C14 7.2(3) . . . 5_676 ?
O4 C11 C12 C13 6.8(3) . . . . ?
O4 C11 C12 C14 -173.49(19) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.26(19) . . . . ?
C1 C2 C6 C5 -179.50(19) . . . . ?
C1 B1 B2 B3 -33.83(15) . . . . ?
C1 B1 B2 B4 -96.73(19) . . . 2_556 ?
C1 B1 B2 B5 -134.54(18) . . . 2_556 ?
C1 B1 B5 B1 134.43(14) . . . 2_556 ?
C1 B1 B5 B2 97.14(19) . . . 2_556 ?
C1 B1 B5 B4 33.92(13) . . . . ?
C1 B2 B3 B3 -97.1(2) . . . 2_556 ?
C1 B2 B3 B4 -134.80(18) . . . 2_556 ?
C1 B2 B3 B4 -33.94(15) . . . . ?
C1 B3 B4 B2 -96.74(19) . . . 2_556 ?
C1 B3 B4 B3 -134.70(14) . . . 2_556 ?
C1 B3 B4 B5 -33.28(13) . . . . ?
C1 B4 B5 B1 -33.89(13) . . . . ?
C1 B4 B5 B1 -96.43(19) . . . 2_556 ?
C1 B4 B5 B2 -134.27(19) . . . 2_556 ?
C2 C1 B1 B1 149.8(2) . . . 2_556 ?
C2 C1 B1 B2 -107.6(2) . . . . ?
C2 C1 B1 B5 -147.14(19) . . . 2_556 ?
C2 C1 B1 B5 109.8(2) . . . . ?
C2 C1 B2 B1 109.36(17) . . . . ?
C2 C1 B2 B3 -109.02(17) . . . . ?
C2 C1 B2 B4 -148.23(16) . . . 2_556 ?
C2 C1 B2 B5 149.10(16) . . . 2_556 ?
C2 C1 B3 B2 108.1(2) . . . . ?
C2 C1 B3 B3 -149.8(2) . . . 2_556 ?
C2 C1 B3 B4 -110.3(2) . . . . ?
C2 C1 B3 B4 147.25(19) . . . 2_556 ?
C2 C1 B4 B2 -149.32(18) . . . 2_556 ?
C2 C1 B4 B3 108.00(19) . . . . ?
C2 C1 B4 B3 147.33(17) . . . 2_556 ?
C2 C1 B4 B5 -109.42(19) . . . . ?
C2 C1 B5 B1 -108.59(18) . . . . ?
C2 C1 B5 B1 -147.87(17) . . . 2_556 ?
C2 C1 B5 B2 149.47(18) . . . 2_556 ?
C2 C1 B5 B4 109.62(19) . . . . ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.7(3) . . . . ?
C4 N1 C5 C6 0.6(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.4(3) . . . . ?
C7 C8 C9 C10 -179.86(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 0.4(4) . . . 5_676 ?
C14 C12 C13 C14 -0.4(4) 5_676 . . . ?
C16A N2A C15A O5 176.8(11) . . . . ?
C16B N2B C15B O5 176.2(14) . . . . ?
C17A N2A C15A O5 2.9(19) . . . . ?
C17B N2B C15B O5 2(3) . . . . ?
B1 C1 C2 C3 21.1(3) . . . . ?
B1 C1 C2 C6 -160.2(2) . . . . ?
B1 C1 B2 B3 141.62(18) . . . . ?
B1 C1 B2 B4 102.41(18) . . . 2_556 ?
B1 C1 B2 B5 39.74(16) . . . 2_556 ?
B1 C1 B3 B2 -37.02(19) . . . . ?
B1 C1 B3 B3 65.1(3) . . . 2_556 ?
B1 C1 B3 B4 104.6(2) . . . . ?
B1 C1 B3 B4 2.1(3) . . . 2_556 ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -106.1(2) . . . . ?
B1 C1 B4 B3 -66.7(2) . . . 2_556 ?
B1 C1 B4 B5 36.51(16) . . . . ?
B1 C1 B5 B1 -39.28(15) . . . 2_556 ?
B1 C1 B5 B2 -101.94(19) . . . 2_556 ?
B1 C1 B5 B4 -141.79(15) . . . . ?
B1 B1 B2 C1 96.9(2) 2_556 . . . ?
B1 B1 B2 B3 63.1(3) 2_556 . . . ?
B1 B1 B2 B4 0.2(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.6(2) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.43(14) 2_556 . . . ?
B1 B1 B5 B2 -37.30(14) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.51(13) 2_556 . . . ?
B1 B2 B3 C1 34.06(15) . . . . ?
B1 B2 B3 B3 -63.0(3) . . . 2_556 ?
B1 B2 B3 B4 -100.74(19) . . . 2_556 ?
B1 B2 B3 B4 0.1(2) . . . . ?
B2 C1 C2 C3 -50.4(3) . . . . ?
B2 C1 C2 C6 128.3(2) . . . . ?
B2 C1 B1 B1 -102.6(2) . . . 2_556 ?
B2 C1 B1 B5 -142.53(17) . . . . ?
B2 C1 B1 B5 -39.51(17) . . . 2_556 ?
B2 C1 B3 B3 102.1(2) . . . 2_556 ?
B2 C1 B3 B4 39.15(17) . . . 2_556 ?
B2 C1 B3 B4 141.64(17) . . . . ?
B2 C1 B4 B2 65.4(2) . . . 2_556 ?
B2 C1 B4 B3 2.0(2) . . . 2_556 ?
B2 C1 B4 B3 -37.30(17) . . . . ?
B2 C1 B4 B5 105.27(17) . . . . ?
B2 C1 B5 B1 36.09(17) . . . . ?
B2 C1 B5 B1 -3.2(2) . . . 2_556 ?
B2 C1 B5 B2 -65.9(2) . . . 2_556 ?
B2 C1 B5 B4 -105.70(17) . . . . ?
B2 B1 B5 C1 -33.08(15) . . . . ?
B2 B1 B5 B1 101.35(17) . . . 2_556 ?
B2 B1 B5 B2 64.1(2) . . . 2_556 ?
B2 B1 B5 B4 0.85(19) . . . . ?
B2 B3 B4 C1 33.68(15) . . . . ?
B2 B3 B4 B2 -63.1(2) . . . 2_556 ?
B2 B3 B4 B3 -101.02(17) . . . 2_556 ?
B2 B3 B4 B5 0.39(19) . . . . ?
B2 B4 B5 C1 134.27(19) 2_556 . . . ?
B2 B4 B5 B1 37.84(17) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.38(19) 2_556 . . . ?
B3 C1 C2 C3 -122.6(2) . . . . ?
B3 C1 C2 C6 56.2(3) . . . . ?
B3 C1 B1 B1 -65.3(3) . . . 2_556 ?
B3 C1 B1 B2 37.30(19) . . . . ?
B3 C1 B1 B5 -2.2(3) . . . 2_556 ?
B3 C1 B1 B5 -105.2(2) . . . . ?
B3 C1 B2 B1 -141.62(18) . . . . ?
B3 C1 B2 B4 -39.22(16) . . . 2_556 ?
B3 C1 B2 B5 -101.88(19) . . . 2_556 ?
B3 C1 B4 B2 102.68(19) . . . 2_556 ?
B3 C1 B4 B3 39.32(15) . . . 2_556 ?
B3 C1 B4 B5 142.57(15) . . . . ?
B3 C1 B5 B1 105.8(2) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -36.02(16) . . . . ?
B3 B3 B4 C1 134.70(14) 2_556 . . . ?
B3 B3 B4 B2 37.96(14) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.41(13) 2_556 . . . ?
B3 B4 B5 C1 33.13(13) . . . . ?
B3 B4 B5 C1 96.3(2) 2_556 . . . ?
B3 B4 B5 B1 62.4(2) 2_556 . . . ?
B3 B4 B5 B1 -63.3(2) . . . 2_556 ?
B3 B4 B5 B1 -0.77(17) . . . . ?
B3 B4 B5 B1 -0.1(2) 2_556 . . 2_556 ?
B3 B4 B5 B2 -37.97(17) 2_556 . . 2_556 ?
B3 B4 B5 B2 -101.15(19) . . . 2_556 ?
B4 C1 C2 C3 165.3(2) . . . . ?
B4 C1 C2 C6 -15.9(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.10(19) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B1 B5 -36.43(17) . . . . ?
B4 C1 B2 B1 -104.59(18) . . . . ?
B4 C1 B2 B3 37.03(17) . . . . ?
B4 C1 B2 B4 -2.2(2) . . . 2_556 ?
B4 C1 B2 B5 -64.9(2) . . . 2_556 ?
B4 C1 B3 B2 -141.64(17) . . . . ?
B4 C1 B3 B3 -39.6(2) . . . 2_556 ?
B4 C1 B3 B4 -102.49(18) . . . 2_556 ?
B4 C1 B5 B1 141.79(15) . . . . ?
B4 C1 B5 B1 102.51(18) . . . 2_556 ?
B4 C1 B5 B2 39.85(18) . . . 2_556 ?
B4 B2 B3 C1 134.80(18) 2_556 . . . ?
B4 B2 B3 B3 37.7(2) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.87(17) 2_556 . . . ?
B4 B3 B4 C1 96.47(18) 2_556 . . . ?
B4 B3 B4 B2 -0.3(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.2(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.18(19) 2_556 . . . ?
B5 C1 C2 C3 93.1(3) . . . . ?
B5 C1 C2 C6 -88.1(2) . . . . ?
B5 C1 B1 B1 39.93(19) . . . 2_556 ?
B5 C1 B1 B2 142.53(17) . . . . ?
B5 C1 B1 B5 103.01(18) . . . 2_556 ?
B5 C1 B2 B1 -36.03(17) . . . . ?
B5 C1 B2 B3 105.59(18) . . . . ?
B5 C1 B2 B4 66.4(2) . . . 2_556 ?
B5 C1 B2 B5 3.7(2) . . . 2_556 ?
B5 C1 B3 B2 -105.77(19) . . . . ?
B5 C1 B3 B3 -3.7(3) . . . 2_556 ?
B5 C1 B3 B4 35.87(17) . . . . ?
B5 C1 B3 B4 -66.6(2) . . . 2_556 ?
B5 C1 B4 B2 -39.89(18) . . . 2_556 ?
B5 C1 B4 B3 -142.57(15) . . . . ?
B5 C1 B4 B3 -103.25(18) . . . 2_556 ?
B5 B1 B2 C1 134.54(18) 2_556 . . . ?
B5 B1 B2 C1 33.23(15) . . . . ?
B5 B1 B2 B3 100.71(19) 2_556 . . . ?
B5 B1 B2 B3 -0.6(2) . . . . ?
B5 B1 B2 B4 37.80(18) 2_556 . . 2_556 ?
B5 B1 B2 B4 -63.5(2) . . . 2_556 ?
B5 B1 B2 B5 -101.31(17) . . . 2_556 ?
B5 B1 B5 C1 -96.32(18) 2_556 . . . ?
B5 B1 B5 B1 38.1(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.8(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.40(19) 2_556 . . . ?
B5 B2 B3 C1 97.35(19) 2_556 . . . ?
B5 B2 B3 B3 0.2(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.4(2) 2_556 . . . ?
B5 B2 B3 B4 -37.46(17) 2_556 . . 2_556 ?

_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 1.940
_oxdiff_exptl_absorpt_empirical_full_min 0.573
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_06_200_00
_database_code_depnum_ccdc_archive 'CCDC 2449392'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7457(4)
_cell_length_b                   13.2436(3)
_cell_length_c                   17.2756(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.917(2)
_cell_angle_gamma                90
_cell_volume                     4283.29(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      71.7580
_cell_measurement_theta_min      4.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49087
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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       -21
_diffrn_reflns_number            20393
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.445
_diffrn_reflns_theta_min         4.089
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_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      0.0183453000
_diffrn_orient_matrix_UB_12      -0.0725085000
_diffrn_orient_matrix_UB_13      0.0678595000
_diffrn_orient_matrix_UB_21      -0.0065408000
_diffrn_orient_matrix_UB_22      -0.0904414000
_diffrn_orient_matrix_UB_23      -0.0559417000
_diffrn_orient_matrix_UB_31      0.0799822000
_diffrn_orient_matrix_UB_32      0.0092217000
_diffrn_orient_matrix_UB_33      -0.0154376000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3425
_reflns_number_total             4143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.074
_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)+(0.0705P)²+2.4443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42153(2) 0.74952(2) 0.74543(2) 0.01907(12) Uani 1 1 d . . . . .
O1 O 0.44538(7) 0.64967(12) 0.83146(8) 0.0379(3) Uani 1 1 d . . . . .
O2 O 0.56462(7) 0.64053(11) 0.83553(8) 0.0338(3) Uani 1 1 d . . . . .
O3 O 0.44096(7) 0.85096(11) 0.66169(8) 0.0336(3) Uani 1 1 d . . . . .
O4 O 0.56035(7) 0.85858(12) 0.67217(8) 0.0369(3) Uani 1 1 d . . . . .
O5 O 0.24967(9) 1.00981(15) 0.42003(11) 0.0562(5) Uani 1 1 d . . . . .
N1 N 0.31213(9) 0.74890(10) 0.74464(10) 0.0240(4) Uani 1 1 d . . . . .
N2A N 0.2443(9) 0.9858(7) 0.5495(5) 0.052(2) Uani 0.564(6) 1 d D . P A 1
N2B N 0.2486(12) 1.0219(9) 0.5492(7) 0.063(4) Uani 0.436(6) 1 d D . P A 2
C1 C 0.08294(10) 0.75001(12) 0.74700(12) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.16320(11) 0.74958(12) 0.74524(13) 0.0272(4) Uani 1 1 d . . . . .
C3 C 0.20428(9) 0.81909(15) 0.78841(11) 0.0320(4) Uani 1 1 d . . . . .
H3 H 0.181802 0.868234 0.818968 0.038 Uiso 1 1 calc R U . . .
C4 C 0.27775(9) 0.81633(15) 0.78666(11) 0.0306(4) Uani 1 1 d . . . . .
H4 H 0.304996 0.864251 0.816490 0.037 Uiso 1 1 calc R U . . .
C5 C 0.27331(9) 0.68127(15) 0.70364(11) 0.0301(4) Uani 1 1 d . . . . .
H5 H 0.297420 0.632850 0.673933 0.036 Uiso 1 1 calc R U . . .
C6 C 0.19944(9) 0.67860(15) 0.70253(11) 0.0319(4) Uani 1 1 d . . . . .
H6 H 0.173718 0.628862 0.672940 0.038 Uiso 1 1 calc R U . . .
C7 C 0.50439(10) 0.62069(14) 0.86081(10) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.50243(9) 0.55816(14) 0.93289(10) 0.0246(4) Uani 1 1 d . . . . .
C9 C 0.43992(10) 0.55150(16) 0.97255(11) 0.0323(4) Uani 1 1 d . . . . .
H9 H 0.398495 0.586786 0.953630 0.039 Uiso 1 1 calc R U . . .
C10 C 0.43732(10) 0.49413(15) 1.03923(11) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.394358 0.490463 1.065986 0.038 Uiso 1 1 calc R U . . .
C11 C 0.50067(10) 0.87917(14) 0.63961(10) 0.0267(4) Uani 1 1 d . . . . .
C12 C 0.50041(9) 0.94213(14) 0.56748(10) 0.0249(4) Uani 1 1 d . . . . .
C13 C 0.56396(10) 0.96542(17) 0.53359(12) 0.0343(5) Uani 1 1 d . . . . .
H13 H 0.608015 0.941978 0.556572 0.041 Uiso 1 1 calc R U . . .
C14 C 0.56346(10) 1.02244(17) 0.46670(12) 0.0349(5) Uani 1 1 d . . . . .
H14 H 0.607214 1.037608 0.443797 0.042 Uiso 1 1 calc R U . . .
C15A C 0.2498(2) 1.0382(5) 0.4873(3) 0.0463(13) Uani 0.564(6) 1 d D . P A 1
H15A H 0.254615 1.109006 0.494814 0.056 Uiso 0.564(6) 1 calc R U P A 1
C15B C 0.2459(3) 0.9746(7) 0.4845(4) 0.0479(18) Uani 0.436(6) 1 d D . P A 2
H15B H 0.240276 0.903445 0.487268 0.057 Uiso 0.436(6) 1 calc R U P A 2
C16A C 0.2466(7) 1.0281(7) 0.6275(6) 0.083(3) Uani 0.564(6) 1 d D . P A 1
H16A H 0.203387 1.008458 0.653374 0.125 Uiso 0.564(6) 1 calc R U P A 1
H16B H 0.249158 1.101932 0.624499 0.125 Uiso 0.564(6) 1 calc R U P A 1
H16C H 0.288758 1.002460 0.657096 0.125 Uiso 0.564(6) 1 calc R U P A 1
C16B C 0.2418(9) 0.9728(8) 0.6236(8) 0.083(3) Uani 0.436(6) 1 d D . P A 2
H16D H 0.286084 0.981987 0.655559 0.124 Uiso 0.436(6) 1 calc R U P A 2
H16E H 0.233028 0.900480 0.615598 0.124 Uiso 0.436(6) 1 calc R U P A 2
H16F H 0.201868 1.002666 0.649996 0.124 Uiso 0.436(6) 1 calc R U P A 2
C17A C 0.2374(3) 0.8759(4) 0.5429(4) 0.083(2) Uani 0.564(6) 1 d D . P A 1
H17A H 0.275033 0.843389 0.575519 0.125 Uiso 0.564(6) 1 calc R U P A 1
H17B H 0.241999 0.855722 0.488781 0.125 Uiso 0.564(6) 1 calc R U P A 1
H17C H 0.190554 0.855084 0.559919 0.125 Uiso 0.564(6) 1 calc R U P A 1
C17B C 0.2593(4) 1.1301(6) 0.5499(5) 0.084(3) Uani 0.436(6) 1 d D . P A 2
H17D H 0.258602 1.155258 0.496485 0.126 Uiso 0.436(6) 1 calc R U P A 2
H17E H 0.305568 1.145815 0.576140 0.126 Uiso 0.436(6) 1 calc R U P A 2
H17F H 0.221095 1.162588 0.577466 0.126 Uiso 0.436(6) 1 calc R U P A 2
B1 B 0.04156(11) 0.85889(18) 0.77522(16) 0.0381(5) Uani 1 1 d . . . . .
H1 H 0.069933 0.930758 0.791694 0.046 Uiso 1 1 calc R U . . .
B2 B 0.04701(13) 0.75080(18) 0.83607(16) 0.0378(6) Uani 1 1 d . . . . .
H2 H 0.078998 0.751334 0.892620 0.045 Uiso 1 1 calc R U . . .
B3 B 0.04198(11) 0.64143(18) 0.77511(16) 0.0380(5) Uani 1 1 d . . . . .
H3A H 0.070606 0.569679 0.791375 0.046 Uiso 1 1 calc R U . . .
B4 B 0.03359(11) 0.6834(2) 0.67729(15) 0.0386(6) Uani 1 1 d . . . . .
H4A H 0.056610 0.639402 0.629138 0.046 Uiso 1 1 calc R U . . .
B5 B 0.03419(11) 0.8173(2) 0.67740(15) 0.0376(5) Uani 1 1 d . . . . .
H5A H 0.057904 0.861150 0.629605 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9381(4) 2_656 ?
Zn1 O1 2.0224(13) . ?
Zn1 O2 2.0358(13) 2_656 ?
Zn1 O3 2.0208(13) . ?
Zn1 O4 2.0442(13) 2_656 ?
Zn1 N1 2.0502(18) . ?
O1 C7 1.253(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.256(2) . ?
O5 C15A 1.222(6) . ?
O5 C15B 1.212(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.335(2) . ?
N2A C15A 1.287(9) . ?
N2A C16A 1.459(9) . ?
N2A C17A 1.465(10) . ?
N2B C15B 1.280(12) . ?
N2B C16B 1.452(11) . ?
N2B C17B 1.448(11) . ?
C1 C2 1.506(3) . ?
C1 B1 1.720(3) . ?
C1 B2 1.711(3) . ?
C1 B3 1.712(3) . ?
C1 B4 1.724(3) . ?
C1 B5 1.721(3) . ?
C2 C3 1.392(3) . ?
C2 C6 1.393(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 1.498(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.390(3) 5_667 ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.499(2) . ?
C12 C13 1.389(3) . ?
C12 C14 1.389(3) 5_676 ?
C13 H13 0.9500 . ?
C13 C14 1.380(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 1.746(5) 2_556 ?
B1 H1 1.1200 . ?
B1 B2 1.776(4) . ?
B1 B5 1.763(3) 2_556 ?
B1 B5 1.776(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.791(4) . ?
B2 B4 1.760(3) 2_556 ?
B2 B5 1.763(3) 2_556 ?
B3 B3 1.758(5) 2_556 ?
B3 H3A 1.1200 . ?
B3 B4 1.764(3) 2_556 ?
B3 B4 1.778(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.773(4) . ?
B5 H5A 1.1200 . ?

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 77.13(4) . 2_656 ?
O1 Zn1 O2 90.58(6) . 2_656 ?
O1 Zn1 O4 85.85(7) . 2_656 ?
O1 Zn1 N1 100.71(6) . . ?
O2 Zn1 Zn1 82.80(4) 2_656 2_656 ?
O2 Zn1 O4 163.13(6) 2_656 2_656 ?
O2 Zn1 N1 98.92(6) 2_656 . ?
O3 Zn1 Zn1 79.75(4) . 2_656 ?
O3 Zn1 O1 156.87(6) . . ?
O3 Zn1 O2 86.88(7) . 2_656 ?
O3 Zn1 O4 89.96(6) . 2_656 ?
O3 Zn1 N1 102.39(6) . . ?
O4 Zn1 Zn1 80.34(4) 2_656 2_656 ?
O4 Zn1 N1 97.94(6) 2_656 . ?
N1 Zn1 Zn1 177.29(5) . 2_656 ?
C7 O1 Zn1 130.92(12) . . ?
C7 O2 Zn1 122.29(12) . 2_656 ?
C11 O3 Zn1 127.61(12) . . ?
C11 O4 Zn1 125.29(12) . 2_656 ?
C4 N1 Zn1 120.23(12) . . ?
C5 N1 Zn1 121.63(12) . . ?
C5 N1 C4 118.14(16) . . ?
C15A N2A C16A 124.3(9) . . ?
C15A N2A C17A 118.8(8) . . ?
C16A N2A C17A 116.9(7) . . ?
C15B N2B C16B 123.6(12) . . ?
C15B N2B C17B 119.4(11) . . ?
C17B N2B C16B 117.0(9) . . ?
C2 C1 B1 118.31(14) . . ?
C2 C1 B2 117.22(17) . . ?
C2 C1 B3 117.73(14) . . ?
C2 C1 B4 119.02(16) . . ?
C2 C1 B5 118.89(16) . . ?
B1 C1 B4 113.17(15) . . ?
B1 C1 B5 62.16(14) . . ?
B2 C1 B1 62.35(14) . . ?
B2 C1 B3 63.08(14) . . ?
B2 C1 B4 114.19(16) . . ?
B2 C1 B5 113.94(15) . . ?
B3 C1 B1 114.12(17) . . ?
B3 C1 B4 62.35(14) . . ?
B3 C1 B5 113.78(15) . . ?
B5 C1 B4 61.95(16) . . ?
C3 C2 C1 120.83(17) . . ?
C3 C2 C6 117.29(18) . . ?
C6 C2 C1 121.85(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.61(17) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.86(17) . . ?
C6 C5 H5 118.6 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.33(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.77(16) . . ?
O1 C7 C8 116.56(15) . . ?
O2 C7 C8 117.66(16) . . ?
C9 C8 C7 120.13(16) . . ?
C10 C8 C7 120.65(16) 5_667 . ?
C10 C8 C9 119.22(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.79(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 H10 120.0 5_667 . ?
C9 C10 C8 119.99(17) . 5_667 ?
C9 C10 H10 120.0 . . ?
O3 C11 C12 116.88(16) . . ?
O4 C11 O3 125.86(16) . . ?
O4 C11 C12 117.26(16) . . ?
C13 C12 C11 120.49(16) . . ?
C13 C12 C14 119.02(17) . 5_676 ?
C14 C12 C11 120.48(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.34(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.7 5_676 . ?
C13 C14 C12 120.64(17) . 5_676 ?
C13 C14 H14 119.7 . . ?
O5 C15A N2A 129.1(8) . . ?
O5 C15A H15A 115.4 . . ?
N2A C15A H15A 115.4 . . ?
O5 C15B N2B 127.8(11) . . ?
O5 C15B H15B 116.1 . . ?
N2B C15B H15B 116.1 . . ?
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 105.21(15) . 2_556 ?
C1 B1 H1 124.7 . . ?
C1 B1 B2 58.59(13) . . ?
C1 B1 B5 104.78(17) . 2_556 ?
C1 B1 B5 58.96(13) . . ?
B1 B1 H1 121.8 2_556 . ?
B1 B1 B2 108.56(14) 2_556 . ?
B1 B1 B5 60.06(16) 2_556 . ?
B1 B1 B5 60.81(15) 2_556 2_556 ?
B2 B1 H1 121.5 . . ?
B2 B1 B5 108.21(17) . . ?
B5 B1 H1 121.2 . . ?
B5 B1 H1 122.1 2_556 . ?
B5 B1 B2 59.78(15) 2_556 . ?
B5 B1 B5 108.61(17) 2_556 . ?
C1 B2 B1 59.06(13) . . ?
C1 B2 H2 124.5 . . ?
C1 B2 B3 58.49(13) . . ?
C1 B2 B4 104.69(17) . 2_556 ?
C1 B2 B5 105.13(17) . 2_556 ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 107.71(19) . . ?
B3 B2 H2 121.9 . . ?
B4 B2 B1 107.94(17) 2_556 . ?
B4 B2 H2 122.4 2_556 . ?
B4 B2 B3 59.57(14) 2_556 . ?
B4 B2 B5 60.42(16) 2_556 2_556 ?
B5 B2 B1 59.75(13) 2_556 . ?
B5 B2 H2 122.2 2_556 . ?
B5 B2 B3 107.88(17) 2_556 . ?
C1 B3 B2 58.43(13) . . ?
C1 B3 B3 105.25(15) . 2_556 ?
C1 B3 H3A 124.6 . . ?
C1 B3 B4 104.47(17) . 2_556 ?
C1 B3 B4 59.14(13) . . ?
B2 B3 H3A 121.9 . . ?
B3 B3 B2 108.01(14) 2_556 . ?
B3 B3 H3A 122.0 2_556 . ?
B3 B3 B4 59.82(16) 2_556 . ?
B3 B3 B4 60.66(15) 2_556 2_556 ?
B4 B3 B2 59.35(15) 2_556 . ?
B4 B3 B2 107.78(17) . . ?
B4 B3 H3A 122.4 2_556 . ?
B4 B3 H3A 121.4 . . ?
B4 B3 B4 108.07(17) 2_556 . ?
C1 B4 B2 105.00(17) . 2_556 ?
C1 B4 B3 104.52(17) . 2_556 ?
C1 B4 B3 58.51(13) . . ?
C1 B4 H4A 124.9 . . ?
C1 B4 B5 58.95(12) . . ?
B2 B4 B3 108.48(17) 2_556 . ?
B2 B4 B3 61.08(13) 2_556 2_556 ?
B2 B4 H4A 121.8 2_556 . ?
B2 B4 B5 59.90(13) 2_556 . ?
B3 B4 B3 59.51(16) 2_556 . ?
B3 B4 H4A 121.6 . . ?
B3 B4 H4A 122.1 2_556 . ?
B3 B4 B5 108.66(15) 2_556 . ?
B5 B4 B3 108.14(16) . . ?
B5 B4 H4A 121.2 . . ?
C1 B5 B1 104.42(17) . 2_556 ?
C1 B5 B1 58.88(12) . . ?
C1 B5 B2 104.94(16) . 2_556 ?
C1 B5 B4 59.09(12) . . ?
C1 B5 H5A 124.5 . . ?
B1 B5 B1 59.13(16) 2_556 . ?
B1 B5 B2 60.47(13) 2_556 2_556 ?
B1 B5 B4 107.93(15) 2_556 . ?
B1 B5 H5A 122.6 2_556 . ?
B1 B5 H5A 121.7 . . ?
B2 B5 B1 107.77(17) 2_556 . ?
B2 B5 B4 59.68(13) 2_556 . ?
B2 B5 H5A 122.3 2_556 . ?
B4 B5 B1 108.15(16) . . ?
B4 B5 H5A 121.4 . . ?

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 170.19(13) . . . . ?
Zn1 O2 C7 O1 13.6(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.49(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 169.96(12) . . . . ?
Zn1 O4 C11 O3 14.4(3) 2_656 . . . ?
Zn1 O4 C11 C12 -164.92(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.80(15) . . . . ?
Zn1 N1 C5 C6 179.48(15) . . . . ?
O1 C7 C8 C9 -12.8(3) . . . . ?
O1 C7 C8 C10 166.96(18) . . . 5_667 ?
O2 C7 C8 C9 166.44(18) . . . . ?
O2 C7 C8 C10 -13.8(3) . . . 5_667 ?
O3 C11 C12 C13 -171.65(18) . . . . ?
O3 C11 C12 C14 8.0(3) . . . 5_676 ?
O4 C11 C12 C13 7.7(3) . . . . ?
O4 C11 C12 C14 -172.62(19) . . . 5_676 ?
N1 C5 C6 C2 0.5(3) . . . . ?
C1 C2 C3 C4 179.14(19) . . . . ?
C1 C2 C6 C5 -179.41(19) . . . . ?
C1 B1 B2 B3 -33.80(15) . . . . ?
C1 B1 B2 B4 -96.70(18) . . . 2_556 ?
C1 B1 B2 B5 -134.56(17) . . . 2_556 ?
C1 B1 B5 B1 134.42(14) . . . 2_556 ?
C1 B1 B5 B2 97.05(18) . . . 2_556 ?
C1 B1 B5 B4 33.97(13) . . . . ?
C1 B2 B3 B3 -97.2(2) . . . 2_556 ?
C1 B2 B3 B4 -134.83(17) . . . 2_556 ?
C1 B2 B3 B4 -33.97(14) . . . . ?
C1 B3 B4 B2 -96.62(18) . . . 2_556 ?
C1 B3 B4 B3 -134.58(14) . . . 2_556 ?
C1 B3 B4 B5 -33.17(12) . . . . ?
C1 B4 B5 B1 -33.88(13) . . . . ?
C1 B4 B5 B1 -96.40(18) . . . 2_556 ?
C1 B4 B5 B2 -134.28(19) . . . 2_556 ?
C2 C1 B1 B1 149.5(2) . . . 2_556 ?
C2 C1 B1 B2 -107.7(2) . . . . ?
C2 C1 B1 B5 -147.26(18) . . . 2_556 ?
C2 C1 B1 B5 109.6(2) . . . . ?
C2 C1 B2 B1 109.42(17) . . . . ?
C2 C1 B2 B3 -109.00(17) . . . . ?
C2 C1 B2 B4 -148.21(16) . . . 2_556 ?
C2 C1 B2 B5 149.03(16) . . . 2_556 ?
C2 C1 B3 B2 108.2(2) . . . . ?
C2 C1 B3 B3 -149.7(2) . . . 2_556 ?
C2 C1 B3 B4 -110.1(2) . . . . ?
C2 C1 B3 B4 147.27(18) . . . 2_556 ?
C2 C1 B4 B2 -149.19(17) . . . 2_556 ?
C2 C1 B4 B3 147.41(17) . . . 2_556 ?
C2 C1 B4 B3 108.06(18) . . . . ?
C2 C1 B4 B5 -109.30(18) . . . . ?
C2 C1 B5 B1 -108.73(18) . . . . ?
C2 C1 B5 B1 -148.00(16) . . . 2_556 ?
C2 C1 B5 B2 149.27(17) . . . 2_556 ?
C2 C1 B5 B4 109.50(18) . . . . ?
C2 C3 C4 N1 0.1(3) . . . . ?
C3 C2 C6 C5 -1.2(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.7(3) . . . . ?
C6 C2 C3 C4 0.9(3) . . . . ?
C7 C8 C9 C10 -179.93(18) . . . . ?
C8 C9 C10 C8 -0.3(3) . . . 5_667 ?
C10 C8 C9 C10 0.3(3) 5_667 . . . ?
C11 C12 C13 C14 179.27(19) . . . . ?
C12 C13 C14 C12 0.4(4) . . . 5_676 ?
C14 C12 C13 C14 -0.4(4) 5_676 . . . ?
C16A N2A C15A O5 178.7(10) . . . . ?
C16B N2B C15B O5 178.5(13) . . . . ?
C17A N2A C15A O5 0.6(18) . . . . ?
C17B N2B C15B O5 -2(2) . . . . ?
B1 C1 C2 C3 21.3(3) . . . . ?
B1 C1 C2 C6 -160.50(19) . . . . ?
B1 C1 B2 B3 141.57(17) . . . . ?
B1 C1 B2 B4 102.37(18) . . . 2_556 ?
B1 C1 B2 B5 39.61(15) . . . 2_556 ?
B1 C1 B3 B2 -37.10(18) . . . . ?
B1 C1 B3 B3 64.9(3) . . . 2_556 ?
B1 C1 B3 B4 2.0(2) . . . 2_556 ?
B1 C1 B3 B4 104.60(19) . . . . ?
B1 C1 B4 B2 -3.4(2) . . . 2_556 ?
B1 C1 B4 B3 -106.11(19) . . . . ?
B1 C1 B4 B3 -66.8(2) . . . 2_556 ?
B1 C1 B4 B5 36.52(15) . . . . ?
B1 C1 B5 B1 -39.27(14) . . . 2_556 ?
B1 C1 B5 B2 -102.00(17) . . . 2_556 ?
B1 C1 B5 B4 -141.77(15) . . . . ?
B1 B1 B2 C1 96.8(2) 2_556 . . . ?
B1 B1 B2 B3 63.0(2) 2_556 . . . ?
B1 B1 B2 B4 0.1(3) 2_556 . . 2_556 ?
B1 B1 B2 B5 -37.72(19) 2_556 . . 2_556 ?
B1 B1 B5 C1 -134.42(14) 2_556 . . . ?
B1 B1 B5 B2 -37.37(13) 2_556 . . 2_556 ?
B1 B1 B5 B4 -100.45(13) 2_556 . . . ?
B1 B2 B3 C1 34.03(15) . . . . ?
B1 B2 B3 B3 -63.1(2) . . . 2_556 ?
B1 B2 B3 B4 0.1(2) . . . . ?
B1 B2 B3 B4 -100.80(18) . . . 2_556 ?
B2 C1 C2 C3 -50.3(2) . . . . ?
B2 C1 C2 C6 127.9(2) . . . . ?
B2 C1 B1 B1 -102.7(2) . . . 2_556 ?
B2 C1 B1 B5 -142.64(17) . . . . ?
B2 C1 B1 B5 -39.54(16) . . . 2_556 ?
B2 C1 B3 B3 102.0(2) . . . 2_556 ?
B2 C1 B3 B4 141.70(16) . . . . ?
B2 C1 B3 B4 39.06(16) . . . 2_556 ?
B2 C1 B4 B2 65.47(19) . . . 2_556 ?
B2 C1 B4 B3 2.1(2) . . . 2_556 ?
B2 C1 B4 B3 -37.28(16) . . . . ?
B2 C1 B4 B5 105.36(16) . . . . ?
B2 C1 B5 B1 36.03(16) . . . . ?
B2 C1 B5 B1 -3.2(2) . . . 2_556 ?
B2 C1 B5 B2 -65.98(19) . . . 2_556 ?
B2 C1 B5 B4 -105.75(16) . . . . ?
B2 B1 B5 C1 -33.04(14) . . . . ?
B2 B1 B5 B1 101.38(17) . . . 2_556 ?
B2 B1 B5 B2 64.0(2) . . . 2_556 ?
B2 B1 B5 B4 0.93(19) . . . . ?
B2 B3 B4 C1 33.68(14) . . . . ?
B2 B3 B4 B2 -62.9(2) . . . 2_556 ?
B2 B3 B4 B3 -100.90(17) . . . 2_556 ?
B2 B3 B4 B5 0.51(19) . . . . ?
B2 B4 B5 C1 134.28(19) 2_556 . . . ?
B2 B4 B5 B1 37.88(16) 2_556 . . 2_556 ?
B2 B4 B5 B1 100.40(18) 2_556 . . . ?
B3 C1 C2 C3 -122.5(2) . . . . ?
B3 C1 C2 C6 55.7(3) . . . . ?
B3 C1 B1 B1 -65.4(3) . . . 2_556 ?
B3 C1 B1 B2 37.38(18) . . . . ?
B3 C1 B1 B5 -105.25(19) . . . . ?
B3 C1 B1 B5 -2.2(3) . . . 2_556 ?
B3 C1 B2 B1 -141.57(18) . . . . ?
B3 C1 B2 B4 -39.21(15) . . . 2_556 ?
B3 C1 B2 B5 -101.96(18) . . . 2_556 ?
B3 C1 B4 B2 102.75(18) . . . 2_556 ?
B3 C1 B4 B3 39.35(14) . . . 2_556 ?
B3 C1 B4 B5 142.64(15) . . . . ?
B3 C1 B5 B1 105.80(19) . . . . ?
B3 C1 B5 B1 66.5(2) . . . 2_556 ?
B3 C1 B5 B2 3.8(2) . . . 2_556 ?
B3 C1 B5 B4 -35.97(15) . . . . ?
B3 B3 B4 C1 134.58(14) 2_556 . . . ?
B3 B3 B4 B2 37.96(13) 2_556 . . 2_556 ?
B3 B3 B4 B5 101.41(13) 2_556 . . . ?
B3 B4 B5 C1 32.99(13) . . . . ?
B3 B4 B5 C1 96.07(19) 2_556 . . . ?
B3 B4 B5 B1 -0.3(2) 2_556 . . 2_556 ?
B3 B4 B5 B1 -63.40(19) . . . 2_556 ?
B3 B4 B5 B1 62.19(19) 2_556 . . . ?
B3 B4 B5 B1 -0.89(16) . . . . ?
B3 B4 B5 B2 -101.28(18) . . . 2_556 ?
B3 B4 B5 B2 -38.21(16) 2_556 . . 2_556 ?
B4 C1 C2 C3 165.41(19) . . . . ?
B4 C1 C2 C6 -16.4(3) . . . . ?
B4 C1 B1 B1 3.5(3) . . . 2_556 ?
B4 C1 B1 B2 106.19(18) . . . . ?
B4 C1 B1 B5 -36.44(16) . . . . ?
B4 C1 B1 B5 66.6(2) . . . 2_556 ?
B4 C1 B2 B1 -104.58(17) . . . . ?
B4 C1 B2 B3 37.00(16) . . . . ?
B4 C1 B2 B4 -2.21(19) . . . 2_556 ?
B4 C1 B2 B5 -65.0(2) . . . 2_556 ?
B4 C1 B3 B2 -141.70(16) . . . . ?
B4 C1 B3 B3 -39.66(18) . . . 2_556 ?
B4 C1 B3 B4 -102.65(17) . . . 2_556 ?
B4 C1 B5 B1 102.50(17) . . . 2_556 ?
B4 C1 B5 B1 141.77(15) . . . . ?
B4 C1 B5 B2 39.77(16) . . . 2_556 ?
B4 B2 B3 C1 134.83(17) 2_556 . . . ?
B4 B2 B3 B3 37.66(19) 2_556 . . 2_556 ?
B4 B2 B3 B4 100.87(17) 2_556 . . . ?
B4 B3 B4 C1 96.39(17) 2_556 . . . ?
B4 B3 B4 B2 -0.2(3) 2_556 . . 2_556 ?
B4 B3 B4 B3 -38.2(2) 2_556 . . 2_556 ?
B4 B3 B4 B5 63.22(18) 2_556 . . . ?
B5 C1 C2 C3 93.3(2) . . . . ?
B5 C1 C2 C6 -88.5(2) . . . . ?
B5 C1 B1 B1 39.90(18) . . . 2_556 ?
B5 C1 B1 B2 142.64(17) . . . . ?
B5 C1 B1 B5 103.09(17) . . . 2_556 ?
B5 C1 B2 B1 -35.95(16) . . . . ?
B5 C1 B2 B3 105.62(17) . . . . ?
B5 C1 B2 B4 66.4(2) . . . 2_556 ?
B5 C1 B2 B5 3.66(19) . . . 2_556 ?
B5 C1 B3 B2 -105.88(18) . . . . ?
B5 C1 B3 B3 -3.8(3) . . . 2_556 ?
B5 C1 B3 B4 35.82(16) . . . . ?
B5 C1 B3 B4 -66.8(2) . . . 2_556 ?
B5 C1 B4 B2 -39.88(17) . . . 2_556 ?
B5 C1 B4 B3 -103.29(17) . . . 2_556 ?
B5 C1 B4 B3 -142.64(15) . . . . ?
B5 B1 B2 C1 33.19(14) . . . . ?
B5 B1 B2 C1 134.56(17) 2_556 . . . ?
B5 B1 B2 B3 100.77(18) 2_556 . . . ?
B5 B1 B2 B3 -0.6(2) . . . . ?
B5 B1 B2 B4 -63.5(2) . . . 2_556 ?
B5 B1 B2 B4 37.86(17) 2_556 . . 2_556 ?
B5 B1 B2 B5 -101.38(17) . . . 2_556 ?
B5 B1 B5 C1 -96.40(17) 2_556 . . . ?
B5 B1 B5 B1 38.0(2) 2_556 . . 2_556 ?
B5 B1 B5 B2 0.6(3) 2_556 . . 2_556 ?
B5 B1 B5 B4 -62.43(18) 2_556 . . . ?
B5 B2 B3 C1 97.12(18) 2_556 . . . ?
B5 B2 B3 B3 -0.1(3) 2_556 . . 2_556 ?
B5 B2 B3 B4 63.2(2) 2_556 . . . ?
B5 B2 B3 B4 -37.72(16) 2_556 . . 2_556 ?

_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 1.971
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_14_280_00
_database_code_depnum_ccdc_archive 'CCDC 2449400'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7559(4)
_cell_length_b                   13.3309(4)
_cell_length_c                   17.2217(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.314(2)
_cell_angle_gamma                90
_cell_volume                     4302.48(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    280.01(10)
_cell_measurement_theta_max      71.8420
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55959
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_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            20574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.070
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_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      -0.0180325000
_diffrn_orient_matrix_UB_12      -0.0864392000
_diffrn_orient_matrix_UB_13      -0.0568284000
_diffrn_orient_matrix_UB_21      0.0042257000
_diffrn_orient_matrix_UB_22      -0.0750903000
_diffrn_orient_matrix_UB_23      0.0679931000
_diffrn_orient_matrix_UB_31      -0.0801116000
_diffrn_orient_matrix_UB_32      0.0155269000
_diffrn_orient_matrix_UB_33      0.0126777000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3254
_reflns_number_total             4149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.022
_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)+(0.0682P)²+1.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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) 0.74966(2) 0.74636(2) 0.02482(11) Uani 1 1 d . . . . .
O1 O 0.44449(7) 0.64979(11) 0.83243(7) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.56369(7) 0.64168(10) 0.83499(7) 0.0434(3) Uani 1 1 d . . . . .
O3 O 0.44106(7) 0.85087(10) 0.66237(7) 0.0437(3) Uani 1 1 d . . . . .
O4 O 0.56025(7) 0.85725(11) 0.67091(7) 0.0464(3) Uani 1 1 d . . . . .
O5 O 0.24956(10) 1.00727(16) 0.41956(11) 0.0774(5) Uani 1 1 d . . . . .
N1 N 0.31213(8) 0.74908(9) 0.74562(9) 0.0310(3) Uani 1 1 d . . . . .
N2A N 0.2439(7) 0.9838(6) 0.5491(4) 0.074(2) Uani 0.559(5) 1 d D . P A 1
N2B N 0.2512(9) 1.0226(8) 0.5487(6) 0.079(3) Uani 0.441(5) 1 d D . P A 2
C1 C 0.08290(9) 0.75004(11) 0.74740(11) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.16334(10) 0.74974(11) 0.74631(12) 0.0345(4) Uani 1 1 d . . . . .
C3 C 0.20385(8) 0.81875(14) 0.78940(11) 0.0425(4) Uani 1 1 d . . . . .
H3 H 0.181546 0.866729 0.819209 0.051 Uiso 1 1 calc R U . . .
C4 C 0.27721(8) 0.81584(14) 0.78783(10) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.303531 0.862257 0.817355 0.048 Uiso 1 1 calc R U . . .
C5 C 0.27375(8) 0.68244(14) 0.70436(10) 0.0405(4) Uani 1 1 d . . . . .
H5 H 0.297628 0.635499 0.675070 0.049 Uiso 1 1 calc R U . . .
C6 C 0.20003(8) 0.67977(14) 0.70303(11) 0.0418(4) Uani 1 1 d . . . . .
H6 H 0.175191 0.631777 0.673554 0.050 Uiso 1 1 calc R U . . .
C7 C 0.50363(9) 0.62115(13) 0.86086(9) 0.0343(4) Uani 1 1 d . . . . .
C8 C 0.50211(8) 0.55840(13) 0.93288(9) 0.0326(4) Uani 1 1 d . . . . .
C9 C 0.43939(9) 0.54851(16) 0.97265(11) 0.0440(5) Uani 1 1 d . . . . .
H9 H 0.398273 0.581158 0.954243 0.053 Uiso 1 1 calc R U . . .
C10 C 0.43746(9) 0.49085(15) 1.03909(11) 0.0434(5) Uani 1 1 d . . . . .
H10 H 0.395168 0.485143 1.065130 0.052 Uiso 1 1 calc R U . . .
C11 C 0.50080(9) 0.87888(13) 0.63930(9) 0.0340(4) Uani 1 1 d . . . . .
C12 C 0.50046(8) 0.94191(13) 0.56732(9) 0.0323(4) Uani 1 1 d . . . . .
C13 C 0.56371(9) 0.96898(17) 0.53454(11) 0.0472(5) Uani 1 1 d . . . . .
H13 H 0.606992 0.948710 0.557707 0.057 Uiso 1 1 calc R U . . .
C14 C 0.56295(10) 1.02597(17) 0.46758(11) 0.0486(5) Uani 1 1 d . . . . .
H14 H 0.605837 1.042936 0.445680 0.058 Uiso 1 1 calc R U . . .
C15A C 0.2503(2) 1.0372(6) 0.4877(4) 0.0646(14) Uani 0.559(5) 1 d D . P A 1
H15A H 0.256106 1.105852 0.495158 0.078 Uiso 0.559(5) 1 calc R U P A 1
C15B C 0.2467(3) 0.9750(7) 0.4843(4) 0.0604(16) Uani 0.441(5) 1 d D . P A 2
H15B H 0.240252 0.906014 0.488158 0.072 Uiso 0.441(5) 1 calc R U P A 2
C16A C 0.2500(9) 1.0262(10) 0.6273(6) 0.117(4) Uani 0.559(5) 1 d D . P A 1
H16A H 0.208392 1.009095 0.655139 0.175 Uiso 0.559(5) 1 calc R U P A 1
H16B H 0.254009 1.097874 0.623987 0.175 Uiso 0.559(5) 1 calc R U P A 1
H16C H 0.291661 0.999562 0.654213 0.175 Uiso 0.559(5) 1 calc R U P A 1
C16B C 0.2400(13) 0.9747(12) 0.6243(8) 0.119(5) Uani 0.441(5) 1 d D . P A 2
H16D H 0.283379 0.977562 0.655713 0.178 Uiso 0.441(5) 1 calc R U P A 2
H16E H 0.226374 0.905976 0.616224 0.178 Uiso 0.441(5) 1 calc R U P A 2
H16F H 0.202879 1.009427 0.650119 0.178 Uiso 0.441(5) 1 calc R U P A 2
C17A C 0.2373(3) 0.8757(5) 0.5424(4) 0.113(2) Uani 0.559(5) 1 d D . P A 1
H17A H 0.266951 0.844144 0.582074 0.169 Uiso 0.559(5) 1 calc R U P A 1
H17B H 0.252086 0.854705 0.492214 0.169 Uiso 0.559(5) 1 calc R U P A 1
H17C H 0.188498 0.856602 0.548544 0.169 Uiso 0.559(5) 1 calc R U P A 1
C17B C 0.2597(4) 1.1300(6) 0.5474(6) 0.113(3) Uani 0.441(5) 1 d D . P A 2
H17D H 0.255432 1.153417 0.494718 0.169 Uiso 0.441(5) 1 calc R U P A 2
H17E H 0.305826 1.147455 0.569444 0.169 Uiso 0.441(5) 1 calc R U P A 2
H17F H 0.223357 1.160570 0.577196 0.169 Uiso 0.441(5) 1 calc R U P A 2
B1A B 0.04154(13) 0.8583(2) 0.7755(3) 0.0480(10) Uani 0.871(8) 1 d . . P B 3
H1A H 0.069358 0.928247 0.791847 0.058 Uiso 0.871(8) 1 calc R U P B 3
B1B B 0.0381(10) 0.815(2) 0.8168(14) 0.044(5) Uani 0.129(8) 1 d . . P B 4
H1B H 0.064321 0.859777 0.863137 0.053 Uiso 0.129(8) 1 calc R U P B 4
B2A B 0.04593(14) 0.7510(3) 0.83614(18) 0.0475(10) Uani 0.871(8) 1 d . . P B 3
H2A H 0.076613 0.751627 0.891940 0.057 Uiso 0.871(8) 1 calc R U P B 3
B2B B 0.0409(10) 0.680(2) 0.8174(13) 0.045(5) Uani 0.129(8) 1 d . . P B 4
H2B H 0.069490 0.635584 0.862517 0.054 Uiso 0.129(8) 1 calc R U P B 4
B3A B 0.04185(13) 0.6427(2) 0.7755(3) 0.0479(10) Uani 0.871(8) 1 d . . P B 3
H3A H 0.069865 0.572902 0.791825 0.058 Uiso 0.871(8) 1 calc R U P B 3
B3B B 0.0389(8) 0.6414(15) 0.7236(16) 0.037(5) Uani 0.129(8) 1 d . . P B 4
H3B H 0.065927 0.571936 0.706771 0.045 Uiso 0.129(8) 1 calc R U P B 4
B4A B 0.03465(13) 0.6841(3) 0.6775(2) 0.0481(10) Uani 0.871(8) 1 d . . P B 3
H4A H 0.057957 0.641135 0.630301 0.058 Uiso 0.871(8) 1 calc R U P B 3
B4B B 0.0358(10) 0.7468(19) 0.6645(12) 0.040(5) Uani 0.129(8) 1 d . . P B 4
H4B H 0.058847 0.745420 0.606729 0.048 Uiso 0.129(8) 1 calc R U P B 4
B5A B 0.03515(13) 0.8169(3) 0.6776(2) 0.0483(10) Uani 0.871(8) 1 d . . P B 3
H5A H 0.059045 0.859676 0.630641 0.058 Uiso 0.871(8) 1 calc R U P B 3
B5B B 0.0387(9) 0.8529(15) 0.7246(18) 0.041(5) Uani 0.129(8) 1 d . . P B 4
H5B H 0.065874 0.922449 0.708463 0.049 Uiso 0.129(8) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9374(4) 2_656 ?
Zn1 O1 2.0254(12) . ?
Zn1 O2 2.0351(12) 2_656 ?
Zn1 O3 2.0219(12) . ?
Zn1 O4 2.0406(12) 2_656 ?
Zn1 N1 2.0532(16) . ?
O1 C7 1.254(2) . ?
O2 C7 1.258(2) . ?
O3 C11 1.260(2) . ?
O4 C11 1.255(2) . ?
O5 C15A 1.238(7) . ?
O5 C15B 1.198(8) . ?
N1 C4 1.337(2) . ?
N1 C5 1.331(2) . ?
N2A C15A 1.284(9) . ?
N2A C16A 1.462(10) . ?
N2A C17A 1.451(9) . ?
N2B C15B 1.278(10) . ?
N2B C16B 1.472(12) . ?
N2B C17B 1.440(11) . ?
C1 C2 1.510(2) . ?
C1 B1A 1.717(3) . ?
C1 B1B 1.719(18) . ?
C1 B2A 1.704(3) . ?
C1 B2B 1.738(18) . ?
C1 B3A 1.704(3) . ?
C1 B3B 1.708(18) . ?
C1 B4A 1.718(3) . ?
C1 B4B 1.65(2) . ?
C1 B5A 1.719(3) . ?
C1 B5B 1.641(18) . ?
C2 C3 1.389(2) . ?
C2 C6 1.393(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(2) . ?
C8 C9 1.391(2) . ?
C8 C10 1.380(2) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.497(2) . ?
C12 C13 1.382(2) . ?
C12 C14 1.379(2) 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 . ?
B1A B1A 1.758(7) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.770(5) . ?
B1A B5A 1.766(5) 2_556 ?
B1A B5A 1.774(5) . ?
B1B H1B 1.1000 . ?
B1B B2B 1.79(4) . ?
B1B B4B 1.70(3) 2_556 ?
B1B B5B 1.67(3) . ?
B1B B5B 1.66(3) 2_556 ?
B2A H2A 1.1000 . ?
B2A B3A 1.782(5) . ?
B2A B4A 1.762(5) 2_556 ?
B2A B5A 1.763(5) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.69(3) . ?
B2B B3B 1.71(3) 2_556 ?
B2B B4B 1.73(3) 2_556 ?
B3A B3A 1.768(7) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.764(5) 2_556 ?
B3A B4A 1.775(5) . ?
B3B B3B 1.75(4) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.73(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.769(6) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.75(3) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.72(4) 2_556 ?
B5B H5B 1.1000 . ?

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 77.69(4) . 2_656 ?
O1 Zn1 O2 90.47(6) . 2_656 ?
O1 Zn1 O4 85.79(7) . 2_656 ?
O1 Zn1 N1 100.61(6) . . ?
O2 Zn1 Zn1 82.32(4) 2_656 2_656 ?
O2 Zn1 O4 162.65(6) 2_656 2_656 ?
O2 Zn1 N1 98.99(5) 2_656 . ?
O3 Zn1 Zn1 79.72(4) . 2_656 ?
O3 Zn1 O1 157.41(6) . . ?
O3 Zn1 O2 86.92(6) . 2_656 ?
O3 Zn1 O4 90.04(6) . 2_656 ?
O3 Zn1 N1 101.96(6) . . ?
O4 Zn1 Zn1 80.33(4) 2_656 2_656 ?
O4 Zn1 N1 98.35(5) 2_656 . ?
N1 Zn1 Zn1 177.89(5) . 2_656 ?
C7 O1 Zn1 130.07(11) . . ?
C7 O2 Zn1 123.06(11) . 2_656 ?
C11 O3 Zn1 127.69(11) . . ?
C11 O4 Zn1 125.77(11) . 2_656 ?
C4 N1 Zn1 120.40(11) . . ?
C5 N1 Zn1 121.68(11) . . ?
C5 N1 C4 117.92(15) . . ?
C15A N2A C16A 122.6(10) . . ?
C15A N2A C17A 119.7(8) . . ?
C17A N2A C16A 117.4(7) . . ?
C15B N2B C16B 123.0(12) . . ?
C15B N2B C17B 118.9(11) . . ?
C17B N2B C16B 117.7(9) . . ?
C2 C1 B1A 117.97(14) . . ?
C2 C1 B1B 121.8(7) . . ?
C2 C1 B2A 117.03(17) . . ?
C2 C1 B2B 119.3(7) . . ?
C2 C1 B3A 117.68(14) . . ?
C2 C1 B3B 117.9(5) . . ?
C2 C1 B4A 119.23(16) . . ?
C2 C1 B4B 119.3(6) . . ?
C2 C1 B5A 119.05(16) . . ?
C2 C1 B5B 119.7(6) . . ?
B1A C1 B4A 113.33(18) . . ?
B1A C1 B5A 62.16(19) . . ?
B1B C1 B2B 62.5(14) . . ?
B2A C1 B1A 62.33(19) . . ?
B2A C1 B3A 63.05(19) . . ?
B2A C1 B4A 114.23(18) . . ?
B2A C1 B5A 113.82(18) . . ?
B3A C1 B1A 114.3(2) . . ?
B3A C1 B4A 62.50(19) . . ?
B3A C1 B5A 113.90(18) . . ?
B3B C1 B1B 110.2(11) . . ?
B3B C1 B2B 58.9(12) . . ?
B4A C1 B5A 62.0(2) . . ?
B4B C1 B1B 110.8(9) . . ?
B4B C1 B2B 110.2(10) . . ?
B4B C1 B3B 62.2(11) . . ?
B5B C1 B1B 59.5(12) . . ?
B5B C1 B2B 112.0(11) . . ?
B5B C1 B3B 114.6(11) . . ?
B5B C1 B4B 64.4(12) . . ?
C3 C2 C1 121.13(16) . . ?
C3 C2 C6 117.26(17) . . ?
C6 C2 C1 121.60(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.74(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.75(16) . . ?
N1 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.04(16) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.4 . . ?
C5 C6 C2 119.29(17) . . ?
C5 C6 H6 120.4 . . ?
O1 C7 O2 125.88(15) . . ?
O1 C7 C8 116.58(14) . . ?
O2 C7 C8 117.53(14) . . ?
C9 C8 C7 120.37(15) . . ?
C10 C8 C7 120.84(14) 5_667 . ?
C10 C8 C9 118.79(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.79(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.42(16) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.94(14) . . ?
O4 C11 O3 125.53(15) . . ?
O4 C11 C12 117.52(14) . . ?
C13 C12 C11 120.63(15) . . ?
C14 C12 C11 120.65(14) 5_676 . ?
C14 C12 C13 118.71(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.31(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 120.97(16) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.1(9) . . ?
O5 C15A H15A 116.4 . . ?
N2A C15A H15A 116.4 . . ?
O5 C15B N2B 128.7(11) . . ?
O5 C15B H15B 115.7 . . ?
N2B C15B H15B 115.7 . . ?
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 B1A B1A 105.1(2) . 2_556 ?
C1 B1A H1A 124.7 . . ?
C1 B1A B2A 58.47(15) . . ?
C1 B1A B5A 104.6(2) . 2_556 ?
C1 B1A B5A 58.97(16) . . ?
B1A B1A H1A 122.0 2_556 . ?
B1A B1A B2A 108.30(17) 2_556 . ?
B1A B1A B5A 60.0(3) 2_556 . ?
B2A B1A H1A 121.6 . . ?
B2A B1A B5A 108.0(2) . . ?
B5A B1A H1A 121.4 . . ?
B5A B1A H1A 122.3 2_556 . ?
B5A B1A B2A 59.8(2) 2_556 . ?
B5A B1A B5A 108.2(2) 2_556 . ?
C1 B1B H1B 124.2 . . ?
C1 B1B B2B 59.3(9) . . ?
B2B B1B H1B 122.1 . . ?
B4B B1B C1 106.9(15) 2_556 . ?
B4B B1B H1B 119.9 2_556 . ?
B4B B1B B2B 59.3(15) 2_556 . ?
B5B B1B C1 107.1(16) 2_556 . ?
B5B B1B C1 57.9(9) . . ?
B5B B1B H1B 119.9 2_556 . ?
B5B B1B H1B 120.2 . . ?
B5B B1B B2B 108.1(13) . . ?
B5B B1B B2B 109.5(14) 2_556 . ?
B5B B1B B5B 62.4(17) 2_556 . ?
C1 B2A B1A 59.20(15) . . ?
C1 B2A H2A 124.5 . . ?
C1 B2A B3A 58.48(15) . . ?
C1 B2A B4A 104.7(2) . 2_556 ?
C1 B2A B5A 105.3(2) . 2_556 ?
B1A B2A H2A 121.3 . . ?
B1A B2A B3A 108.0(2) . . ?
B3A B2A H2A 121.8 . . ?
B4A B2A B1A 108.1(2) 2_556 . ?
B4A B2A H2A 122.4 2_556 . ?
B4A B2A B3A 59.7(2) 2_556 . ?
B5A B2A B1A 60.0(2) 2_556 . ?
B5A B2A H2A 122.1 2_556 . ?
B5A B2A B3A 108.0(2) 2_556 . ?
C1 B2B B1B 58.2(10) . . ?
C1 B2B H2B 123.9 . . ?
B1B B2B H2B 123.8 . . ?
B3B B2B C1 106.8(15) 2_556 . ?
B3B B2B C1 59.7(9) . . ?
B3B B2B B1B 106.0(13) 2_556 . ?
B3B B2B B1B 107.4(14) . . ?
B3B B2B H2B 121.5 2_556 . ?
B3B B2B H2B 120.0 . . ?
B4B B2B C1 104.7(14) 2_556 . ?
B4B B2B B1B 57.6(13) 2_556 . ?
B4B B2B H2B 122.4 2_556 . ?
C1 B3A B2A 58.47(15) . . ?
C1 B3A B3A 105.1(2) . 2_556 ?
C1 B3A H3A 124.5 . . ?
C1 B3A B4A 104.6(2) . 2_556 ?
C1 B3A B4A 59.14(16) . . ?
B2A B3A H3A 121.8 . . ?
B3A B3A B2A 107.91(17) 2_556 . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.7(3) 2_556 . ?
B4A B3A B2A 59.6(2) 2_556 . ?
B4A B3A B2A 107.8(2) . . ?
B4A B3A H3A 122.5 2_556 . ?
B4A B3A H3A 121.6 . . ?
B4A B3A B4A 107.8(2) 2_556 . ?
C1 B3B B2B 104.4(14) . 2_556 ?
C1 B3B B3B 106.3(13) . 2_556 ?
C1 B3B H3B 123.6 . . ?
C1 B3B B4B 57.2(10) . . ?
B2B B3B C1 61.4(10) . . ?
B2B B3B H3B 123.4 2_556 . ?
B2B B3B H3B 121.0 . . ?
B2B B3B B4B 60.3(15) 2_556 . ?
B2B B3B B4B 108.2(14) . . ?
B3B B3B H3B 122.7 2_556 . ?
B4B B3B H3B 122.1 . . ?
C1 B4A B2A 105.0(2) . 2_556 ?
C1 B4A B3A 104.7(2) . 2_556 ?
C1 B4A B3A 58.36(15) . . ?
C1 B4A H4A 124.8 . . ?
C1 B4A B5A 59.03(15) . . ?
B2A B4A B3A 108.4(2) 2_556 . ?
B2A B4A H4A 122.0 2_556 . ?
B2A B4A B5A 59.9(2) 2_556 . ?
B3A B4A B3A 59.9(3) 2_556 . ?
B3A B4A H4A 122.1 2_556 . ?
B3A B4A H4A 121.6 . . ?
B3A B4A B5A 108.48(19) 2_556 . ?
B5A B4A B3A 108.1(2) . . ?
B5A B4A H4A 121.3 . . ?
C1 B4B B1B 103.5(14) . 2_556 ?
C1 B4B B2B 106.1(15) . 2_556 ?
C1 B4B B3B 60.6(9) . . ?
C1 B4B H4B 124.6 . . ?
C1 B4B B5B 57.6(10) . . ?
B1B B4B B3B 109.1(14) 2_556 . ?
B1B B4B H4B 122.3 2_556 . ?
B1B B4B B5B 57.5(14) 2_556 . ?
B2B B4B B3B 59.1(14) 2_556 . ?
B2B B4B H4B 121.0 2_556 . ?
B2B B4B B5B 108.3(13) 2_556 . ?
B3B B4B H4B 120.8 . . ?
B3B B4B B5B 107.8(15) . . ?
B5B B4B H4B 122.9 . . ?
C1 B5A B1A 104.7(2) . 2_556 ?
C1 B5A B1A 58.87(15) . . ?
C1 B5A B2A 105.0(2) . 2_556 ?
C1 B5A B4A 58.99(15) . . ?
C1 B5A H5A 124.5 . . ?
B1A B5A B1A 59.5(3) 2_556 . ?
B1A B5A B4A 107.97(19) 2_556 . ?
B1A B5A H5A 121.6 . . ?
B1A B5A H5A 122.5 2_556 . ?
B2A B5A B1A 107.9(2) 2_556 . ?
B2A B5A B4A 59.9(2) 2_556 . ?
B2A B5A H5A 122.3 2_556 . ?
B4A B5A B1A 108.2(2) . . ?
B4A B5A H5A 121.4 . . ?
C1 B5B B1B 105.5(16) . 2_556 ?
C1 B5B B1B 62.6(10) . . ?
C1 B5B B4B 58.0(10) . . ?
C1 B5B B5B 107.8(15) . 2_556 ?
C1 B5B H5B 122.0 . . ?
B1B B5B B1B 106.0(14) 2_556 . ?
B1B B5B B4B 108.3(14) . . ?
B1B B5B B4B 59.5(16) 2_556 . ?
B1B B5B B5B 58.6(18) . 2_556 ?
B1B B5B B5B 59.0(13) 2_556 2_556 ?
B1B B5B H5B 121.3 . . ?
B1B B5B H5B 123.6 2_556 . ?
B4B B5B H5B 122.3 . . ?
B5B B5B B4B 107.1(12) 2_556 . ?
B5B B5B H5B 122.5 2_556 . ?

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 -8.4(3) . . . . ?
Zn1 O1 C7 C8 170.47(12) . . . . ?
Zn1 O2 C7 O1 12.9(3) 2_656 . . . ?
Zn1 O2 C7 C8 -165.94(11) 2_656 . . . ?
Zn1 O3 C11 O4 -8.9(3) . . . . ?
Zn1 O3 C11 C12 170.06(11) . . . . ?
Zn1 O4 C11 O3 13.2(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.75(11) 2_656 . . . ?
Zn1 N1 C4 C3 179.99(15) . . . . ?
Zn1 N1 C5 C6 179.62(15) . . . . ?
O1 C7 C8 C9 -11.0(3) . . . . ?
O1 C7 C8 C10 168.80(17) . . . 5_667 ?
O2 C7 C8 C9 167.96(18) . . . . ?
O2 C7 C8 C10 -12.2(3) . . . 5_667 ?
O3 C11 C12 C13 -174.73(18) . . . . ?
O3 C11 C12 C14 5.2(3) . . . 5_676 ?
O4 C11 C12 C13 4.3(3) . . . . ?
O4 C11 C12 C14 -175.73(18) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.31(18) . . . . ?
C1 C2 C6 C5 -179.66(18) . . . . ?
C1 B1A B2A B3A -33.56(16) . . . . ?
C1 B1A B2A B4A -96.7(2) . . . 2_556 ?
C1 B1A B2A B5A -134.3(2) . . . 2_556 ?
C1 B1A B5A B1A 134.29(16) . . . 2_556 ?
C1 B1A B5A B2A 97.0(2) . . . 2_556 ?
C1 B1A B5A B4A 33.71(14) . . . . ?
C1 B1B B2B B3B -35.3(9) . . . . ?
C1 B1B B2B B3B -100.2(17) . . . 2_556 ?
C1 B1B B2B B4B -138.3(15) . . . 2_556 ?
C1 B1B B5B B1B 99.4(17) . . . 2_556 ?
C1 B1B B5B B4B 36.9(10) . . . . ?
C1 B1B B5B B5B 136.1(11) . . . 2_556 ?
C1 B2A B3A B3A -97.1(3) . . . 2_556 ?
C1 B2A B3A B4A -34.05(16) . . . . ?
C1 B2A B3A B4A -134.7(2) . . . 2_556 ?
C1 B2B B3B B2B -97.6(16) . . . 2_556 ?
C1 B2B B3B B3B -133.8(10) . . . 2_556 ?
C1 B2B B3B B4B -34.1(10) . . . . ?
C1 B3A B4A B2A -96.7(3) . . . 2_556 ?
C1 B3A B4A B3A -134.55(17) . . . 2_556 ?
C1 B3A B4A B5A -33.22(14) . . . . ?
C1 B3B B4B B1B -95.1(16) . . . 2_556 ?
C1 B3B B4B B2B -135.1(13) . . . 2_556 ?
C1 B3B B4B B5B -34.1(10) . . . . ?
C1 B4A B5A B1A -33.66(15) . . . . ?
C1 B4A B5A B1A -96.6(3) . . . 2_556 ?
C1 B4A B5A B2A -134.2(2) . . . 2_556 ?
C1 B4B B5B B1B -137.1(14) . . . 2_556 ?
C1 B4B B5B B1B -38.9(11) . . . . ?
C1 B4B B5B B5B -101(2) . . . 2_556 ?
C2 C1 B1A B1A 149.9(3) . . . 2_556 ?
C2 C1 B1A B2A -107.6(2) . . . . ?
C2 C1 B1A B5A -147.3(2) . . . 2_556 ?
C2 C1 B1A B5A 110.0(2) . . . . ?
C2 C1 B1B B2B -109.0(10) . . . . ?
C2 C1 B1B B4B -145.7(11) . . . 2_556 ?
C2 C1 B1B B5B 148.1(12) . . . 2_556 ?
C2 C1 B1B B5B 108.1(10) . . . . ?
C2 C1 B2A B1A 109.08(18) . . . . ?
C2 C1 B2A B3A -109.00(18) . . . . ?
C2 C1 B2A B4A -148.37(19) . . . 2_556 ?
C2 C1 B2A B5A 149.03(19) . . . 2_556 ?
C2 C1 B2B B1B 112.9(9) . . . . ?
C2 C1 B2B B3B -106.8(9) . . . . ?
C2 C1 B2B B3B -148.4(11) . . . 2_556 ?
C2 C1 B2B B4B 148.4(10) . . . 2_556 ?
C2 C1 B3A B2A 108.0(2) . . . . ?
C2 C1 B3A B3A -150.0(2) . . . 2_556 ?
C2 C1 B3A B4A 147.3(2) . . . 2_556 ?
C2 C1 B3A B4A -110.4(2) . . . . ?
C2 C1 B3B B2B 109.1(9) . . . . ?
C2 C1 B3B B2B -149.6(11) . . . 2_556 ?
C2 C1 B3B B3B 149.4(12) . . . 2_556 ?
C2 C1 B3B B4B -110.3(8) . . . . ?
C2 C1 B4A B2A -149.4(2) . . . 2_556 ?
C2 C1 B4A B3A 107.99(19) . . . . ?
C2 C1 B4A B3A 147.6(2) . . . 2_556 ?
C2 C1 B4A B5A -109.42(19) . . . . ?
C2 C1 B4B B1B -147.3(10) . . . 2_556 ?
C2 C1 B4B B2B 147.2(10) . . . 2_556 ?
C2 C1 B4B B3B 108.1(8) . . . . ?
C2 C1 B4B B5B -111.1(8) . . . . ?
C2 C1 B5A B1A -108.26(19) . . . . ?
C2 C1 B5A B1A -147.9(2) . . . 2_556 ?
C2 C1 B5A B2A 149.6(2) . . . 2_556 ?
C2 C1 B5A B4A 109.71(19) . . . . ?
C2 C1 B5B B1B -111.6(9) . . . . ?
C2 C1 B5B B1B 148.1(12) . . . 2_556 ?
C2 C1 B5B B4B 110.6(9) . . . . ?
C2 C1 B5B B5B -150.1(15) . . . 2_556 ?
C2 C3 C4 N1 0.5(3) . . . . ?
C3 C2 C6 C5 -0.5(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.7(3) . . . . ?
C6 C2 C3 C4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.99(18) . . . . ?
C8 C9 C10 C8 -0.2(3) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.12(19) . . . . ?
C12 C13 C14 C12 0.9(4) . . . 5_676 ?
C14 C12 C13 C14 -0.9(4) 5_676 . . . ?
C16A N2A C15A O5 176.1(11) . . . . ?
C16B N2B C15B O5 174.0(15) . . . . ?
C17A N2A C15A O5 2.2(15) . . . . ?
C17B N2B C15B O5 1(2) . . . . ?
B1A C1 C2 C3 21.0(3) . . . . ?
B1A C1 C2 C6 -159.9(2) . . . . ?
B1A C1 B2A B3A 141.9(2) . . . . ?
B1A C1 B2A B4A 102.5(2) . . . 2_556 ?
B1A C1 B2A B5A 39.9(2) . . . 2_556 ?
B1A C1 B3A B2A -36.8(2) . . . . ?
B1A C1 B3A B3A 65.2(4) . . . 2_556 ?
B1A C1 B3A B4A 2.5(4) . . . 2_556 ?
B1A C1 B3A B4A 104.8(2) . . . . ?
B1A C1 B4A B2A -3.6(3) . . . 2_556 ?
B1A C1 B4A B3A -106.3(2) . . . . ?
B1A C1 B4A B3A -66.6(3) . . . 2_556 ?
B1A C1 B4A B5A 36.3(2) . . . . ?
B1A C1 B5A B1A -39.6(2) . . . 2_556 ?
B1A C1 B5A B2A -102.1(2) . . . 2_556 ?
B1A C1 B5A B4A -142.03(18) . . . . ?
B1A B1A B2A C1 96.8(3) 2_556 . . . ?
B1A B1A B2A B3A 63.3(3) 2_556 . . . ?
B1A B1A B2A B4A 0.2(4) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.5(3) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.29(16) 2_556 . . . ?
B1A B1A B5A B2A -37.3(2) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.57(16) 2_556 . . . ?
B1A B2A B3A C1 33.85(17) . . . . ?
B1A B2A B3A B3A -63.3(3) . . . 2_556 ?
B1A B2A B3A B4A -0.2(2) . . . . ?
B1A B2A B3A B4A -100.9(2) . . . 2_556 ?
B1B C1 C2 C3 -14.9(12) . . . . ?
B1B C1 C2 C6 164.3(12) . . . . ?
B1B C1 B2B B3B 140.3(11) . . . . ?
B1B C1 B2B B3B 98.7(16) . . . 2_556 ?
B1B C1 B2B B4B 35.5(14) . . . 2_556 ?
B1B C1 B3B B2B -37.1(13) . . . . ?
B1B C1 B3B B2B 64(2) . . . 2_556 ?
B1B C1 B3B B3B 3(2) . . . 2_556 ?
B1B C1 B3B B4B 103.5(12) . . . . ?
B1B C1 B4B B1B 2.0(15) . . . 2_556 ?
B1B C1 B4B B2B -63.5(17) . . . 2_556 ?
B1B C1 B4B B3B -102.6(13) . . . . ?
B1B C1 B4B B5B 38.2(13) . . . . ?
B1B C1 B5B B1B -100.3(16) . . . 2_556 ?
B1B C1 B5B B4B -137.8(13) . . . . ?
B1B C1 B5B B5B -38.5(19) . . . 2_556 ?
B1B B2B B3B C1 34.7(9) . . . . ?
B1B B2B B3B B2B -63.0(19) . . . 2_556 ?
B1B B2B B3B B3B -99.1(12) . . . 2_556 ?
B1B B2B B3B B4B 0.5(16) . . . . ?
B1B B4B B5B C1 137.1(14) 2_556 . . . ?
B1B B4B B5B B1B 98.2(14) 2_556 . . . ?
B1B B4B B5B B5B 36.3(18) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.4(3) . . . . ?
B2A C1 C2 C6 128.7(2) . . . . ?
B2A C1 B1A B1A -102.5(3) . . . 2_556 ?
B2A C1 B1A B5A -142.43(19) . . . . ?
B2A C1 B1A B5A -39.7(2) . . . 2_556 ?
B2A C1 B3A B3A 102.0(3) . . . 2_556 ?
B2A C1 B3A B4A 141.59(19) . . . . ?
B2A C1 B3A B4A 39.3(2) . . . 2_556 ?
B2A C1 B4A B2A 65.3(3) . . . 2_556 ?
B2A C1 B4A B3A 2.2(3) . . . 2_556 ?
B2A C1 B4A B3A -37.4(2) . . . . ?
B2A C1 B4A B5A 105.2(2) . . . . ?
B2A C1 B5A B1A 36.2(2) . . . . ?
B2A C1 B5A B1A -3.5(3) . . . 2_556 ?
B2A C1 B5A B2A -66.0(3) . . . 2_556 ?
B2A C1 B5A B4A -105.9(2) . . . . ?
B2A B1A B5A C1 -33.13(16) . . . . ?
B2A B1A B5A B1A 101.16(19) . . . 2_556 ?
B2A B1A B5A B2A 63.9(3) . . . 2_556 ?
B2A B1A B5A B4A 0.6(2) . . . . ?
B2A B3A B4A C1 33.78(16) . . . . ?
B2A B3A B4A B2A -62.9(3) . . . 2_556 ?
B2A B3A B4A B3A -100.77(19) . . . 2_556 ?
B2A B3A B4A B5A 0.6(2) . . . . ?
B2A B4A B5A C1 134.2(2) 2_556 . . . ?
B2A B4A B5A B1A 100.6(2) 2_556 . . . ?
B2A B4A B5A B1A 37.6(2) 2_556 . . 2_556 ?
B2B C1 C2 C3 -88.9(11) . . . . ?
B2B C1 C2 C6 90.3(11) . . . . ?
B2B C1 B1B B4B -36.7(16) . . . 2_556 ?
B2B C1 B1B B5B -142.9(13) . . . . ?
B2B C1 B1B B5B -102.9(18) . . . 2_556 ?
B2B C1 B3B B2B 101.4(16) . . . 2_556 ?
B2B C1 B3B B3B 40.4(17) . . . 2_556 ?
B2B C1 B3B B4B 140.6(12) . . . . ?
B2B C1 B4B B1B 69.2(17) . . . 2_556 ?
B2B C1 B4B B2B 3.7(14) . . . 2_556 ?
B2B C1 B4B B3B -35.3(12) . . . . ?
B2B C1 B4B B5B 105.5(12) . . . . ?
B2B C1 B5B B1B 35.2(15) . . . . ?
B2B C1 B5B B1B -65(2) . . . 2_556 ?
B2B C1 B5B B4B -102.6(13) . . . . ?
B2B C1 B5B B5B -3(3) . . . 2_556 ?
B2B B1B B5B C1 -33.0(10) . . . . ?
B2B B1B B5B B1B 66.4(18) . . . 2_556 ?
B2B B1B B5B B4B 3.8(17) . . . . ?
B2B B1B B5B B5B 103.0(12) . . . 2_556 ?
B2B B3B B4B C1 135.1(13) 2_556 . . . ?
B2B B3B B4B C1 35.9(11) . . . . ?
B2B B3B B4B B1B -59(2) . . . 2_556 ?
B2B B3B B4B B1B 40.0(16) 2_556 . . 2_556 ?
B2B B3B B4B B2B -99.2(14) . . . 2_556 ?
B2B B3B B4B B5B 101.0(14) 2_556 . . . ?
B2B B3B B4B B5B 1.8(17) . . . . ?
B2B B4B B5B C1 97.9(16) 2_556 . . . ?
B2B B4B B5B B1B -39.2(16) 2_556 . . 2_556 ?
B2B B4B B5B B1B 59(2) 2_556 . . . ?
B2B B4B B5B B5B -3(3) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.6(3) . . . . ?
B3A C1 C2 C6 56.6(3) . . . . ?
B3A C1 B1A B1A -65.4(4) . . . 2_556 ?
B3A C1 B1A B2A 37.1(2) . . . . ?
B3A C1 B1A B5A -2.6(4) . . . 2_556 ?
B3A C1 B1A B5A -105.3(2) . . . . ?
B3A C1 B2A B1A -141.9(2) . . . . ?
B3A C1 B2A B4A -39.4(2) . . . 2_556 ?
B3A C1 B2A B5A -102.0(2) . . . 2_556 ?
B3A C1 B4A B2A 102.7(2) . . . 2_556 ?
B3A C1 B4A B3A 39.6(2) . . . 2_556 ?
B3A C1 B4A B5A 142.60(18) . . . . ?
B3A C1 B5A B1A 66.3(3) . . . 2_556 ?
B3A C1 B5A B1A 105.9(2) . . . . ?
B3A C1 B5A B2A 3.8(3) . . . 2_556 ?
B3A C1 B5A B4A -36.1(2) . . . . ?
B3A B3A B4A C1 134.55(17) 2_556 . . . ?
B3A B3A B4A B2A 37.9(2) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.33(17) 2_556 . . . ?
B3A B4A B5A C1 32.95(15) . . . . ?
B3A B4A B5A C1 96.4(3) 2_556 . . . ?
B3A B4A B5A B1A 62.8(3) 2_556 . . . ?
B3A B4A B5A B1A -63.7(3) . . . 2_556 ?
B3A B4A B5A B1A -0.2(4) 2_556 . . 2_556 ?
B3A B4A B5A B1A -0.7(2) . . . . ?
B3A B4A B5A B2A -37.8(3) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.3(2) . . . 2_556 ?
B3B C1 C2 C3 -157.0(11) . . . . ?
B3B C1 C2 C6 22.2(11) . . . . ?
B3B C1 B1B B2B 35.6(12) . . . . ?
B3B C1 B1B B4B -1(2) . . . 2_556 ?
B3B C1 B1B B5B -107.3(14) . . . . ?
B3B C1 B1B B5B -67(2) . . . 2_556 ?
B3B C1 B2B B1B -140.3(11) . . . . ?
B3B C1 B2B B3B -41.7(13) . . . 2_556 ?
B3B C1 B2B B4B -104.9(16) . . . 2_556 ?
B3B C1 B4B B1B 104.6(15) . . . 2_556 ?
B3B C1 B4B B2B 39.1(13) . . . 2_556 ?
B3B C1 B4B B5B 140.8(12) . . . . ?
B3B C1 B5B B1B 99.9(16) . . . . ?
B3B C1 B5B B1B 0(2) . . . 2_556 ?
B3B C1 B5B B4B -37.9(15) . . . . ?
B3B C1 B5B B5B 61(3) . . . 2_556 ?
B3B B2B B3B C1 133.8(10) 2_556 . . . ?
B3B B2B B3B B2B 36(2) 2_556 . . 2_556 ?
B3B B2B B3B B4B 99.7(13) 2_556 . . . ?
B3B B3B B4B C1 98.6(18) 2_556 . . . ?
B3B B3B B4B B1B 4(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.5(16) 2_556 . . 2_556 ?
B3B B3B B4B B5B 65(2) 2_556 . . . ?
B3B B4B B5B C1 35.3(10) . . . . ?
B3B B4B B5B B1B -3.6(18) . . . . ?
B3B B4B B5B B1B -101.7(15) . . . 2_556 ?
B3B B4B B5B B5B -65(2) . . . 2_556 ?
B4A C1 C2 C3 165.1(2) . . . . ?
B4A C1 C2 C6 -15.7(3) . . . . ?
B4A C1 B1A B1A 3.7(4) . . . 2_556 ?
B4A C1 B1A B2A 106.2(2) . . . . ?
B4A C1 B1A B5A 66.5(3) . . . 2_556 ?
B4A C1 B1A B5A -36.3(2) . . . . ?
B4A C1 B2A B1A -104.7(2) . . . . ?
B4A C1 B2A B3A 37.2(2) . . . . ?
B4A C1 B2A B4A -2.2(3) . . . 2_556 ?
B4A C1 B2A B5A -64.8(3) . . . 2_556 ?
B4A C1 B3A B2A -141.59(19) . . . . ?
B4A C1 B3A B3A -39.6(3) . . . 2_556 ?
B4A C1 B3A B4A -102.3(2) . . . 2_556 ?
B4A C1 B5A B1A 142.03(18) . . . . ?
B4A C1 B5A B1A 102.4(2) . . . 2_556 ?
B4A C1 B5A B2A 39.9(2) . . . 2_556 ?
B4A B2A B3A C1 134.7(2) 2_556 . . . ?
B4A B2A B3A B3A 37.6(3) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.7(2) 2_556 . . . ?
B4A B3A B4A C1 96.7(3) 2_556 . . . ?
B4A B3A B4A B2A 0.1(4) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.8(3) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.5(3) 2_556 . . . ?
B4B C1 C2 C3 131.0(10) . . . . ?
B4B C1 C2 C6 -49.8(10) . . . . ?
B4B C1 B1B B2B 102.6(11) . . . . ?
B4B C1 B1B B4B 65.8(17) . . . 2_556 ?
B4B C1 B1B B5B -40.4(13) . . . . ?
B4B C1 B1B B5B 0(2) . . . 2_556 ?
B4B C1 B2B B1B -103.7(10) . . . . ?
B4B C1 B2B B3B -5.0(18) . . . 2_556 ?
B4B C1 B2B B3B 36.7(12) . . . . ?
B4B C1 B2B B4B -68.2(15) . . . 2_556 ?
B4B C1 B3B B2B -140.6(12) . . . . ?
B4B C1 B3B B2B -39.3(14) . . . 2_556 ?
B4B C1 B3B B3B -100.3(18) . . . 2_556 ?
B4B C1 B5B B1B 37.5(16) . . . 2_556 ?
B4B C1 B5B B1B 137.8(13) . . . . ?
B4B C1 B5B B5B 99(2) . . . 2_556 ?
B4B B1B B2B C1 138.3(15) 2_556 . . . ?
B4B B1B B2B B3B 103.0(16) 2_556 . . . ?
B4B B1B B2B B3B 38.1(15) 2_556 . . 2_556 ?
B4B B1B B5B C1 -96.6(17) 2_556 . . . ?
B4B B1B B5B B1B 3(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -60(2) 2_556 . . . ?
B4B B1B B5B B5B 39.5(15) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.7(16) 2_556 . . . ?
B4B B2B B3B B2B -2(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -38.1(13) 2_556 . . 2_556 ?
B4B B2B B3B B4B 62(2) 2_556 . . . ?
B5A C1 C2 C3 92.9(3) . . . . ?
B5A C1 C2 C6 -87.9(3) . . . . ?
B5A C1 B1A B1A 40.0(3) . . . 2_556 ?
B5A C1 B1A B2A 142.43(19) . . . . ?
B5A C1 B1A B5A 102.7(2) . . . 2_556 ?
B5A C1 B2A B1A -36.1(2) . . . . ?
B5A C1 B2A B3A 105.8(2) . . . . ?
B5A C1 B2A B4A 66.4(3) . . . 2_556 ?
B5A C1 B2A B5A 3.8(2) . . . 2_556 ?
B5A C1 B3A B2A -105.7(2) . . . . ?
B5A C1 B3A B3A -3.7(4) . . . 2_556 ?
B5A C1 B3A B4A 35.9(2) . . . . ?
B5A C1 B3A B4A -66.4(3) . . . 2_556 ?
B5A C1 B4A B2A -39.9(2) . . . 2_556 ?
B5A C1 B4A B3A -142.60(18) . . . . ?
B5A C1 B4A B3A -103.0(2) . . . 2_556 ?
B5A B1A B2A C1 134.3(2) 2_556 . . . ?
B5A B1A B2A C1 33.32(16) . . . . ?
B5A B1A B2A B3A -0.2(3) . . . . ?
B5A B1A B2A B3A 100.8(2) 2_556 . . . ?
B5A B1A B2A B4A -63.4(3) . . . 2_556 ?
B5A B1A B2A B4A 37.6(2) 2_556 . . 2_556 ?
B5A B1A B2A B5A -101.0(2) . . . 2_556 ?
B5A B1A B5A C1 -96.4(3) 2_556 . . . ?
B5A B1A B5A B1A 37.9(3) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.6(4) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.7(3) 2_556 . . . ?
B5A B2A B3A C1 97.3(3) 2_556 . . . ?
B5A B2A B3A B3A 0.1(4) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.2(3) 2_556 . . . ?
B5A B2A B3A B4A -37.5(2) 2_556 . . 2_556 ?
B5B C1 C2 C3 55.5(13) . . . . ?
B5B C1 C2 C6 -125.3(13) . . . . ?
B5B C1 B1B B2B 142.9(13) . . . . ?
B5B C1 B1B B4B 106.2(16) . . . 2_556 ?
B5B C1 B1B B5B 40.0(13) . . . 2_556 ?
B5B C1 B2B B1B -34.0(13) . . . . ?
B5B C1 B2B B3B 106.3(14) . . . . ?
B5B C1 B2B B3B 65(2) . . . 2_556 ?
B5B C1 B2B B4B 1(2) . . . 2_556 ?
B5B C1 B3B B2B 0(2) . . . 2_556 ?
B5B C1 B3B B2B -101.8(15) . . . . ?
B5B C1 B3B B3B -61(2) . . . 2_556 ?
B5B C1 B3B B4B 38.8(15) . . . . ?
B5B C1 B4B B1B -36.2(13) . . . 2_556 ?
B5B C1 B4B B2B -101.7(14) . . . 2_556 ?
B5B C1 B4B B3B -140.8(12) . . . . ?
B5B B1B B2B C1 98.8(19) 2_556 . . . ?
B5B B1B B2B C1 32.5(10) . . . . ?
B5B B1B B2B B3B 64(2) 2_556 . . . ?
B5B B1B B2B B3B -67.7(18) . . . 2_556 ?
B5B B1B B2B B3B -1(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B -2.8(16) . . . . ?
B5B B1B B2B B4B -39.5(17) 2_556 . . 2_556 ?
B5B B1B B2B B4B -105.8(15) . . . 2_556 ?
B5B B1B B5B C1 -136.1(11) 2_556 . . . ?
B5B B1B B5B B1B -37(2) 2_556 . . 2_556 ?
B5B B1B B5B B4B -99.2(14) 2_556 . . . ?

_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 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjk24_scl0355_hw_tjc_p-cb_20240923_2
_database_code_depnum_ccdc_archive 'CCDC 2449442'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H15 B10 N'
_chemical_formula_sum            'C7 H15 B10 N'
_chemical_formula_weight         221.30
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C7 H15 B10 N1 '
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   14.5733(2)
_cell_length_b                   11.9319(2)
_cell_length_c                   7.21180(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1254.04(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6754
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1700
_cell_measurement_theta_min      4.7340
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 0 0.0061
-7 1 3 0.1273
4 0 -4 0.1993
-9 -1 0 0.0306
-5 -1 -4 0.1788
0 -8 0 0.0096
9 0 -1 0.0706
9 0 0 0.0350
2 1 4 0.2250

_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 8.0000 -0.0000 0.7634 0.6939 -0.0640
-7.0000 1.0000 3.0000 0.4936 -0.2750 0.8093
4.0000 -0.0000 -4.0000 -0.5559 0.5617 -0.5321
-9.0000 -1.0000 -0.0000 -0.1377 0.0471 0.9490
-5.0000 -1.0000 -4.0000 -0.6936 0.6088 0.4169
0.0000 -8.0000 0.0000 -0.7634 -0.6939 0.0640
9.0000 0.0000 -1.0000 -0.1014 0.0214 -0.9695
9.0000 0.0000 0.0000 0.0423 -0.1338 -0.9410
2.2253 1.4373 4.4686 0.7896 -0.6024 -0.1170

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11633
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.350
_diffrn_reflns_theta_min         4.790
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  24.00   0.50    0.20    --   45.00 -38.00-150.00  112
  2  ω     18.00  93.00   0.50    0.20    --   45.00-127.00   4.00  150
  3  ω     18.00  93.00   0.50    0.20    --   45.00-127.00   4.00  150
  4  ω     32.00 122.00   0.50    0.20    --   45.00  38.00   0.00  180
  5  ω     32.00 122.00   0.50    0.20    --   45.00  38.00   0.00  180
  6  ω    -90.00 -12.00   0.50    0.20    --  -41.71 127.00  80.00  156
  7  ω    -92.00 -29.00   0.50    0.80    -- -103.00 101.00  64.25  126
  8  ω    -90.00 -65.00   0.50    0.80    -- -103.00 127.00  80.00   50
  9  ω    -92.00 -30.00   0.50    0.80    -- -103.00  97.00  90.03  124
 10  ω    -93.00 -29.00   0.50    0.80    -- -103.00  93.00  32.52  128
 11  ω    -97.00 -31.00   0.50    0.80    -- -103.00 114.00 -12.56  132
 12  ω    -58.00 -32.00   0.50    0.80    -- -103.00 126.00-120.00   52
 13  ω   -101.00 -53.00   0.50    0.80    -- -103.00 126.00-120.00   96
 14  ω    -93.00 -29.00   0.50    0.80    -- -103.00  91.00  -9.07  128
 15  ω    -93.00 -60.00   0.50    0.80    -- -103.00  91.00 127.02   66
 16  ω    -70.00 -29.00   0.50    0.80    -- -103.00  77.00  60.00   82
 17  ω    -14.00  36.00   0.50    0.20    --  -41.71  38.00-120.00  100
 18  ω    -14.00  36.00   0.50    0.20    --  -41.71  38.00-180.00  100
 19  ω    -70.00 -44.00   0.50    0.80    -- -103.00  77.00 -60.00   52
 20  ω    -70.00 -29.00   0.50    0.80    -- -103.00  77.00 -30.00   82
 21  ω   -129.00 -88.00   0.50    0.80    -- -103.00 -19.00  60.00   82
 22  ω   -172.00 -89.00   0.50    0.80    -- -103.00 -43.00  80.22  166
 23  ω   -172.00 -89.00   0.50    0.80    -- -103.00 -43.00  80.22  166
 24  ω   -144.00 -88.00   0.50    0.80    -- -103.00 -19.00  30.00  112
 25  ω   -144.00 -88.00   0.50    0.80    -- -103.00 -19.00 -60.00  112
 26  ω   -144.00 -99.00   0.50    0.80    -- -103.00 -19.00-120.00   90
 27  ω   -174.00 -87.00   0.50    0.80    -- -103.00-127.00   4.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0046946000
_diffrn_orient_matrix_UB_12      0.0954306000
_diffrn_orient_matrix_UB_13      0.1436681000
_diffrn_orient_matrix_UB_21      -0.0148721000
_diffrn_orient_matrix_UB_22      0.0867331000
_diffrn_orient_matrix_UB_23      -0.1552932000
_diffrn_orient_matrix_UB_31      -0.1045548000
_diffrn_orient_matrix_UB_32      -0.0080050000
_diffrn_orient_matrix_UB_33      0.0284696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                2257
_reflns_number_total             2346
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+0.2288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          
;
 Refined as a 2-component inversion twin.

All non-hydrogen atoms were refined with anisotropic thermal
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(5)
 0.1(5)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
3.b Boron cage BH refined with riding coordinates:
 C2(H2), B1(H1), B2(H2A), B3(H3), B4(H4A), B5(H5A), B6(H6A), B7(H7A), B8(H8),
 B9(H9), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.56401(11) 0.13993(17) 0.1166(3) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.37482(12) 0.27541(16) 0.5205(3) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.23504(13) 0.36543(17) 0.8087(3) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.184774 0.397993 0.913085 0.029 Uiso 1 1 calc R U . . .
C3 C 0.44142(12) 0.22946(17) 0.3795(3) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.50685(13) 0.29609(18) 0.2942(3) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.511330 0.373558 0.323210 0.030 Uiso 1 1 calc R U . . .
C5 C 0.56561(14) 0.24803(19) 0.1660(3) 0.0280(5) Uani 1 1 d . . . . .
H5 H 0.610106 0.295005 0.109185 0.034 Uiso 1 1 calc R U . . .
C6 C 0.49995(13) 0.07731(18) 0.1990(3) 0.0272(5) Uani 1 1 d . . . . .
H6 H 0.496428 0.000341 0.166039 0.033 Uiso 1 1 calc R U . . .
C7 C 0.43844(12) 0.11717(17) 0.3291(3) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.394588 0.068285 0.383476 0.028 Uiso 1 1 calc R U . . .
B1 B 0.41107(16) 0.2932(2) 0.7462(4) 0.0277(5) Uani 1 1 d . . . . .
H1 H 0.482126 0.274665 0.796806 0.033 Uiso 1 1 calc R U . . .
B2 B 0.38759(16) 0.4105(2) 0.6007(4) 0.0272(5) Uani 1 1 d . . . . .
H2A H 0.443462 0.469099 0.556454 0.033 Uiso 1 1 calc R U . . .
B3 B 0.29625(16) 0.37426(18) 0.4484(3) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.292111 0.408704 0.304183 0.030 Uiso 1 1 calc R U . . .
B4 B 0.26191(14) 0.23440(19) 0.5015(3) 0.0231(5) Uani 1 1 d . . . . .
H4A H 0.234966 0.176918 0.391441 0.028 Uiso 1 1 calc R U . . .
B5 B 0.33245(15) 0.18433(19) 0.6856(3) 0.0243(5) Uani 1 1 d . . . . .
H5A H 0.351860 0.093764 0.696989 0.029 Uiso 1 1 calc R U . . .
B6 B 0.34562(16) 0.4078(2) 0.8308(4) 0.0291(5) Uani 1 1 d . . . . .
H6A H 0.371900 0.465584 0.940984 0.035 Uiso 1 1 calc R U . . .
B7 B 0.27487(18) 0.4570(2) 0.6467(4) 0.0293(5) Uani 1 1 d . . . . .
H7A H 0.254580 0.547340 0.635779 0.035 Uiso 1 1 calc R U . . .
B8 B 0.19743(16) 0.3487(2) 0.5864(4) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.126323 0.367480 0.536361 0.034 Uiso 1 1 calc R U . . .
B9 B 0.22045(16) 0.2317(2) 0.7313(4) 0.0267(5) Uani 1 1 d . . . . .
H9 H 0.164351 0.173476 0.776006 0.032 Uiso 1 1 calc R U . . .
B10 B 0.31211(16) 0.2677(2) 0.8831(4) 0.0283(5) Uani 1 1 d . . . . .
H10 H 0.316483 0.233294 1.027387 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 C5 1.338(3) . ?
N1 C6 1.335(3) . ?
C1 C3 1.509(3) . ?
C1 B1 1.725(3) . ?
C1 B2 1.722(3) . ?
C1 B3 1.724(3) . ?
C1 B4 1.722(3) . ?
C1 B5 1.727(3) . ?
C2 H2 1.1200 . ?
C2 B6 1.696(3) . ?
C2 B7 1.702(3) . ?
C2 B8 1.706(3) . ?
C2 B9 1.704(3) . ?
C2 B10 1.706(3) . ?
C3 C4 1.386(3) . ?
C3 C7 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
B1 H1 1.1200 . ?
B1 B2 1.782(4) . ?
B1 B5 1.787(3) . ?
B1 B6 1.775(3) . ?
B1 B10 1.774(3) . ?
B2 H2A 1.1200 . ?
B2 B3 1.779(4) . ?
B2 B6 1.768(4) . ?
B2 B7 1.766(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.784(3) . ?
B3 B7 1.766(3) . ?
B3 B8 1.777(3) . ?
B4 H4A 1.1200 . ?
B4 B5 1.783(3) . ?
B4 B8 1.766(3) . ?
B4 B9 1.764(3) . ?
B5 H5A 1.1200 . ?
B5 B9 1.758(3) . ?
B5 B10 1.762(3) . ?
B6 H6A 1.1200 . ?
B6 B7 1.781(4) . ?
B6 B10 1.782(4) . ?
B7 H7A 1.1200 . ?
B7 B8 1.771(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.776(4) . ?
B9 H9 1.1200 . ?
B9 B10 1.780(4) . ?
B10 H10 1.1200 . ?

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
C6 N1 C5 115.67(18) . . ?
C3 C1 B1 118.94(16) . . ?
C3 C1 B2 119.81(15) . . ?
C3 C1 B3 118.22(16) . . ?
C3 C1 B4 117.25(16) . . ?
C3 C1 B5 117.79(16) . . ?
B1 C1 B5 62.34(14) . . ?
B2 C1 B1 62.24(14) . . ?
B2 C1 B3 62.16(14) . . ?
B2 C1 B5 113.30(16) . . ?
B3 C1 B1 113.80(16) . . ?
B3 C1 B5 113.64(14) . . ?
B4 C1 B1 113.74(15) . . ?
B4 C1 B2 113.32(15) . . ?
B4 C1 B3 62.34(13) . . ?
B4 C1 B5 62.24(13) . . ?
B6 C2 H2 117.1 . . ?
B6 C2 B7 63.20(15) . . ?
B6 C2 B8 115.36(17) . . ?
B6 C2 B9 115.35(16) . . ?
B6 C2 B10 63.17(14) . . ?
B7 C2 H2 117.5 . . ?
B7 C2 B8 62.60(15) . . ?
B7 C2 B9 114.79(17) . . ?
B7 C2 B10 115.51(16) . . ?
B8 C2 H2 117.5 . . ?
B8 C2 B10 115.28(17) . . ?
B9 C2 H2 117.6 . . ?
B9 C2 B8 62.77(15) . . ?
B9 C2 B10 62.92(14) . . ?
B10 C2 H2 117.1 . . ?
C4 C3 C1 122.24(18) . . ?
C4 C3 C7 117.30(18) . . ?
C7 C3 C1 120.46(17) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.98(19) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.48(19) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N1 C6 H6 117.9 . . ?
N1 C6 C7 124.3(2) . . ?
C7 C6 H6 117.9 . . ?
C3 C7 H7 120.3 . . ?
C6 C7 C3 119.30(18) . . ?
C6 C7 H7 120.3 . . ?
C1 B1 H1 124.5 . . ?
C1 B1 B2 58.81(13) . . ?
C1 B1 B5 58.88(13) . . ?
C1 B1 B6 104.75(17) . . ?
C1 B1 B10 104.78(16) . . ?
B2 B1 H1 121.6 . . ?
B2 B1 B5 107.69(17) . . ?
B5 B1 H1 121.9 . . ?
B6 B1 H1 122.5 . . ?
B6 B1 B2 59.64(14) . . ?
B6 B1 B5 107.42(16) . . ?
B10 B1 H1 122.4 . . ?
B10 B1 B2 107.85(16) . . ?
B10 B1 B5 59.32(14) . . ?
B10 B1 B6 60.28(14) . . ?
C1 B2 B1 58.95(13) . . ?
C1 B2 H2A 124.5 . . ?
C1 B2 B3 58.96(12) . . ?
C1 B2 B6 105.12(16) . . ?
C1 B2 B7 104.90(16) . . ?
B1 B2 H2A 121.2 . . ?
B3 B2 B1 108.46(16) . . ?
B3 B2 H2A 121.3 . . ?
B6 B2 B1 59.98(14) . . ?
B6 B2 H2A 122.0 . . ?
B6 B2 B3 108.43(16) . . ?
B7 B2 B1 108.38(17) . . ?
B7 B2 H2A 122.2 . . ?
B7 B2 B3 59.75(14) . . ?
B7 B2 B6 60.52(14) . . ?
C1 B3 B2 58.87(13) . . ?
C1 B3 H3 124.5 . . ?
C1 B3 B4 58.78(12) . . ?
C1 B3 B7 104.82(16) . . ?
C1 B3 B8 104.60(16) . . ?
B2 B3 H3 121.6 . . ?
B2 B3 B4 107.73(16) . . ?
B4 B3 H3 121.8 . . ?
B7 B3 B2 59.74(13) . . ?
B7 B3 H3 122.5 . . ?
B7 B3 B4 107.46(17) . . ?
B7 B3 B8 59.97(13) . . ?
B8 B3 B2 107.60(16) . . ?
B8 B3 H3 122.7 . . ?
B8 B3 B4 59.45(13) . . ?
C1 B4 B3 58.88(12) . . ?
C1 B4 H4A 124.4 . . ?
C1 B4 B5 59.00(12) . . ?
C1 B4 B8 105.16(16) . . ?
C1 B4 B9 104.94(15) . . ?
B3 B4 H4A 121.3 . . ?
B5 B4 B3 108.16(15) . . ?
B5 B4 H4A 121.7 . . ?
B8 B4 B3 60.08(13) . . ?
B8 B4 H4A 122.1 . . ?
B8 B4 B5 107.90(17) . . ?
B9 B4 B3 108.36(16) . . ?
B9 B4 H4A 122.3 . . ?
B9 B4 B5 59.43(13) . . ?
B9 B4 B8 60.42(14) . . ?
C1 B5 B1 58.78(13) . . ?
C1 B5 B4 58.75(12) . . ?
C1 B5 H5A 124.6 . . ?
C1 B5 B9 105.01(16) . . ?
C1 B5 B10 105.23(17) . . ?
B1 B5 H5A 121.5 . . ?
B4 B5 B1 107.96(16) . . ?
B4 B5 H5A 121.6 . . ?
B9 B5 B1 108.42(16) . . ?
B9 B5 B4 59.76(13) . . ?
B9 B5 H5A 122.0 . . ?
B9 B5 B10 60.74(14) . . ?
B10 B5 B1 59.99(14) . . ?
B10 B5 B4 108.42(16) . . ?
B10 B5 H5A 121.9 . . ?
C2 B6 B1 104.42(16) . . ?
C2 B6 B2 104.24(17) . . ?
C2 B6 H6A 125.1 . . ?
C2 B6 B7 58.55(13) . . ?
C2 B6 B10 58.68(13) . . ?
B1 B6 H6A 122.3 . . ?
B1 B6 B7 108.02(18) . . ?
B1 B6 B10 59.85(14) . . ?
B2 B6 B1 60.39(14) . . ?
B2 B6 H6A 122.4 . . ?
B2 B6 B7 59.66(14) . . ?
B2 B6 B10 108.10(17) . . ?
B7 B6 H6A 121.6 . . ?
B7 B6 B10 108.00(17) . . ?
B10 B6 H6A 121.4 . . ?
C2 B7 B2 104.12(17) . . ?
C2 B7 B3 104.88(16) . . ?
C2 B7 B6 58.24(13) . . ?
C2 B7 H7A 125.2 . . ?
C2 B7 B8 58.81(14) . . ?
B2 B7 B3 60.51(14) . . ?
B2 B7 B6 59.82(14) . . ?
B2 B7 H7A 122.4 . . ?
B2 B7 B8 108.48(16) . . ?
B3 B7 B6 108.47(16) . . ?
B3 B7 H7A 121.9 . . ?
B3 B7 B8 60.32(14) . . ?
B6 B7 H7A 121.5 . . ?
B8 B7 B6 108.12(17) . . ?
B8 B7 H7A 121.1 . . ?
C2 B8 B3 104.23(16) . . ?
C2 B8 B4 104.21(16) . . ?
C2 B8 B7 58.59(14) . . ?
C2 B8 H8 125.2 . . ?
C2 B8 B9 58.57(13) . . ?
B3 B8 H8 122.3 . . ?
B4 B8 B3 60.47(13) . . ?
B4 B8 B7 108.06(16) . . ?
B4 B8 H8 122.4 . . ?
B4 B8 B9 59.75(14) . . ?
B7 B8 B3 59.70(14) . . ?
B7 B8 H8 121.5 . . ?
B7 B8 B9 108.01(18) . . ?
B9 B8 B3 108.15(16) . . ?
B9 B8 H8 121.5 . . ?
C2 B9 B4 104.34(16) . . ?
C2 B9 B5 104.26(16) . . ?
C2 B9 B8 58.67(13) . . ?
C2 B9 H9 125.3 . . ?
C2 B9 B10 58.59(13) . . ?
B4 B9 B8 59.83(14) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 108.45(16) . . ?
B5 B9 B4 60.81(13) . . ?
B5 B9 B8 108.53(17) . . ?
B5 B9 H9 122.2 . . ?
B5 B9 B10 59.74(14) . . ?
B8 B9 H9 121.3 . . ?
B8 B9 B10 108.30(17) . . ?
B10 B9 H9 121.3 . . ?
C2 B10 B1 104.03(17) . . ?
C2 B10 B5 104.02(17) . . ?
C2 B10 B6 58.15(13) . . ?
C2 B10 B9 58.49(13) . . ?
C2 B10 H10 125.5 . . ?
B1 B10 B6 59.87(14) . . ?
B1 B10 B9 108.00(18) . . ?
B1 B10 H10 122.2 . . ?
B5 B10 B1 60.69(14) . . ?
B5 B10 B6 108.17(18) . . ?
B5 B10 B9 59.52(13) . . ?
B5 B10 H10 122.3 . . ?
B6 B10 H10 121.6 . . ?
B9 B10 B6 107.56(18) . . ?
B9 B10 H10 121.7 . . ?

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
N1 C6 C7 C3 0.4(3) . . . . ?
C1 C3 C4 C5 -179.94(19) . . . . ?
C1 C3 C7 C6 179.70(19) . . . . ?
C1 B1 B2 B3 33.34(14) . . . . ?
C1 B1 B2 B6 134.40(16) . . . . ?
C1 B1 B2 B7 96.67(18) . . . . ?
C1 B1 B5 B4 -33.48(14) . . . . ?
C1 B1 B5 B9 -96.73(18) . . . . ?
C1 B1 B5 B10 -134.81(17) . . . . ?
C1 B1 B6 C2 59.2(2) . . . . ?
C1 B1 B6 B2 -39.20(14) . . . . ?
C1 B1 B6 B7 -1.9(2) . . . . ?
C1 B1 B6 B10 98.83(18) . . . . ?
C1 B1 B10 C2 -59.5(2) . . . . ?
C1 B1 B10 B5 38.91(16) . . . . ?
C1 B1 B10 B6 -98.78(19) . . . . ?
C1 B1 B10 B9 1.5(2) . . . . ?
C1 B2 B3 B4 34.02(14) . . . . ?
C1 B2 B3 B7 134.29(17) . . . . ?
C1 B2 B3 B8 96.74(17) . . . . ?
C1 B2 B6 C2 -59.4(2) . . . . ?
C1 B2 B6 B1 39.35(14) . . . . ?
C1 B2 B6 B7 -98.81(17) . . . . ?
C1 B2 B6 B10 1.9(2) . . . . ?
C1 B2 B7 C2 59.9(2) . . . . ?
C1 B2 B7 B3 -39.40(15) . . . . ?
C1 B2 B7 B6 99.19(18) . . . . ?
C1 B2 B7 B8 -1.5(2) . . . . ?
C1 B3 B4 B5 33.79(14) . . . . ?
C1 B3 B4 B8 134.42(17) . . . . ?
C1 B3 B4 B9 96.72(16) . . . . ?
C1 B3 B7 C2 -58.70(19) . . . . ?
C1 B3 B7 B2 39.34(15) . . . . ?
C1 B3 B7 B6 2.3(2) . . . . ?
C1 B3 B7 B8 -98.52(17) . . . . ?
C1 B3 B8 C2 59.34(19) . . . . ?
C1 B3 B8 B4 -39.13(14) . . . . ?
C1 B3 B8 B7 98.90(17) . . . . ?
C1 B3 B8 B9 -1.8(2) . . . . ?
C1 B4 B5 B1 33.49(15) . . . . ?
C1 B4 B5 B9 134.77(17) . . . . ?
C1 B4 B5 B10 96.99(18) . . . . ?
C1 B4 B8 C2 -59.2(2) . . . . ?
C1 B4 B8 B3 39.31(15) . . . . ?
C1 B4 B8 B7 1.9(2) . . . . ?
C1 B4 B8 B9 -98.82(17) . . . . ?
C1 B4 B9 C2 59.49(19) . . . . ?
C1 B4 B9 B5 -39.04(15) . . . . ?
C1 B4 B9 B8 99.19(17) . . . . ?
C1 B4 B9 B10 -1.7(2) . . . . ?
C1 B5 B9 C2 -59.7(2) . . . . ?
C1 B5 B9 B4 38.93(15) . . . . ?
C1 B5 B9 B8 1.5(2) . . . . ?
C1 B5 B9 B10 -99.29(18) . . . . ?
C1 B5 B10 C2 59.46(19) . . . . ?
C1 B5 B10 B1 -38.96(15) . . . . ?
C1 B5 B10 B6 -1.2(2) . . . . ?
C1 B5 B10 B9 98.92(17) . . . . ?
C2 B6 B7 B2 -133.78(17) . . . . ?
C2 B6 B7 B3 -96.41(18) . . . . ?
C2 B6 B7 B8 -32.51(16) . . . . ?
C2 B6 B10 B1 133.68(18) . . . . ?
C2 B6 B10 B5 95.52(18) . . . . ?
C2 B6 B10 B9 32.66(15) . . . . ?
C2 B7 B8 B3 -133.66(17) . . . . ?
C2 B7 B8 B4 -95.93(19) . . . . ?
C2 B7 B8 B9 -32.74(15) . . . . ?
C2 B8 B9 B4 -133.57(16) . . . . ?
C2 B8 B9 B5 -95.75(18) . . . . ?
C2 B8 B9 B10 -32.42(15) . . . . ?
C2 B9 B10 B1 -95.73(19) . . . . ?
C2 B9 B10 B5 -133.67(18) . . . . ?
C2 B9 B10 B6 -32.52(15) . . . . ?
C3 C1 B1 B2 110.54(19) . . . . ?
C3 C1 B1 B5 -108.16(19) . . . . ?
C3 C1 B1 B6 150.15(17) . . . . ?
C3 C1 B1 B10 -147.28(17) . . . . ?
C3 C1 B2 B1 -109.19(19) . . . . ?
C3 C1 B2 B3 108.29(19) . . . . ?
C3 C1 B2 B6 -149.04(17) . . . . ?
C3 C1 B2 B7 148.07(18) . . . . ?
C3 C1 B3 B2 -110.77(18) . . . . ?
C3 C1 B3 B4 107.78(18) . . . . ?
C3 C1 B3 B7 -150.53(17) . . . . ?
C3 C1 B3 B8 147.25(17) . . . . ?
C3 C1 B4 B3 -109.31(19) . . . . ?
C3 C1 B4 B5 108.75(19) . . . . ?
C3 C1 B4 B8 -149.20(18) . . . . ?
C3 C1 B4 B9 148.00(17) . . . . ?
C3 C1 B5 B1 109.96(19) . . . . ?
C3 C1 B5 B4 -107.91(18) . . . . ?
C3 C1 B5 B9 -147.33(17) . . . . ?
C3 C1 B5 B10 149.50(16) . . . . ?
C3 C4 C5 N1 0.1(3) . . . . ?
C4 C3 C7 C6 0.3(3) . . . . ?
C5 N1 C6 C7 -0.7(3) . . . . ?
C6 N1 C5 C4 0.5(3) . . . . ?
C7 C3 C4 C5 -0.5(3) . . . . ?
B1 C1 C3 C4 -80.6(3) . . . . ?
B1 C1 C3 C7 99.9(2) . . . . ?
B1 C1 B2 B3 -142.53(16) . . . . ?
B1 C1 B2 B6 -39.85(15) . . . . ?
B1 C1 B2 B7 -102.74(18) . . . . ?
B1 C1 B3 B2 36.04(16) . . . . ?
B1 C1 B3 B4 -105.41(18) . . . . ?
B1 C1 B3 B7 -3.7(2) . . . . ?
B1 C1 B3 B8 -65.9(2) . . . . ?
B1 C1 B4 B3 105.50(19) . . . . ?
B1 C1 B4 B5 -36.44(16) . . . . ?
B1 C1 B4 B8 65.6(2) . . . . ?
B1 C1 B4 B9 2.8(2) . . . . ?
B1 C1 B5 B4 142.13(16) . . . . ?
B1 C1 B5 B9 102.71(18) . . . . ?
B1 C1 B5 B10 39.54(15) . . . . ?
B1 B2 B3 C1 -33.33(15) . . . . ?
B1 B2 B3 B4 0.7(2) . . . . ?
B1 B2 B3 B7 100.96(18) . . . . ?
B1 B2 B3 B8 63.4(2) . . . . ?
B1 B2 B6 C2 -98.71(18) . . . . ?
B1 B2 B6 B7 -138.16(18) . . . . ?
B1 B2 B6 B10 -37.47(16) . . . . ?
B1 B2 B7 C2 -1.8(2) . . . . ?
B1 B2 B7 B3 -101.10(18) . . . . ?
B1 B2 B7 B6 37.49(17) . . . . ?
B1 B2 B7 B8 -63.2(2) . . . . ?
B1 B5 B9 C2 1.8(2) . . . . ?
B1 B5 B9 B4 100.48(18) . . . . ?
B1 B5 B9 B8 63.1(2) . . . . ?
B1 B5 B9 B10 -37.74(17) . . . . ?
B1 B5 B10 C2 98.42(18) . . . . ?
B1 B5 B10 B6 37.79(16) . . . . ?
B1 B5 B10 B9 137.88(18) . . . . ?
B1 B6 B7 C2 96.20(18) . . . . ?
B1 B6 B7 B2 -37.58(17) . . . . ?
B1 B6 B7 B3 -0.2(2) . . . . ?
B1 B6 B7 B8 63.7(2) . . . . ?
B1 B6 B10 C2 -133.68(18) . . . . ?
B1 B6 B10 B5 -38.15(16) . . . . ?
B1 B6 B10 B9 -101.02(19) . . . . ?
B2 C1 C3 C4 -7.9(3) . . . . ?
B2 C1 C3 C7 172.69(18) . . . . ?
B2 C1 B1 B5 141.30(16) . . . . ?
B2 C1 B1 B6 39.60(15) . . . . ?
B2 C1 B1 B10 102.17(18) . . . . ?
B2 C1 B3 B4 -141.45(16) . . . . ?
B2 C1 B3 B7 -39.76(15) . . . . ?
B2 C1 B3 B8 -101.99(17) . . . . ?
B2 C1 B4 B3 36.88(16) . . . . ?
B2 C1 B4 B5 -105.06(17) . . . . ?
B2 C1 B4 B8 -3.0(2) . . . . ?
B2 C1 B4 B9 -65.8(2) . . . . ?
B2 C1 B5 B1 -37.05(16) . . . . ?
B2 C1 B5 B4 105.09(17) . . . . ?
B2 C1 B5 B9 65.7(2) . . . . ?
B2 C1 B5 B10 2.5(2) . . . . ?
B2 B1 B5 C1 34.15(14) . . . . ?
B2 B1 B5 B4 0.7(2) . . . . ?
B2 B1 B5 B9 -62.6(2) . . . . ?
B2 B1 B5 B10 -100.66(18) . . . . ?
B2 B1 B6 C2 98.39(18) . . . . ?
B2 B1 B6 B7 37.26(16) . . . . ?
B2 B1 B6 B10 138.03(18) . . . . ?
B2 B1 B10 C2 2.0(2) . . . . ?
B2 B1 B10 B5 100.38(19) . . . . ?
B2 B1 B10 B6 -37.32(17) . . . . ?
B2 B1 B10 B9 62.9(2) . . . . ?
B2 B3 B4 C1 -34.06(14) . . . . ?
B2 B3 B4 B5 -0.3(2) . . . . ?
B2 B3 B4 B8 100.36(17) . . . . ?
B2 B3 B4 B9 62.66(19) . . . . ?
B2 B3 B7 C2 -98.04(18) . . . . ?
B2 B3 B7 B6 -37.08(16) . . . . ?
B2 B3 B7 B8 -137.86(18) . . . . ?
B2 B3 B8 C2 -2.1(2) . . . . ?
B2 B3 B8 B4 -100.59(17) . . . . ?
B2 B3 B8 B7 37.44(16) . . . . ?
B2 B3 B8 B9 -63.2(2) . . . . ?
B2 B6 B7 C2 133.78(17) . . . . ?
B2 B6 B7 B3 37.38(16) . . . . ?
B2 B6 B7 B8 101.28(18) . . . . ?
B2 B6 B10 C2 -95.97(18) . . . . ?
B2 B6 B10 B1 37.71(16) . . . . ?
B2 B6 B10 B5 -0.4(2) . . . . ?
B2 B6 B10 B9 -63.3(2) . . . . ?
B2 B7 B8 C2 95.65(19) . . . . ?
B2 B7 B8 B3 -38.01(17) . . . . ?
B2 B7 B8 B4 -0.3(3) . . . . ?
B2 B7 B8 B9 62.9(2) . . . . ?
B3 C1 C3 C4 64.5(2) . . . . ?
B3 C1 C3 C7 -115.0(2) . . . . ?
B3 C1 B1 B2 -36.01(16) . . . . ?
B3 C1 B1 B5 105.29(17) . . . . ?
B3 C1 B1 B6 3.6(2) . . . . ?
B3 C1 B1 B10 66.2(2) . . . . ?
B3 C1 B2 B1 142.53(16) . . . . ?
B3 C1 B2 B6 102.68(17) . . . . ?
B3 C1 B2 B7 39.78(16) . . . . ?
B3 C1 B4 B5 -141.94(17) . . . . ?
B3 C1 B4 B8 -39.89(15) . . . . ?
B3 C1 B4 B9 -102.69(17) . . . . ?
B3 C1 B5 B1 -105.55(18) . . . . ?
B3 C1 B5 B4 36.59(16) . . . . ?
B3 C1 B5 B9 -2.8(2) . . . . ?
B3 C1 B5 B10 -66.0(2) . . . . ?
B3 B2 B6 C2 2.4(2) . . . . ?
B3 B2 B6 B1 101.12(18) . . . . ?
B3 B2 B6 B7 -37.03(16) . . . . ?
B3 B2 B6 B10 63.7(2) . . . . ?
B3 B2 B7 C2 99.31(17) . . . . ?
B3 B2 B7 B6 138.59(17) . . . . ?
B3 B2 B7 B8 37.93(17) . . . . ?
B3 B4 B5 C1 -33.74(15) . . . . ?
B3 B4 B5 B1 -0.2(2) . . . . ?
B3 B4 B5 B9 101.03(17) . . . . ?
B3 B4 B5 B10 63.3(2) . . . . ?
B3 B4 B8 C2 -98.51(18) . . . . ?
B3 B4 B8 B7 -37.39(17) . . . . ?
B3 B4 B8 B9 -138.13(17) . . . . ?
B3 B4 B9 C2 -2.1(2) . . . . ?
B3 B4 B9 B5 -100.68(16) . . . . ?
B3 B4 B9 B8 37.55(16) . . . . ?
B3 B4 B9 B10 -63.3(2) . . . . ?
B3 B7 B8 C2 133.66(17) . . . . ?
B3 B7 B8 B4 37.73(17) . . . . ?
B3 B7 B8 B9 100.92(18) . . . . ?
B3 B8 B9 C2 95.90(18) . . . . ?
B3 B8 B9 B4 -37.67(15) . . . . ?
B3 B8 B9 B5 0.2(2) . . . . ?
B3 B8 B9 B10 63.5(2) . . . . ?
B4 C1 C3 C4 136.02(19) . . . . ?
B4 C1 C3 C7 -43.4(3) . . . . ?
B4 C1 B1 B2 -104.90(18) . . . . ?
B4 C1 B1 B5 36.40(16) . . . . ?
B4 C1 B1 B6 -65.3(2) . . . . ?
B4 C1 B1 B10 -2.7(2) . . . . ?
B4 C1 B2 B1 105.58(18) . . . . ?
B4 C1 B2 B3 -36.95(16) . . . . ?
B4 C1 B2 B6 65.7(2) . . . . ?
B4 C1 B2 B7 2.8(2) . . . . ?
B4 C1 B3 B2 141.45(16) . . . . ?
B4 C1 B3 B7 101.69(17) . . . . ?
B4 C1 B3 B8 39.46(15) . . . . ?
B4 C1 B5 B1 -142.13(16) . . . . ?
B4 C1 B5 B9 -39.42(15) . . . . ?
B4 C1 B5 B10 -102.59(16) . . . . ?
B4 B3 B7 C2 2.7(2) . . . . ?
B4 B3 B7 B2 100.73(17) . . . . ?
B4 B3 B7 B6 63.6(2) . . . . ?
B4 B3 B7 B8 -37.13(16) . . . . ?
B4 B3 B8 C2 98.47(18) . . . . ?
B4 B3 B8 B7 138.04(18) . . . . ?
B4 B3 B8 B9 37.36(16) . . . . ?
B4 B5 B9 C2 -98.67(18) . . . . ?
B4 B5 B9 B8 -37.40(16) . . . . ?
B4 B5 B9 B10 -138.23(18) . . . . ?
B4 B5 B10 C2 -2.1(2) . . . . ?
B4 B5 B10 B1 -100.54(18) . . . . ?
B4 B5 B10 B6 -62.7(2) . . . . ?
B4 B5 B10 B9 37.35(16) . . . . ?
B4 B8 B9 C2 133.57(16) . . . . ?
B4 B8 B9 B5 37.83(16) . . . . ?
B4 B8 B9 B10 101.15(17) . . . . ?
B4 B9 B10 C2 95.86(18) . . . . ?
B4 B9 B10 B1 0.1(2) . . . . ?
B4 B9 B10 B5 -37.81(16) . . . . ?
B4 B9 B10 B6 63.3(2) . . . . ?
B5 C1 C3 C4 -152.69(19) . . . . ?
B5 C1 C3 C7 27.9(3) . . . . ?
B5 C1 B1 B2 -141.30(16) . . . . ?
B5 C1 B1 B6 -101.70(17) . . . . ?
B5 C1 B1 B10 -39.13(16) . . . . ?
B5 C1 B2 B1 37.08(16) . . . . ?
B5 C1 B2 B3 -105.44(17) . . . . ?
B5 C1 B2 B6 -2.8(2) . . . . ?
B5 C1 B2 B7 -65.7(2) . . . . ?
B5 C1 B3 B2 104.90(18) . . . . ?
B5 C1 B3 B4 -36.55(16) . . . . ?
B5 C1 B3 B7 65.1(2) . . . . ?
B5 C1 B3 B8 2.9(2) . . . . ?
B5 C1 B4 B3 141.94(17) . . . . ?
B5 C1 B4 B8 102.05(19) . . . . ?
B5 C1 B4 B9 39.25(15) . . . . ?
B5 B1 B2 C1 -34.18(14) . . . . ?
B5 B1 B2 B3 -0.8(2) . . . . ?
B5 B1 B2 B6 100.22(17) . . . . ?
B5 B1 B2 B7 62.5(2) . . . . ?
B5 B1 B6 C2 -2.3(2) . . . . ?
B5 B1 B6 B2 -100.68(18) . . . . ?
B5 B1 B6 B7 -63.4(2) . . . . ?
B5 B1 B6 B10 37.36(17) . . . . ?
B5 B1 B10 C2 -98.40(18) . . . . ?
B5 B1 B10 B6 -137.69(19) . . . . ?
B5 B1 B10 B9 -37.43(16) . . . . ?
B5 B4 B8 C2 2.6(2) . . . . ?
B5 B4 B8 B3 101.07(17) . . . . ?
B5 B4 B8 B7 63.7(2) . . . . ?
B5 B4 B8 B9 -37.06(16) . . . . ?
B5 B4 B9 C2 98.54(17) . . . . ?
B5 B4 B9 B8 138.23(17) . . . . ?
B5 B4 B9 B10 37.34(16) . . . . ?
B5 B9 B10 C2 133.67(18) . . . . ?
B5 B9 B10 B1 37.95(16) . . . . ?
B5 B9 B10 B6 101.15(18) . . . . ?
B6 C2 B7 B2 40.06(16) . . . . ?
B6 C2 B7 B3 102.77(17) . . . . ?
B6 C2 B7 B8 143.34(17) . . . . ?
B6 C2 B8 B3 4.0(2) . . . . ?
B6 C2 B8 B4 66.6(2) . . . . ?
B6 C2 B8 B7 -36.14(17) . . . . ?
B6 C2 B8 B9 106.79(19) . . . . ?
B6 C2 B9 B4 -66.5(2) . . . . ?
B6 C2 B9 B5 -3.6(2) . . . . ?
B6 C2 B9 B8 -106.81(19) . . . . ?
B6 C2 B9 B10 36.57(18) . . . . ?
B6 C2 B10 B1 -40.15(16) . . . . ?
B6 C2 B10 B5 -102.91(18) . . . . ?
B6 C2 B10 B9 -142.88(18) . . . . ?
B6 B1 B2 C1 -134.40(16) . . . . ?
B6 B1 B2 B3 -101.07(17) . . . . ?
B6 B1 B2 B7 -37.73(17) . . . . ?
B6 B1 B5 C1 97.03(19) . . . . ?
B6 B1 B5 B4 63.5(2) . . . . ?
B6 B1 B5 B9 0.3(2) . . . . ?
B6 B1 B5 B10 -37.79(17) . . . . ?
B6 B1 B10 C2 39.29(16) . . . . ?
B6 B1 B10 B5 137.69(19) . . . . ?
B6 B1 B10 B9 100.26(19) . . . . ?
B6 B2 B3 C1 -96.92(18) . . . . ?
B6 B2 B3 B4 -62.9(2) . . . . ?
B6 B2 B3 B7 37.37(16) . . . . ?
B6 B2 B3 B8 -0.2(2) . . . . ?
B6 B2 B7 C2 -39.27(15) . . . . ?
B6 B2 B7 B3 -138.59(17) . . . . ?
B6 B2 B7 B8 -100.66(19) . . . . ?
B6 B7 B8 C2 32.28(15) . . . . ?
B6 B7 B8 B3 -101.38(18) . . . . ?
B6 B7 B8 B4 -63.6(2) . . . . ?
B6 B7 B8 B9 -0.5(2) . . . . ?
B7 C2 B6 B1 -102.54(19) . . . . ?
B7 C2 B6 B2 -40.00(16) . . . . ?
B7 C2 B6 B10 -142.77(18) . . . . ?
B7 C2 B8 B3 40.12(15) . . . . ?
B7 C2 B8 B4 102.71(18) . . . . ?
B7 C2 B8 B9 142.93(17) . . . . ?
B7 C2 B9 B4 4.2(2) . . . . ?
B7 C2 B9 B5 67.1(2) . . . . ?
B7 C2 B9 B8 -36.12(17) . . . . ?
B7 C2 B9 B10 107.26(19) . . . . ?
B7 C2 B10 B1 -3.4(2) . . . . ?
B7 C2 B10 B5 -66.1(2) . . . . ?
B7 C2 B10 B6 36.76(18) . . . . ?
B7 C2 B10 B9 -106.13(19) . . . . ?
B7 B2 B3 C1 -134.29(17) . . . . ?
B7 B2 B3 B4 -100.26(18) . . . . ?
B7 B2 B3 B8 -37.55(16) . . . . ?
B7 B2 B6 C2 39.45(16) . . . . ?
B7 B2 B6 B1 138.16(18) . . . . ?
B7 B2 B6 B10 100.68(19) . . . . ?
B7 B3 B4 C1 -97.06(17) . . . . ?
B7 B3 B4 B5 -63.3(2) . . . . ?
B7 B3 B4 B8 37.36(16) . . . . ?
B7 B3 B4 B9 -0.3(2) . . . . ?
B7 B3 B8 C2 -39.57(16) . . . . ?
B7 B3 B8 B4 -138.04(18) . . . . ?
B7 B3 B8 B9 -100.68(19) . . . . ?
B7 B6 B10 C2 -32.87(16) . . . . ?
B7 B6 B10 B1 100.80(19) . . . . ?
B7 B6 B10 B5 62.6(2) . . . . ?
B7 B6 B10 B9 -0.2(2) . . . . ?
B7 B8 B9 C2 32.75(15) . . . . ?
B7 B8 B9 B4 -100.82(18) . . . . ?
B7 B8 B9 B5 -63.0(2) . . . . ?
B7 B8 B9 B10 0.3(2) . . . . ?
B8 C2 B6 B1 -66.6(2) . . . . ?
B8 C2 B6 B2 -4.1(2) . . . . ?
B8 C2 B6 B7 35.91(17) . . . . ?
B8 C2 B6 B10 -106.9(2) . . . . ?
B8 C2 B7 B2 -103.29(18) . . . . ?
B8 C2 B7 B3 -40.57(15) . . . . ?
B8 C2 B7 B6 -143.34(17) . . . . ?
B8 C2 B9 B4 40.28(15) . . . . ?
B8 C2 B9 B5 103.24(18) . . . . ?
B8 C2 B9 B10 143.38(17) . . . . ?
B8 C2 B10 B1 66.8(2) . . . . ?
B8 C2 B10 B5 4.1(2) . . . . ?
B8 C2 B10 B6 106.97(19) . . . . ?
B8 C2 B10 B9 -35.91(17) . . . . ?
B8 B3 B4 C1 -134.42(17) . . . . ?
B8 B3 B4 B5 -100.63(18) . . . . ?
B8 B3 B4 B9 -37.70(16) . . . . ?
B8 B3 B7 C2 39.82(15) . . . . ?
B8 B3 B7 B2 137.86(18) . . . . ?
B8 B3 B7 B6 100.78(18) . . . . ?
B8 B4 B5 C1 -97.27(18) . . . . ?
B8 B4 B5 B1 -63.8(2) . . . . ?
B8 B4 B5 B9 37.50(16) . . . . ?
B8 B4 B5 B10 -0.3(2) . . . . ?
B8 B4 B9 C2 -39.70(14) . . . . ?
B8 B4 B9 B5 -138.23(17) . . . . ?
B8 B4 B9 B10 -100.89(18) . . . . ?
B8 B9 B10 C2 32.46(15) . . . . ?
B8 B9 B10 B1 -63.3(2) . . . . ?
B8 B9 B10 B5 -101.22(19) . . . . ?
B8 B9 B10 B6 -0.1(2) . . . . ?
B9 C2 B6 B1 3.7(2) . . . . ?
B9 C2 B6 B2 66.3(2) . . . . ?
B9 C2 B6 B7 106.29(19) . . . . ?
B9 C2 B6 B10 -36.48(19) . . . . ?
B9 C2 B7 B2 -67.1(2) . . . . ?
B9 C2 B7 B3 -4.4(2) . . . . ?
B9 C2 B7 B6 -107.16(18) . . . . ?
B9 C2 B7 B8 36.18(17) . . . . ?
B9 C2 B8 B3 -102.80(17) . . . . ?
B9 C2 B8 B4 -40.21(15) . . . . ?
B9 C2 B8 B7 -142.93(17) . . . . ?
B9 C2 B10 B1 102.74(19) . . . . ?
B9 C2 B10 B5 39.98(16) . . . . ?
B9 C2 B10 B6 142.88(18) . . . . ?
B9 B4 B5 C1 -134.77(17) . . . . ?
B9 B4 B5 B1 -101.28(18) . . . . ?
B9 B4 B5 B10 -37.78(16) . . . . ?
B9 B4 B8 C2 39.62(15) . . . . ?
B9 B4 B8 B3 138.13(17) . . . . ?
B9 B4 B8 B7 100.7(2) . . . . ?
B9 B5 B10 C2 -39.46(15) . . . . ?
B9 B5 B10 B1 -137.88(18) . . . . ?
B9 B5 B10 B6 -100.09(19) . . . . ?
B10 C2 B6 B1 40.22(17) . . . . ?
B10 C2 B6 B2 102.76(18) . . . . ?
B10 C2 B6 B7 142.77(18) . . . . ?
B10 C2 B7 B2 3.3(2) . . . . ?
B10 C2 B7 B3 66.0(2) . . . . ?
B10 C2 B7 B6 -36.74(18) . . . . ?
B10 C2 B7 B8 106.6(2) . . . . ?
B10 C2 B8 B3 -66.8(2) . . . . ?
B10 C2 B8 B4 -4.2(2) . . . . ?
B10 C2 B8 B7 -106.96(19) . . . . ?
B10 C2 B8 B9 35.97(17) . . . . ?
B10 C2 B9 B4 -103.10(17) . . . . ?
B10 C2 B9 B5 -40.14(16) . . . . ?
B10 C2 B9 B8 -143.38(17) . . . . ?
B10 B1 B2 C1 -96.80(18) . . . . ?
B10 B1 B2 B3 -63.5(2) . . . . ?
B10 B1 B2 B6 37.60(16) . . . . ?
B10 B1 B2 B7 -0.1(2) . . . . ?
B10 B1 B5 C1 134.81(17) . . . . ?
B10 B1 B5 B4 101.33(18) . . . . ?
B10 B1 B5 B9 38.08(17) . . . . ?
B10 B1 B6 C2 -39.64(16) . . . . ?
B10 B1 B6 B2 -138.03(18) . . . . ?
B10 B1 B6 B7 -100.77(18) . . . . ?
B10 B5 B9 C2 39.56(16) . . . . ?
B10 B5 B9 B4 138.23(18) . . . . ?
B10 B5 B9 B8 100.83(19) . . . . ?
B10 B6 B7 C2 32.92(15) . . . . ?
B10 B6 B7 B2 -100.86(18) . . . . ?
B10 B6 B7 B3 -63.5(2) . . . . ?
B10 B6 B7 B8 0.4(2) . . . . ?

_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 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.328
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(5)
2 0.1(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_15_290_00
_database_code_depnum_ccdc_archive 'CCDC 2449401'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7566(4)
_cell_length_b                   13.3398(4)
_cell_length_c                   17.2110(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.214(2)
_cell_angle_gamma                90
_cell_volume                     4303.14(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5093
_cell_measurement_temperature    290.01(10)
_cell_measurement_theta_max      72.1500
_cell_measurement_theta_min      4.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73258
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_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            19881
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.585
_diffrn_reflns_theta_min         4.068
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_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      0.0177088000
_diffrn_orient_matrix_UB_12      -0.0860365000
_diffrn_orient_matrix_UB_13      0.0572316000
_diffrn_orient_matrix_UB_21      -0.0028279000
_diffrn_orient_matrix_UB_22      -0.0752926000
_diffrn_orient_matrix_UB_23      -0.0679348000
_diffrn_orient_matrix_UB_31      0.0802306000
_diffrn_orient_matrix_UB_32      0.0162113000
_diffrn_orient_matrix_UB_33      -0.0115005000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3211
_reflns_number_total             4152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.047
_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)+(0.0687P)²+0.7908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42165(2) 0.74967(2) 0.74654(2) 0.02622(11) Uani 1 1 d . . . . .
O1 O 0.44440(7) 0.64965(11) 0.83252(7) 0.0493(3) Uani 1 1 d . . . . .
O2 O 0.56349(7) 0.64189(10) 0.83487(7) 0.0456(3) Uani 1 1 d . . . . .
O3 O 0.44110(7) 0.85095(10) 0.66250(7) 0.0458(3) Uani 1 1 d . . . . .
O4 O 0.56035(7) 0.85726(11) 0.67075(7) 0.0481(3) Uani 1 1 d . . . . .
O5 O 0.24964(10) 1.00697(16) 0.41936(12) 0.0810(5) Uani 1 1 d . . . . .
N1 N 0.31223(8) 0.74925(9) 0.74578(10) 0.0329(3) Uani 1 1 d . . . . .
N2A N 0.2460(9) 0.9825(6) 0.5490(4) 0.077(2) Uani 0.560(6) 1 d D . P A 1
N2B N 0.2490(11) 1.0232(8) 0.5493(6) 0.083(3) Uani 0.440(6) 1 d D . P A 2
C1 C 0.08295(9) 0.75008(11) 0.74748(11) 0.0360(5) Uani 1 1 d . . . . .
C2 C 0.16328(10) 0.74985(11) 0.74640(12) 0.0359(4) Uani 1 1 d . . . . .
C3 C 0.20372(8) 0.81838(15) 0.78958(11) 0.0451(5) Uani 1 1 d . . . . .
H3 H 0.181410 0.866135 0.819616 0.054 Uiso 1 1 calc R U . . .
C4 C 0.27709(8) 0.81559(15) 0.78790(11) 0.0425(4) Uani 1 1 d . . . . .
H4 H 0.303287 0.862034 0.817465 0.051 Uiso 1 1 calc R U . . .
C5 C 0.27386(8) 0.68294(15) 0.70473(11) 0.0429(4) Uani 1 1 d . . . . .
H5 H 0.297765 0.636028 0.675403 0.051 Uiso 1 1 calc R U . . .
C6 C 0.20020(8) 0.68004(15) 0.70337(11) 0.0443(5) Uani 1 1 d . . . . .
H6 H 0.175530 0.631888 0.673955 0.053 Uiso 1 1 calc R U . . .
C7 C 0.50344(9) 0.62132(13) 0.86097(9) 0.0353(4) Uani 1 1 d . . . . .
C8 C 0.50208(8) 0.55835(13) 0.93295(9) 0.0343(4) Uani 1 1 d . . . . .
C9 C 0.43933(9) 0.54790(16) 0.97253(11) 0.0466(5) Uani 1 1 d . . . . .
H9 H 0.398118 0.580148 0.954029 0.056 Uiso 1 1 calc R U . . .
C10 C 0.43745(9) 0.49020(16) 1.03900(11) 0.0456(5) Uani 1 1 d . . . . .
H10 H 0.395112 0.484077 1.064984 0.055 Uiso 1 1 calc R U . . .
C11 C 0.50075(9) 0.87877(13) 0.63917(9) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.50046(8) 0.94181(13) 0.56729(9) 0.0345(4) Uani 1 1 d . . . . .
C13 C 0.56379(9) 0.96985(17) 0.53471(12) 0.0495(5) Uani 1 1 d . . . . .
H13 H 0.607101 0.950168 0.558051 0.059 Uiso 1 1 calc R U . . .
C14 C 0.56296(10) 1.02673(17) 0.46792(12) 0.0508(5) Uani 1 1 d . . . . .
H14 H 0.605858 1.044223 0.446200 0.061 Uiso 1 1 calc R U . . .
C15A C 0.2505(3) 1.0371(6) 0.4875(4) 0.0689(15) Uani 0.560(6) 1 d D . P A 1
H15A H 0.254933 1.105859 0.495021 0.083 Uiso 0.560(6) 1 calc R U P A 1
C15B C 0.2465(3) 0.9750(8) 0.4845(4) 0.0633(17) Uani 0.440(6) 1 d D . P A 2
H15B H 0.241577 0.905863 0.488552 0.076 Uiso 0.440(6) 1 calc R U P A 2
C16A C 0.2493(10) 1.0272(9) 0.6268(6) 0.117(4) Uani 0.560(6) 1 d D . P A 1
H16A H 0.206554 1.011000 0.653151 0.176 Uiso 0.560(6) 1 calc R U P A 1
H16B H 0.253548 1.098643 0.622523 0.176 Uiso 0.560(6) 1 calc R U P A 1
H16C H 0.289895 1.001084 0.655869 0.176 Uiso 0.560(6) 1 calc R U P A 1
C16B C 0.2417(14) 0.9737(11) 0.6249(8) 0.120(5) Uani 0.440(6) 1 d D . P A 2
H16D H 0.287090 0.973141 0.652698 0.180 Uiso 0.440(6) 1 calc R U P A 2
H16E H 0.225543 0.906115 0.616855 0.180 Uiso 0.440(6) 1 calc R U P A 2
H16F H 0.207731 1.009647 0.654591 0.180 Uiso 0.440(6) 1 calc R U P A 2
C17A C 0.2374(3) 0.8748(5) 0.5415(4) 0.118(2) Uani 0.560(6) 1 d D . P A 1
H17A H 0.260884 0.842210 0.585130 0.177 Uiso 0.560(6) 1 calc R U P A 1
H17B H 0.258225 0.852625 0.494337 0.177 Uiso 0.560(6) 1 calc R U P A 1
H17C H 0.187595 0.858290 0.539956 0.177 Uiso 0.560(6) 1 calc R U P A 1
C17B C 0.2600(4) 1.1299(7) 0.5466(6) 0.119(3) Uani 0.440(6) 1 d D . P A 2
H17D H 0.256913 1.152173 0.493517 0.178 Uiso 0.440(6) 1 calc R U P A 2
H17E H 0.306392 1.145701 0.568867 0.178 Uiso 0.440(6) 1 calc R U P A 2
H17F H 0.224184 1.162978 0.575542 0.178 Uiso 0.440(6) 1 calc R U P A 2
B1A B 0.04139(14) 0.8583(3) 0.7753(3) 0.0489(10) Uani 0.846(9) 1 d . . P B 3
H1A H 0.069193 0.928347 0.791393 0.059 Uiso 0.846(9) 1 calc R U P B 3
B1B B 0.0392(9) 0.8174(18) 0.8154(12) 0.046(4) Uani 0.154(9) 1 d . . P B 4
H1B H 0.066359 0.863783 0.860306 0.055 Uiso 0.154(9) 1 calc R U P B 4
B2A B 0.04553(15) 0.7514(3) 0.83600(19) 0.0505(12) Uani 0.846(9) 1 d . . P B 3
H2A H 0.075996 0.752171 0.891909 0.061 Uiso 0.846(9) 1 calc R U P B 3
B2B B 0.0402(9) 0.6794(19) 0.8180(14) 0.053(5) Uani 0.154(9) 1 d . . P B 4
H2B H 0.068103 0.635625 0.864078 0.063 Uiso 0.154(9) 1 calc R U P B 4
B3A B 0.04196(15) 0.6433(3) 0.7754(3) 0.0517(11) Uani 0.846(9) 1 d . . P B 3
H3A H 0.070058 0.573564 0.791697 0.062 Uiso 0.846(9) 1 calc R U P B 3
B3B B 0.0387(8) 0.6388(16) 0.7249(18) 0.051(5) Uani 0.154(9) 1 d . . P B 4
H3B H 0.065161 0.568481 0.709246 0.061 Uiso 0.154(9) 1 calc R U P B 4
B4A B 0.03477(15) 0.6847(3) 0.6775(2) 0.0504(11) Uani 0.846(9) 1 d . . P B 3
H4A H 0.058154 0.641860 0.630235 0.061 Uiso 0.846(9) 1 calc R U P B 3
B4B B 0.0381(9) 0.7473(19) 0.6642(11) 0.050(5) Uani 0.154(9) 1 d . . P B 4
H4B H 0.062410 0.746243 0.607089 0.060 Uiso 0.154(9) 1 calc R U P B 4
B5A B 0.03510(14) 0.8168(3) 0.6776(2) 0.0508(11) Uani 0.846(9) 1 d . . P B 3
H5A H 0.058968 0.859541 0.630486 0.061 Uiso 0.846(9) 1 calc R U P B 3
B5B B 0.0389(8) 0.8538(15) 0.7247(17) 0.047(5) Uani 0.154(9) 1 d . . P B 4
H5B H 0.066094 0.923206 0.708106 0.056 Uiso 0.154(9) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9371(4) 2_656 ?
Zn1 O1 2.0256(12) . ?
Zn1 O2 2.0343(12) 2_656 ?
Zn1 O3 2.0228(12) . ?
Zn1 O4 2.0402(12) 2_656 ?
Zn1 N1 2.0519(16) . ?
O1 C7 1.252(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.239(8) . ?
O5 C15B 1.203(9) . ?
N1 C4 1.334(2) . ?
N1 C5 1.327(2) . ?
N2A C15A 1.290(9) . ?
N2A C16A 1.466(10) . ?
N2A C17A 1.451(9) . ?
N2B C15B 1.287(11) . ?
N2B C16B 1.471(12) . ?
N2B C17B 1.439(11) . ?
C1 C2 1.507(3) . ?
C1 B1A 1.718(3) . ?
C1 B1B 1.709(16) . ?
C1 B2A 1.702(4) . ?
C1 B2B 1.755(18) . ?
C1 B3A 1.697(4) . ?
C1 B3B 1.737(18) . ?
C1 B4A 1.715(3) . ?
C1 B4B 1.633(19) . ?
C1 B5A 1.721(4) . ?
C1 B5B 1.651(17) . ?
C2 C3 1.386(3) . ?
C2 C6 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.498(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.377(2) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.496(2) . ?
C12 C13 1.384(2) . ?
C12 C14 1.379(2) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.377(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 . ?
B1A B1A 1.751(7) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.768(5) . ?
B1A B5A 1.764(6) 2_556 ?
B1A B5A 1.770(5) . ?
B1B H1B 1.1000 . ?
B1B B2B 1.84(3) . ?
B1B B4B 1.77(3) 2_556 ?
B1B B5B 1.67(3) 2_556 ?
B1B B5B 1.63(3) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.780(5) . ?
B2A B4A 1.757(5) 2_556 ?
B2A B5A 1.754(5) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.69(3) . ?
B2B B3B 1.72(3) 2_556 ?
B2B B4B 1.76(3) 2_556 ?
B3A B3A 1.772(8) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.767(6) 2_556 ?
B3A B4A 1.774(6) . ?
B3B B3B 1.72(4) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.78(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.762(6) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.76(3) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.73(4) 2_556 ?
B5B H5B 1.1000 . ?

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 77.77(4) . 2_656 ?
O1 Zn1 O2 90.40(6) . 2_656 ?
O1 Zn1 O4 85.94(7) . 2_656 ?
O1 Zn1 N1 100.68(6) . . ?
O2 Zn1 Zn1 82.21(4) 2_656 2_656 ?
O2 Zn1 O4 162.61(6) 2_656 2_656 ?
O2 Zn1 N1 99.05(6) 2_656 . ?
O3 Zn1 Zn1 79.69(4) . 2_656 ?
O3 Zn1 O1 157.46(6) . . ?
O3 Zn1 O2 86.92(7) . 2_656 ?
O3 Zn1 O4 89.97(6) . 2_656 ?
O3 Zn1 N1 101.84(6) . . ?
O4 Zn1 Zn1 80.41(4) 2_656 2_656 ?
O4 Zn1 N1 98.33(5) 2_656 . ?
N1 Zn1 Zn1 178.04(5) . 2_656 ?
C7 O1 Zn1 130.00(11) . . ?
C7 O2 Zn1 123.24(11) . 2_656 ?
C11 O3 Zn1 127.73(12) . . ?
C11 O4 Zn1 125.64(11) . 2_656 ?
C4 N1 Zn1 120.64(12) . . ?
C5 N1 Zn1 121.81(11) . . ?
C5 N1 C4 117.54(15) . . ?
C15A N2A C16A 121.3(10) . . ?
C15A N2A C17A 119.8(9) . . ?
C17A N2A C16A 119.0(7) . . ?
C15B N2B C16B 122.8(13) . . ?
C15B N2B C17B 117.8(11) . . ?
C17B N2B C16B 119.4(9) . . ?
C2 C1 B1A 118.01(15) . . ?
C2 C1 B1B 121.1(6) . . ?
C2 C1 B2A 117.25(17) . . ?
C2 C1 B2B 119.4(6) . . ?
C2 C1 B3A 117.75(16) . . ?
C2 C1 B3B 117.7(5) . . ?
C2 C1 B4A 119.35(17) . . ?
C2 C1 B4B 118.0(6) . . ?
C2 C1 B5A 119.14(17) . . ?
C2 C1 B5B 119.3(5) . . ?
B1A C1 B5A 62.0(2) . . ?
B1B C1 B2B 64.2(13) . . ?
B1B C1 B3B 111.3(10) . . ?
B2A C1 B1A 62.2(2) . . ?
B2A C1 B4A 114.17(19) . . ?
B2A C1 B5A 113.47(18) . . ?
B3A C1 B1A 114.3(2) . . ?
B3A C1 B2A 63.1(2) . . ?
B3A C1 B4A 62.6(2) . . ?
B3A C1 B5A 113.7(2) . . ?
B3B C1 B2B 57.9(11) . . ?
B4A C1 B1A 113.0(2) . . ?
B4A C1 B5A 61.7(2) . . ?
B4B C1 B1B 111.5(9) . . ?
B4B C1 B2B 111.2(10) . . ?
B4B C1 B3B 63.8(11) . . ?
B4B C1 B5B 64.9(11) . . ?
B5B C1 B1B 58.2(11) . . ?
B5B C1 B2B 112.1(10) . . ?
B5B C1 B3B 115.6(11) . . ?
C3 C2 C1 121.25(16) . . ?
C3 C2 C6 116.98(17) . . ?
C6 C2 C1 121.75(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.83(17) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.96(17) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C6 123.32(17) . . ?
C6 C5 H5 118.3 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.37(17) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.79(15) . . ?
O1 C7 C8 116.73(14) . . ?
O2 C7 C8 117.48(15) . . ?
C9 C8 C7 120.24(15) . . ?
C10 C8 C7 120.90(14) 5_667 . ?
C10 C8 C9 118.86(16) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.76(16) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.38(16) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 117.04(15) . . ?
O4 C11 O3 125.52(15) . . ?
O4 C11 C12 117.43(14) . . ?
C13 C12 C11 120.74(15) . . ?
C14 C12 C11 120.66(15) 5_676 . ?
C14 C12 C13 118.60(16) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.31(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 C12 121.08(16) . 5_676 ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 126.5(9) . . ?
O5 C15A H15A 116.8 . . ?
N2A C15A H15A 116.8 . . ?
O5 C15B N2B 129.0(12) . . ?
O5 C15B H15B 115.5 . . ?
N2B C15B H15B 115.5 . . ?
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 B1A B1A 105.4(3) . 2_556 ?
C1 B1A H1A 124.6 . . ?
C1 B1A B2A 58.44(16) . . ?
C1 B1A B5A 104.5(3) . 2_556 ?
C1 B1A B5A 59.12(17) . . ?
B1A B1A H1A 121.9 2_556 . ?
B1A B1A B2A 108.16(19) 2_556 . ?
B1A B1A B5A 60.2(3) 2_556 . ?
B2A B1A H1A 121.8 . . ?
B2A B1A B5A 108.0(2) . . ?
B5A B1A H1A 121.2 . . ?
B5A B1A H1A 122.4 2_556 . ?
B5A B1A B2A 59.5(3) 2_556 . ?
B5A B1A B5A 108.2(2) 2_556 . ?
C1 B1B H1B 123.6 . . ?
C1 B1B B2B 59.1(9) . . ?
C1 B1B B4B 106.0(14) . 2_556 ?
B2B B1B H1B 122.7 . . ?
B4B B1B H1B 121.3 2_556 . ?
B4B B1B B2B 58.4(13) 2_556 . ?
B5B B1B C1 107.9(14) 2_556 . ?
B5B B1B C1 59.1(9) . . ?
B5B B1B H1B 119.2 . . ?
B5B B1B H1B 120.2 2_556 . ?
B5B B1B B2B 108.0(12) 2_556 . ?
B5B B1B B2B 108.7(13) . . ?
B5B B1B B5B 63.1(17) . 2_556 ?
C1 B2A B1A 59.31(16) . . ?
C1 B2A H2A 124.4 . . ?
C1 B2A B3A 58.30(16) . . ?
C1 B2A B4A 104.9(2) . 2_556 ?
C1 B2A B5A 105.6(2) . 2_556 ?
B1A B2A H2A 121.3 . . ?
B1A B2A B3A 107.9(3) . . ?
B3A B2A H2A 121.7 . . ?
B4A B2A B1A 108.2(2) 2_556 . ?
B4A B2A H2A 122.3 2_556 . ?
B4A B2A B3A 59.9(2) 2_556 . ?
B5A B2A B1A 60.1(2) 2_556 . ?
B5A B2A H2A 121.9 2_556 . ?
B5A B2A B3A 108.2(2) 2_556 . ?
C1 B2B B1B 56.7(8) . . ?
C1 B2B H2B 124.5 . . ?
C1 B2B B4B 104.5(13) . 2_556 ?
B1B B2B H2B 123.5 . . ?
B3B B2B C1 60.5(10) . . ?
B3B B2B C1 106.3(16) 2_556 . ?
B3B B2B B1B 107.3(13) . . ?
B3B B2B B1B 107.2(12) 2_556 . ?
B3B B2B H2B 120.2 . . ?
B3B B2B H2B 121.4 2_556 . ?
B4B B2B B1B 58.8(13) 2_556 . ?
B4B B2B H2B 121.6 2_556 . ?
C1 B3A B2A 58.57(17) . . ?
C1 B3A B3A 105.3(3) . 2_556 ?
C1 B3A H3A 124.3 . . ?
C1 B3A B4A 59.17(17) . . ?
C1 B3A B4A 104.7(3) . 2_556 ?
B2A B3A H3A 122.0 . . ?
B3A B3A B2A 107.58(19) 2_556 . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.8(3) 2_556 . ?
B4A B3A B2A 107.7(2) . . ?
B4A B3A B2A 59.4(3) 2_556 . ?
B4A B3A H3A 121.6 . . ?
B4A B3A H3A 122.6 2_556 . ?
B4A B3A B4A 107.7(2) 2_556 . ?
C1 B3B H3B 124.5 . . ?
C1 B3B B4B 55.3(9) . . ?
B2B B3B C1 102.9(15) 2_556 . ?
B2B B3B C1 61.6(10) . . ?
B2B B3B H3B 123.6 2_556 . ?
B2B B3B H3B 120.9 . . ?
B2B B3B B4B 60.5(16) 2_556 . ?
B2B B3B B4B 107.1(14) . . ?
B3B B3B C1 107.0(14) 2_556 . ?
B3B B3B H3B 121.4 2_556 . ?
B3B B3B B4B 108.0(11) 2_556 . ?
B4B B3B H3B 122.8 . . ?
C1 B4A B2A 105.2(2) . 2_556 ?
C1 B4A B3A 104.7(3) . 2_556 ?
C1 B4A B3A 58.19(17) . . ?
C1 B4A H4A 124.7 . . ?
C1 B4A B5A 59.32(16) . . ?
B2A B4A B3A 108.5(2) 2_556 . ?
B2A B4A H4A 122.0 2_556 . ?
B2A B4A B5A 59.8(2) 2_556 . ?
B3A B4A B3A 60.0(3) 2_556 . ?
B3A B4A H4A 122.1 2_556 . ?
B3A B4A H4A 121.5 . . ?
B5A B4A B3A 108.1(2) . . ?
B5A B4A H4A 121.3 . . ?
C1 B4B B1B 102.2(13) . 2_556 ?
C1 B4B B2B 105.3(15) . 2_556 ?
C1 B4B B3B 60.9(9) . . ?
C1 B4B H4B 124.6 . . ?
C1 B4B B5B 58.0(9) . . ?
B1B B4B B3B 107.4(12) 2_556 . ?
B1B B4B H4B 123.6 2_556 . ?
B2B B4B B3B 57.9(14) 2_556 . ?
B2B B4B H4B 121.7 2_556 . ?
B3B B4B H4B 121.3 . . ?
B5B B4B B3B 108.0(15) . . ?
B5B B4B H4B 123.0 . . ?
C1 B5A B1A 58.93(16) . . ?
C1 B5A B1A 104.6(3) . 2_556 ?
C1 B5A B2A 105.0(2) . 2_556 ?
C1 B5A B4A 58.98(17) . . ?
C1 B5A H5A 124.5 . . ?
B1A B5A B1A 59.4(3) 2_556 . ?
B1A B5A H5A 121.6 . . ?
B1A B5A H5A 122.5 2_556 . ?
B2A B5A B1A 107.9(2) 2_556 . ?
B2A B5A B4A 60.0(2) 2_556 . ?
B2A B5A H5A 122.2 2_556 . ?
B4A B5A B1A 108.3(2) . . ?
B4A B5A H5A 121.3 . . ?
C1 B5B B1B 106.1(15) . 2_556 ?
C1 B5B B4B 57.1(9) . . ?
C1 B5B B5B 107.8(13) . 2_556 ?
C1 B5B H5B 122.3 . . ?
B1B B5B C1 62.7(9) . . ?
B1B B5B B4B 62.2(15) 2_556 . ?
B1B B5B B4B 108.9(13) . . ?
B1B B5B B5B 59.4(18) . 2_556 ?
B1B B5B B5B 57.5(11) 2_556 2_556 ?
B1B B5B H5B 123.1 2_556 . ?
B1B B5B H5B 120.9 . . ?
B4B B5B H5B 121.3 . . ?
B5B B5B B4B 108.0(11) 2_556 . ?
B5B B5B H5B 122.7 2_556 . ?

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 170.43(12) . . . . ?
Zn1 O2 C7 O1 13.2(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.09(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.3(3) . . . . ?
Zn1 O3 C11 C12 170.03(12) . . . . ?
Zn1 O4 C11 O3 13.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.81(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.85(16) . . . . ?
Zn1 N1 C5 C6 179.49(15) . . . . ?
O1 C7 C8 C9 -10.9(3) . . . . ?
O1 C7 C8 C10 168.98(18) . . . 5_667 ?
O2 C7 C8 C9 168.44(18) . . . . ?
O2 C7 C8 C10 -11.7(3) . . . 5_667 ?
O3 C11 C12 C13 -175.57(18) . . . . ?
O3 C11 C12 C14 4.5(3) . . . 5_676 ?
O4 C11 C12 C13 3.8(3) . . . . ?
O4 C11 C12 C14 -176.19(19) . . . 5_676 ?
N1 C5 C6 C2 0.4(3) . . . . ?
C1 C2 C3 C4 179.40(19) . . . . ?
C1 C2 C6 C5 -179.71(18) . . . . ?
C1 B1A B2A B3A -33.46(18) . . . . ?
C1 B1A B2A B4A -96.9(3) . . . 2_556 ?
C1 B1A B2A B5A -134.6(2) . . . 2_556 ?
C1 B1A B5A B1A 134.35(17) . . . 2_556 ?
C1 B1A B5A B2A 97.1(3) . . . 2_556 ?
C1 B1A B5A B4A 33.66(16) . . . . ?
C1 B1B B2B B3B -98.5(19) . . . 2_556 ?
C1 B1B B2B B3B -34.8(9) . . . . ?
C1 B1B B2B B4B -138.3(14) . . . 2_556 ?
C1 B1B B5B B1B 100.1(17) . . . 2_556 ?
C1 B1B B5B B4B 34.6(10) . . . . ?
C1 B1B B5B B5B 134.8(9) . . . 2_556 ?
C1 B2A B3A B3A -97.5(4) . . . 2_556 ?
C1 B2A B3A B4A -34.41(17) . . . . ?
C1 B2A B3A B4A -134.9(2) . . . 2_556 ?
C1 B2B B3B B2B -95.8(17) . . . 2_556 ?
C1 B2B B3B B3B -133.6(10) . . . 2_556 ?
C1 B2B B3B B4B -32.3(10) . . . . ?
C1 B3A B4A B2A -96.7(3) . . . 2_556 ?
C1 B3A B4A B3A -134.61(18) . . . 2_556 ?
C1 B3A B4A B5A -33.40(16) . . . . ?
C1 B3B B4B B1B -94.6(15) . . . 2_556 ?
C1 B3B B4B B2B -134.9(12) . . . 2_556 ?
C1 B3B B4B B5B -35.2(9) . . . . ?
C1 B4A B5A B1A -33.64(16) . . . . ?
C1 B4A B5A B1A -96.5(3) . . . 2_556 ?
C1 B4A B5A B2A -134.2(2) . . . 2_556 ?
C1 B4B B5B B1B -135.7(12) . . . 2_556 ?
C1 B4B B5B B1B -37.0(11) . . . . ?
C1 B4B B5B B5B -99.9(19) . . . 2_556 ?
C2 C1 B1A B1A 150.0(3) . . . 2_556 ?
C2 C1 B1A B2A -107.8(2) . . . . ?
C2 C1 B1A B5A -147.2(2) . . . 2_556 ?
C2 C1 B1A B5A 110.0(2) . . . . ?
C2 C1 B1B B2B -110.2(9) . . . . ?
C2 C1 B1B B4B -146.3(10) . . . 2_556 ?
C2 C1 B1B B5B 149.1(12) . . . 2_556 ?
C2 C1 B1B B5B 107.4(9) . . . . ?
C2 C1 B2A B1A 109.02(18) . . . . ?
C2 C1 B2A B3A -109.04(19) . . . . ?
C2 C1 B2A B4A -148.4(2) . . . 2_556 ?
C2 C1 B2A B5A 148.9(2) . . . 2_556 ?
C2 C1 B2B B1B 112.7(8) . . . . ?
C2 C1 B2B B3B -147.1(12) . . . 2_556 ?
C2 C1 B2B B3B -106.1(9) . . . . ?
C2 C1 B2B B4B 148.7(10) . . . 2_556 ?
C2 C1 B3A B2A 108.3(2) . . . . ?
C2 C1 B3A B3A -150.2(3) . . . 2_556 ?
C2 C1 B3A B4A -110.6(2) . . . . ?
C2 C1 B3A B4A 147.3(2) . . . 2_556 ?
C2 C1 B3B B2B -148.7(12) . . . 2_556 ?
C2 C1 B3B B2B 109.0(9) . . . . ?
C2 C1 B3B B3B 150.1(15) . . . 2_556 ?
C2 C1 B3B B4B -109.5(8) . . . . ?
C2 C1 B4A B2A -149.3(2) . . . 2_556 ?
C2 C1 B4A B3A 147.7(2) . . . 2_556 ?
C2 C1 B4A B3A 108.1(2) . . . . ?
C2 C1 B4A B5A -109.4(2) . . . . ?
C2 C1 B4B B1B -147.8(10) . . . 2_556 ?
C2 C1 B4B B2B 147.4(10) . . . 2_556 ?
C2 C1 B4B B3B 109.0(8) . . . . ?
C2 C1 B4B B5B -111.3(7) . . . . ?
C2 C1 B5A B1A -147.7(2) . . . 2_556 ?
C2 C1 B5A B1A -108.20(19) . . . . ?
C2 C1 B5A B2A 149.7(2) . . . 2_556 ?
C2 C1 B5A B4A 109.7(2) . . . . ?
C2 C1 B5B B1B -110.4(8) . . . . ?
C2 C1 B5B B1B 149.4(11) . . . 2_556 ?
C2 C1 B5B B4B 109.4(9) . . . . ?
C2 C1 B5B B5B -150.3(14) . . . 2_556 ?
C2 C3 C4 N1 0.3(3) . . . . ?
C3 C2 C6 C5 -0.8(3) . . . . ?
C4 N1 C5 C6 0.4(3) . . . . ?
C5 N1 C4 C3 -0.8(3) . . . . ?
C6 C2 C3 C4 0.5(3) . . . . ?
C7 C8 C9 C10 -179.90(19) . . . . ?
C8 C9 C10 C8 -0.2(3) . . . 5_667 ?
C10 C8 C9 C10 0.2(3) 5_667 . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C12 0.9(4) . . . 5_676 ?
C14 C12 C13 C14 -0.9(4) 5_676 . . . ?
C16A N2A C15A O5 178.6(12) . . . . ?
C16B N2B C15B O5 177.6(16) . . . . ?
C17A N2A C15A O5 -1.3(18) . . . . ?
C17B N2B C15B O5 -3(2) . . . . ?
B1A C1 C2 C3 21.4(3) . . . . ?
B1A C1 C2 C6 -159.8(3) . . . . ?
B1A C1 B2A B3A 141.9(2) . . . . ?
B1A C1 B2A B4A 102.6(2) . . . 2_556 ?
B1A C1 B2A B5A 39.9(2) . . . 2_556 ?
B1A C1 B3A B2A -36.8(3) . . . . ?
B1A C1 B3A B3A 64.8(5) . . . 2_556 ?
B1A C1 B3A B4A 2.3(4) . . . 2_556 ?
B1A C1 B3A B4A 104.4(3) . . . . ?
B1A C1 B4A B2A -3.8(3) . . . 2_556 ?
B1A C1 B4A B3A -106.5(3) . . . . ?
B1A C1 B4A B3A -66.8(4) . . . 2_556 ?
B1A C1 B4A B5A 36.1(2) . . . . ?
B1A C1 B5A B1A -39.5(2) . . . 2_556 ?
B1A C1 B5A B2A -102.1(3) . . . 2_556 ?
B1A C1 B5A B4A -142.1(2) . . . . ?
B1A B1A B2A C1 97.2(4) 2_556 . . . ?
B1A B1A B2A B3A 63.8(4) 2_556 . . . ?
B1A B1A B2A B4A 0.4(5) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.4(3) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.35(17) 2_556 . . . ?
B1A B1A B5A B2A -37.2(2) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.68(18) 2_556 . . . ?
B1A B2A B3A C1 33.86(18) . . . . ?
B1A B2A B3A B3A -63.6(4) . . . 2_556 ?
B1A B2A B3A B4A -101.1(2) . . . 2_556 ?
B1A B2A B3A B4A -0.5(3) . . . . ?
B1B C1 C2 C3 -12.9(11) . . . . ?
B1B C1 C2 C6 165.9(11) . . . . ?
B1B C1 B2B B3B 141.2(11) . . . . ?
B1B C1 B2B B3B 100.2(16) . . . 2_556 ?
B1B C1 B2B B4B 36.0(14) . . . 2_556 ?
B1B C1 B3B B2B 65(2) . . . 2_556 ?
B1B C1 B3B B2B -37.3(13) . . . . ?
B1B C1 B3B B3B 4(3) . . . 2_556 ?
B1B C1 B3B B4B 104.3(12) . . . . ?
B1B C1 B4B B1B -0.7(14) . . . 2_556 ?
B1B C1 B4B B2B -65.5(16) . . . 2_556 ?
B1B C1 B4B B3B -104.0(11) . . . . ?
B1B C1 B4B B5B 35.8(11) . . . . ?
B1B C1 B5B B1B -100.2(15) . . . 2_556 ?
B1B C1 B5B B4B -140.2(11) . . . . ?
B1B C1 B5B B5B -39.9(17) . . . 2_556 ?
B1B B2B B3B C1 33.2(8) . . . . ?
B1B B2B B3B B2B -62.6(19) . . . 2_556 ?
B1B B2B B3B B3B -100.4(11) . . . 2_556 ?
B1B B2B B3B B4B 0.9(15) . . . . ?
B1B B4B B5B C1 135.7(12) 2_556 . . . ?
B1B B4B B5B B1B 98.8(13) 2_556 . . . ?
B1B B4B B5B B5B 35.8(17) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.0(3) . . . . ?
B2A C1 C2 C6 128.8(2) . . . . ?
B2A C1 B1A B1A -102.2(3) . . . 2_556 ?
B2A C1 B1A B5A -142.2(2) . . . . ?
B2A C1 B1A B5A -39.4(3) . . . 2_556 ?
B2A C1 B3A B3A 101.5(3) . . . 2_556 ?
B2A C1 B3A B4A 39.0(3) . . . 2_556 ?
B2A C1 B3A B4A 141.2(2) . . . . ?
B2A C1 B4A B2A 64.8(3) . . . 2_556 ?
B2A C1 B4A B3A -37.8(2) . . . . ?
B2A C1 B4A B3A 1.8(3) . . . 2_556 ?
B2A C1 B4A B5A 104.7(2) . . . . ?
B2A C1 B5A B1A 36.3(2) . . . . ?
B2A C1 B5A B1A -3.2(3) . . . 2_556 ?
B2A C1 B5A B2A -65.9(3) . . . 2_556 ?
B2A C1 B5A B4A -105.9(2) . . . . ?
B2A B1A B5A C1 -33.31(16) . . . . ?
B2A B1A B5A B1A 101.0(2) . . . 2_556 ?
B2A B1A B5A B2A 63.8(3) . . . 2_556 ?
B2A B1A B5A B4A 0.4(2) . . . . ?
B2A B3A B4A C1 34.16(17) . . . . ?
B2A B3A B4A B2A -62.6(3) . . . 2_556 ?
B2A B3A B4A B3A -100.5(2) . . . 2_556 ?
B2A B3A B4A B5A 0.8(2) . . . . ?
B2A B4A B5A C1 134.2(2) 2_556 . . . ?
B2A B4A B5A B1A 100.6(2) 2_556 . . . ?
B2A B4A B5A B1A 37.7(3) 2_556 . . 2_556 ?
B2B C1 C2 C3 -88.8(11) . . . . ?
B2B C1 C2 C6 90.0(11) . . . . ?
B2B C1 B1B B4B -36.1(15) . . . 2_556 ?
B2B C1 B1B B5B -100.7(17) . . . 2_556 ?
B2B C1 B1B B5B -142.4(12) . . . . ?
B2B C1 B3B B2B 102.4(16) . . . 2_556 ?
B2B C1 B3B B3B 41.2(19) . . . 2_556 ?
B2B C1 B3B B4B 141.6(11) . . . . ?
B2B C1 B4B B1B 68.9(15) . . . 2_556 ?
B2B C1 B4B B2B 4.1(13) . . . 2_556 ?
B2B C1 B4B B3B -34.4(11) . . . . ?
B2B C1 B4B B5B 105.4(11) . . . . ?
B2B C1 B5B B1B 36.4(14) . . . . ?
B2B C1 B5B B1B -64(2) . . . 2_556 ?
B2B C1 B5B B4B -103.9(13) . . . . ?
B2B C1 B5B B5B -4(3) . . . 2_556 ?
B2B B1B B5B C1 -33.5(9) . . . . ?
B2B B1B B5B B1B 66.6(18) . . . 2_556 ?
B2B B1B B5B B4B 1.1(15) . . . . ?
B2B B1B B5B B5B 101.3(10) . . . 2_556 ?
B2B B3B B4B C1 134.9(12) 2_556 . . . ?
B2B B3B B4B C1 34.9(10) . . . . ?
B2B B3B B4B B1B -59.7(19) . . . 2_556 ?
B2B B3B B4B B1B 40.4(16) 2_556 . . 2_556 ?
B2B B3B B4B B2B -100.0(14) . . . 2_556 ?
B2B B3B B4B B5B 99.7(14) 2_556 . . . ?
B2B B3B B4B B5B -0.3(16) . . . . ?
B2B B4B B5B C1 97.5(16) 2_556 . . . ?
B2B B4B B5B B1B 60.5(19) 2_556 . . . ?
B2B B4B B5B B1B -38.2(15) 2_556 . . 2_556 ?
B2B B4B B5B B5B -2(3) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.3(3) . . . . ?
B3A C1 C2 C6 56.5(3) . . . . ?
B3A C1 B1A B1A -65.1(5) . . . 2_556 ?
B3A C1 B1A B2A 37.1(3) . . . . ?
B3A C1 B1A B5A -2.2(4) . . . 2_556 ?
B3A C1 B1A B5A -105.1(3) . . . . ?
B3A C1 B2A B1A -141.9(2) . . . . ?
B3A C1 B2A B4A -39.4(2) . . . 2_556 ?
B3A C1 B2A B5A -102.0(3) . . . 2_556 ?
B3A C1 B4A B2A 102.6(3) . . . 2_556 ?
B3A C1 B4A B3A 39.6(2) . . . 2_556 ?
B3A C1 B4A B5A 142.5(2) . . . . ?
B3A C1 B5A B1A 66.4(4) . . . 2_556 ?
B3A C1 B5A B1A 105.9(3) . . . . ?
B3A C1 B5A B2A 3.8(3) . . . 2_556 ?
B3A C1 B5A B4A -36.2(2) . . . . ?
B3A B3A B4A C1 134.61(18) 2_556 . . . ?
B3A B3A B4A B2A 37.9(2) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.22(19) 2_556 . . . ?
B3A B4A B5A C1 32.95(16) . . . . ?
B3A B4A B5A C1 96.5(3) 2_556 . . . ?
B3A B4A B5A B1A 0.1(4) 2_556 . . 2_556 ?
B3A B4A B5A B1A 62.9(3) 2_556 . . . ?
B3A B4A B5A B1A -0.7(2) . . . . ?
B3A B4A B5A B1A -63.5(3) . . . 2_556 ?
B3A B4A B5A B2A -101.3(2) . . . 2_556 ?
B3A B4A B5A B2A -37.7(3) 2_556 . . 2_556 ?
B3B C1 C2 C3 -155.6(12) . . . . ?
B3B C1 C2 C6 23.2(12) . . . . ?
B3B C1 B1B B2B 34.7(12) . . . . ?
B3B C1 B1B B4B -1.4(18) . . . 2_556 ?
B3B C1 B1B B5B -107.7(15) . . . . ?
B3B C1 B1B B5B -66(2) . . . 2_556 ?
B3B C1 B2B B1B -141.2(11) . . . . ?
B3B C1 B2B B3B -41.0(13) . . . 2_556 ?
B3B C1 B2B B4B -105.2(16) . . . 2_556 ?
B3B C1 B4B B1B 103.3(14) . . . 2_556 ?
B3B C1 B4B B2B 38.4(12) . . . 2_556 ?
B3B C1 B4B B5B 139.7(11) . . . . ?
B3B C1 B5B B1B 100.2(15) . . . . ?
B3B C1 B5B B1B 0(2) . . . 2_556 ?
B3B C1 B5B B4B -40.0(15) . . . . ?
B3B C1 B5B B5B 60(3) . . . 2_556 ?
B3B B2B B3B C1 133.6(10) 2_556 . . . ?
B3B B2B B3B B2B 38(2) 2_556 . . 2_556 ?
B3B B2B B3B B4B 101.3(12) 2_556 . . . ?
B3B B3B B4B C1 99(2) 2_556 . . . ?
B3B B3B B4B B1B 4(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.3(18) 2_556 . . 2_556 ?
B3B B3B B4B B5B 63(2) 2_556 . . . ?
B3B B4B B5B C1 36.4(9) . . . . ?
B3B B4B B5B B1B -0.5(17) . . . . ?
B3B B4B B5B B1B -99.3(13) . . . 2_556 ?
B3B B4B B5B B5B -63(2) . . . 2_556 ?
B4A C1 C2 C3 165.1(3) . . . . ?
B4A C1 C2 C6 -16.1(3) . . . . ?
B4A C1 B1A B1A 4.1(4) . . . 2_556 ?
B4A C1 B1A B2A 106.2(2) . . . . ?
B4A C1 B1A B5A -36.0(2) . . . . ?
B4A C1 B1A B5A 66.9(4) . . . 2_556 ?
B4A C1 B2A B1A -104.3(2) . . . . ?
B4A C1 B2A B3A 37.6(2) . . . . ?
B4A C1 B2A B4A -1.7(3) . . . 2_556 ?
B4A C1 B2A B5A -64.4(3) . . . 2_556 ?
B4A C1 B3A B2A -141.2(2) . . . . ?
B4A C1 B3A B3A -39.6(3) . . . 2_556 ?
B4A C1 B3A B4A -102.1(3) . . . 2_556 ?
B4A C1 B5A B1A 142.1(2) . . . . ?
B4A C1 B5A B1A 102.6(3) . . . 2_556 ?
B4A C1 B5A B2A 40.0(3) . . . 2_556 ?
B4A B2A B3A C1 134.9(2) 2_556 . . . ?
B4A B2A B3A B3A 37.5(3) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.5(2) 2_556 . . . ?
B4A B3A B4A C1 96.8(3) 2_556 . . . ?
B4A B3A B4A B2A 0.1(5) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.8(4) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.4(3) 2_556 . . . ?
B4B C1 C2 C3 130.9(10) . . . . ?
B4B C1 C2 C6 -50.3(10) . . . . ?
B4B C1 B1B B2B 103.9(11) . . . . ?
B4B C1 B1B B4B 67.8(15) . . . 2_556 ?
B4B C1 B1B B5B -38.5(12) . . . . ?
B4B C1 B1B B5B 3.2(18) . . . 2_556 ?
B4B C1 B2B B1B -104.5(10) . . . . ?
B4B C1 B2B B3B 36.7(12) . . . . ?
B4B C1 B2B B3B -4.3(18) . . . 2_556 ?
B4B C1 B2B B4B -68.5(15) . . . 2_556 ?
B4B C1 B3B B2B -39.2(15) . . . 2_556 ?
B4B C1 B3B B2B -141.6(11) . . . . ?
B4B C1 B3B B3B -100(2) . . . 2_556 ?
B4B C1 B5B B1B 40.0(15) . . . 2_556 ?
B4B C1 B5B B1B 140.2(11) . . . . ?
B4B C1 B5B B5B 100(2) . . . 2_556 ?
B4B B1B B2B C1 138.3(14) 2_556 . . . ?
B4B B1B B2B B3B 39.8(15) 2_556 . . 2_556 ?
B4B B1B B2B B3B 103.5(15) 2_556 . . . ?
B4B B1B B5B C1 -96.1(16) 2_556 . . . ?
B4B B1B B5B B1B 4(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -61(2) 2_556 . . . ?
B4B B1B B5B B5B 38.7(14) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.6(15) 2_556 . . . ?
B4B B2B B3B B2B 0(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -38.0(14) 2_556 . . 2_556 ?
B4B B2B B3B B4B 63.3(19) 2_556 . . . ?
B5A C1 C2 C3 93.1(3) . . . . ?
B5A C1 C2 C6 -88.1(3) . . . . ?
B5A C1 B1A B1A 40.0(3) . . . 2_556 ?
B5A C1 B1A B2A 142.2(2) . . . . ?
B5A C1 B1A B5A 102.8(3) . . . 2_556 ?
B5A C1 B2A B1A -36.1(2) . . . . ?
B5A C1 B2A B3A 105.8(2) . . . . ?
B5A C1 B2A B4A 66.4(3) . . . 2_556 ?
B5A C1 B2A B5A 3.8(3) . . . 2_556 ?
B5A C1 B3A B2A -105.4(2) . . . . ?
B5A C1 B3A B3A -3.8(4) . . . 2_556 ?
B5A C1 B3A B4A -66.3(4) . . . 2_556 ?
B5A C1 B3A B4A 35.8(2) . . . . ?
B5A C1 B4A B2A -39.9(2) . . . 2_556 ?
B5A C1 B4A B3A -102.9(3) . . . 2_556 ?
B5A C1 B4A B3A -142.5(2) . . . . ?
B5A B1A B2A C1 134.6(2) 2_556 . . . ?
B5A B1A B2A C1 33.58(16) . . . . ?
B5A B1A B2A B3A 101.1(2) 2_556 . . . ?
B5A B1A B2A B3A 0.1(3) . . . . ?
B5A B1A B2A B4A 37.7(3) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.3(3) . . . 2_556 ?
B5A B1A B2A B5A -101.0(2) . . . 2_556 ?
B5A B1A B5A C1 -96.3(3) 2_556 . . . ?
B5A B1A B5A B1A 38.0(3) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.8(5) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.6(3) 2_556 . . . ?
B5A B2A B3A C1 97.5(3) 2_556 . . . ?
B5A B2A B3A B3A 0.0(5) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(3) 2_556 . . . ?
B5A B2A B3A B4A -37.5(3) 2_556 . . 2_556 ?
B5B C1 C2 C3 55.6(12) . . . . ?
B5B C1 C2 C6 -125.6(12) . . . . ?
B5B C1 B1B B2B 142.4(12) . . . . ?
B5B C1 B1B B4B 106.3(15) . . . 2_556 ?
B5B C1 B1B B5B 41.7(13) . . . 2_556 ?
B5B C1 B2B B1B -34.0(12) . . . . ?
B5B C1 B2B B3B 66(2) . . . 2_556 ?
B5B C1 B2B B3B 107.2(14) . . . . ?
B5B C1 B2B B4B 2(2) . . . 2_556 ?
B5B C1 B3B B2B 1(2) . . . 2_556 ?
B5B C1 B3B B2B -101.1(15) . . . . ?
B5B C1 B3B B3B -60(3) . . . 2_556 ?
B5B C1 B3B B4B 40.5(14) . . . . ?
B5B C1 B4B B1B -36.5(11) . . . 2_556 ?
B5B C1 B4B B2B -101.3(13) . . . 2_556 ?
B5B C1 B4B B3B -139.7(11) . . . . ?
B5B B1B B2B C1 100.5(17) 2_556 . . . ?
B5B B1B B2B C1 33.5(10) . . . . ?
B5B B1B B2B B3B -65.0(19) . . . 2_556 ?
B5B B1B B2B B3B 2(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 65.7(18) 2_556 . . . ?
B5B B1B B2B B3B -1.3(15) . . . . ?
B5B B1B B2B B4B -37.8(15) 2_556 . . 2_556 ?
B5B B1B B2B B4B -104.8(14) . . . 2_556 ?
B5B B1B B5B C1 -134.8(9) 2_556 . . . ?
B5B B1B B5B B1B -35(2) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.2(13) 2_556 . . . ?

_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 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_16_300_00
_database_code_depnum_ccdc_archive 'CCDC 2449402'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4  Zn'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7581(4)
_cell_length_b                   13.3559(4)
_cell_length_c                   17.2080(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.085(2)
_cell_angle_gamma                90
_cell_volume                     4308.29(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    300.02(10)
_cell_measurement_theta_max      71.8790
_cell_measurement_theta_min      4.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61484
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_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            20101
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.407
_diffrn_reflns_theta_min         4.064
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_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      -0.0182309000
_diffrn_orient_matrix_UB_12      -0.0844067000
_diffrn_orient_matrix_UB_13      -0.0583891000
_diffrn_orient_matrix_UB_21      0.0026169000
_diffrn_orient_matrix_UB_22      -0.0767383000
_diffrn_orient_matrix_UB_23      0.0669383000
_diffrn_orient_matrix_UB_31      -0.0800914000
_diffrn_orient_matrix_UB_32      0.0164813000
_diffrn_orient_matrix_UB_33      0.0121468000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3188
_reflns_number_total             4173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.042
_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)+(0.0682P)²+1.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42166(2) 0.74969(2) 0.74676(2) 0.02720(12) Uani 1 1 d . . . . .
O1 O 0.44432(7) 0.64977(11) 0.83260(8) 0.0503(4) Uani 1 1 d . . . . .
O2 O 0.56340(7) 0.64195(11) 0.83471(8) 0.0472(3) Uani 1 1 d . . . . .
O3 O 0.44118(7) 0.85102(11) 0.66268(8) 0.0475(3) Uani 1 1 d . . . . .
O4 O 0.56035(7) 0.85711(11) 0.67062(8) 0.0494(4) Uani 1 1 d . . . . .
O5 O 0.24958(11) 1.00648(17) 0.41954(13) 0.0844(6) Uani 1 1 d . . . . .
N1 N 0.31219(9) 0.74921(10) 0.74621(10) 0.0340(4) Uani 1 1 d . . . . .
N2A N 0.2455(9) 0.9829(6) 0.5488(5) 0.079(2) Uani 0.555(6) 1 d D . P A 1
N2B N 0.2504(11) 1.0232(9) 0.5488(6) 0.087(3) Uani 0.445(6) 1 d D . P A 2
C1 C 0.08289(9) 0.75014(12) 0.74772(12) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.16337(11) 0.74993(12) 0.74678(13) 0.0369(4) Uani 1 1 d . . . . .
C3 C 0.20372(8) 0.81842(15) 0.78973(12) 0.0462(5) Uani 1 1 d . . . . .
H3 H 0.181353 0.866230 0.819672 0.055 Uiso 1 1 calc R U . . .
C4 C 0.27704(8) 0.81566(15) 0.78807(11) 0.0437(4) Uani 1 1 d . . . . .
H4 H 0.303172 0.862232 0.817460 0.052 Uiso 1 1 calc R U . . .
C5 C 0.27395(8) 0.68294(15) 0.70489(11) 0.0442(5) Uani 1 1 d . . . . .
H5 H 0.297915 0.636144 0.675507 0.053 Uiso 1 1 calc R U . . .
C6 C 0.20033(8) 0.68029(15) 0.70353(12) 0.0460(5) Uani 1 1 d . . . . .
H6 H 0.175655 0.632396 0.673968 0.055 Uiso 1 1 calc R U . . .
C7 C 0.50333(9) 0.62134(14) 0.86112(10) 0.0374(4) Uani 1 1 d . . . . .
C8 C 0.50198(9) 0.55842(14) 0.93292(10) 0.0355(4) Uani 1 1 d . . . . .
C9 C 0.43922(10) 0.54722(17) 0.97240(12) 0.0491(5) Uani 1 1 d . . . . .
H9 H 0.397884 0.578963 0.953841 0.059 Uiso 1 1 calc R U . . .
C10 C 0.43746(10) 0.48958(16) 1.03883(11) 0.0467(5) Uani 1 1 d . . . . .
H10 H 0.395049 0.483082 1.064737 0.056 Uiso 1 1 calc R U . . .
C11 C 0.50085(9) 0.87860(13) 0.63926(10) 0.0372(4) Uani 1 1 d . . . . .
C12 C 0.50047(9) 0.94181(14) 0.56733(10) 0.0358(4) Uani 1 1 d . . . . .
C13 C 0.56374(10) 0.97034(18) 0.53490(12) 0.0527(6) Uani 1 1 d . . . . .
H13 H 0.607042 0.950913 0.558258 0.063 Uiso 1 1 calc R U . . .
C14 C 0.56293(10) 1.02750(18) 0.46803(12) 0.0524(6) Uani 1 1 d . . . . .
H14 H 0.605834 1.045581 0.446505 0.063 Uiso 1 1 calc R U . . .
C15A C 0.2507(3) 1.0361(7) 0.4872(4) 0.0695(16) Uani 0.555(6) 1 d D . P A 1
H15A H 0.255891 1.104767 0.494509 0.083 Uiso 0.555(6) 1 calc R U P A 1
C15B C 0.2466(3) 0.9740(8) 0.4849(4) 0.0654(18) Uani 0.445(6) 1 d D . P A 2
H15B H 0.241033 0.905033 0.489346 0.079 Uiso 0.445(6) 1 calc R U P A 2
C16A C 0.2537(8) 1.0213(15) 0.6280(6) 0.145(6) Uani 0.555(6) 1 d D . P A 1
H16A H 0.212771 1.002914 0.656763 0.217 Uiso 0.555(6) 1 calc R U P A 1
H16B H 0.257803 1.092875 0.626647 0.217 Uiso 0.555(6) 1 calc R U P A 1
H16C H 0.295840 0.993237 0.652692 0.217 Uiso 0.555(6) 1 calc R U P A 1
C16B C 0.2362(10) 0.9823(18) 0.6258(8) 0.144(7) Uani 0.445(6) 1 d D . P A 2
H16D H 0.274743 0.999486 0.661588 0.216 Uiso 0.445(6) 1 calc R U P A 2
H16E H 0.232047 0.910805 0.622494 0.216 Uiso 0.445(6) 1 calc R U P A 2
H16F H 0.192517 1.009942 0.643829 0.216 Uiso 0.445(6) 1 calc R U P A 2
C17A C 0.2375(3) 0.8755(5) 0.5420(5) 0.122(3) Uani 0.555(6) 1 d D . P A 1
H17A H 0.266291 0.843240 0.581924 0.183 Uiso 0.555(6) 1 calc R U P A 1
H17B H 0.252510 0.854149 0.491922 0.183 Uiso 0.555(6) 1 calc R U P A 1
H17C H 0.188364 0.857790 0.547761 0.183 Uiso 0.555(6) 1 calc R U P A 1
C17B C 0.2594(4) 1.1299(7) 0.5462(6) 0.122(3) Uani 0.445(6) 1 d D . P A 2
H17D H 0.258138 1.151793 0.492988 0.184 Uiso 0.445(6) 1 calc R U P A 2
H17E H 0.304502 1.147613 0.570576 0.184 Uiso 0.445(6) 1 calc R U P A 2
H17F H 0.221656 1.161742 0.573152 0.184 Uiso 0.445(6) 1 calc R U P A 2
B1A B 0.04121(16) 0.8583(3) 0.7755(4) 0.0506(12) Uani 0.809(10) 1 d . . P B 3
H1A H 0.068822 0.928276 0.791902 0.061 Uiso 0.809(10) 1 calc R U P B 3
B1B B 0.0401(8) 0.8174(16) 0.8164(12) 0.050(4) Uani 0.191(10) 1 d . . P B 4
H1B H 0.067566 0.862934 0.861624 0.060 Uiso 0.191(10) 1 calc R U P B 4
B2A B 0.04531(16) 0.7513(4) 0.8360(2) 0.0512(13) Uani 0.809(10) 1 d . . P B 3
H2A H 0.075661 0.751989 0.891946 0.061 Uiso 0.809(10) 1 calc R U P B 3
B2B B 0.0399(8) 0.6781(16) 0.8167(12) 0.051(4) Uani 0.191(10) 1 d . . P B 4
H2B H 0.067559 0.632226 0.861499 0.062 Uiso 0.191(10) 1 calc R U P B 4
B3A B 0.04182(17) 0.6431(3) 0.7754(4) 0.0516(12) Uani 0.809(10) 1 d . . P B 3
H3A H 0.069881 0.573458 0.791553 0.062 Uiso 0.809(10) 1 calc R U P B 3
B3B B 0.0387(7) 0.6417(14) 0.7244(16) 0.054(5) Uani 0.191(10) 1 d . . P B 4
H3B H 0.065754 0.572322 0.707713 0.065 Uiso 0.191(10) 1 calc R U P B 4
B4A B 0.03488(18) 0.6844(4) 0.6777(3) 0.0526(12) Uani 0.809(10) 1 d . . P B 3
H4A H 0.058301 0.641427 0.630441 0.063 Uiso 0.809(10) 1 calc R U P B 3
B4B B 0.0380(7) 0.7463(18) 0.6644(10) 0.054(5) Uani 0.191(10) 1 d . . P B 4
H4B H 0.062274 0.744674 0.607172 0.065 Uiso 0.191(10) 1 calc R U P B 4
B5A B 0.03559(16) 0.8169(4) 0.6776(3) 0.0519(11) Uani 0.809(10) 1 d . . P B 3
H5A H 0.059807 0.859444 0.630568 0.062 Uiso 0.809(10) 1 calc R U P B 3
B5B B 0.0384(7) 0.8539(13) 0.7250(17) 0.053(5) Uani 0.191(10) 1 d . . P B 4
H5B H 0.065142 0.923588 0.708424 0.063 Uiso 0.191(10) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9369(4) 2_656 ?
Zn1 O1 2.0244(13) . ?
Zn1 O2 2.0354(13) 2_656 ?
Zn1 O3 2.0242(13) . ?
Zn1 O4 2.0392(13) 2_656 ?
Zn1 N1 2.0533(17) . ?
O1 C7 1.253(2) . ?
O2 C7 1.261(2) . ?
O3 C11 1.258(2) . ?
O4 C11 1.255(2) . ?
O5 C15A 1.229(8) . ?
O5 C15B 1.209(9) . ?
N1 C4 1.333(2) . ?
N1 C5 1.329(2) . ?
N2A C15A 1.283(9) . ?
N2A C16A 1.459(11) . ?
N2A C17A 1.446(9) . ?
N2B C15B 1.281(11) . ?
N2B C16B 1.466(12) . ?
N2B C17B 1.437(11) . ?
C1 C2 1.510(3) . ?
C1 B1A 1.719(4) . ?
C1 B1B 1.708(14) . ?
C1 B2A 1.698(4) . ?
C1 B2B 1.747(15) . ?
C1 B3A 1.700(4) . ?
C1 B3B 1.710(15) . ?
C1 B4A 1.719(4) . ?
C1 B4B 1.637(17) . ?
C1 B5A 1.721(4) . ?
C1 B5B 1.657(15) . ?
C2 C3 1.384(3) . ?
C2 C6 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.495(2) . ?
C8 C9 1.389(2) . ?
C8 C10 1.378(2) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.498(2) . ?
C12 C13 1.383(3) . ?
C12 C14 1.378(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 . ?
B1A B1A 1.751(8) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.768(6) . ?
B1A B5A 1.766(7) 2_556 ?
B1A B5A 1.774(6) . ?
B1B H1B 1.1000 . ?
B1B B2B 1.86(3) . ?
B1B B4B 1.79(3) 2_556 ?
B1B B5B 1.69(3) 2_556 ?
B1B B5B 1.65(3) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.782(6) . ?
B2A B4A 1.758(6) 2_556 ?
B2A B5A 1.760(6) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.66(3) . ?
B2B B3B 1.68(3) 2_556 ?
B2B B4B 1.76(3) 2_556 ?
B3A B3A 1.768(9) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.764(7) 2_556 ?
B3A B4A 1.770(6) . ?
B3B B3B 1.72(4) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.74(3) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.769(7) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.78(3) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.70(3) 2_556 ?
B5B H5B 1.1000 . ?

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 77.82(4) . 2_656 ?
O1 Zn1 O2 90.35(6) . 2_656 ?
O1 Zn1 O4 85.99(7) . 2_656 ?
O1 Zn1 N1 100.64(6) . . ?
O2 Zn1 Zn1 82.16(4) 2_656 2_656 ?
O2 Zn1 O4 162.57(6) 2_656 2_656 ?
O2 Zn1 N1 99.05(6) 2_656 . ?
O3 Zn1 Zn1 79.66(4) . 2_656 ?
O3 Zn1 O1 157.47(6) . . ?
O3 Zn1 O2 86.98(7) . 2_656 ?
O3 Zn1 O4 89.90(6) . 2_656 ?
O3 Zn1 N1 101.87(6) . . ?
O4 Zn1 Zn1 80.42(4) 2_656 2_656 ?
O4 Zn1 N1 98.37(6) 2_656 . ?
N1 Zn1 Zn1 178.07(5) . 2_656 ?
C7 O1 Zn1 130.13(12) . . ?
C7 O2 Zn1 123.36(12) . 2_656 ?
C11 O3 Zn1 127.64(12) . . ?
C11 O4 Zn1 125.64(12) . 2_656 ?
C4 N1 Zn1 120.66(12) . . ?
C5 N1 Zn1 121.65(12) . . ?
C5 N1 C4 117.69(16) . . ?
C15A N2A C16A 124.6(12) . . ?
C15A N2A C17A 119.6(9) . . ?
C17A N2A C16A 115.5(9) . . ?
C15B N2B C16B 125.4(14) . . ?
C15B N2B C17B 119.0(12) . . ?
C17B N2B C16B 115.1(12) . . ?
C2 C1 B1A 118.00(16) . . ?
C2 C1 B1B 120.2(5) . . ?
C2 C1 B2A 117.20(18) . . ?
C2 C1 B2B 119.5(5) . . ?
C2 C1 B3A 117.69(17) . . ?
C2 C1 B3B 118.2(5) . . ?
C2 C1 B4A 119.34(18) . . ?
C2 C1 B4B 118.2(5) . . ?
C2 C1 B5A 118.91(18) . . ?
C2 C1 B5B 119.6(5) . . ?
B1A C1 B5A 62.1(2) . . ?
B1B C1 B2B 65.2(11) . . ?
B1B C1 B3B 111.9(9) . . ?
B2A C1 B1A 62.3(2) . . ?
B2A C1 B3A 63.3(2) . . ?
B2A C1 B4A 114.1(2) . . ?
B2A C1 B5A 113.8(2) . . ?
B3A C1 B1A 114.4(3) . . ?
B3A C1 B4A 62.3(2) . . ?
B3A C1 B5A 113.9(2) . . ?
B3B C1 B2B 57.4(10) . . ?
B4A C1 B1A 113.1(2) . . ?
B4A C1 B5A 61.9(3) . . ?
B4B C1 B1B 112.6(8) . . ?
B4B C1 B2B 110.0(8) . . ?
B4B C1 B3B 62.4(10) . . ?
B4B C1 B5B 65.3(11) . . ?
B5B C1 B1B 58.5(10) . . ?
B5B C1 B2B 112.3(8) . . ?
B5B C1 B3B 114.7(11) . . ?
C3 C2 C1 121.37(16) . . ?
C3 C2 C6 116.99(18) . . ?
C6 C2 C1 121.63(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.90(18) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 122.90(18) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.10(18) . . ?
C6 C5 H5 118.4 . . ?
C2 C6 H6 120.3 . . ?
C5 C6 C2 119.41(18) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 125.52(16) . . ?
O1 C7 C8 116.92(15) . . ?
O2 C7 C8 117.56(15) . . ?
C9 C8 C7 120.32(16) . . ?
C10 C8 C7 120.98(15) 5_667 . ?
C10 C8 C9 118.70(17) 5_667 . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.79(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C10 C9 120.52(17) 5_667 . ?
C8 C10 H10 119.7 5_667 . ?
C9 C10 H10 119.7 . . ?
O3 C11 C12 116.88(15) . . ?
O4 C11 O3 125.63(16) . . ?
O4 C11 C12 117.49(15) . . ?
C13 C12 C11 120.68(16) . . ?
C14 C12 C11 120.70(15) 5_676 . ?
C14 C12 C13 118.62(17) 5_676 . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.33(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 121.03(17) 5_676 . ?
C12 C14 H14 119.5 5_676 . ?
C13 C14 H14 119.5 . . ?
O5 C15A N2A 127.2(10) . . ?
O5 C15A H15A 116.4 . . ?
N2A C15A H15A 116.4 . . ?
O5 C15B N2B 127.7(12) . . ?
O5 C15B H15B 116.2 . . ?
N2B C15B H15B 116.2 . . ?
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 B1A B1A 105.2(3) . 2_556 ?
C1 B1A H1A 124.8 . . ?
C1 B1A B2A 58.28(18) . . ?
C1 B1A B5A 104.5(3) . 2_556 ?
C1 B1A B5A 59.00(19) . . ?
B1A B1A H1A 121.8 2_556 . ?
B1A B1A B2A 108.3(2) 2_556 . ?
B1A B1A B5A 60.1(4) 2_556 . ?
B2A B1A H1A 121.7 . . ?
B2A B1A B5A 107.9(3) . . ?
B5A B1A H1A 122.2 2_556 . ?
B5A B1A H1A 121.3 . . ?
B5A B1A B2A 59.8(3) 2_556 . ?
B5A B1A B5A 108.4(3) 2_556 . ?
C1 B1B H1B 124.1 . . ?
C1 B1B B2B 58.4(8) . . ?
C1 B1B B4B 104.9(12) . 2_556 ?
B2B B1B H1B 123.5 . . ?
B4B B1B H1B 121.9 2_556 . ?
B4B B1B B2B 57.7(12) 2_556 . ?
B5B B1B C1 59.2(8) . . ?
B5B B1B C1 106.5(14) 2_556 . ?
B5B B1B H1B 121.2 2_556 . ?
B5B B1B H1B 120.3 . . ?
B5B B1B B2B 106.7(10) 2_556 . ?
B5B B1B B2B 107.3(11) . . ?
B5B B1B B5B 61.5(15) . 2_556 ?
C1 B2A B1A 59.41(18) . . ?
C1 B2A H2A 124.3 . . ?
C1 B2A B3A 58.40(18) . . ?
C1 B2A B4A 104.8(3) . 2_556 ?
C1 B2A B5A 105.6(3) . 2_556 ?
B1A B2A H2A 121.2 . . ?
B1A B2A B3A 108.1(3) . . ?
B3A B2A H2A 121.7 . . ?
B4A B2A B1A 108.2(2) 2_556 . ?
B4A B2A H2A 122.3 2_556 . ?
B4A B2A B3A 59.8(3) 2_556 . ?
B5A B2A B1A 60.1(3) 2_556 . ?
B5A B2A H2A 121.9 2_556 . ?
B5A B2A B3A 108.2(2) 2_556 . ?
C1 B2B B1B 56.4(7) . . ?
C1 B2B H2B 124.5 . . ?
C1 B2B B4B 104.3(12) . 2_556 ?
B1B B2B H2B 123.9 . . ?
B3B B2B C1 60.2(8) . . ?
B3B B2B C1 107.0(14) 2_556 . ?
B3B B2B B1B 106.8(11) 2_556 . ?
B3B B2B B1B 106.9(12) . . ?
B3B B2B H2B 119.9 . . ?
B3B B2B H2B 121.1 2_556 . ?
B4B B2B B1B 59.0(12) 2_556 . ?
B4B B2B H2B 122.0 2_556 . ?
C1 B3A B2A 58.34(18) . . ?
C1 B3A B3A 105.4(3) . 2_556 ?
C1 B3A H3A 124.4 . . ?
C1 B3A B4A 104.5(3) . 2_556 ?
C1 B3A B4A 59.36(19) . . ?
B2A B3A H3A 122.0 . . ?
B3A B3A B2A 107.6(2) 2_556 . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.8(4) 2_556 . ?
B4A B3A B2A 107.7(3) . . ?
B4A B3A B2A 59.4(3) 2_556 . ?
B4A B3A H3A 122.6 2_556 . ?
B4A B3A H3A 121.5 . . ?
B4A B3A B4A 107.7(3) 2_556 . ?
C1 B3B B3B 106.8(13) . 2_556 ?
C1 B3B H3B 123.4 . . ?
C1 B3B B4B 56.7(8) . . ?
B2B B3B C1 105.3(14) 2_556 . ?
B2B B3B C1 62.4(8) . . ?
B2B B3B H3B 120.3 . . ?
B2B B3B H3B 122.7 2_556 . ?
B2B B3B B4B 109.4(12) . . ?
B2B B3B B4B 62.1(15) 2_556 . ?
B3B B3B H3B 122.6 2_556 . ?
B3B B3B B4B 108.4(10) 2_556 . ?
B4B B3B H3B 121.1 . . ?
C1 B4A B2A 105.0(3) . 2_556 ?
C1 B4A B3A 58.30(19) . . ?
C1 B4A B3A 104.7(3) . 2_556 ?
C1 B4A H4A 124.9 . . ?
C1 B4A B5A 59.11(18) . . ?
B2A B4A B3A 108.6(2) 2_556 . ?
B2A B4A H4A 121.9 2_556 . ?
B2A B4A B5A 59.9(3) 2_556 . ?
B3A B4A B3A 60.0(4) 2_556 . ?
B3A B4A H4A 122.0 2_556 . ?
B3A B4A H4A 121.5 . . ?
B3A B4A B5A 108.6(3) 2_556 . ?
B5A B4A B3A 108.2(3) . . ?
B5A B4A H4A 121.2 . . ?
C1 B4B B1B 102.7(13) . 2_556 ?
C1 B4B B2B 104.9(13) . 2_556 ?
C1 B4B B3B 60.8(8) . . ?
C1 B4B H4B 124.6 . . ?
C1 B4B B5B 57.9(8) . . ?
B1B B4B H4B 123.0 2_556 . ?
B2B B4B H4B 121.9 2_556 . ?
B2B B4B B5B 107.2(10) 2_556 . ?
B3B B4B H4B 121.5 . . ?
B3B B4B B5B 107.6(13) . . ?
B5B B4B H4B 123.2 . . ?
C1 B5A B1A 58.90(18) . . ?
C1 B5A B1A 104.5(3) . 2_556 ?
C1 B5A B2A 104.8(3) . 2_556 ?
C1 B5A B4A 58.99(19) . . ?
C1 B5A H5A 124.6 . . ?
B1A B5A B1A 59.3(3) 2_556 . ?
B1A B5A B4A 107.8(3) 2_556 . ?
B1A B5A H5A 122.7 2_556 . ?
B1A B5A H5A 121.7 . . ?
B2A B5A B1A 107.6(2) 2_556 . ?
B2A B5A B4A 59.7(3) 2_556 . ?
B2A B5A H5A 122.4 2_556 . ?
B4A B5A B1A 108.1(3) . . ?
B4A B5A H5A 121.4 . . ?
C1 B5B B1B 106.4(14) . 2_556 ?
C1 B5B B4B 56.8(8) . . ?
C1 B5B B5B 108.0(13) . 2_556 ?
C1 B5B H5B 122.6 . . ?
B1B B5B C1 62.3(8) . . ?
B1B B5B B4B 108.7(11) . . ?
B1B B5B B4B 62.1(15) 2_556 . ?
B1B B5B B5B 60.4(17) . 2_556 ?
B1B B5B B5B 58.1(10) 2_556 2_556 ?
B1B B5B H5B 120.4 . . ?
B1B B5B H5B 122.3 2_556 . ?
B4B B5B H5B 121.6 . . ?
B5B B5B B4B 108.1(11) 2_556 . ?
B5B B5B H5B 122.2 2_556 . ?

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 -9.0(3) . . . . ?
Zn1 O1 C7 C8 170.46(12) . . . . ?
Zn1 O2 C7 O1 13.3(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.15(12) 2_656 . . . ?
Zn1 O3 C11 O4 -9.4(3) . . . . ?
Zn1 O3 C11 C12 170.06(12) . . . . ?
Zn1 O4 C11 O3 13.5(3) 2_656 . . . ?
Zn1 O4 C11 C12 -165.91(12) 2_656 . . . ?
Zn1 N1 C4 C3 -179.95(16) . . . . ?
Zn1 N1 C5 C6 179.70(16) . . . . ?
O1 C7 C8 C9 -10.5(3) . . . . ?
O1 C7 C8 C10 169.40(19) . . . 5_667 ?
O2 C7 C8 C9 168.98(19) . . . . ?
O2 C7 C8 C10 -11.1(3) . . . 5_667 ?
O3 C11 C12 C13 -176.07(19) . . . . ?
O3 C11 C12 C14 3.7(3) . . . 5_676 ?
O4 C11 C12 C13 3.4(3) . . . . ?
O4 C11 C12 C14 -176.8(2) . . . 5_676 ?
N1 C5 C6 C2 0.3(3) . . . . ?
C1 C2 C3 C4 179.48(19) . . . . ?
C1 C2 C6 C5 -179.70(19) . . . . ?
C1 B1A B2A B3A -33.55(19) . . . . ?
C1 B1A B2A B4A -96.8(3) . . . 2_556 ?
C1 B1A B2A B5A -134.6(2) . . . 2_556 ?
C1 B1A B5A B1A 134.28(19) . . . 2_556 ?
C1 B1A B5A B2A 97.0(3) . . . 2_556 ?
C1 B1A B5A B4A 33.87(19) . . . . ?
C1 B1B B2B B3B -34.3(8) . . . . ?
C1 B1B B2B B3B -99.6(17) . . . 2_556 ?
C1 B1B B2B B4B -138.1(12) . . . 2_556 ?
C1 B1B B5B B1B 99.6(16) . . . 2_556 ?
C1 B1B B5B B4B 33.8(8) . . . . ?
C1 B1B B5B B5B 134.4(8) . . . 2_556 ?
C1 B2A B3A B3A -97.5(4) . . . 2_556 ?
C1 B2A B3A B4A -34.41(19) . . . . ?
C1 B2A B3A B4A -135.0(2) . . . 2_556 ?
C1 B2B B3B B2B -98.6(16) . . . 2_556 ?
C1 B2B B3B B3B -133.3(8) . . . 2_556 ?
C1 B2B B3B B4B -32.8(9) . . . . ?
C1 B3A B4A B2A -96.5(3) . . . 2_556 ?
C1 B3A B4A B3A -134.5(2) . . . 2_556 ?
C1 B3A B4A B5A -33.01(19) . . . . ?
C1 B3B B4B B1B -94.9(14) . . . 2_556 ?
C1 B3B B4B B2B -134.9(11) . . . 2_556 ?
C1 B3B B4B B5B -35.4(8) . . . . ?
C1 B4A B5A B1A -33.83(19) . . . . ?
C1 B4A B5A B1A -96.5(4) . . . 2_556 ?
C1 B4A B5A B2A -134.1(3) . . . 2_556 ?
C1 B4B B5B B1B -136.7(11) . . . 2_556 ?
C1 B4B B5B B1B -36.1(9) . . . . ?
C1 B4B B5B B5B -100(2) . . . 2_556 ?
C2 C1 B1A B1A 149.8(3) . . . 2_556 ?
C2 C1 B1A B2A -107.8(2) . . . . ?
C2 C1 B1A B5A -147.3(3) . . . 2_556 ?
C2 C1 B1A B5A 109.8(2) . . . . ?
C2 C1 B1B B2B -111.0(8) . . . . ?
C2 C1 B1B B4B -146.7(9) . . . 2_556 ?
C2 C1 B1B B5B 108.3(8) . . . . ?
C2 C1 B1B B5B 149.2(10) . . . 2_556 ?
C2 C1 B2A B1A 109.0(2) . . . . ?
C2 C1 B2A B3A -109.0(2) . . . . ?
C2 C1 B2A B4A -148.3(2) . . . 2_556 ?
C2 C1 B2A B5A 148.9(2) . . . 2_556 ?
C2 C1 B2B B1B 112.0(7) . . . . ?
C2 C1 B2B B3B -148.8(11) . . . 2_556 ?
C2 C1 B2B B3B -106.4(8) . . . . ?
C2 C1 B2B B4B 148.3(9) . . . 2_556 ?
C2 C1 B3A B2A 108.3(2) . . . . ?
C2 C1 B3A B3A -150.2(3) . . . 2_556 ?
C2 C1 B3A B4A 147.3(3) . . . 2_556 ?
C2 C1 B3A B4A -110.5(2) . . . . ?
C2 C1 B3B B2B -149.5(11) . . . 2_556 ?
C2 C1 B3B B2B 108.6(8) . . . . ?
C2 C1 B3B B3B 149.7(13) . . . 2_556 ?
C2 C1 B3B B4B -109.0(7) . . . . ?
C2 C1 B4A B2A -149.2(2) . . . 2_556 ?
C2 C1 B4A B3A 147.6(3) . . . 2_556 ?
C2 C1 B4A B3A 107.9(2) . . . . ?
C2 C1 B4A B5A -109.2(2) . . . . ?
C2 C1 B4B B1B -147.6(8) . . . 2_556 ?
C2 C1 B4B B2B 147.1(9) . . . 2_556 ?
C2 C1 B4B B3B 109.0(7) . . . . ?
C2 C1 B4B B5B -111.7(6) . . . . ?
C2 C1 B5A B1A -108.3(2) . . . . ?
C2 C1 B5A B1A -147.8(3) . . . 2_556 ?
C2 C1 B5A B2A 149.8(2) . . . 2_556 ?
C2 C1 B5A B4A 109.9(2) . . . . ?
C2 C1 B5B B1B -109.3(7) . . . . ?
C2 C1 B5B B1B 148.9(10) . . . 2_556 ?
C2 C1 B5B B4B 109.7(8) . . . . ?
C2 C1 B5B B5B -150.1(15) . . . 2_556 ?
C2 C3 C4 N1 0.2(3) . . . . ?
C3 C2 C6 C5 -0.4(3) . . . . ?
C4 N1 C5 C6 0.1(3) . . . . ?
C5 N1 C4 C3 -0.3(3) . . . . ?
C6 C2 C3 C4 0.2(3) . . . . ?
C7 C8 C9 C10 -179.80(19) . . . . ?
C8 C9 C10 C8 -0.3(4) . . . 5_667 ?
C10 C8 C9 C10 0.3(4) 5_667 . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C12 0.7(4) . . . 5_676 ?
C14 C12 C13 C14 -0.7(4) 5_676 . . . ?
C16A N2A C15A O5 174.2(12) . . . . ?
C16B N2B C15B O5 170.6(15) . . . . ?
C17A N2A C15A O5 0.1(19) . . . . ?
C17B N2B C15B O5 0(2) . . . . ?
B1A C1 C2 C3 21.1(4) . . . . ?
B1A C1 C2 C6 -159.6(3) . . . . ?
B1A C1 B2A B3A 141.9(2) . . . . ?
B1A C1 B2A B4A 102.7(3) . . . 2_556 ?
B1A C1 B2A B5A 39.9(3) . . . 2_556 ?
B1A C1 B3A B2A -36.9(3) . . . . ?
B1A C1 B3A B3A 64.6(5) . . . 2_556 ?
B1A C1 B3A B4A 104.4(3) . . . . ?
B1A C1 B3A B4A 2.2(5) . . . 2_556 ?
B1A C1 B4A B2A -3.6(4) . . . 2_556 ?
B1A C1 B4A B3A -106.5(3) . . . . ?
B1A C1 B4A B3A -66.8(4) . . . 2_556 ?
B1A C1 B4A B5A 36.4(3) . . . . ?
B1A C1 B5A B1A -39.5(2) . . . 2_556 ?
B1A C1 B5A B2A -101.9(3) . . . 2_556 ?
B1A C1 B5A B4A -141.8(2) . . . . ?
B1A B1A B2A C1 96.9(4) 2_556 . . . ?
B1A B1A B2A B3A 63.4(4) 2_556 . . . ?
B1A B1A B2A B4A 0.1(6) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.7(4) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.28(19) 2_556 . . . ?
B1A B1A B5A B2A -37.3(3) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.4(2) 2_556 . . . ?
B1A B2A B3A C1 33.96(19) . . . . ?
B1A B2A B3A B3A -63.5(4) . . . 2_556 ?
B1A B2A B3A B4A -101.0(3) . . . 2_556 ?
B1A B2A B3A B4A -0.5(3) . . . . ?
B1B C1 C2 C3 -13.4(10) . . . . ?
B1B C1 C2 C6 165.8(10) . . . . ?
B1B C1 B2B B3B 99.2(15) . . . 2_556 ?
B1B C1 B2B B3B 141.5(10) . . . . ?
B1B C1 B2B B4B 36.2(13) . . . 2_556 ?
B1B C1 B3B B2B 64(2) . . . 2_556 ?
B1B C1 B3B B2B -37.5(13) . . . . ?
B1B C1 B3B B3B 4(2) . . . 2_556 ?
B1B C1 B3B B4B 104.9(11) . . . . ?
B1B C1 B4B B1B -0.3(12) . . . 2_556 ?
B1B C1 B4B B2B -65.6(14) . . . 2_556 ?
B1B C1 B4B B3B -103.8(10) . . . . ?
B1B C1 B4B B5B 35.6(10) . . . . ?
B1B C1 B5B B1B -101.8(13) . . . 2_556 ?
B1B C1 B5B B4B -141.0(10) . . . . ?
B1B C1 B5B B5B -40.8(17) . . . 2_556 ?
B1B B2B B3B C1 32.8(8) . . . . ?
B1B B2B B3B B2B -65.8(17) . . . 2_556 ?
B1B B2B B3B B3B -100.5(9) . . . 2_556 ?
B1B B2B B3B B4B 0.0(13) . . . . ?
B1B B4B B5B C1 136.7(11) 2_556 . . . ?
B1B B4B B5B B1B 100.7(11) 2_556 . . . ?
B1B B4B B5B B5B 36.7(17) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.3(3) . . . . ?
B2A C1 C2 C6 128.9(3) . . . . ?
B2A C1 B1A B1A -102.4(4) . . . 2_556 ?
B2A C1 B1A B5A -39.5(3) . . . 2_556 ?
B2A C1 B1A B5A -142.4(2) . . . . ?
B2A C1 B3A B3A 101.5(4) . . . 2_556 ?
B2A C1 B3A B4A 141.3(2) . . . . ?
B2A C1 B3A B4A 39.0(3) . . . 2_556 ?
B2A C1 B4A B2A 65.1(3) . . . 2_556 ?
B2A C1 B4A B3A 2.0(4) . . . 2_556 ?
B2A C1 B4A B3A -37.7(2) . . . . ?
B2A C1 B4A B5A 105.2(2) . . . . ?
B2A C1 B5A B1A 36.1(2) . . . . ?
B2A C1 B5A B1A -3.3(4) . . . 2_556 ?
B2A C1 B5A B2A -65.8(3) . . . 2_556 ?
B2A C1 B5A B4A -105.7(2) . . . . ?
B2A B1A B5A C1 -33.01(19) . . . . ?
B2A B1A B5A B1A 101.3(2) . . . 2_556 ?
B2A B1A B5A B2A 64.0(4) . . . 2_556 ?
B2A B1A B5A B4A 0.9(3) . . . . ?
B2A B3A B4A C1 33.99(19) . . . . ?
B2A B3A B4A B2A -62.5(4) . . . 2_556 ?
B2A B3A B4A B3A -100.5(2) . . . 2_556 ?
B2A B3A B4A B5A 1.0(3) . . . . ?
B2A B4A B5A C1 134.1(3) 2_556 . . . ?
B2A B4A B5A B1A 100.2(3) 2_556 . . . ?
B2A B4A B5A B1A 37.6(3) 2_556 . . 2_556 ?
B2B C1 C2 C3 -90.2(10) . . . . ?
B2B C1 C2 C6 89.1(10) . . . . ?
B2B C1 B1B B4B -35.7(13) . . . 2_556 ?
B2B C1 B1B B5B -140.7(10) . . . . ?
B2B C1 B1B B5B -99.8(15) . . . 2_556 ?
B2B C1 B3B B2B 101.9(15) . . . 2_556 ?
B2B C1 B3B B3B 41.0(16) . . . 2_556 ?
B2B C1 B3B B4B 142.3(11) . . . . ?
B2B C1 B4B B1B 70.3(13) . . . 2_556 ?
B2B C1 B4B B2B 5.0(12) . . . 2_556 ?
B2B C1 B4B B3B -33.2(10) . . . . ?
B2B C1 B4B B5B 106.1(9) . . . . ?
B2B C1 B5B B1B 38.4(13) . . . . ?
B2B C1 B5B B1B -63(2) . . . 2_556 ?
B2B C1 B5B B4B -102.6(11) . . . . ?
B2B C1 B5B B5B -2(2) . . . 2_556 ?
B2B B1B B5B C1 -34.4(8) . . . . ?
B2B B1B B5B B1B 65.2(16) . . . 2_556 ?
B2B B1B B5B B4B -0.6(13) . . . . ?
B2B B1B B5B B5B 100.0(9) . . . 2_556 ?
B2B B3B B4B C1 134.9(11) 2_556 . . . ?
B2B B3B B4B C1 35.1(9) . . . . ?
B2B B3B B4B B1B 40.0(14) 2_556 . . 2_556 ?
B2B B3B B4B B1B -59.9(17) . . . 2_556 ?
B2B B3B B4B B2B -99.9(13) . . . 2_556 ?
B2B B3B B4B B5B 99.5(12) 2_556 . . . ?
B2B B3B B4B B5B -0.3(14) . . . . ?
B2B B4B B5B C1 97.2(15) 2_556 . . . ?
B2B B4B B5B B1B -39.6(14) 2_556 . . 2_556 ?
B2B B4B B5B B1B 61.1(17) 2_556 . . . ?
B2B B4B B5B B5B -3(3) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.7(3) . . . . ?
B3A C1 C2 C6 56.5(4) . . . . ?
B3A C1 B1A B1A -65.2(5) . . . 2_556 ?
B3A C1 B1A B2A 37.2(3) . . . . ?
B3A C1 B1A B5A -2.2(5) . . . 2_556 ?
B3A C1 B1A B5A -105.2(3) . . . . ?
B3A C1 B2A B1A -141.9(2) . . . . ?
B3A C1 B2A B4A -39.2(3) . . . 2_556 ?
B3A C1 B2A B5A -102.0(3) . . . 2_556 ?
B3A C1 B4A B2A 102.9(3) . . . 2_556 ?
B3A C1 B4A B3A 39.7(3) . . . 2_556 ?
B3A C1 B4A B5A 142.9(2) . . . . ?
B3A C1 B5A B1A 66.6(4) . . . 2_556 ?
B3A C1 B5A B1A 106.1(3) . . . . ?
B3A C1 B5A B2A 4.2(4) . . . 2_556 ?
B3A C1 B5A B4A -35.7(3) . . . . ?
B3A B3A B4A C1 134.5(2) 2_556 . . . ?
B3A B3A B4A B2A 38.0(3) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.5(2) 2_556 . . . ?
B3A B4A B5A C1 96.3(4) 2_556 . . . ?
B3A B4A B5A C1 32.69(19) . . . . ?
B3A B4A B5A B1A -1.1(3) . . . . ?
B3A B4A B5A B1A -63.8(4) . . . 2_556 ?
B3A B4A B5A B1A -0.1(5) 2_556 . . 2_556 ?
B3A B4A B5A B1A 62.5(4) 2_556 . . . ?
B3A B4A B5A B2A -37.7(3) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.4(3) . . . 2_556 ?
B3B C1 C2 C3 -156.6(12) . . . . ?
B3B C1 C2 C6 22.6(12) . . . . ?
B3B C1 B1B B2B 34.4(11) . . . . ?
B3B C1 B1B B4B -1.4(17) . . . 2_556 ?
B3B C1 B1B B5B -106.3(14) . . . . ?
B3B C1 B1B B5B -65.4(19) . . . 2_556 ?
B3B C1 B2B B1B -141.5(10) . . . . ?
B3B C1 B2B B3B -42.3(12) . . . 2_556 ?
B3B C1 B2B B4B -105.3(13) . . . 2_556 ?
B3B C1 B4B B1B 103.5(12) . . . 2_556 ?
B3B C1 B4B B2B 38.2(11) . . . 2_556 ?
B3B C1 B4B B5B 139.3(10) . . . . ?
B3B C1 B5B B1B 101.5(14) . . . . ?
B3B C1 B5B B1B 0(2) . . . 2_556 ?
B3B C1 B5B B4B -39.5(13) . . . . ?
B3B C1 B5B B5B 61(3) . . . 2_556 ?
B3B B2B B3B C1 133.3(8) 2_556 . . . ?
B3B B2B B3B B2B 34.7(18) 2_556 . . 2_556 ?
B3B B2B B3B B4B 100.5(11) 2_556 . . . ?
B3B B3B B4B C1 98.4(18) 2_556 . . . ?
B3B B3B B4B B1B 3(3) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.5(16) 2_556 . . 2_556 ?
B3B B3B B4B B5B 63(2) 2_556 . . . ?
B3B B4B B5B C1 36.6(8) . . . . ?
B3B B4B B5B B1B 0.6(14) . . . . ?
B3B B4B B5B B1B -100.1(12) . . . 2_556 ?
B3B B4B B5B B5B -63(2) . . . 2_556 ?
B4A C1 C2 C3 165.1(3) . . . . ?
B4A C1 C2 C6 -15.7(4) . . . . ?
B4A C1 B1A B1A 3.7(5) . . . 2_556 ?
B4A C1 B1A B2A 106.1(3) . . . . ?
B4A C1 B1A B5A 66.6(4) . . . 2_556 ?
B4A C1 B1A B5A -36.4(3) . . . . ?
B4A C1 B2A B1A -104.5(3) . . . . ?
B4A C1 B2A B3A 37.4(2) . . . . ?
B4A C1 B2A B4A -1.9(3) . . . 2_556 ?
B4A C1 B2A B5A -64.7(3) . . . 2_556 ?
B4A C1 B3A B2A -141.3(2) . . . . ?
B4A C1 B3A B3A -39.8(3) . . . 2_556 ?
B4A C1 B3A B4A -102.2(3) . . . 2_556 ?
B4A C1 B5A B1A 141.8(2) . . . . ?
B4A C1 B5A B1A 102.4(3) . . . 2_556 ?
B4A C1 B5A B2A 39.9(3) . . . 2_556 ?
B4A B2A B3A C1 135.0(2) 2_556 . . . ?
B4A B2A B3A B3A 37.4(4) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.5(3) 2_556 . . . ?
B4A B3A B4A C1 96.7(4) 2_556 . . . ?
B4A B3A B4A B2A 0.2(6) 2_556 . . 2_556 ?
B4A B3A B4A B3A -37.8(4) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.7(4) 2_556 . . . ?
B4B C1 C2 C3 131.3(10) . . . . ?
B4B C1 C2 C6 -49.5(10) . . . . ?
B4B C1 B1B B2B 102.5(9) . . . . ?
B4B C1 B1B B4B 66.7(13) . . . 2_556 ?
B4B C1 B1B B5B 2.7(16) . . . 2_556 ?
B4B C1 B1B B5B -38.3(11) . . . . ?
B4B C1 B2B B1B -106.3(9) . . . . ?
B4B C1 B2B B3B -7.1(16) . . . 2_556 ?
B4B C1 B2B B3B 35.2(11) . . . . ?
B4B C1 B2B B4B -70.1(13) . . . 2_556 ?
B4B C1 B3B B2B -40.4(14) . . . 2_556 ?
B4B C1 B3B B2B -142.3(11) . . . . ?
B4B C1 B3B B3B -101.3(18) . . . 2_556 ?
B4B C1 B5B B1B 39.2(14) . . . 2_556 ?
B4B C1 B5B B1B 141.0(10) . . . . ?
B4B C1 B5B B5B 100(2) . . . 2_556 ?
B4B B1B B2B C1 138.1(12) 2_556 . . . ?
B4B B1B B2B B3B 103.8(13) 2_556 . . . ?
B4B B1B B2B B3B 38.5(14) 2_556 . . 2_556 ?
B4B B1B B5B C1 -95.7(13) 2_556 . . . ?
B4B B1B B5B B1B 4(3) 2_556 . . 2_556 ?
B4B B1B B5B B4B -61.8(16) 2_556 . . . ?
B4B B1B B5B B5B 38.8(13) 2_556 . . 2_556 ?
B4B B2B B3B C1 95.3(14) 2_556 . . . ?
B4B B2B B3B B2B -3(3) 2_556 . . 2_556 ?
B4B B2B B3B B3B -37.9(12) 2_556 . . 2_556 ?
B4B B2B B3B B4B 62.5(17) 2_556 . . . ?
B5A C1 C2 C3 93.0(3) . . . . ?
B5A C1 C2 C6 -87.8(3) . . . . ?
B5A C1 B1A B1A 40.0(3) . . . 2_556 ?
B5A C1 B1A B2A 142.4(2) . . . . ?
B5A C1 B1A B5A 103.0(3) . . . 2_556 ?
B5A C1 B2A B1A -36.1(2) . . . . ?
B5A C1 B2A B3A 105.9(3) . . . . ?
B5A C1 B2A B4A 66.6(3) . . . 2_556 ?
B5A C1 B2A B5A 3.8(3) . . . 2_556 ?
B5A C1 B3A B2A -105.7(3) . . . . ?
B5A C1 B3A B3A -4.2(5) . . . 2_556 ?
B5A C1 B3A B4A 35.6(3) . . . . ?
B5A C1 B3A B4A -66.7(4) . . . 2_556 ?
B5A C1 B4A B2A -40.0(3) . . . 2_556 ?
B5A C1 B4A B3A -142.9(2) . . . . ?
B5A C1 B4A B3A -103.2(3) . . . 2_556 ?
B5A B1A B2A C1 33.30(19) . . . . ?
B5A B1A B2A C1 134.6(2) 2_556 . . . ?
B5A B1A B2A B3A 101.0(3) 2_556 . . . ?
B5A B1A B2A B3A -0.3(3) . . . . ?
B5A B1A B2A B4A 37.8(3) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.5(4) . . . 2_556 ?
B5A B1A B2A B5A -101.3(3) . . . 2_556 ?
B5A B1A B5A C1 -96.2(4) 2_556 . . . ?
B5A B1A B5A B1A 38.0(4) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.7(6) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.4(4) 2_556 . . . ?
B5A B2A B3A C1 97.5(3) 2_556 . . . ?
B5A B2A B3A B3A 0.0(6) 2_556 . . 2_556 ?
B5A B2A B3A B4A -37.4(3) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(4) 2_556 . . . ?
B5B C1 C2 C3 55.2(12) . . . . ?
B5B C1 C2 C6 -125.5(12) . . . . ?
B5B C1 B1B B2B 140.7(10) . . . . ?
B5B C1 B1B B4B 105.0(13) . . . 2_556 ?
B5B C1 B1B B5B 40.9(11) . . . 2_556 ?
B5B C1 B2B B1B -35.7(12) . . . . ?
B5B C1 B2B B3B 105.8(14) . . . . ?
B5B C1 B2B B3B 63.5(19) . . . 2_556 ?
B5B C1 B2B B4B 0.5(17) . . . 2_556 ?
B5B C1 B3B B2B 0(2) . . . 2_556 ?
B5B C1 B3B B2B -101.7(14) . . . . ?
B5B C1 B3B B3B -61(2) . . . 2_556 ?
B5B C1 B3B B4B 40.6(13) . . . . ?
B5B C1 B4B B1B -35.8(10) . . . 2_556 ?
B5B C1 B4B B2B -101.1(12) . . . 2_556 ?
B5B C1 B4B B3B -139.3(10) . . . . ?
B5B B1B B2B C1 34.7(8) . . . . ?
B5B B1B B2B C1 99.4(17) 2_556 . . . ?
B5B B1B B2B B3B -64.9(17) . . . 2_556 ?
B5B B1B B2B B3B 0(2) 2_556 . . 2_556 ?
B5B B1B B2B B3B 65.1(17) 2_556 . . . ?
B5B B1B B2B B3B 0.4(13) . . . . ?
B5B B1B B2B B4B -38.7(14) 2_556 . . 2_556 ?
B5B B1B B2B B4B -103.4(12) . . . 2_556 ?
B5B B1B B5B C1 -134.4(8) 2_556 . . . ?
B5B B1B B5B B1B -34.8(17) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.6(11) 2_556 . . . ?

_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 1.958
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmr24scl0324_tjc610_a
_database_code_depnum_ccdc_archive 'CCDC 2449441'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2024-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 B10 N2'
_chemical_formula_sum            'C12 H18 B10 N2'
_chemical_formula_weight         298.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H18 B10 N2'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7644(3)
_cell_length_b                   10.3772(2)
_cell_length_c                   9.8017(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.299(2)
_cell_angle_gamma                90
_cell_volume                     1593.78(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0700
_cell_measurement_theta_min      2.7750
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -4 0.0875
0 -5 4 0.1224
9 1 1 0.1491
-9 -1 -1 0.1602
1 5 4 0.0711
1 -5 -4 0.1172
8 3 -3 0.1552
-8 -2 4 0.1877
1 -2 -6 0.1320
-1 0 6 0.1387
6 -5 1 0.1671
10 -2 0 0.1787
-6 5 -1 0.1655
-8 -3 3 0.1860
9 -2 -2 0.1768
-6 -6 0 0.1783
-3 -4 -4 0.1484
-3 4 -5 0.1346
-9 -3 0 0.1790
-6 4 -3 0.1469
-9 -2 2 0.1802
1 -2 6 0.1382
1 2 -6 0.1182

_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 5.0000 -4.0000 -0.6563 -0.3280 0.6398
0.0000 -5.0000 4.0000 0.6950 0.3823 -0.5675
9.0000 1.0000 1.0000 0.4790 0.3316 0.7219
-9.0000 -1.0000 -1.0000 -0.4790 -0.3316 -0.7219
1.0000 5.0000 4.0000 0.5423 -0.6877 0.4547
1.0000 -5.0000 -4.0000 -0.4649 0.7964 -0.3103
8.0000 3.0000 -3.0000 -0.1972 0.2322 0.9322
-8.0000 -2.0000 4.0000 0.3279 -0.3896 -0.8603
1.0000 -2.0000 -6.0000 -0.8220 0.5490 0.0210
-1.0000 -0.0000 6.0000 0.8602 -0.3241 -0.2110
6.0000 -5.0000 1.0000 0.4778 0.8432 -0.0648
10.0000 -2.0000 -0.0000 0.4254 0.7682 0.5322
-6.0000 5.0000 -1.0000 -0.4778 -0.8432 0.0648
-8.0000 -3.0000 3.0000 0.1972 -0.2322 -0.9322
9.0000 -2.0000 -2.0000 0.0870 0.8038 0.5062
-6.0000 -6.0000 -0.0000 -0.1174 0.3486 -1.0034
-3.0000 -4.0000 -4.0000 -0.6388 0.4666 -0.5042
-3.0000 4.0000 -5.0000 -0.9418 -0.3879 0.2790
-9.0000 -3.0000 0.0000 -0.2909 -0.1517 -0.9350
-6.0000 4.0000 -3.0000 -0.7583 -0.6409 0.0161
-9.0000 -2.0000 2.0000 -0.0104 -0.3540 -0.8863
1.0000 -2.0000 6.0000 0.9759 0.0094 -0.2566
1.0000 2.0000 -6.0000 -0.8985 0.0992 0.4010

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.294
_diffrn_reflns_theta_min         2.820
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  24.00   0.50    0.05    --   45.00 -38.00  30.00  112
  2  ω    -28.00  64.00   0.50    0.05    --   45.00 -67.00  13.00  184
  3  ω    -31.00  60.00   0.50    0.05    --   41.71 -67.00  13.00  182
  4  ω    -31.00  60.00   0.50    0.05    --   41.71 -67.00  13.00  182
  5  ω    -32.00  24.00   0.50    0.05    --   45.00 -38.00 -60.00  112
  6  ω    -32.00  24.00   0.50    0.05    --   45.00 -38.00-120.00  112
  7  ω    -14.00  36.00   0.50    0.05    --  -41.71  38.00-120.00  100
  8  ω    -70.00 -29.00   0.50    0.05    -- -103.00  77.00-120.00   82
  9  ω    -70.00 -29.00   0.50    0.05    -- -103.00  77.00 -30.00   82
 10  ω    -70.00 -29.00   0.50    0.05    -- -103.00  77.00   0.00   82
 11  ω    -70.00 -29.00   0.50    0.05    -- -103.00  77.00  30.00   82
 12  ω    -70.00 -29.00   0.50    0.05    -- -103.00  77.00  60.00   82
 13  ω    -70.00 -29.00   0.50    0.05    -- -103.00  77.00 120.00   82
 14  ω    -54.00  33.00   0.50    0.05    --  -41.71  67.00 147.00  174
 15  ω   -101.00 -30.00   0.50    0.05    -- -103.00 126.00  30.00  142
 16  ω   -174.00-102.00   0.50    0.05    -- -103.00 -77.00 150.00  144
 17  ω   -174.00 -99.00   0.50    0.05    -- -103.00 -77.00  90.00  150
 18  ω   -174.00-145.00   0.50    0.05    -- -103.00 -77.00  90.00   58
 19  ω   -174.00 -89.00   0.50    0.05    -- -103.00 -67.00  13.00  170
 20  ω   -174.00 -89.00   0.50    0.05    -- -103.00 -67.00  13.00  170
 21  ω   -144.00 -88.00   0.50    0.05    -- -103.00 -19.00 -60.00  112
 22  ω   -144.00 -88.00   0.50    0.05    -- -103.00 -19.00 -90.00  112
 23  ω   -144.00 -88.00   0.50    0.05    -- -103.00 -19.00-120.00  112
 24  ω   -174.00 -99.00   0.50    0.05    -- -103.00 -77.00 -90.00  150
 25  ω   -174.00 -99.00   0.50    0.05    -- -103.00 -99.00 -30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387077000
_diffrn_orient_matrix_UB_12      -0.0191439000
_diffrn_orient_matrix_UB_13      0.1498245000
_diffrn_orient_matrix_UB_21      0.0543323000
_diffrn_orient_matrix_UB_22      -0.1124361000
_diffrn_orient_matrix_UB_23      -0.0449609000
_diffrn_orient_matrix_UB_31      0.0722210000
_diffrn_orient_matrix_UB_32      0.0950059000
_diffrn_orient_matrix_UB_33      -0.0231286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2966
_reflns_number_total             3088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic thermal
parameters. A mixed model was used for the hydrogen atom
placements. Those attached to the pyridyl substituents
were added in their calculated positions and refined
using riding thermal parameters, while the positions of
those attached to the carborane fragment were located from the
difference map and freely refined.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.03035(6) 0.61920(9) 0.87441(9) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.48205(6) 0.90276(9) 0.32575(10) 0.0216(2) Uani 1 1 d . . . . .
C1 C 0.18642(6) 0.52022(9) 0.55302(10) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.13151(6) 0.55404(10) 0.66493(10) 0.0142(2) Uani 1 1 d . . . . .
C3 C 0.13455(7) 0.48187(10) 0.78518(11) 0.0185(2) Uani 1 1 d . . . . .
H3 H 0.171229 0.409261 0.798487 0.022 Uiso 1 1 calc R U . . .
C4 C 0.08320(7) 0.51751(11) 0.88550(11) 0.0202(2) Uani 1 1 d . . . . .
H4 H 0.085681 0.466905 0.966612 0.024 Uiso 1 1 calc R U . . .
C5 C 0.02762(6) 0.68671(10) 0.75769(11) 0.0172(2) Uani 1 1 d . . . . .
H5 H -0.009726 0.758731 0.747134 0.021 Uiso 1 1 calc R U . . .
C6 C 0.07572(6) 0.65857(10) 0.65094(10) 0.0156(2) Uani 1 1 d . . . . .
H6 H 0.070691 0.709574 0.569968 0.019 Uiso 1 1 calc R U . . .
C7 C 0.30723(6) 0.59690(9) 0.40140(10) 0.0128(2) Uani 1 1 d . . . . .
C8 C 0.36848(6) 0.70340(10) 0.37503(10) 0.0141(2) Uani 1 1 d . . . . .
C9 C 0.36080(7) 0.82588(10) 0.43087(10) 0.0164(2) Uani 1 1 d . . . . .
H9 H 0.316827 0.843810 0.487079 0.020 Uiso 1 1 calc R U . . .
C10 C 0.41811(7) 0.92107(10) 0.40334(11) 0.0190(2) Uani 1 1 d . . . . .
H10 H 0.411763 1.004148 0.441638 0.023 Uiso 1 1 calc R U . . .
C11 C 0.48917(7) 0.78434(11) 0.27436(11) 0.0210(2) Uani 1 1 d . . . . .
H11 H 0.534244 0.769061 0.219542 0.025 Uiso 1 1 calc R U . . .
C12 C 0.43521(6) 0.68208(10) 0.29559(11) 0.0176(2) Uani 1 1 d . . . . .
H12 H 0.443609 0.599729 0.256920 0.021 Uiso 1 1 calc R U . . .
B1 B 0.20911(7) 0.64049(11) 0.44345(11) 0.0129(2) Uani 1 1 d . . . . .
H1 H 0.1907(8) 0.7383(12) 0.4536(13) 0.016 Uiso 1 1 d . U . . .
B2 B 0.28902(7) 0.57582(11) 0.56823(11) 0.0136(2) Uani 1 1 d . . . . .
H2 H 0.3134(8) 0.6396(12) 0.6492(13) 0.016 Uiso 1 1 d . U . . .
B3 B 0.13861(7) 0.51525(11) 0.38549(11) 0.0141(2) Uani 1 1 d . . . . .
H3A H 0.0713(8) 0.5390(12) 0.3656(13) 0.017 Uiso 1 1 d . U . . .
B4 B 0.21906(7) 0.56643(11) 0.28390(11) 0.0141(2) Uani 1 1 d . . . . .
H4A H 0.2102(8) 0.6240(12) 0.1936(13) 0.017 Uiso 1 1 d . U . . .
B5 B 0.17513(7) 0.37171(11) 0.47355(12) 0.0152(2) Uani 1 1 d . . . . .
H5A H 0.1278(8) 0.3057(13) 0.5067(13) 0.018 Uiso 1 1 d . U . . .
B6 B 0.19780(7) 0.39905(11) 0.30213(12) 0.0156(2) Uani 1 1 d . . . . .
H6A H 0.1688(8) 0.3439(12) 0.2176(13) 0.019 Uiso 1 1 d . U . . .
B7 B 0.30479(7) 0.45425(11) 0.30951(12) 0.0149(2) Uani 1 1 d . . . . .
H7 H 0.3467(8) 0.4422(12) 0.2309(13) 0.018 Uiso 1 1 d . U . . .
B8 B 0.34862(7) 0.46095(11) 0.48503(12) 0.0149(2) Uani 1 1 d . . . . .
H8 H 0.4159(8) 0.4544(12) 0.5148(13) 0.018 Uiso 1 1 d . U . . .
B9 B 0.26859(7) 0.40977(11) 0.58602(12) 0.0151(2) Uani 1 1 d . . . . .
H9A H 0.2802(8) 0.3658(12) 0.6865(13) 0.018 Uiso 1 1 d . U . . .
B10 B 0.27815(8) 0.33382(11) 0.42652(12) 0.0160(2) Uani 1 1 d . . . . .
H10A H 0.3010(8) 0.2336(13) 0.4248(13) 0.019 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 C4 1.3414(15) . ?
N1 C5 1.3382(14) . ?
N2 C10 1.3411(14) . ?
N2 C11 1.3374(15) . ?
C1 C2 1.5113(13) . ?
C1 B1 1.7098(14) . ?
C1 B2 1.7083(14) . ?
C1 B3 1.7308(15) . ?
C1 B5 1.7272(15) . ?
C1 B9 1.7333(15) . ?
C2 C3 1.3928(15) . ?
C2 C6 1.3937(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3907(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.3890(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.5084(13) . ?
C7 B1 1.7051(14) . ?
C7 B2 1.7051(14) . ?
C7 B4 1.7341(14) . ?
C7 B7 1.7309(15) . ?
C7 B8 1.7235(15) . ?
C8 C9 1.3944(14) . ?
C8 C12 1.3934(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3850(14) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900(15) . ?
C12 H12 0.9500 . ?
B1 H1 1.064(13) . ?
B1 B2 1.7876(15) . ?
B1 B3 1.7630(16) . ?
B1 B4 1.7649(15) . ?
B2 H2 1.072(13) . ?
B2 B8 1.7710(16) . ?
B2 B9 1.7651(16) . ?
B3 H3A 1.086(13) . ?
B3 B4 1.7774(16) . ?
B3 B5 1.7849(16) . ?
B3 B6 1.7774(16) . ?
B4 H4A 1.064(13) . ?
B4 B6 1.7816(16) . ?
B4 B7 1.7804(16) . ?
B5 H5A 1.088(13) . ?
B5 B6 1.7785(16) . ?
B5 B9 1.7849(16) . ?
B5 B10 1.7801(16) . ?
B6 H6A 1.068(13) . ?
B6 B7 1.7752(16) . ?
B6 B10 1.7917(16) . ?
B7 H7 1.076(13) . ?
B7 B8 1.7836(16) . ?
B7 B10 1.7774(16) . ?
B8 H8 1.070(13) . ?
B8 B9 1.7685(16) . ?
B8 B10 1.7787(16) . ?
B9 H9A 1.083(13) . ?
B9 B10 1.7720(16) . ?
B10 H10A 1.101(13) . ?

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
C5 N1 C4 116.27(9) . . ?
C11 N2 C10 116.30(9) . . ?
C2 C1 B1 117.54(8) . . ?
C2 C1 B2 118.07(8) . . ?
C2 C1 B3 118.11(8) . . ?
C2 C1 B5 119.71(8) . . ?
C2 C1 B9 119.60(8) . . ?
B1 C1 B3 61.65(6) . . ?
B1 C1 B5 112.73(8) . . ?
B1 C1 B9 113.35(7) . . ?
B2 C1 B1 63.06(6) . . ?
B2 C1 B3 113.73(7) . . ?
B2 C1 B5 112.98(8) . . ?
B2 C1 B9 61.70(6) . . ?
B3 C1 B9 113.33(7) . . ?
B5 C1 B3 62.15(6) . . ?
B5 C1 B9 62.10(6) . . ?
C3 C2 C1 121.33(9) . . ?
C3 C2 C6 117.68(9) . . ?
C6 C2 C1 120.98(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.12(10) . . ?
C4 C3 H3 120.4 . . ?
N1 C4 C3 123.81(10) . . ?
N1 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
N1 C5 H5 117.8 . . ?
N1 C5 C6 124.40(10) . . ?
C6 C5 H5 117.8 . . ?
C2 C6 H6 120.6 . . ?
C5 C6 C2 118.70(9) . . ?
C5 C6 H6 120.6 . . ?
C8 C7 B1 117.50(8) . . ?
C8 C7 B2 115.89(8) . . ?
C8 C7 B4 120.09(8) . . ?
C8 C7 B7 121.04(8) . . ?
C8 C7 B8 117.72(8) . . ?
B1 C7 B2 63.23(6) . . ?
B1 C7 B4 61.74(6) . . ?
B1 C7 B7 112.56(8) . . ?
B1 C7 B8 114.10(8) . . ?
B2 C7 B4 113.99(7) . . ?
B2 C7 B7 113.13(8) . . ?
B2 C7 B8 62.20(6) . . ?
B7 C7 B4 61.84(6) . . ?
B8 C7 B4 113.62(8) . . ?
B8 C7 B7 62.17(6) . . ?
C9 C8 C7 121.05(9) . . ?
C12 C8 C7 121.07(9) . . ?
C12 C8 C9 117.87(9) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.14(10) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.81(10) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 H11 117.7 . . ?
N2 C11 C12 124.54(10) . . ?
C12 C11 H11 117.7 . . ?
C8 C12 H12 120.8 . . ?
C11 C12 C8 118.32(10) . . ?
C11 C12 H12 120.8 . . ?
C1 B1 H1 124.0(7) . . ?
C1 B1 B2 58.43(6) . . ?
C1 B1 B3 59.76(6) . . ?
C1 B1 B4 106.49(8) . . ?
C7 B1 C1 102.48(7) . . ?
C7 B1 H1 122.7(7) . . ?
C7 B1 B2 58.39(6) . . ?
C7 B1 B3 106.44(8) . . ?
C7 B1 B4 59.94(6) . . ?
B2 B1 H1 118.2(7) . . ?
B3 B1 H1 124.4(7) . . ?
B3 B1 B2 108.40(8) . . ?
B3 B1 B4 60.50(6) . . ?
B4 B1 H1 123.4(7) . . ?
B4 B1 B2 108.56(8) . . ?
C1 B2 B1 58.51(6) . . ?
C1 B2 H2 122.1(7) . . ?
C1 B2 B8 106.11(8) . . ?
C1 B2 B9 59.84(6) . . ?
C7 B2 C1 102.54(7) . . ?
C7 B2 B1 58.39(6) . . ?
C7 B2 H2 123.2(7) . . ?
C7 B2 B8 59.41(6) . . ?
C7 B2 B9 105.77(8) . . ?
B1 B2 H2 116.3(7) . . ?
B8 B2 B1 107.89(8) . . ?
B8 B2 H2 126.3(7) . . ?
B9 B2 B1 108.15(8) . . ?
B9 B2 H2 125.7(7) . . ?
B9 B2 B8 60.02(6) . . ?
C1 B3 B1 58.59(6) . . ?
C1 B3 H3A 118.6(7) . . ?
C1 B3 B4 105.04(7) . . ?
C1 B3 B5 58.83(6) . . ?
C1 B3 B6 105.10(8) . . ?
B1 B3 H3A 117.3(7) . . ?
B1 B3 B4 59.80(6) . . ?
B1 B3 B5 107.51(8) . . ?
B1 B3 B6 107.71(8) . . ?
B4 B3 H3A 125.1(7) . . ?
B4 B3 B5 107.95(8) . . ?
B4 B3 B6 60.16(6) . . ?
B5 B3 H3A 122.2(7) . . ?
B6 B3 H3A 128.6(7) . . ?
B6 B3 B5 59.90(6) . . ?
C7 B4 B1 58.32(6) . . ?
C7 B4 B3 104.57(7) . . ?
C7 B4 H4A 118.2(7) . . ?
C7 B4 B6 104.90(8) . . ?
C7 B4 B7 58.99(6) . . ?
B1 B4 B3 59.70(6) . . ?
B1 B4 H4A 118.5(7) . . ?
B1 B4 B6 107.44(8) . . ?
B1 B4 B7 107.44(8) . . ?
B3 B4 H4A 126.7(7) . . ?
B3 B4 B6 59.92(6) . . ?
B3 B4 B7 107.63(8) . . ?
B6 B4 H4A 128.4(7) . . ?
B7 B4 H4A 120.8(7) . . ?
B7 B4 B6 59.78(6) . . ?
C1 B5 B3 59.02(6) . . ?
C1 B5 H5A 117.8(7) . . ?
C1 B5 B6 105.21(8) . . ?
C1 B5 B9 59.12(6) . . ?
C1 B5 B10 105.19(8) . . ?
B3 B5 H5A 118.3(7) . . ?
B6 B5 B3 59.84(6) . . ?
B6 B5 H5A 126.7(7) . . ?
B6 B5 B9 108.08(8) . . ?
B6 B5 B10 60.46(6) . . ?
B9 B5 B3 108.33(8) . . ?
B9 B5 H5A 120.1(7) . . ?
B10 B5 B3 108.30(8) . . ?
B10 B5 H5A 127.8(7) . . ?
B10 B5 B9 59.61(6) . . ?
B3 B6 B4 59.92(6) . . ?
B3 B6 B5 60.26(6) . . ?
B3 B6 H6A 121.2(7) . . ?
B3 B6 B10 108.12(8) . . ?
B4 B6 H6A 121.0(7) . . ?
B4 B6 B10 108.05(8) . . ?
B5 B6 B4 108.05(8) . . ?
B5 B6 H6A 122.3(7) . . ?
B5 B6 B10 59.81(6) . . ?
B7 B6 B3 107.86(8) . . ?
B7 B6 B4 60.08(6) . . ?
B7 B6 B5 107.55(8) . . ?
B7 B6 H6A 121.9(7) . . ?
B7 B6 B10 59.77(6) . . ?
B10 B6 H6A 122.4(7) . . ?
C7 B7 B4 59.17(6) . . ?
C7 B7 B6 105.31(8) . . ?
C7 B7 H7 119.4(7) . . ?
C7 B7 B8 58.71(6) . . ?
C7 B7 B10 105.01(8) . . ?
B4 B7 H7 119.4(7) . . ?
B4 B7 B8 108.56(8) . . ?
B6 B7 B4 60.14(6) . . ?
B6 B7 H7 126.1(7) . . ?
B6 B7 B8 108.52(8) . . ?
B6 B7 B10 60.58(7) . . ?
B8 B7 H7 119.5(7) . . ?
B10 B7 B4 108.74(8) . . ?
B10 B7 H7 126.0(7) . . ?
B10 B7 B8 59.93(6) . . ?
C7 B8 B2 58.39(6) . . ?
C7 B8 B7 59.12(6) . . ?
C7 B8 H8 119.6(7) . . ?
C7 B8 B9 104.83(8) . . ?
C7 B8 B10 105.27(8) . . ?
B2 B8 B7 107.54(8) . . ?
B2 B8 H8 118.5(7) . . ?
B2 B8 B10 107.67(8) . . ?
B7 B8 H8 121.9(7) . . ?
B9 B8 B2 59.82(6) . . ?
B9 B8 B7 107.67(8) . . ?
B9 B8 H8 125.0(7) . . ?
B9 B8 B10 59.94(6) . . ?
B10 B8 B7 59.86(6) . . ?
B10 B8 H8 127.3(7) . . ?
C1 B9 B2 58.45(6) . . ?
C1 B9 B5 58.78(6) . . ?
C1 B9 B8 105.15(8) . . ?
C1 B9 H9A 119.8(7) . . ?
C1 B9 B10 105.29(8) . . ?
B2 B9 B5 107.59(8) . . ?
B2 B9 B8 60.16(6) . . ?
B2 B9 H9A 119.1(7) . . ?
B2 B9 B10 108.24(8) . . ?
B5 B9 H9A 121.0(7) . . ?
B8 B9 B5 108.18(8) . . ?
B8 B9 H9A 125.1(7) . . ?
B8 B9 B10 60.32(6) . . ?
B10 B9 B5 60.06(6) . . ?
B10 B9 H9A 126.3(7) . . ?
B5 B10 B6 59.72(6) . . ?
B5 B10 H10A 121.4(7) . . ?
B6 B10 H10A 123.6(7) . . ?
B7 B10 B5 107.38(8) . . ?
B7 B10 B6 59.65(6) . . ?
B7 B10 B8 60.21(6) . . ?
B7 B10 H10A 123.6(7) . . ?
B8 B10 B5 107.94(8) . . ?
B8 B10 B6 108.00(8) . . ?
B8 B10 H10A 120.8(7) . . ?
B9 B10 B5 60.33(6) . . ?
B9 B10 B6 108.07(8) . . ?
B9 B10 B7 107.79(8) . . ?
B9 B10 B8 59.74(6) . . ?
B9 B10 H10A 119.6(7) . . ?

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
N1 C5 C6 C2 -0.60(16) . . . . ?
N2 C11 C12 C8 0.43(17) . . . . ?
C1 C2 C3 C4 179.54(9) . . . . ?
C1 C2 C6 C5 -179.03(9) . . . . ?
C1 B1 B2 C7 132.53(8) . . . . ?
C1 B1 B2 B8 98.29(8) . . . . ?
C1 B1 B2 B9 34.83(7) . . . . ?
C1 B1 B3 B4 -135.01(8) . . . . ?
C1 B1 B3 B5 -34.04(7) . . . . ?
C1 B1 B3 B6 -97.21(8) . . . . ?
C1 B1 B4 C7 -95.11(8) . . . . ?
C1 B1 B4 B3 39.57(7) . . . . ?
C1 B1 B4 B6 1.94(10) . . . . ?
C1 B1 B4 B7 -61.04(9) . . . . ?
C1 B2 B8 C7 95.26(8) . . . . ?
C1 B2 B8 B7 61.02(9) . . . . ?
C1 B2 B8 B9 -39.61(7) . . . . ?
C1 B2 B8 B10 -2.12(10) . . . . ?
C1 B2 B9 B5 33.63(7) . . . . ?
C1 B2 B9 B8 134.89(8) . . . . ?
C1 B2 B9 B10 97.09(8) . . . . ?
C1 B3 B4 C7 0.03(9) . . . . ?
C1 B3 B4 B1 -38.67(7) . . . . ?
C1 B3 B4 B6 99.02(8) . . . . ?
C1 B3 B4 B7 61.61(9) . . . . ?
C1 B3 B5 B6 -134.64(8) . . . . ?
C1 B3 B5 B9 -33.94(7) . . . . ?
C1 B3 B5 B10 -97.09(8) . . . . ?
C1 B3 B6 B4 -98.92(8) . . . . ?
C1 B3 B6 B5 39.09(7) . . . . ?
C1 B3 B6 B7 -61.32(9) . . . . ?
C1 B3 B6 B10 1.87(10) . . . . ?
C1 B5 B6 B3 -39.21(7) . . . . ?
C1 B5 B6 B4 -1.70(10) . . . . ?
C1 B5 B6 B7 61.73(9) . . . . ?
C1 B5 B6 B10 99.10(8) . . . . ?
C1 B5 B9 B2 -33.49(7) . . . . ?
C1 B5 B9 B8 -97.05(8) . . . . ?
C1 B5 B9 B10 -134.81(8) . . . . ?
C1 B5 B10 B6 -99.12(8) . . . . ?
C1 B5 B10 B7 -61.84(9) . . . . ?
C1 B5 B10 B8 1.67(10) . . . . ?
C1 B5 B10 B9 39.12(7) . . . . ?
C1 B9 B10 B5 -38.97(7) . . . . ?
C1 B9 B10 B6 -1.74(10) . . . . ?
C1 B9 B10 B7 61.29(9) . . . . ?
C1 B9 B10 B8 98.98(8) . . . . ?
C2 C1 B1 C7 149.28(8) . . . . ?
C2 C1 B1 B2 109.28(9) . . . . ?
C2 C1 B1 B3 -108.80(9) . . . . ?
C2 C1 B1 B4 -148.73(8) . . . . ?
C2 C1 B2 C7 -148.48(8) . . . . ?
C2 C1 B2 B1 -108.47(9) . . . . ?
C2 C1 B2 B8 150.10(8) . . . . ?
C2 C1 B2 B9 110.41(10) . . . . ?
C2 C1 B3 B1 107.90(9) . . . . ?
C2 C1 B3 B4 147.16(8) . . . . ?
C2 C1 B3 B5 -110.69(9) . . . . ?
C2 C1 B3 B6 -150.31(8) . . . . ?
C2 C1 B5 B3 108.18(10) . . . . ?
C2 C1 B5 B6 147.79(9) . . . . ?
C2 C1 B5 B9 -109.96(10) . . . . ?
C2 C1 B5 B10 -149.32(9) . . . . ?
C2 C1 B9 B2 -107.98(9) . . . . ?
C2 C1 B9 B5 110.13(9) . . . . ?
C2 C1 B9 B8 -147.52(8) . . . . ?
C2 C1 B9 B10 149.73(8) . . . . ?
C2 C3 C4 N1 -0.49(17) . . . . ?
C3 C2 C6 C5 1.19(14) . . . . ?
C4 N1 C5 C6 -0.54(15) . . . . ?
C5 N1 C4 C3 1.09(16) . . . . ?
C6 C2 C3 C4 -0.69(15) . . . . ?
C7 C8 C9 C10 -179.61(9) . . . . ?
C7 C8 C12 C11 179.61(9) . . . . ?
C7 B1 B2 C1 -132.53(8) . . . . ?
C7 B1 B2 B8 -34.24(7) . . . . ?
C7 B1 B2 B9 -97.70(8) . . . . ?
C7 B1 B3 C1 95.09(8) . . . . ?
C7 B1 B3 B4 -39.91(7) . . . . ?
C7 B1 B3 B5 61.06(9) . . . . ?
C7 B1 B3 B6 -2.12(10) . . . . ?
C7 B1 B4 B3 134.68(8) . . . . ?
C7 B1 B4 B6 97.05(8) . . . . ?
C7 B1 B4 B7 34.07(7) . . . . ?
C7 B2 B8 B7 -34.25(7) . . . . ?
C7 B2 B8 B9 -134.87(8) . . . . ?
C7 B2 B8 B10 -97.38(8) . . . . ?
C7 B2 B9 C1 -95.55(8) . . . . ?
C7 B2 B9 B5 -61.93(9) . . . . ?
C7 B2 B9 B8 39.34(7) . . . . ?
C7 B2 B9 B10 1.53(10) . . . . ?
C7 B4 B6 B3 98.44(8) . . . . ?
C7 B4 B6 B5 60.79(9) . . . . ?
C7 B4 B6 B7 -39.48(7) . . . . ?
C7 B4 B6 B10 -2.47(10) . . . . ?
C7 B4 B7 B6 134.20(8) . . . . ?
C7 B4 B7 B8 33.03(7) . . . . ?
C7 B4 B7 B10 96.66(8) . . . . ?
C7 B7 B8 B2 33.95(7) . . . . ?
C7 B7 B8 B9 97.04(8) . . . . ?
C7 B7 B8 B10 134.59(8) . . . . ?
C7 B7 B10 B5 62.05(9) . . . . ?
C7 B7 B10 B6 99.36(8) . . . . ?
C7 B7 B10 B8 -39.06(7) . . . . ?
C7 B7 B10 B9 -1.57(10) . . . . ?
C7 B8 B9 C1 0.09(10) . . . . ?
C7 B8 B9 B2 -38.63(7) . . . . ?
C7 B8 B9 B5 61.64(9) . . . . ?
C7 B8 B9 B10 99.29(8) . . . . ?
C7 B8 B10 B5 -60.84(9) . . . . ?
C7 B8 B10 B6 2.29(10) . . . . ?
C7 B8 B10 B7 39.32(7) . . . . ?
C7 B8 B10 B9 -98.55(8) . . . . ?
C8 C7 B1 C1 -146.79(8) . . . . ?
C8 C7 B1 B2 -106.78(9) . . . . ?
C8 C7 B1 B3 151.40(8) . . . . ?
C8 C7 B1 B4 111.21(9) . . . . ?
C8 C7 B2 C1 149.34(8) . . . . ?
C8 C7 B2 B1 109.27(9) . . . . ?
C8 C7 B2 B8 -109.19(9) . . . . ?
C8 C7 B2 B9 -148.82(8) . . . . ?
C8 C7 B4 B1 -107.13(10) . . . . ?
C8 C7 B4 B3 -146.50(9) . . . . ?
C8 C7 B4 B6 151.32(8) . . . . ?
C8 C7 B4 B7 111.45(10) . . . . ?
C8 C7 B7 B4 -109.97(9) . . . . ?
C8 C7 B7 B6 -150.11(8) . . . . ?
C8 C7 B7 B8 107.24(10) . . . . ?
C8 C7 B7 B10 146.89(9) . . . . ?
C8 C7 B8 B2 106.29(9) . . . . ?
C8 C7 B8 B7 -112.41(9) . . . . ?
C8 C7 B8 B9 145.62(9) . . . . ?
C8 C7 B8 B10 -152.08(8) . . . . ?
C8 C9 C10 N2 -0.43(16) . . . . ?
C9 C8 C12 C11 -1.21(15) . . . . ?
C10 N2 C11 C12 0.37(16) . . . . ?
C11 N2 C10 C9 -0.37(16) . . . . ?
C12 C8 C9 C10 1.22(15) . . . . ?
B1 C1 C2 C3 -156.29(9) . . . . ?
B1 C1 C2 C6 23.95(13) . . . . ?
B1 C1 B2 C7 -40.01(7) . . . . ?
B1 C1 B2 B8 -101.43(8) . . . . ?
B1 C1 B2 B9 -141.12(8) . . . . ?
B1 C1 B3 B4 39.25(7) . . . . ?
B1 C1 B3 B5 141.40(8) . . . . ?
B1 C1 B3 B6 101.79(8) . . . . ?
B1 C1 B5 B3 -36.53(8) . . . . ?
B1 C1 B5 B6 3.08(10) . . . . ?
B1 C1 B5 B9 105.33(8) . . . . ?
B1 C1 B5 B10 65.98(10) . . . . ?
B1 C1 B9 B2 37.55(8) . . . . ?
B1 C1 B9 B5 -104.33(9) . . . . ?
B1 C1 B9 B8 -1.99(10) . . . . ?
B1 C1 B9 B10 -64.74(10) . . . . ?
B1 C7 C8 C9 23.83(13) . . . . ?
B1 C7 C8 C12 -157.02(9) . . . . ?
B1 C7 B2 C1 40.07(7) . . . . ?
B1 C7 B2 B8 141.54(8) . . . . ?
B1 C7 B2 B9 101.91(8) . . . . ?
B1 C7 B4 B3 -39.37(7) . . . . ?
B1 C7 B4 B6 -101.55(8) . . . . ?
B1 C7 B4 B7 -141.42(8) . . . . ?
B1 C7 B7 B4 36.50(8) . . . . ?
B1 C7 B7 B6 -3.64(10) . . . . ?
B1 C7 B7 B8 -106.30(8) . . . . ?
B1 C7 B7 B10 -66.64(9) . . . . ?
B1 C7 B8 B2 -37.47(8) . . . . ?
B1 C7 B8 B7 103.83(9) . . . . ?
B1 C7 B8 B9 1.86(10) . . . . ?
B1 C7 B8 B10 64.16(10) . . . . ?
B1 B2 B8 C7 33.82(7) . . . . ?
B1 B2 B8 B7 -0.42(10) . . . . ?
B1 B2 B8 B9 -101.05(8) . . . . ?
B1 B2 B8 B10 -63.55(9) . . . . ?
B1 B2 B9 C1 -34.28(7) . . . . ?
B1 B2 B9 B5 -0.66(10) . . . . ?
B1 B2 B9 B8 100.61(8) . . . . ?
B1 B2 B9 B10 62.81(10) . . . . ?
B1 B3 B4 C7 38.70(7) . . . . ?
B1 B3 B4 B6 137.69(8) . . . . ?
B1 B3 B4 B7 100.28(8) . . . . ?
B1 B3 B5 C1 33.94(7) . . . . ?
B1 B3 B5 B6 -100.70(8) . . . . ?
B1 B3 B5 B9 0.00(10) . . . . ?
B1 B3 B5 B10 -63.15(10) . . . . ?
B1 B3 B6 B4 -37.64(7) . . . . ?
B1 B3 B6 B5 100.37(8) . . . . ?
B1 B3 B6 B7 -0.04(10) . . . . ?
B1 B3 B6 B10 63.15(10) . . . . ?
B1 B4 B6 B3 37.53(7) . . . . ?
B1 B4 B6 B5 -0.13(10) . . . . ?
B1 B4 B6 B7 -100.40(8) . . . . ?
B1 B4 B6 B10 -63.39(10) . . . . ?
B1 B4 B7 C7 -33.80(7) . . . . ?
B1 B4 B7 B6 100.40(8) . . . . ?
B1 B4 B7 B8 -0.77(10) . . . . ?
B1 B4 B7 B10 62.86(10) . . . . ?
B2 C1 C2 C3 -83.80(12) . . . . ?
B2 C1 C2 C6 96.43(11) . . . . ?
B2 C1 B1 C7 40.00(7) . . . . ?
B2 C1 B1 B3 141.91(8) . . . . ?
B2 C1 B1 B4 101.99(8) . . . . ?
B2 C1 B3 B1 -36.92(8) . . . . ?
B2 C1 B3 B4 2.33(10) . . . . ?
B2 C1 B3 B5 104.48(9) . . . . ?
B2 C1 B3 B6 64.87(10) . . . . ?
B2 C1 B5 B3 -105.68(8) . . . . ?
B2 C1 B5 B6 -66.07(10) . . . . ?
B2 C1 B5 B9 36.18(8) . . . . ?
B2 C1 B5 B10 -3.18(10) . . . . ?
B2 C1 B9 B5 -141.89(8) . . . . ?
B2 C1 B9 B8 -39.54(7) . . . . ?
B2 C1 B9 B10 -102.29(8) . . . . ?
B2 C7 C8 C9 -48.00(13) . . . . ?
B2 C7 C8 C12 131.15(10) . . . . ?
B2 C7 B1 C1 -40.02(7) . . . . ?
B2 C7 B1 B3 -101.82(8) . . . . ?
B2 C7 B1 B4 -142.01(8) . . . . ?
B2 C7 B4 B1 36.98(8) . . . . ?
B2 C7 B4 B3 -2.39(10) . . . . ?
B2 C7 B4 B6 -64.57(10) . . . . ?
B2 C7 B4 B7 -104.44(9) . . . . ?
B2 C7 B7 B4 105.83(8) . . . . ?
B2 C7 B7 B6 65.69(10) . . . . ?
B2 C7 B7 B8 -36.97(8) . . . . ?
B2 C7 B7 B10 2.69(10) . . . . ?
B2 C7 B8 B7 141.30(8) . . . . ?
B2 C7 B8 B9 39.33(7) . . . . ?
B2 C7 B8 B10 101.63(8) . . . . ?
B2 B1 B3 C1 33.63(7) . . . . ?
B2 B1 B3 B4 -101.37(8) . . . . ?
B2 B1 B3 B5 -0.40(10) . . . . ?
B2 B1 B3 B6 -63.57(9) . . . . ?
B2 B1 B4 C7 -33.57(7) . . . . ?
B2 B1 B4 B3 101.11(8) . . . . ?
B2 B1 B4 B6 63.48(9) . . . . ?
B2 B1 B4 B7 0.50(10) . . . . ?
B2 B8 B9 C1 38.72(7) . . . . ?
B2 B8 B9 B5 100.28(8) . . . . ?
B2 B8 B9 B10 137.92(8) . . . . ?
B2 B8 B10 B5 0.26(10) . . . . ?
B2 B8 B10 B6 63.39(10) . . . . ?
B2 B8 B10 B7 100.42(8) . . . . ?
B2 B8 B10 B9 -37.44(7) . . . . ?
B2 B9 B10 B5 -100.22(8) . . . . ?
B2 B9 B10 B6 -62.99(10) . . . . ?
B2 B9 B10 B7 0.04(10) . . . . ?
B2 B9 B10 B8 37.73(7) . . . . ?
B3 C1 C2 C3 132.90(10) . . . . ?
B3 C1 C2 C6 -46.87(13) . . . . ?
B3 C1 B1 C7 -101.92(8) . . . . ?
B3 C1 B1 B2 -141.91(8) . . . . ?
B3 C1 B1 B4 -39.92(7) . . . . ?
B3 C1 B2 C7 -3.64(10) . . . . ?
B3 C1 B2 B1 36.37(7) . . . . ?
B3 C1 B2 B8 -65.06(9) . . . . ?
B3 C1 B2 B9 -104.75(8) . . . . ?
B3 C1 B5 B6 39.61(7) . . . . ?
B3 C1 B5 B9 141.86(8) . . . . ?
B3 C1 B5 B10 102.51(8) . . . . ?
B3 C1 B9 B2 105.40(8) . . . . ?
B3 C1 B9 B5 -36.49(8) . . . . ?
B3 C1 B9 B8 65.85(10) . . . . ?
B3 C1 B9 B10 3.10(10) . . . . ?
B3 B1 B2 C1 -34.17(7) . . . . ?
B3 B1 B2 C7 98.36(8) . . . . ?
B3 B1 B2 B8 64.12(9) . . . . ?
B3 B1 B2 B9 0.66(10) . . . . ?
B3 B1 B4 C7 -134.68(8) . . . . ?
B3 B1 B4 B6 -37.63(7) . . . . ?
B3 B1 B4 B7 -100.61(8) . . . . ?
B3 B4 B6 B5 -37.66(7) . . . . ?
B3 B4 B6 B7 -137.93(8) . . . . ?
B3 B4 B6 B10 -100.91(8) . . . . ?
B3 B4 B7 C7 -96.72(8) . . . . ?
B3 B4 B7 B6 37.48(7) . . . . ?
B3 B4 B7 B8 -63.69(10) . . . . ?
B3 B4 B7 B10 -0.06(10) . . . . ?
B3 B5 B6 B4 37.51(7) . . . . ?
B3 B5 B6 B7 100.94(8) . . . . ?
B3 B5 B6 B10 138.31(8) . . . . ?
B3 B5 B9 C1 33.90(7) . . . . ?
B3 B5 B9 B2 0.41(10) . . . . ?
B3 B5 B9 B8 -63.15(10) . . . . ?
B3 B5 B9 B10 -100.91(8) . . . . ?
B3 B5 B10 B6 -37.28(7) . . . . ?
B3 B5 B10 B7 0.00(10) . . . . ?
B3 B5 B10 B8 63.51(10) . . . . ?
B3 B5 B10 B9 100.96(8) . . . . ?
B3 B6 B7 C7 2.13(10) . . . . ?
B3 B6 B7 B4 -37.53(7) . . . . ?
B3 B6 B7 B8 63.70(10) . . . . ?
B3 B6 B7 B10 100.98(8) . . . . ?
B3 B6 B10 B5 37.42(7) . . . . ?
B3 B6 B10 B7 -100.53(8) . . . . ?
B3 B6 B10 B8 -63.25(10) . . . . ?
B3 B6 B10 B9 -0.08(10) . . . . ?
B4 C7 C8 C9 95.46(11) . . . . ?
B4 C7 C8 C12 -85.39(12) . . . . ?
B4 C7 B1 C1 101.99(8) . . . . ?
B4 C7 B1 B2 142.01(8) . . . . ?
B4 C7 B1 B3 40.19(7) . . . . ?
B4 C7 B2 C1 3.67(10) . . . . ?
B4 C7 B2 B1 -36.40(8) . . . . ?
B4 C7 B2 B8 105.14(9) . . . . ?
B4 C7 B2 B9 65.51(10) . . . . ?
B4 C7 B7 B6 -40.14(7) . . . . ?
B4 C7 B7 B8 -142.80(8) . . . . ?
B4 C7 B7 B10 -103.14(8) . . . . ?
B4 C7 B8 B2 -105.73(8) . . . . ?
B4 C7 B8 B7 35.58(8) . . . . ?
B4 C7 B8 B9 -66.40(9) . . . . ?
B4 C7 B8 B10 -4.10(10) . . . . ?
B4 B1 B2 C1 -98.34(8) . . . . ?
B4 B1 B2 C7 34.19(7) . . . . ?
B4 B1 B2 B8 -0.05(10) . . . . ?
B4 B1 B2 B9 -63.51(9) . . . . ?
B4 B1 B3 C1 135.01(8) . . . . ?
B4 B1 B3 B5 100.97(8) . . . . ?
B4 B1 B3 B6 37.80(7) . . . . ?
B4 B3 B5 C1 97.05(8) . . . . ?
B4 B3 B5 B6 -37.59(7) . . . . ?
B4 B3 B5 B9 63.11(10) . . . . ?
B4 B3 B5 B10 -0.04(10) . . . . ?
B4 B3 B6 B5 138.01(8) . . . . ?
B4 B3 B6 B7 37.60(7) . . . . ?
B4 B3 B6 B10 100.79(8) . . . . ?
B4 B6 B7 C7 39.66(7) . . . . ?
B4 B6 B7 B8 101.23(8) . . . . ?
B4 B6 B7 B10 138.51(8) . . . . ?
B4 B6 B10 B5 100.80(8) . . . . ?
B4 B6 B10 B7 -37.15(7) . . . . ?
B4 B6 B10 B8 0.13(10) . . . . ?
B4 B6 B10 B9 63.30(10) . . . . ?
B4 B7 B8 C7 -33.21(7) . . . . ?
B4 B7 B8 B2 0.74(10) . . . . ?
B4 B7 B8 B9 63.83(10) . . . . ?
B4 B7 B8 B10 101.38(9) . . . . ?
B4 B7 B10 B5 0.04(10) . . . . ?
B4 B7 B10 B6 37.35(7) . . . . ?
B4 B7 B10 B8 -101.07(8) . . . . ?
B4 B7 B10 B9 -63.58(10) . . . . ?
B5 C1 C2 C3 60.65(13) . . . . ?
B5 C1 C2 C6 -119.11(10) . . . . ?
B5 C1 B1 C7 -65.19(9) . . . . ?
B5 C1 B1 B2 -105.19(8) . . . . ?
B5 C1 B1 B3 36.73(8) . . . . ?
B5 C1 B1 B4 -3.20(10) . . . . ?
B5 C1 B2 C7 64.78(9) . . . . ?
B5 C1 B2 B1 104.79(8) . . . . ?
B5 C1 B2 B8 3.36(10) . . . . ?
B5 C1 B2 B9 -36.34(8) . . . . ?
B5 C1 B3 B1 -141.40(8) . . . . ?
B5 C1 B3 B4 -102.15(8) . . . . ?
B5 C1 B3 B6 -39.61(7) . . . . ?
B5 C1 B9 B2 141.89(8) . . . . ?
B5 C1 B9 B8 102.34(8) . . . . ?
B5 C1 B9 B10 39.59(7) . . . . ?
B5 B3 B4 C7 -61.52(9) . . . . ?
B5 B3 B4 B1 -100.22(8) . . . . ?
B5 B3 B4 B6 37.47(7) . . . . ?
B5 B3 B4 B7 0.06(10) . . . . ?
B5 B3 B6 B4 -138.01(8) . . . . ?
B5 B3 B6 B7 -100.41(8) . . . . ?
B5 B3 B6 B10 -37.22(7) . . . . ?
B5 B6 B7 C7 -61.46(9) . . . . ?
B5 B6 B7 B4 -101.12(8) . . . . ?
B5 B6 B7 B8 0.10(10) . . . . ?
B5 B6 B7 B10 37.39(7) . . . . ?
B5 B6 B10 B7 -137.95(8) . . . . ?
B5 B6 B10 B8 -100.67(8) . . . . ?
B5 B6 B10 B9 -37.50(7) . . . . ?
B5 B9 B10 B6 37.23(7) . . . . ?
B5 B9 B10 B7 100.26(9) . . . . ?
B5 B9 B10 B8 137.96(8) . . . . ?
B6 B3 B4 C7 -99.00(8) . . . . ?
B6 B3 B4 B1 -137.69(8) . . . . ?
B6 B3 B4 B7 -37.41(7) . . . . ?
B6 B3 B5 C1 134.64(8) . . . . ?
B6 B3 B5 B9 100.70(8) . . . . ?
B6 B3 B5 B10 37.55(7) . . . . ?
B6 B4 B7 C7 -134.20(8) . . . . ?
B6 B4 B7 B8 -101.17(8) . . . . ?
B6 B4 B7 B10 -37.54(7) . . . . ?
B6 B5 B9 C1 97.25(8) . . . . ?
B6 B5 B9 B2 63.76(10) . . . . ?
B6 B5 B9 B8 0.20(10) . . . . ?
B6 B5 B9 B10 -37.56(7) . . . . ?
B6 B5 B10 B7 37.28(7) . . . . ?
B6 B5 B10 B8 100.79(8) . . . . ?
B6 B5 B10 B9 138.24(8) . . . . ?
B6 B7 B8 C7 -97.02(8) . . . . ?
B6 B7 B8 B2 -63.07(10) . . . . ?
B6 B7 B8 B9 0.02(10) . . . . ?
B6 B7 B8 B10 37.57(8) . . . . ?
B6 B7 B10 B5 -37.31(7) . . . . ?
B6 B7 B10 B8 -138.42(8) . . . . ?
B6 B7 B10 B9 -100.93(8) . . . . ?
B7 C7 C8 C9 168.72(9) . . . . ?
B7 C7 C8 C12 -12.13(14) . . . . ?
B7 C7 B1 C1 65.46(9) . . . . ?
B7 C7 B1 B2 105.47(8) . . . . ?
B7 C7 B1 B3 3.65(10) . . . . ?
B7 C7 B1 B4 -36.54(8) . . . . ?
B7 C7 B2 C1 -64.51(9) . . . . ?
B7 C7 B2 B1 -104.58(8) . . . . ?
B7 C7 B2 B8 36.95(8) . . . . ?
B7 C7 B2 B9 -2.67(10) . . . . ?
B7 C7 B4 B1 141.42(8) . . . . ?
B7 C7 B4 B3 102.05(8) . . . . ?
B7 C7 B4 B6 39.87(7) . . . . ?
B7 C7 B8 B2 -141.30(8) . . . . ?
B7 C7 B8 B9 -101.98(8) . . . . ?
B7 C7 B8 B10 -39.68(7) . . . . ?
B7 B4 B6 B3 137.93(8) . . . . ?
B7 B4 B6 B5 100.27(8) . . . . ?
B7 B4 B6 B10 37.01(7) . . . . ?
B7 B6 B10 B5 137.95(8) . . . . ?
B7 B6 B10 B8 37.27(7) . . . . ?
B7 B6 B10 B9 100.45(9) . . . . ?
B7 B8 B9 C1 -61.69(9) . . . . ?
B7 B8 B9 B2 -100.41(8) . . . . ?
B7 B8 B9 B5 -0.13(10) . . . . ?
B7 B8 B9 B10 37.51(7) . . . . ?
B7 B8 B10 B5 -100.16(9) . . . . ?
B7 B8 B10 B6 -37.03(7) . . . . ?
B7 B8 B10 B9 -137.86(8) . . . . ?
B8 C7 C8 C9 -118.69(10) . . . . ?
B8 C7 C8 C12 60.46(12) . . . . ?
B8 C7 B1 C1 -2.95(10) . . . . ?
B8 C7 B1 B2 37.07(8) . . . . ?
B8 C7 B1 B3 -64.76(10) . . . . ?
B8 C7 B1 B4 -104.94(9) . . . . ?
B8 C7 B2 C1 -101.47(8) . . . . ?
B8 C7 B2 B1 -141.54(8) . . . . ?
B8 C7 B2 B9 -39.63(7) . . . . ?
B8 C7 B4 B1 105.72(8) . . . . ?
B8 C7 B4 B3 66.35(9) . . . . ?
B8 C7 B4 B6 4.17(10) . . . . ?
B8 C7 B4 B7 -35.70(8) . . . . ?
B8 C7 B7 B4 142.80(8) . . . . ?
B8 C7 B7 B6 102.66(8) . . . . ?
B8 C7 B7 B10 39.65(7) . . . . ?
B8 B2 B9 C1 -134.89(8) . . . . ?
B8 B2 B9 B5 -101.27(8) . . . . ?
B8 B2 B9 B10 -37.80(7) . . . . ?
B8 B7 B10 B5 101.11(8) . . . . ?
B8 B7 B10 B6 138.42(8) . . . . ?
B8 B7 B10 B9 37.49(7) . . . . ?
B8 B9 B10 B5 -137.96(8) . . . . ?
B8 B9 B10 B6 -100.72(8) . . . . ?
B8 B9 B10 B7 -37.69(8) . . . . ?
B9 C1 C2 C3 -12.16(14) . . . . ?
B9 C1 C2 C6 168.07(9) . . . . ?
B9 C1 B1 C7 2.98(10) . . . . ?
B9 C1 B1 B2 -37.01(8) . . . . ?
B9 C1 B1 B3 104.90(8) . . . . ?
B9 C1 B1 B4 64.98(10) . . . . ?
B9 C1 B2 C7 101.12(8) . . . . ?
B9 C1 B2 B1 141.12(8) . . . . ?
B9 C1 B2 B8 39.70(7) . . . . ?
B9 C1 B3 B1 -104.93(8) . . . . ?
B9 C1 B3 B4 -65.68(9) . . . . ?
B9 C1 B3 B5 36.47(8) . . . . ?
B9 C1 B3 B6 -3.15(10) . . . . ?
B9 C1 B5 B3 -141.86(8) . . . . ?
B9 C1 B5 B6 -102.25(8) . . . . ?
B9 C1 B5 B10 -39.36(7) . . . . ?
B9 B2 B8 C7 134.87(8) . . . . ?
B9 B2 B8 B7 100.63(8) . . . . ?
B9 B2 B8 B10 37.50(7) . . . . ?
B9 B5 B6 B3 -101.13(8) . . . . ?
B9 B5 B6 B4 -63.62(10) . . . . ?
B9 B5 B6 B7 -0.19(10) . . . . ?
B9 B5 B6 B10 37.18(7) . . . . ?
B9 B5 B10 B6 -138.24(8) . . . . ?
B9 B5 B10 B7 -100.96(8) . . . . ?
B9 B5 B10 B8 -37.45(7) . . . . ?
B9 B8 B10 B5 37.71(7) . . . . ?
B9 B8 B10 B6 100.83(8) . . . . ?
B9 B8 B10 B7 137.86(8) . . . . ?
B10 B5 B6 B3 -138.31(8) . . . . ?
B10 B5 B6 B4 -100.80(8) . . . . ?
B10 B5 B6 B7 -37.37(8) . . . . ?
B10 B5 B9 C1 134.81(8) . . . . ?
B10 B5 B9 B2 101.32(8) . . . . ?
B10 B5 B9 B8 37.76(7) . . . . ?
B10 B6 B7 C7 -98.85(8) . . . . ?
B10 B6 B7 B4 -138.51(8) . . . . ?
B10 B6 B7 B8 -37.29(7) . . . . ?
B10 B7 B8 C7 -134.59(8) . . . . ?
B10 B7 B8 B2 -100.64(8) . . . . ?
B10 B7 B8 B9 -37.55(7) . . . . ?
B10 B8 B9 C1 -99.21(8) . . . . ?
B10 B8 B9 B2 -137.92(8) . . . . ?
B10 B8 B9 B5 -37.65(8) . . . . ?

_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 3.195
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjk22_s2572_sn938_2
_database_code_depnum_ccdc_archive 'CCDC 2449440'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2023-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 B10 N2'
_chemical_formula_sum            'C12 H18 B10 N2'
_chemical_formula_weight         298.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H20N2B10
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.96970(10)
_cell_length_b                   10.5301(2)
_cell_length_c                   9.62270(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.1280(10)
_cell_angle_gamma                90
_cell_volume                     775.77(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.2700
_cell_measurement_theta_min      5.7620
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             308
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0330
-1 0 0 0.0132
0 -7 1 0.0953
1 2 -6 0.0691
1 -7 -1 0.0784
0 -1 6 0.0802
-1 4 5 0.0547

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0004 0.0002 -0.0003 0.1940 0.0468 0.0260
-1.0004 -0.0002 0.0003 -0.1940 -0.0468 -0.0260
-0.0500 -6.6650 1.3553 -0.0726 -0.0285 0.9970
1.2759 2.1000 -5.9420 0.2486 -0.8213 -0.5136
0.7969 -6.7471 -0.5687 0.0843 -0.3020 0.9496
-0.4847 -0.5193 6.1181 -0.0785 0.9447 0.3183
-0.6737 4.3247 4.8052 -0.0706 0.9020 -0.4259

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.492
_diffrn_reflns_theta_min         5.779
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  43.00   1.00    1.00    --  -40.07  19.00 120.00   48
  2  ω   -116.00  -9.00   1.00    1.00    --  -40.07 -57.00 -30.00  107
  3  ω     -5.00  43.00   1.00    1.00    --  -40.07  19.00 -90.00   48
  4  ω     61.00 131.00   1.00    1.00    --   40.07 178.00 -60.00   70
  5  ω     28.00  57.00   1.00    4.00    --  107.62 -30.00 -30.00   29
  6  ω     31.00  93.00   1.00    4.00    --  107.62 -61.00-120.00   62
  7  ω     31.00  93.00   1.00    4.00    --  107.62 -61.00 150.00   62
  8  ω     28.00  57.00   1.00    4.00    --  107.62 -30.00  30.00   29
  9  ω     31.00 109.00   1.00    4.00    --  107.62-112.00-180.00   78
 10  ω     23.00 106.00   1.00    4.00    --  107.62 -95.00-120.00   83
 11  ω     31.00  72.00   1.00    4.00    --  107.62 -45.00  60.00   41
 12  ω     78.00 178.00   1.00    4.00    --  107.62  45.00 150.00  100
 13  ω     31.00  72.00   1.00    4.00    --  107.62 -45.00   0.00   41
 14  ω     31.00  72.00   1.00    4.00    --  107.62 -45.00-150.00   41
 15  ω     -5.00  43.00   1.00    1.00    --  -40.07  19.00  90.00   48
 16  ω     61.00 131.00   1.00    1.00    --   40.07 178.00 120.00   70
 17  ω     31.00  93.00   1.00    4.00    --  107.62 -61.00  30.00   62
 18  ω     74.00 178.00   1.00    4.00    --  107.62  30.00-120.00  104
 19  ω     76.00 178.00   1.00    4.00    --  107.62  61.00  90.00  102
 20  ω     78.00 178.00   1.00    4.00    --  107.62  45.00  60.00  100
 21  ω     30.00 178.00   1.00    4.00    --  107.62  15.00  30.00  148
 22  ω     76.00 178.00   1.00    4.00    --  107.62  61.00-180.00  102
 23  ω     78.00 153.00   1.00    4.00    --  107.62  45.00 -90.00   75
 24  ω     31.00 109.00   1.00    4.00    --  107.62-112.00  30.00   78
 25  ω     -5.00  43.00   1.00    1.00    --  -40.07  19.00  60.00   48
 26  ω    -21.00  37.00   1.00    1.00    --  -40.07  38.00-180.00   58
 27  ω     76.00 170.00   1.00    4.00    --  107.62  61.00  60.00   94
 28  ω     76.00 176.00   1.00    4.00    --  107.62  61.00 -60.00  100
 29  ω     76.00 176.00   1.00    4.00    --  107.62  61.00 -30.00  100
 30  ω     76.00 126.00   1.00    4.00    --  107.62  61.00 150.00   50
 31  ω     76.00 148.00   1.00    4.00    --  107.62  61.00  30.00   72
 32  ω     78.00 178.00   1.00    4.00    --  107.62  45.00-120.00  100
 33  ω     78.00 128.00   1.00    4.00    --  107.62  45.00 -60.00   50
 34  ω     76.00 176.00   1.00    4.00    --  107.62  61.00-120.00  100
 35  ω     76.00 176.00   1.00    4.00    --  107.62  61.00-150.00  100
 36  ω     31.00  72.00   1.00    4.00    --  107.62 -45.00 -90.00   41
 37  ω     78.00 137.00   1.00    4.00    --  107.62  45.00  90.00   59
 38  ω     78.00 178.00   1.00    4.00    --  107.62  45.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1939622000
_diffrn_orient_matrix_UB_12      0.0101338000
_diffrn_orient_matrix_UB_13      0.0033915000
_diffrn_orient_matrix_UB_21      0.0468337000
_diffrn_orient_matrix_UB_22      0.0367080000
_diffrn_orient_matrix_UB_23      0.1612423000
_diffrn_orient_matrix_UB_31      0.0259863000
_diffrn_orient_matrix_UB_32      -0.1412145000
_diffrn_orient_matrix_UB_33      0.0421010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1441
_reflns_number_total             1524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+0.1720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          
;
Non-hydrogen atoms were refined anisotropically.
All hydrogen atoms were located from the difference map
and their positions and Uiso values were refined freely.
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.05412(11) 0.61733(9) 0.87964(10) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.38532(12) 0.53219(9) 0.60376(10) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.27081(12) 0.56219(10) 0.70109(10) 0.0186(2) Uani 1 1 d . . . . .
C3 C 0.27655(14) 0.48925(11) 0.82283(11) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.3528(18) 0.4211(14) 0.8509(15) 0.028(3) Uiso 1 1 d . . . . .
C4 C 0.16681(15) 0.52005(11) 0.90769(11) 0.0256(3) Uani 1 1 d . . . . .
H4 H 0.163(2) 0.4684(15) 0.9884(16) 0.035(4) Uiso 1 1 d . . . . .
C5 C 0.04955(13) 0.68589(10) 0.76205(11) 0.0227(3) Uani 1 1 d . . . . .
H5 H -0.0297(18) 0.7540(14) 0.7432(14) 0.023(3) Uiso 1 1 d . . . . .
C6 C 0.15295(13) 0.66244(10) 0.66985(11) 0.0207(3) Uani 1 1 d . . . . .
H6 H 0.1409(18) 0.7166(14) 0.5888(15) 0.028(3) Uiso 1 1 d . . . . .
B1 B 0.59688(14) 0.58898(11) 0.64769(12) 0.0185(3) Uani 1 1 d . . . . .
H1 H 0.6428(17) 0.6439(13) 0.7419(14) 0.023(3) Uiso 1 1 d . . . . .
B2 B 0.55272(14) 0.42399(11) 0.66096(12) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.5763(18) 0.3790(13) 0.7624(14) 0.028(3) Uiso 1 1 d . . . . .
B3 B 0.35967(14) 0.38544(11) 0.52116(12) 0.0184(3) Uani 1 1 d . . . . .
H3A H 0.2673(17) 0.3205(13) 0.5424(14) 0.027(3) Uiso 1 1 d . . . . .
B4 B 0.28529(14) 0.52670(11) 0.42048(11) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.1497(17) 0.5470(12) 0.3818(14) 0.024(3) Uiso 1 1 d . . . . .
B5 B 0.43216(14) 0.65204(10) 0.49807(11) 0.0179(3) Uani 1 1 d . . . . .
H5A H 0.3852(18) 0.7449(14) 0.5025(14) 0.028(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 C4 1.3395(15) . ?
N1 C5 1.3342(15) . ?
C1 C2 1.5116(13) . ?
C1 B1 1.7271(14) . ?
C1 B2 1.7243(14) . ?
C1 B3 1.7237(14) . ?
C1 B4 1.7228(14) . ?
C1 B5 1.7255(14) . ?
C2 C3 1.3909(15) . ?
C2 C6 1.3893(15) . ?
C3 H3 0.931(15) . ?
C3 C4 1.3905(15) . ?
C4 H4 0.956(16) . ?
C5 H5 0.939(14) . ?
C5 C6 1.3905(14) . ?
C6 H6 0.950(14) . ?
B1 H1 1.052(13) . ?
B1 B2 1.7843(16) . ?
B1 B3 1.7735(15) 3_666 ?
B1 B4 1.7715(15) 3_666 ?
B1 B5 1.7853(15) . ?
B2 H2 1.053(14) . ?
B2 B3 1.7865(16) . ?
B2 B4 1.7642(15) 3_666 ?
B2 B5 1.7606(15) 3_666 ?
B3 H3A 1.065(14) . ?
B3 B4 1.7842(15) . ?
B3 B5 1.7644(15) 3_666 ?
B4 H4A 1.062(13) . ?
B4 B5 1.7844(15) . ?
B5 H5A 1.052(15) . ?

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
C5 N1 C4 116.33(9) . . ?
C2 C1 B1 119.50(8) . . ?
C2 C1 B2 119.15(8) . . ?
C2 C1 B3 117.28(8) . . ?
C2 C1 B4 117.00(8) . . ?
C2 C1 B5 118.63(8) . . ?
B2 C1 B1 62.26(6) . . ?
B2 C1 B5 113.36(7) . . ?
B3 C1 B1 113.95(7) . . ?
B3 C1 B2 62.41(6) . . ?
B3 C1 B5 113.66(7) . . ?
B4 C1 B1 113.88(7) . . ?
B4 C1 B2 113.68(7) . . ?
B4 C1 B3 62.35(6) . . ?
B4 C1 B5 62.33(6) . . ?
B5 C1 B1 62.27(6) . . ?
C3 C2 C1 121.48(9) . . ?
C6 C2 C1 120.86(9) . . ?
C6 C2 C3 117.64(9) . . ?
C2 C3 H3 122.4(9) . . ?
C4 C3 C2 119.14(10) . . ?
C4 C3 H3 118.4(9) . . ?
N1 C4 C3 123.77(10) . . ?
N1 C4 H4 115.3(9) . . ?
C3 C4 H4 120.8(9) . . ?
N1 C5 H5 115.8(8) . . ?
N1 C5 C6 124.31(10) . . ?
C6 C5 H5 119.9(8) . . ?
C2 C6 C5 118.80(10) . . ?
C2 C6 H6 122.8(8) . . ?
C5 C6 H6 118.4(8) . . ?
C1 B1 H1 118.9(7) . . ?
C1 B1 B2 58.79(6) . . ?
C1 B1 B3 104.72(7) . 3_666 ?
C1 B1 B4 104.66(7) . 3_666 ?
C1 B1 B5 58.82(6) . . ?
B2 B1 H1 120.1(7) . . ?
B2 B1 B5 107.72(7) . . ?
B3 B1 H1 126.6(7) 3_666 . ?
B3 B1 B2 107.82(8) 3_666 . ?
B3 B1 B5 59.44(6) 3_666 . ?
B4 B1 H1 127.2(7) 3_666 . ?
B4 B1 B2 59.49(6) 3_666 . ?
B4 B1 B3 60.44(6) 3_666 3_666 ?
B4 B1 B5 107.69(7) 3_666 . ?
B5 B1 H1 119.5(7) . . ?
C1 B2 B1 58.95(6) . . ?
C1 B2 H2 121.1(8) . . ?
C1 B2 B3 58.78(6) . . ?
C1 B2 B4 105.10(7) . 3_666 ?
C1 B2 B5 104.88(7) . 3_666 ?
B1 B2 H2 121.0(8) . . ?
B1 B2 B3 108.24(7) . . ?
B3 B2 H2 119.4(8) . . ?
B4 B2 B1 59.89(6) 3_666 . ?
B4 B2 H2 125.4(8) 3_666 . ?
B4 B2 B3 108.41(7) 3_666 . ?
B5 B2 B1 108.55(7) 3_666 . ?
B5 B2 H2 124.3(8) 3_666 . ?
B5 B2 B3 59.65(6) 3_666 . ?
B5 B2 B4 60.83(6) 3_666 3_666 ?
C1 B3 B1 104.95(7) . 3_666 ?
C1 B3 B2 58.81(6) . . ?
C1 B3 H3A 119.1(7) . . ?
C1 B3 B4 58.80(6) . . ?
C1 B3 B5 104.73(7) . 3_666 ?
B1 B3 B2 107.99(7) 3_666 . ?
B1 B3 H3A 126.5(7) 3_666 . ?
B1 B3 B4 59.73(6) 3_666 . ?
B2 B3 H3A 119.9(7) . . ?
B4 B3 B2 107.83(8) . . ?
B4 B3 H3A 119.7(7) . . ?
B5 B3 B1 60.61(6) 3_666 3_666 ?
B5 B3 B2 59.44(6) 3_666 . ?
B5 B3 H3A 126.6(7) 3_666 . ?
B5 B3 B4 108.04(7) 3_666 . ?
C1 B4 B1 105.07(7) . 3_666 ?
C1 B4 B2 104.90(7) . 3_666 ?
C1 B4 B3 58.85(6) . . ?
C1 B4 H4A 119.2(7) . . ?
C1 B4 B5 58.91(6) . . ?
B1 B4 B3 59.84(6) 3_666 . ?
B1 B4 H4A 126.9(7) 3_666 . ?
B1 B4 B5 108.06(7) 3_666 . ?
B2 B4 B1 60.62(6) 3_666 3_666 ?
B2 B4 B3 108.23(8) 3_666 . ?
B2 B4 H4A 125.7(7) 3_666 . ?
B2 B4 B5 59.48(6) 3_666 . ?
B3 B4 H4A 120.7(7) . . ?
B3 B4 B5 108.01(7) . . ?
B5 B4 H4A 118.9(7) . . ?
C1 B5 B1 58.91(6) . . ?
C1 B5 B2 104.95(7) . 3_666 ?
C1 B5 B3 105.18(7) . 3_666 ?
C1 B5 B4 58.76(6) . . ?
C1 B5 H5A 121.2(7) . . ?
B1 B5 H5A 120.2(7) . . ?
B2 B5 B1 108.62(7) 3_666 . ?
B2 B5 B3 60.90(6) 3_666 3_666 ?
B2 B5 B4 59.69(6) 3_666 . ?
B2 B5 H5A 124.7(7) 3_666 . ?
B3 B5 B1 59.95(6) 3_666 . ?
B3 B5 B4 108.50(8) 3_666 . ?
B3 B5 H5A 124.6(8) 3_666 . ?
B4 B5 B1 108.19(7) . . ?
B4 B5 H5A 120.3(7) . . ?

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
N1 C5 C6 C2 -0.64(16) . . . . ?
C1 C2 C3 C4 -179.20(9) . . . . ?
C1 C2 C6 C5 179.58(9) . . . . ?
C1 B1 B2 B3 33.33(7) . . . . ?
C1 B1 B2 B4 134.47(7) . . . 3_666 ?
C1 B1 B2 B5 96.55(8) . . . 3_666 ?
C1 B1 B5 B2 -96.59(8) . . . 3_666 ?
C1 B1 B5 B3 -134.61(8) . . . 3_666 ?
C1 B1 B5 B4 -33.32(7) . . . . ?
C1 B2 B3 B1 96.92(8) . . . 3_666 ?
C1 B2 B3 B4 33.81(7) . . . . ?
C1 B2 B3 B5 134.65(7) . . . 3_666 ?
C1 B3 B4 B1 134.65(8) . . . 3_666 ?
C1 B3 B4 B2 96.74(8) . . . 3_666 ?
C1 B3 B4 B5 33.81(7) . . . . ?
C1 B4 B5 B1 33.38(7) . . . . ?
C1 B4 B5 B2 134.75(8) . . . 3_666 ?
C1 B4 B5 B3 96.90(8) . . . 3_666 ?
C2 C1 B1 B2 109.56(9) . . . . ?
C2 C1 B1 B3 -148.27(9) . . . 3_666 ?
C2 C1 B1 B4 149.02(9) . . . 3_666 ?
C2 C1 B1 B5 -108.93(9) . . . . ?
C2 C1 B2 B1 -110.10(9) . . . . ?
C2 C1 B2 B3 107.50(9) . . . . ?
C2 C1 B2 B4 -149.85(8) . . . 3_666 ?
C2 C1 B2 B5 146.94(8) . . . 3_666 ?
C2 C1 B3 B1 147.34(8) . . . 3_666 ?
C2 C1 B3 B2 -110.42(9) . . . . ?
C2 C1 B3 B4 107.85(9) . . . . ?
C2 C1 B3 B5 -149.73(8) . . . 3_666 ?
C2 C1 B4 B1 -147.86(9) . . . 3_666 ?
C2 C1 B4 B2 149.15(8) . . . 3_666 ?
C2 C1 B4 B3 -108.29(9) . . . . ?
C2 C1 B4 B5 109.87(9) . . . . ?
C2 C1 B5 B1 110.29(9) . . . . ?
C2 C1 B5 B2 -146.71(8) . . . 3_666 ?
C2 C1 B5 B3 149.97(8) . . . 3_666 ?
C2 C1 B5 B4 -107.32(9) . . . . ?
C2 C3 C4 N1 -0.18(17) . . . . ?
C3 C2 C6 C5 0.97(15) . . . . ?
C4 N1 C5 C6 -0.13(15) . . . . ?
C5 N1 C4 C3 0.54(16) . . . . ?
C6 C2 C3 C4 -0.59(15) . . . . ?
B1 C1 C2 C3 -84.31(12) . . . . ?
B1 C1 C2 C6 97.12(11) . . . . ?
B1 C1 B2 B3 -142.40(7) . . . . ?
B1 C1 B2 B4 -39.75(7) . . . 3_666 ?
B1 C1 B2 B5 -102.96(8) . . . 3_666 ?
B1 C1 B3 B1 -66.02(10) . . . 3_666 ?
B1 C1 B3 B2 36.22(7) . . . . ?
B1 C1 B3 B4 -105.51(8) . . . . ?
B1 C1 B3 B5 -3.08(10) . . . 3_666 ?
B1 C1 B4 B1 66.05(10) . . . 3_666 ?
B1 C1 B4 B2 3.06(10) . . . 3_666 ?
B1 C1 B4 B3 105.62(8) . . . . ?
B1 C1 B4 B5 -36.22(7) . . . . ?
B1 C1 B5 B2 103.00(8) . . . 3_666 ?
B1 C1 B5 B3 39.68(7) . . . 3_666 ?
B1 C1 B5 B4 142.38(8) . . . . ?
B1 B2 B3 C1 -33.40(7) . . . . ?
B1 B2 B3 B1 63.52(10) . . . 3_666 ?
B1 B2 B3 B4 0.42(10) . . . . ?
B1 B2 B3 B5 101.25(8) . . . 3_666 ?
B1 B3 B4 C1 -134.65(8) 3_666 . . . ?
B1 B3 B4 B2 -37.91(7) 3_666 . . 3_666 ?
B1 B3 B4 B5 -100.84(8) 3_666 . . . ?
B1 B4 B5 C1 -97.05(8) 3_666 . . . ?
B1 B4 B5 B1 -63.67(10) 3_666 . . . ?
B1 B4 B5 B2 37.70(7) 3_666 . . 3_666 ?
B1 B4 B5 B3 -0.16(10) 3_666 . . 3_666 ?
B2 C1 C2 C3 -11.58(14) . . . . ?
B2 C1 C2 C6 169.85(9) . . . . ?
B2 C1 B1 B3 102.17(8) . . . 3_666 ?
B2 C1 B1 B4 39.46(7) . . . 3_666 ?
B2 C1 B1 B5 141.51(7) . . . . ?
B2 C1 B3 B1 -102.24(8) . . . 3_666 ?
B2 C1 B3 B4 -141.73(8) . . . . ?
B2 C1 B3 B5 -39.31(7) . . . 3_666 ?
B2 C1 B4 B1 -2.75(10) . . . 3_666 ?
B2 C1 B4 B2 -65.73(10) . . . 3_666 ?
B2 C1 B4 B3 36.83(7) . . . . ?
B2 C1 B4 B5 -105.01(8) . . . . ?
B2 C1 B5 B1 -36.88(7) . . . . ?
B2 C1 B5 B2 66.12(10) . . . 3_666 ?
B2 C1 B5 B3 2.80(10) . . . 3_666 ?
B2 C1 B5 B4 105.51(8) . . . . ?
B2 B1 B5 C1 33.98(7) . . . . ?
B2 B1 B5 B2 -62.61(10) . . . 3_666 ?
B2 B1 B5 B3 -100.63(8) . . . 3_666 ?
B2 B1 B5 B4 0.66(10) . . . . ?
B2 B3 B4 C1 -33.82(7) . . . . ?
B2 B3 B4 B1 100.83(8) . . . 3_666 ?
B2 B3 B4 B2 62.92(10) . . . 3_666 ?
B2 B3 B4 B5 -0.01(10) . . . . ?
B2 B4 B5 C1 -134.75(8) 3_666 . . . ?
B2 B4 B5 B1 -101.37(8) 3_666 . . . ?
B2 B4 B5 B3 -37.86(7) 3_666 . . 3_666 ?
B3 C1 C2 C3 60.42(12) . . . . ?
B3 C1 C2 C6 -118.14(10) . . . . ?
B3 C1 B1 B2 -36.28(7) . . . . ?
B3 C1 B1 B3 65.89(10) . . . 3_666 ?
B3 C1 B1 B4 3.18(10) . . . 3_666 ?
B3 C1 B1 B5 105.22(8) . . . . ?
B3 C1 B2 B1 142.40(7) . . . . ?
B3 C1 B2 B4 102.65(8) . . . 3_666 ?
B3 C1 B2 B5 39.44(7) . . . 3_666 ?
B3 C1 B4 B1 -39.57(7) . . . 3_666 ?
B3 C1 B4 B2 -102.56(8) . . . 3_666 ?
B3 C1 B4 B5 -141.84(8) . . . . ?
B3 C1 B5 B1 -105.69(8) . . . . ?
B3 C1 B5 B2 -2.69(10) . . . 3_666 ?
B3 C1 B5 B3 -66.01(10) . . . 3_666 ?
B3 C1 B5 B4 36.70(7) . . . . ?
B3 B1 B2 C1 -96.74(8) 3_666 . . . ?
B3 B1 B2 B3 -63.41(10) 3_666 . . . ?
B3 B1 B2 B4 37.73(7) 3_666 . . 3_666 ?
B3 B1 B2 B5 -0.19(10) 3_666 . . 3_666 ?
B3 B1 B5 C1 134.61(8) 3_666 . . . ?
B3 B1 B5 B2 38.02(7) 3_666 . . 3_666 ?
B3 B1 B5 B4 101.29(8) 3_666 . . . ?
B3 B4 B5 C1 -33.78(7) . . . . ?
B3 B4 B5 B1 -0.40(10) . . . . ?
B3 B4 B5 B2 100.97(8) . . . 3_666 ?
B3 B4 B5 B3 63.12(10) . . . 3_666 ?
B4 C1 C2 C3 131.57(10) . . . . ?
B4 C1 C2 C6 -47.00(13) . . . . ?
B4 C1 B1 B2 -105.27(8) . . . . ?
B4 C1 B1 B3 -3.10(10) . . . 3_666 ?
B4 C1 B1 B4 -65.81(10) . . . 3_666 ?
B4 C1 B1 B5 36.24(7) . . . . ?
B4 C1 B2 B1 105.60(8) . . . . ?
B4 C1 B2 B3 -36.80(7) . . . . ?
B4 C1 B2 B4 65.85(10) . . . 3_666 ?
B4 C1 B2 B5 2.64(10) . . . 3_666 ?
B4 C1 B3 B1 39.49(7) . . . 3_666 ?
B4 C1 B3 B2 141.73(8) . . . . ?
B4 C1 B3 B5 102.43(8) . . . 3_666 ?
B4 C1 B5 B1 -142.38(8) . . . . ?
B4 C1 B5 B2 -39.39(7) . . . 3_666 ?
B4 C1 B5 B3 -102.70(8) . . . 3_666 ?
B4 B1 B2 C1 -134.47(7) 3_666 . . . ?
B4 B1 B2 B3 -101.14(8) 3_666 . . . ?
B4 B1 B2 B5 -37.92(7) 3_666 . . 3_666 ?
B4 B1 B5 C1 96.75(8) 3_666 . . . ?
B4 B1 B5 B2 0.17(10) 3_666 . . 3_666 ?
B4 B1 B5 B3 -37.85(7) 3_666 . . 3_666 ?
B4 B1 B5 B4 63.43(10) 3_666 . . . ?
B4 B2 B3 C1 -96.85(8) 3_666 . . . ?
B4 B2 B3 B1 0.07(10) 3_666 . . 3_666 ?
B4 B2 B3 B4 -63.04(10) 3_666 . . . ?
B4 B2 B3 B5 37.80(7) 3_666 . . 3_666 ?
B5 C1 C2 C3 -156.84(9) . . . . ?
B5 C1 C2 C6 24.60(13) . . . . ?
B5 C1 B1 B2 -141.51(7) . . . . ?
B5 C1 B1 B3 -39.33(7) . . . 3_666 ?
B5 C1 B1 B4 -102.05(8) . . . 3_666 ?
B5 C1 B2 B1 36.88(7) . . . . ?
B5 C1 B2 B3 -105.52(8) . . . . ?
B5 C1 B2 B4 -2.87(10) . . . 3_666 ?
B5 C1 B2 B5 -66.08(10) . . . 3_666 ?
B5 C1 B3 B1 2.80(10) . . . 3_666 ?
B5 C1 B3 B2 105.05(8) . . . . ?
B5 C1 B3 B4 -36.69(7) . . . . ?
B5 C1 B3 B5 65.74(10) . . . 3_666 ?
B5 C1 B4 B1 102.27(8) . . . 3_666 ?
B5 C1 B4 B2 39.28(7) . . . 3_666 ?
B5 C1 B4 B3 141.84(8) . . . . ?
B5 B1 B2 C1 -33.99(7) . . . . ?
B5 B1 B2 B3 -0.66(10) . . . . ?
B5 B1 B2 B4 100.48(8) . . . 3_666 ?
B5 B1 B2 B5 62.56(10) . . . 3_666 ?
B5 B2 B3 C1 -134.65(7) 3_666 . . . ?
B5 B2 B3 B1 -37.73(7) 3_666 . . 3_666 ?
B5 B2 B3 B4 -100.83(8) 3_666 . . . ?
B5 B3 B4 C1 -96.63(8) 3_666 . . . ?
B5 B3 B4 B1 38.02(7) 3_666 . . 3_666 ?
B5 B3 B4 B2 0.11(10) 3_666 . . 3_666 ?
B5 B3 B4 B5 -62.82(10) 3_666 . . . ?

_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_20_340_00
_database_code_depnum_ccdc_archive 'CCDC 2449406'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7575(4)
_cell_length_b                   13.4154(4)
_cell_length_c                   17.1735(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.283(2)
_cell_angle_gamma                90
_cell_volume                     4320.45(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    340.00(10)
_cell_measurement_theta_max      72.2530
_cell_measurement_theta_min      4.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68921
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20454
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.287
_diffrn_reflns_theta_min         4.052
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_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      -0.0206006000
_diffrn_orient_matrix_UB_12      -0.0819444000
_diffrn_orient_matrix_UB_13      -0.0592349000
_diffrn_orient_matrix_UB_21      0.0061870000
_diffrn_orient_matrix_UB_22      -0.0790015000
_diffrn_orient_matrix_UB_23      0.0649329000
_diffrn_orient_matrix_UB_31      -0.0792655000
_diffrn_orient_matrix_UB_32      0.0149070000
_diffrn_orient_matrix_UB_33      0.0183158000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3041
_reflns_number_total             4179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.041
_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)+(0.0763P)²+0.7522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42174(2) 0.74982(2) 0.74802(2) 0.03385(13) Uani 1 1 d . . . . .
O1 O 0.44361(8) 0.64964(12) 0.83364(9) 0.0585(4) Uani 1 1 d . . . . .
O2 O 0.56262(8) 0.64271(12) 0.83375(8) 0.0555(4) Uani 1 1 d . . . . .
O3 O 0.44168(8) 0.85070(12) 0.66353(8) 0.0565(4) Uani 1 1 d . . . . .
O4 O 0.56082(8) 0.85665(12) 0.66935(9) 0.0575(4) Uani 1 1 d . . . . .
O5 O 0.24966(13) 1.0035(2) 0.41908(15) 0.0998(7) Uani 1 1 d . . . . .
N1 N 0.31220(10) 0.74954(11) 0.74763(11) 0.0418(4) Uani 1 1 d . . . . .
N2A N 0.2467(9) 0.9801(7) 0.5498(5) 0.092(2) Uani 0.541(6) 1 d D . P A 1
N2B N 0.2504(11) 1.0239(9) 0.5478(7) 0.099(3) Uani 0.459(6) 1 d D . P A 2
C1 C 0.08289(10) 0.75007(13) 0.74852(12) 0.0446(5) Uani 1 1 d . . . . .
C2 C 0.16340(12) 0.75016(13) 0.74800(14) 0.0446(5) Uani 1 1 d . . . . .
C3 C 0.20319(9) 0.81820(17) 0.79109(13) 0.0563(6) Uani 1 1 d . . . . .
H3 H 0.180462 0.865764 0.821130 0.068 Uiso 1 1 calc R U . . .
C4 C 0.27634(9) 0.81538(17) 0.78940(13) 0.0538(5) Uani 1 1 d . . . . .
H4 H 0.302031 0.861750 0.818890 0.065 Uiso 1 1 calc R U . . .
C5 C 0.27451(9) 0.68399(17) 0.70620(13) 0.0534(5) Uani 1 1 d . . . . .
H5 H 0.298881 0.637643 0.676572 0.064 Uiso 1 1 calc R U . . .
C6 C 0.20126(9) 0.68102(17) 0.70478(13) 0.0554(5) Uani 1 1 d . . . . .
H6 H 0.177140 0.633174 0.675167 0.066 Uiso 1 1 calc R U . . .
C7 C 0.50274(10) 0.62146(15) 0.86117(11) 0.0443(4) Uani 1 1 d . . . . .
C8 C 0.50152(9) 0.55859(15) 0.93294(11) 0.0426(4) Uani 1 1 d . . . . .
C9 C 0.43873(11) 0.5433(2) 0.97167(14) 0.0614(6) Uani 1 1 d . . . . .
H9 H 0.396826 0.572419 0.952686 0.074 Uiso 1 1 calc R U . . .
C10 C 0.43717(11) 0.48545(19) 1.03823(13) 0.0590(6) Uani 1 1 d . . . . .
H10 H 0.394412 0.476258 1.063661 0.071 Uiso 1 1 calc R U . . .
C11 C 0.50136(10) 0.87848(14) 0.63904(11) 0.0439(4) Uani 1 1 d . . . . .
C12 C 0.50075(9) 0.94162(15) 0.56732(11) 0.0423(4) Uani 1 1 d . . . . .
C13 C 0.56345(11) 0.9750(2) 0.53606(14) 0.0621(6) Uani 1 1 d . . . . .
H13 H 0.606781 0.958900 0.560278 0.075 Uiso 1 1 calc R U . . .
C14 C 0.56251(11) 1.0320(2) 0.46917(14) 0.0631(7) Uani 1 1 d . . . . .
H14 H 0.605366 1.052894 0.448408 0.076 Uiso 1 1 calc R U . . .
C15A C 0.2511(3) 1.0322(8) 0.4869(5) 0.0828(19) Uani 0.541(6) 1 d D . P A 1
H15A H 0.255996 1.100660 0.493868 0.099 Uiso 0.541(6) 1 calc R U P A 1
C15B C 0.2473(4) 0.9699(8) 0.4852(5) 0.079(2) Uani 0.459(6) 1 d D . P A 2
H15B H 0.242903 0.901291 0.490918 0.094 Uiso 0.459(6) 1 calc R U P A 2
C16A C 0.2545(12) 1.0227(16) 0.6279(7) 0.157(7) Uani 0.541(6) 1 d D . P A 1
H16A H 0.213698 1.005563 0.657896 0.235 Uiso 0.541(6) 1 calc R U P A 1
H16B H 0.258147 1.093931 0.624170 0.235 Uiso 0.541(6) 1 calc R U P A 1
H16C H 0.296806 0.996645 0.652960 0.235 Uiso 0.541(6) 1 calc R U P A 1
C16B C 0.2397(15) 0.9773(19) 0.6244(9) 0.160(8) Uani 0.459(6) 1 d D . P A 2
H16D H 0.281737 0.986289 0.656567 0.240 Uiso 0.459(6) 1 calc R U P A 2
H16E H 0.230604 0.907403 0.617663 0.240 Uiso 0.459(6) 1 calc R U P A 2
H16F H 0.199754 1.007975 0.648937 0.240 Uiso 0.459(6) 1 calc R U P A 2
C17A C 0.2386(4) 0.8748(6) 0.5423(6) 0.142(3) Uani 0.541(6) 1 d D . P A 1
H17A H 0.263565 0.842207 0.584549 0.213 Uiso 0.541(6) 1 calc R U P A 1
H17B H 0.257856 0.853375 0.493757 0.213 Uiso 0.541(6) 1 calc R U P A 1
H17C H 0.188895 0.857881 0.543548 0.213 Uiso 0.541(6) 1 calc R U P A 1
C17B C 0.2601(4) 1.1308(8) 0.5451(7) 0.147(4) Uani 0.459(6) 1 d D . P A 2
H17D H 0.260536 1.152386 0.491834 0.220 Uiso 0.459(6) 1 calc R U P A 2
H17E H 0.304586 1.148063 0.570422 0.220 Uiso 0.459(6) 1 calc R U P A 2
H17F H 0.221709 1.162904 0.571307 0.220 Uiso 0.459(6) 1 calc R U P A 2
B1A B 0.0410(2) 0.8572(4) 0.7765(5) 0.0636(18) Uani 0.703(12) 1 d . . P B 3
H1A H 0.068363 0.926600 0.793631 0.076 Uiso 0.703(12) 1 calc R U P B 3
B1B B 0.0383(6) 0.8123(12) 0.8211(9) 0.059(4) Uani 0.297(12) 1 d . . P B 4
H1B H 0.064230 0.853975 0.869118 0.071 Uiso 0.297(12) 1 calc R U P B 4
B2A B 0.0436(2) 0.7512(6) 0.8359(3) 0.0636(19) Uani 0.703(12) 1 d . . P B 3
H2A H 0.072966 0.751446 0.892049 0.076 Uiso 0.703(12) 1 calc R U P B 3
B2B B 0.0399(5) 0.6820(13) 0.8201(9) 0.059(3) Uani 0.297(12) 1 d . . P B 4
H2B H 0.067721 0.639066 0.866114 0.071 Uiso 0.297(12) 1 calc R U P B 4
B3A B 0.0415(2) 0.6448(4) 0.7755(5) 0.0645(19) Uani 0.703(12) 1 d . . P B 3
H3A H 0.069246 0.575360 0.791622 0.077 Uiso 0.703(12) 1 calc R U P B 3
B3B B 0.0393(5) 0.6420(10) 0.7237(12) 0.061(4) Uani 0.297(12) 1 d . . P B 4
H3B H 0.065980 0.572373 0.707136 0.073 Uiso 0.297(12) 1 calc R U P B 4
B4A B 0.0361(2) 0.6864(6) 0.6781(4) 0.0645(18) Uani 0.703(12) 1 d . . P B 3
H4A H 0.060509 0.644235 0.630599 0.077 Uiso 0.703(12) 1 calc R U P B 3
B4B B 0.0396(6) 0.7463(12) 0.6638(7) 0.057(3) Uani 0.297(12) 1 d . . P B 4
H4B H 0.066014 0.744709 0.607311 0.069 Uiso 0.297(12) 1 calc R U P B 4
B5A B 0.0367(2) 0.8159(6) 0.6779(4) 0.0637(18) Uani 0.703(12) 1 d . . P B 3
H5A H 0.061791 0.858151 0.630981 0.076 Uiso 0.703(12) 1 calc R U P B 3
B5B B 0.0394(5) 0.8543(9) 0.7251(12) 0.059(4) Uani 0.297(12) 1 d . . P B 4
H5B H 0.065965 0.924506 0.709787 0.070 Uiso 0.297(12) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9351(4) 2_656 ?
Zn1 O1 2.0272(14) . ?
Zn1 O2 2.0348(14) 2_656 ?
Zn1 O3 2.0250(14) . ?
Zn1 O4 2.0381(14) 2_656 ?
Zn1 N1 2.0547(19) . ?
O1 C7 1.254(2) . ?
O2 C7 1.260(2) . ?
O3 C11 1.261(2) . ?
O4 C11 1.255(2) . ?
O5 C15A 1.226(10) . ?
O5 C15B 1.223(11) . ?
N1 C4 1.330(3) . ?
N1 C5 1.325(3) . ?
N2A C15A 1.292(10) . ?
N2A C16A 1.463(12) . ?
N2A C17A 1.427(10) . ?
N2B C15B 1.297(11) . ?
N2B C16B 1.474(13) . ?
N2B C17B 1.447(11) . ?
C1 C2 1.510(3) . ?
C1 B1A 1.712(5) . ?
C1 B1B 1.731(11) . ?
C1 B2A 1.687(5) . ?
C1 B2B 1.744(11) . ?
C1 B3A 1.682(5) . ?
C1 B3B 1.713(11) . ?
C1 B4A 1.708(5) . ?
C1 B4B 1.650(12) . ?
C1 B5A 1.718(5) . ?
C1 B5B 1.664(11) . ?
C2 C3 1.383(3) . ?
C2 C6 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.374(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(3) . ?
C8 C9 1.381(3) . ?
C8 C10 1.375(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.495(3) . ?
C12 C13 1.378(3) . ?
C12 C14 1.376(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.380(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 . ?
B1A B1A 1.770(12) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.750(8) . ?
B1A B5A 1.782(8) . ?
B1A B5A 1.759(9) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.75(2) . ?
B1B B4B 1.73(2) 2_556 ?
B1B B5B 1.744(19) . ?
B1B B5B 1.74(2) 2_556 ?
B2A H2A 1.1000 . ?
B2A B3A 1.764(8) . ?
B2A B4A 1.741(9) 2_556 ?
B2A B5A 1.750(9) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.740(18) . ?
B2B B3B 1.74(2) 2_556 ?
B2B B4B 1.75(2) 2_556 ?
B3A B3A 1.767(12) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.764(8) . ?
B3A B4A 1.766(10) 2_556 ?
B3B B3B 1.75(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.736(19) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.737(9) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.790(19) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.72(3) 2_556 ?
B5B H5B 1.1000 . ?

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 78.29(4) . 2_656 ?
O1 Zn1 O2 90.14(7) . 2_656 ?
O1 Zn1 O4 86.24(8) . 2_656 ?
O1 Zn1 N1 100.79(7) . . ?
O2 Zn1 Zn1 81.75(4) 2_656 2_656 ?
O2 Zn1 O4 162.49(6) 2_656 2_656 ?
O2 Zn1 N1 98.97(6) 2_656 . ?
O3 Zn1 Zn1 79.40(4) . 2_656 ?
O3 Zn1 O1 157.69(7) . . ?
O3 Zn1 O2 86.89(7) . 2_656 ?
O3 Zn1 O4 89.97(7) . 2_656 ?
O3 Zn1 N1 101.51(6) . . ?
O4 Zn1 Zn1 80.74(4) 2_656 2_656 ?
O4 Zn1 N1 98.53(6) 2_656 . ?
N1 Zn1 Zn1 178.85(5) . 2_656 ?
C7 O1 Zn1 129.50(13) . . ?
C7 O2 Zn1 124.12(13) . 2_656 ?
C11 O3 Zn1 128.03(13) . . ?
C11 O4 Zn1 125.47(13) . 2_656 ?
C4 N1 Zn1 120.99(13) . . ?
C5 N1 Zn1 121.62(13) . . ?
C5 N1 C4 117.39(17) . . ?
C15A N2A C16A 123.3(14) . . ?
C15A N2A C17A 118.0(10) . . ?
C17A N2A C16A 118.6(10) . . ?
C15B N2B C16B 120.0(15) . . ?
C15B N2B C17B 122.0(13) . . ?
C17B N2B C16B 117.9(12) . . ?
C2 C1 B1A 117.8(2) . . ?
C2 C1 B1B 120.2(4) . . ?
C2 C1 B2A 117.5(2) . . ?
C2 C1 B2B 118.9(4) . . ?
C2 C1 B3A 118.1(2) . . ?
C2 C1 B3B 118.1(4) . . ?
C2 C1 B4A 119.6(2) . . ?
C2 C1 B4B 117.8(4) . . ?
C2 C1 B5A 118.9(2) . . ?
C2 C1 B5B 118.9(4) . . ?
B1A C1 B5A 62.6(3) . . ?
B1B C1 B2B 60.4(8) . . ?
B2A C1 B1A 62.0(3) . . ?
B2A C1 B4A 114.0(3) . . ?
B2A C1 B5A 113.6(3) . . ?
B3A C1 B1A 114.2(3) . . ?
B3A C1 B2A 63.2(3) . . ?
B3A C1 B4A 62.7(3) . . ?
B3A C1 B5A 113.4(3) . . ?
B3B C1 B1B 110.6(6) . . ?
B3B C1 B2B 60.4(7) . . ?
B4A C1 B1A 112.8(3) . . ?
B4A C1 B5A 60.9(4) . . ?
B4B C1 B1B 114.4(6) . . ?
B4B C1 B2B 112.3(6) . . ?
B4B C1 B3B 62.1(7) . . ?
B4B C1 B5B 65.4(7) . . ?
B5B C1 B1B 61.8(7) . . ?
B5B C1 B2B 112.3(6) . . ?
B5B C1 B3B 115.0(7) . . ?
C3 C2 C1 121.66(18) . . ?
C3 C2 C6 116.70(19) . . ?
C6 C2 C1 121.63(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
N1 C4 C3 123.18(19) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C6 123.36(19) . . ?
C6 C5 H5 118.3 . . ?
C2 C6 H6 120.2 . . ?
C5 C6 C2 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 125.38(18) . . ?
O1 C7 C8 116.83(16) . . ?
O2 C7 C8 117.78(17) . . ?
C9 C8 C7 120.67(17) . . ?
C10 C8 C7 120.76(17) 5_667 . ?
C10 C8 C9 118.58(18) 5_667 . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.03(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C10 C9 120.39(19) 5_667 . ?
C8 C10 H10 119.8 5_667 . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.86(17) . . ?
O4 C11 O3 125.45(17) . . ?
O4 C11 C12 117.68(16) . . ?
C13 C12 C11 120.93(17) . . ?
C14 C12 C11 120.80(17) 5_676 . ?
C14 C12 C13 118.28(19) 5_676 . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.60(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C14 C13 121.11(19) 5_676 . ?
C12 C14 H14 119.4 5_676 . ?
C13 C14 H14 119.4 . . ?
O5 C15A N2A 128.6(12) . . ?
O5 C15A H15A 115.7 . . ?
N2A C15A H15A 115.7 . . ?
O5 C15B N2B 124.3(13) . . ?
O5 C15B H15B 117.9 . . ?
N2B C15B H15B 117.9 . . ?
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 B1A B1A 104.7(4) . 2_556 ?
C1 B1A H1A 124.8 . . ?
C1 B1A B2A 58.3(3) . . ?
C1 B1A B5A 58.9(2) . . ?
C1 B1A B5A 104.5(5) . 2_556 ?
B1A B1A H1A 122.2 2_556 . ?
B1A B1A B5A 59.4(5) 2_556 . ?
B2A B1A H1A 121.7 . . ?
B2A B1A B5A 107.5(4) . . ?
B5A B1A H1A 122.3 2_556 . ?
B5A B1A H1A 121.9 . . ?
B5A B1A B5A 107.7(4) 2_556 . ?
C1 B1B H1B 124.9 . . ?
C1 B1B B2B 60.1(6) . . ?
C1 B1B B4B 106.5(9) . 2_556 ?
C1 B1B B5B 104.0(11) . 2_556 ?
C1 B1B B5B 57.2(6) . . ?
B2B B1B H1B 120.6 . . ?
B4B B1B H1B 120.5 2_556 . ?
B4B B1B B2B 60.3(9) 2_556 . ?
B4B B1B B5B 109.5(8) 2_556 . ?
B4B B1B B5B 62.1(6) 2_556 2_556 ?
B5B B1B H1B 122.0 . . ?
B5B B1B H1B 122.0 2_556 . ?
B5B B1B B2B 108.2(8) . . ?
B5B B1B B2B 109.5(8) 2_556 . ?
B5B B1B B5B 59.4(12) 2_556 . ?
C1 B2A B1A 59.7(2) . . ?
C1 B2A H2A 124.0 . . ?
C1 B2A B3A 58.3(2) . . ?
C1 B2A B4A 105.3(4) . 2_556 ?
C1 B2A B5A 106.0(4) . 2_556 ?
B1A B2A H2A 121.0 . . ?
B1A B2A B3A 108.4(4) . . ?
B3A B2A H2A 121.5 . . ?
B4A B2A B1A 108.2(3) 2_556 . ?
B4A B2A H2A 122.3 2_556 . ?
B4A B2A B3A 60.5(5) 2_556 . ?
B5A B2A H2A 122.0 2_556 . ?
B5A B2A B3A 108.3(3) 2_556 . ?
C1 B2B B1B 59.4(6) . . ?
C1 B2B H2B 124.1 . . ?
C1 B2B B4B 105.2(9) . 2_556 ?
B1B B2B H2B 121.6 . . ?
B3B B2B C1 58.9(6) . . ?
B3B B2B C1 105.2(10) 2_556 . ?
B3B B2B B1B 108.6(9) . . ?
B3B B2B B1B 107.4(8) 2_556 . ?
B3B B2B H2B 121.0 . . ?
B3B B2B H2B 122.5 2_556 . ?
B3B B2B B3B 60.4(12) 2_556 . ?
B4B B2B H2B 122.5 2_556 . ?
C1 B3A B2A 58.5(2) . . ?
C1 B3A B3A 105.7(4) . 2_556 ?
C1 B3A H3A 124.1 . . ?
C1 B3A B4A 59.3(3) . . ?
C1 B3A B4A 104.5(5) . 2_556 ?
B2A B3A H3A 122.2 . . ?
B2A B3A B4A 107.6(3) . . ?
B3A B3A H3A 122.1 2_556 . ?
B4A B3A H3A 123.0 2_556 . ?
B4A B3A H3A 121.6 . . ?
C1 B3B B2B 104.2(10) . 2_556 ?
C1 B3B B2B 60.6(6) . . ?
C1 B3B B3B 106.0(10) . 2_556 ?
C1 B3B H3B 124.5 . . ?
C1 B3B B4B 57.2(6) . . ?
B2B B3B B2B 107.7(9) 2_556 . ?
B2B B3B H3B 122.7 2_556 . ?
B2B B3B H3B 121.0 . . ?
B2B B3B B4B 60.5(11) 2_556 . ?
B3B B3B H3B 121.9 2_556 . ?
B4B B3B B2B 108.4(9) . . ?
B4B B3B H3B 121.6 . . ?
C1 B4A B2A 105.9(4) . 2_556 ?
C1 B4A B3A 57.9(2) . . ?
C1 B4A B3A 104.7(5) . 2_556 ?
C1 B4A H4A 124.5 . . ?
C1 B4A B5A 59.8(3) . . ?
B2A B4A B3A 108.6(3) 2_556 . ?
B2A B4A H4A 121.7 2_556 . ?
B3A B4A H4A 122.2 2_556 . ?
B3A B4A H4A 121.6 . . ?
B5A B4A B3A 108.5(4) . . ?
B5A B4A H4A 120.7 . . ?
C1 B4B B1B 104.7(10) . 2_556 ?
C1 B4B B2B 106.3(10) . 2_556 ?
C1 B4B B3B 60.7(6) . . ?
C1 B4B H4B 123.8 . . ?
C1 B4B B5B 57.7(5) . . ?
B1B B4B B3B 108.1(8) 2_556 . ?
B1B B4B H4B 122.6 2_556 . ?
B1B B4B B5B 59.1(10) 2_556 . ?
B2B B4B H4B 122.1 2_556 . ?
B2B B4B B5B 107.1(8) 2_556 . ?
B3B B4B H4B 121.0 . . ?
B3B B4B B5B 107.7(9) . . ?
B5B B4B H4B 122.8 . . ?
C1 B5A B1A 104.9(4) . 2_556 ?
C1 B5A B1A 58.5(2) . . ?
C1 B5A B2A 105.1(4) . 2_556 ?
C1 B5A B4A 59.2(3) . . ?
C1 B5A H5A 124.4 . . ?
B1A B5A B1A 60.0(5) 2_556 . ?
B1A B5A H5A 122.4 2_556 . ?
B1A B5A H5A 121.7 . . ?
B2A B5A B1A 107.7(3) 2_556 . ?
B2A B5A H5A 122.5 2_556 . ?
B4A B5A B1A 108.1(4) . . ?
B4A B5A H5A 121.3 . . ?
C1 B5B B1B 103.9(10) . 2_556 ?
C1 B5B B1B 61.0(6) . . ?
C1 B5B B4B 56.9(6) . . ?
C1 B5B B5B 107.5(10) . 2_556 ?
C1 B5B H5B 123.7 . . ?
B1B B5B B1B 107.4(8) 2_556 . ?
B1B B5B B4B 107.1(7) . . ?
B1B B5B B4B 58.8(11) 2_556 . ?
B1B B5B H5B 121.2 . . ?
B1B B5B H5B 123.3 2_556 . ?
B4B B5B H5B 123.1 . . ?
B5B B5B B1B 60.1(13) 2_556 . ?
B5B B5B B4B 107.7(7) 2_556 . ?
B5B B5B H5B 121.1 2_556 . ?

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 170.41(13) . . . . ?
Zn1 O2 C7 O1 12.9(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.27(13) 2_656 . . . ?
Zn1 O3 C11 O4 -8.9(3) . . . . ?
Zn1 O3 C11 C12 170.29(13) . . . . ?
Zn1 O4 C11 O3 12.8(3) 2_656 . . . ?
Zn1 O4 C11 C12 -166.35(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.98(19) . . . . ?
Zn1 N1 C5 C6 179.60(18) . . . . ?
O1 C7 C8 C9 -7.7(3) . . . . ?
O1 C7 C8 C10 172.2(2) . . . 5_667 ?
O2 C7 C8 C9 171.6(2) . . . . ?
O2 C7 C8 C10 -8.6(3) . . . 5_667 ?
O3 C11 C12 C13 -179.6(2) . . . . ?
O3 C11 C12 C14 0.4(3) . . . 5_676 ?
O4 C11 C12 C13 -0.4(3) . . . . ?
O4 C11 C12 C14 179.7(2) . . . 5_676 ?
N1 C5 C6 C2 0.6(4) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C1 C2 C6 C5 -179.9(2) . . . . ?
C1 B1A B2A B3A -33.4(3) . . . . ?
C1 B1A B2A B4A -97.5(5) . . . 2_556 ?
C1 B1A B2A B5A -134.4(3) . . . 2_556 ?
C1 B1A B5A B1A 134.6(2) . . . 2_556 ?
C1 B1A B5A B2A 97.2(5) . . . 2_556 ?
C1 B1A B5A B4A 33.9(3) . . . . ?
C1 B1B B2B B3B -33.9(6) . . . . ?
C1 B1B B2B B3B -97.7(12) . . . 2_556 ?
C1 B1B B2B B4B -134.7(8) . . . 2_556 ?
C1 B1B B5B B1B 96.5(12) . . . 2_556 ?
C1 B1B B5B B4B 34.6(6) . . . . ?
C1 B1B B5B B5B 135.6(6) . . . 2_556 ?
C1 B2A B3A B3A -98.1(6) . . . 2_556 ?
C1 B2A B3A B4A -34.9(3) . . . . ?
C1 B2A B3A B4A -135.0(3) . . . 2_556 ?
C1 B2B B3B B2B -96.7(12) . . . 2_556 ?
C1 B2B B3B B3B -134.0(6) . . . 2_556 ?
C1 B2B B3B B4B -32.6(6) . . . . ?
C1 B3A B4A B2A -97.5(5) . . . 2_556 ?
C1 B3A B4A B3A -134.9(3) . . . 2_556 ?
C1 B3A B4A B5A -33.4(2) . . . . ?
C1 B3B B4B B1B -97.0(11) . . . 2_556 ?
C1 B3B B4B B2B -134.4(8) . . . 2_556 ?
C1 B3B B4B B5B -34.6(6) . . . . ?
C1 B4A B5A B1A -33.6(3) . . . . ?
C1 B4A B5A B1A -97.0(5) . . . 2_556 ?
C1 B4A B5A B2A -134.0(3) . . . 2_556 ?
C1 B4B B5B B1B -36.4(6) . . . . ?
C1 B4B B5B B1B -136.7(8) . . . 2_556 ?
C1 B4B B5B B5B -99.7(14) . . . 2_556 ?
C2 C1 B1A B1A 149.3(4) . . . 2_556 ?
C2 C1 B1A B2A -108.1(3) . . . . ?
C2 C1 B1A B5A 110.0(3) . . . . ?
C2 C1 B1A B5A -147.8(4) . . . 2_556 ?
C2 C1 B1B B2B -108.2(6) . . . . ?
C2 C1 B1B B4B -148.3(7) . . . 2_556 ?
C2 C1 B1B B5B 147.1(7) . . . 2_556 ?
C2 C1 B1B B5B 108.8(5) . . . . ?
C2 C1 B2A B1A 108.6(3) . . . . ?
C2 C1 B2A B3A -109.3(3) . . . . ?
C2 C1 B2A B4A -149.0(3) . . . 2_556 ?
C2 C1 B2A B5A 148.8(3) . . . 2_556 ?
C2 C1 B2B B1B 110.3(6) . . . . ?
C2 C1 B2B B3B -148.2(8) . . . 2_556 ?
C2 C1 B2B B3B -107.8(5) . . . . ?
C2 C1 B2B B4B 149.7(7) . . . 2_556 ?
C2 C1 B3A B2A 108.5(3) . . . . ?
C2 C1 B3A B3A -150.4(4) . . . 2_556 ?
C2 C1 B3A B4A 147.3(4) . . . 2_556 ?
C2 C1 B3A B4A -110.8(3) . . . . ?
C2 C1 B3B B2B -148.4(8) . . . 2_556 ?
C2 C1 B3B B2B 109.1(5) . . . . ?
C2 C1 B3B B3B 149.3(9) . . . 2_556 ?
C2 C1 B3B B4B -108.5(6) . . . . ?
C2 C1 B4A B2A -149.3(3) . . . 2_556 ?
C2 C1 B4A B3A 147.8(4) . . . 2_556 ?
C2 C1 B4A B3A 108.4(3) . . . . ?
C2 C1 B4A B5A -108.7(3) . . . . ?
C2 C1 B4B B1B -148.4(7) . . . 2_556 ?
C2 C1 B4B B2B 148.8(7) . . . 2_556 ?
C2 C1 B4B B3B 108.8(5) . . . . ?
C2 C1 B4B B5B -111.0(5) . . . . ?
C2 C1 B5A B1A -147.9(4) . . . 2_556 ?
C2 C1 B5A B1A -108.3(3) . . . . ?
C2 C1 B5A B2A 150.0(3) . . . 2_556 ?
C2 C1 B5A B4A 109.8(3) . . . . ?
C2 C1 B5B B1B 146.7(8) . . . 2_556 ?
C2 C1 B5B B1B -110.8(5) . . . . ?
C2 C1 B5B B4B 109.5(6) . . . . ?
C2 C1 B5B B5B -150.4(10) . . . 2_556 ?
C2 C3 C4 N1 0.1(4) . . . . ?
C3 C2 C6 C5 -0.6(3) . . . . ?
C4 N1 C5 C6 -0.2(3) . . . . ?
C5 N1 C4 C3 -0.2(3) . . . . ?
C6 C2 C3 C4 0.3(3) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C8 C9 C10 C8 -0.3(4) . . . 5_667 ?
C10 C8 C9 C10 0.3(4) 5_667 . . . ?
C11 C12 C13 C14 179.0(2) . . . . ?
C12 C13 C14 C12 1.1(5) . . . 5_676 ?
C14 C12 C13 C14 -1.0(5) 5_676 . . . ?
C16A N2A C15A O5 175.2(15) . . . . ?
C16B N2B C15B O5 173.7(17) . . . . ?
C17A N2A C15A O5 0(2) . . . . ?
C17B N2B C15B O5 -3(2) . . . . ?
B1A C1 C2 C3 20.9(5) . . . . ?
B1A C1 C2 C6 -159.8(4) . . . . ?
B1A C1 B2A B3A 142.1(3) . . . . ?
B1A C1 B2A B4A 102.5(4) . . . 2_556 ?
B1A C1 B2A B5A 40.2(4) . . . 2_556 ?
B1A C1 B3A B2A -36.5(4) . . . . ?
B1A C1 B3A B3A 64.6(8) . . . 2_556 ?
B1A C1 B3A B4A 2.4(7) . . . 2_556 ?
B1A C1 B3A B4A 104.3(4) . . . . ?
B1A C1 B4A B2A -4.2(6) . . . 2_556 ?
B1A C1 B4A B3A -106.5(4) . . . . ?
B1A C1 B4A B3A -67.0(6) . . . 2_556 ?
B1A C1 B4A B5A 36.4(3) . . . . ?
B1A C1 B5A B1A -39.6(4) . . . 2_556 ?
B1A C1 B5A B2A -101.8(4) . . . 2_556 ?
B1A C1 B5A B4A -141.9(3) . . . . ?
B1A B1A B2A C1 96.4(6) 2_556 . . . ?
B1A B1A B2A B3A 63.0(6) 2_556 . . . ?
B1A B1A B2A B4A -1.0(9) 2_556 . . 2_556 ?
B1A B1A B2A B5A -38.0(5) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.6(2) 2_556 . . . ?
B1A B1A B5A B2A -37.5(4) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.8(3) 2_556 . . . ?
B1A B2A B3A C1 34.0(3) . . . . ?
B1A B2A B3A B3A -64.1(7) . . . 2_556 ?
B1A B2A B3A B4A -0.9(4) . . . . ?
B1A B2A B3A B4A -101.0(4) . . . 2_556 ?
B1B C1 C2 C3 -16.9(8) . . . . ?
B1B C1 C2 C6 162.4(8) . . . . ?
B1B C1 B2B B3B 141.9(8) . . . . ?
B1B C1 B2B B3B 101.5(11) . . . 2_556 ?
B1B C1 B2B B4B 39.4(10) . . . 2_556 ?
B1B C1 B3B B2B -35.0(8) . . . . ?
B1B C1 B3B B2B 67.6(13) . . . 2_556 ?
B1B C1 B3B B3B 5.3(16) . . . 2_556 ?
B1B C1 B3B B4B 107.5(8) . . . . ?
B1B C1 B4B B1B 1.4(9) . . . 2_556 ?
B1B C1 B4B B2B -61.4(11) . . . 2_556 ?
B1B C1 B4B B3B -101.4(7) . . . . ?
B1B C1 B4B B5B 38.8(7) . . . . ?
B1B C1 B5B B1B -102.5(10) . . . 2_556 ?
B1B C1 B5B B4B -139.6(7) . . . . ?
B1B C1 B5B B5B -39.5(12) . . . 2_556 ?
B1B B2B B3B C1 34.1(6) . . . . ?
B1B B2B B3B B2B -62.6(13) . . . 2_556 ?
B1B B2B B3B B3B -99.9(7) . . . 2_556 ?
B1B B2B B3B B4B 1.4(10) . . . . ?
B1B B4B B5B C1 136.7(8) 2_556 . . . ?
B1B B4B B5B B1B 100.4(8) 2_556 . . . ?
B1B B4B B5B B5B 37.0(12) 2_556 . . 2_556 ?
B2A C1 C2 C3 -50.2(4) . . . . ?
B2A C1 C2 C6 129.1(4) . . . . ?
B2A C1 B1A B1A -102.5(5) . . . 2_556 ?
B2A C1 B1A B5A -141.8(3) . . . . ?
B2A C1 B1A B5A -39.7(4) . . . 2_556 ?
B2A C1 B3A B3A 101.1(5) . . . 2_556 ?
B2A C1 B3A B4A 140.7(3) . . . . ?
B2A C1 B3A B4A 38.8(4) . . . 2_556 ?
B2A C1 B4A B2A 64.0(5) . . . 2_556 ?
B2A C1 B4A B3A 1.2(5) . . . 2_556 ?
B2A C1 B4A B3A -38.2(3) . . . . ?
B2A C1 B4A B5A 104.7(3) . . . . ?
B2A C1 B5A B1A 36.5(3) . . . . ?
B2A C1 B5A B1A -3.1(5) . . . 2_556 ?
B2A C1 B5A B2A -65.2(4) . . . 2_556 ?
B2A C1 B5A B4A -105.4(3) . . . . ?
B2A B1A B5A C1 -33.5(3) . . . . ?
B2A B1A B5A B1A 101.2(3) . . . 2_556 ?
B2A B1A B5A B2A 63.7(6) . . . 2_556 ?
B2A B1A B5A B4A 0.4(4) . . . . ?
B2A B3A B4A C1 34.5(3) . . . . ?
B2A B3A B4A B2A -63.0(6) . . . 2_556 ?
B2A B3A B4A B3A -100.4(3) . . . 2_556 ?
B2A B3A B4A B5A 1.1(4) . . . . ?
B2A B4A B5A C1 134.0(3) 2_556 . . . ?
B2A B4A B5A B1A 36.9(5) 2_556 . . 2_556 ?
B2A B4A B5A B1A 100.4(4) 2_556 . . . ?
B2B C1 C2 C3 -87.5(8) . . . . ?
B2B C1 C2 C6 91.8(8) . . . . ?
B2B C1 B1B B4B -40.1(9) . . . 2_556 ?
B2B C1 B1B B5B -104.7(10) . . . 2_556 ?
B2B C1 B1B B5B -143.1(7) . . . . ?
B2B C1 B3B B2B 102.6(10) . . . 2_556 ?
B2B C1 B3B B3B 40.3(11) . . . 2_556 ?
B2B C1 B3B B4B 142.5(7) . . . . ?
B2B C1 B4B B1B 67.8(10) . . . 2_556 ?
B2B C1 B4B B2B 5.1(9) . . . 2_556 ?
B2B C1 B4B B3B -34.9(7) . . . . ?
B2B C1 B4B B5B 105.2(7) . . . . ?
B2B C1 B5B B1B 34.4(8) . . . . ?
B2B C1 B5B B1B -68.1(14) . . . 2_556 ?
B2B C1 B5B B4B -105.2(8) . . . . ?
B2B C1 B5B B5B -5.1(17) . . . 2_556 ?
B2B B1B B5B C1 -33.3(6) . . . . ?
B2B B1B B5B B1B 63.2(12) . . . 2_556 ?
B2B B1B B5B B4B 1.3(10) . . . . ?
B2B B1B B5B B5B 102.3(7) . . . 2_556 ?
B2B B3B B4B C1 134.4(8) 2_556 . . . ?
B2B B3B B4B C1 34.0(6) . . . . ?
B2B B3B B4B B1B -63.0(13) . . . 2_556 ?
B2B B3B B4B B1B 37.4(11) 2_556 . . 2_556 ?
B2B B3B B4B B2B -100.4(8) . . . 2_556 ?
B2B B3B B4B B5B -0.6(10) . . . . ?
B2B B3B B4B B5B 99.8(8) 2_556 . . . ?
B2B B4B B5B C1 98.8(11) 2_556 . . . ?
B2B B4B B5B B1B -38.0(11) 2_556 . . 2_556 ?
B2B B4B B5B B1B 62.4(12) 2_556 . . . ?
B2B B4B B5B B5B -1(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.8(4) . . . . ?
B3A C1 C2 C6 56.5(5) . . . . ?
B3A C1 B1A B1A -65.6(7) . . . 2_556 ?
B3A C1 B1A B2A 36.9(4) . . . . ?
B3A C1 B1A B5A -2.7(7) . . . 2_556 ?
B3A C1 B1A B5A -104.9(4) . . . . ?
B3A C1 B2A B1A -142.1(3) . . . . ?
B3A C1 B2A B4A -39.7(4) . . . 2_556 ?
B3A C1 B2A B5A -101.9(4) . . . 2_556 ?
B3A C1 B4A B2A 102.3(4) . . . 2_556 ?
B3A C1 B4A B3A 39.4(4) . . . 2_556 ?
B3A C1 B4A B5A 142.9(3) . . . . ?
B3A C1 B5A B1A 106.2(4) . . . . ?
B3A C1 B5A B1A 66.6(6) . . . 2_556 ?
B3A C1 B5A B2A 4.4(6) . . . 2_556 ?
B3A C1 B5A B4A -35.8(4) . . . . ?
B3A B3A B4A C1 134.9(3) 2_556 . . . ?
B3A B3A B4A B2A 37.4(5) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.5(3) 2_556 . . . ?
B3A B4A B5A C1 32.6(3) . . . . ?
B3A B4A B5A C1 96.4(6) 2_556 . . . ?
B3A B4A B5A B1A 62.8(6) 2_556 . . . ?
B3A B4A B5A B1A -1.0(4) . . . . ?
B3A B4A B5A B1A -0.6(8) 2_556 . . 2_556 ?
B3A B4A B5A B1A -64.4(6) . . . 2_556 ?
B3A B4A B5A B2A -37.5(5) 2_556 . . 2_556 ?
B3A B4A B5A B2A -101.3(4) . . . 2_556 ?
B3B C1 C2 C3 -157.4(9) . . . . ?
B3B C1 C2 C6 21.9(9) . . . . ?
B3B C1 B1B B2B 35.0(8) . . . . ?
B3B C1 B1B B4B -5.2(13) . . . 2_556 ?
B3B C1 B1B B5B -108.1(9) . . . . ?
B3B C1 B1B B5B -69.7(12) . . . 2_556 ?
B3B C1 B2B B1B -141.9(8) . . . . ?
B3B C1 B2B B3B -40.4(8) . . . 2_556 ?
B3B C1 B2B B4B -102.6(10) . . . 2_556 ?
B3B C1 B4B B1B 102.7(9) . . . 2_556 ?
B3B C1 B4B B2B 40.0(8) . . . 2_556 ?
B3B C1 B4B B5B 140.2(7) . . . . ?
B3B C1 B5B B1B 101.0(10) . . . . ?
B3B C1 B5B B1B -1.5(16) . . . 2_556 ?
B3B C1 B5B B4B -38.7(9) . . . . ?
B3B C1 B5B B5B 61.5(18) . . . 2_556 ?
B3B B2B B3B C1 134.0(6) 2_556 . . . ?
B3B B2B B3B B2B 37.3(13) 2_556 . . 2_556 ?
B3B B2B B3B B4B 101.3(8) 2_556 . . . ?
B3B B3B B4B C1 97.3(14) 2_556 . . . ?
B3B B3B B4B B1B 0(2) 2_556 . . 2_556 ?
B3B B3B B4B B2B -37.1(12) 2_556 . . 2_556 ?
B3B B3B B4B B5B 62.7(15) 2_556 . . . ?
B3B B4B B5B C1 35.9(6) . . . . ?
B3B B4B B5B B1B -100.8(9) . . . 2_556 ?
B3B B4B B5B B1B -0.4(10) . . . . ?
B3B B4B B5B B5B -63.8(15) . . . 2_556 ?
B4A C1 C2 C3 164.3(4) . . . . ?
B4A C1 C2 C6 -16.4(5) . . . . ?
B4A C1 B1A B1A 3.5(7) . . . 2_556 ?
B4A C1 B1A B2A 106.1(4) . . . . ?
B4A C1 B1A B5A 66.4(6) . . . 2_556 ?
B4A C1 B1A B5A -35.8(4) . . . . ?
B4A C1 B2A B1A -104.1(4) . . . . ?
B4A C1 B2A B3A 38.0(3) . . . . ?
B4A C1 B2A B4A -1.6(4) . . . 2_556 ?
B4A C1 B2A B5A -63.8(5) . . . 2_556 ?
B4A C1 B3A B2A -140.7(3) . . . . ?
B4A C1 B3A B3A -39.6(5) . . . 2_556 ?
B4A C1 B3A B4A -101.9(4) . . . 2_556 ?
B4A C1 B5A B1A 141.9(3) . . . . ?
B4A C1 B5A B1A 102.3(5) . . . 2_556 ?
B4A C1 B5A B2A 40.2(4) . . . 2_556 ?
B4A B2A B3A C1 135.0(3) 2_556 . . . ?
B4A B2A B3A B3A 36.9(6) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.1(3) 2_556 . . . ?
B4A B3A B4A C1 96.8(5) 2_556 . . . ?
B4A B3A B4A B2A -0.7(9) 2_556 . . 2_556 ?
B4A B3A B4A B3A -38.1(6) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.4(6) 2_556 . . . ?
B4B C1 C2 C3 131.2(7) . . . . ?
B4B C1 C2 C6 -49.5(7) . . . . ?
B4B C1 B1B B2B 102.8(7) . . . . ?
B4B C1 B1B B4B 62.6(11) . . . 2_556 ?
B4B C1 B1B B5B -40.3(7) . . . . ?
B4B C1 B1B B5B -1.9(11) . . . 2_556 ?
B4B C1 B2B B1B -106.3(7) . . . . ?
B4B C1 B2B B3B -4.8(11) . . . 2_556 ?
B4B C1 B2B B3B 35.6(7) . . . . ?
B4B C1 B2B B4B -67.0(10) . . . 2_556 ?
B4B C1 B3B B2B -142.5(7) . . . . ?
B4B C1 B3B B2B -39.9(10) . . . 2_556 ?
B4B C1 B3B B3B -102.2(13) . . . 2_556 ?
B4B C1 B5B B1B 139.6(7) . . . . ?
B4B C1 B5B B1B 37.1(10) . . . 2_556 ?
B4B C1 B5B B5B 100.1(13) . . . 2_556 ?
B4B B1B B2B C1 134.7(8) 2_556 . . . ?
B4B B1B B2B B3B 100.8(9) 2_556 . . . ?
B4B B1B B2B B3B 37.0(11) 2_556 . . 2_556 ?
B4B B1B B5B C1 -97.4(10) 2_556 . . . ?
B4B B1B B5B B1B -1(2) 2_556 . . 2_556 ?
B4B B1B B5B B4B -62.8(12) 2_556 . . . ?
B4B B1B B5B B5B 38.2(10) 2_556 . . 2_556 ?
B4B B2B B3B C1 97.0(10) 2_556 . . . ?
B4B B2B B3B B2B 0(2) 2_556 . . 2_556 ?
B4B B2B B3B B3B -36.9(10) 2_556 . . 2_556 ?
B4B B2B B3B B4B 64.4(13) 2_556 . . . ?
B5A C1 C2 C3 93.2(4) . . . . ?
B5A C1 C2 C6 -87.5(4) . . . . ?
B5A C1 B1A B1A 39.3(5) . . . 2_556 ?
B5A C1 B1A B2A 141.8(3) . . . . ?
B5A C1 B1A B5A 102.2(4) . . . 2_556 ?
B5A C1 B2A B1A -36.8(3) . . . . ?
B5A C1 B2A B3A 105.3(3) . . . . ?
B5A C1 B2A B4A 65.7(5) . . . 2_556 ?
B5A C1 B2A B5A 3.5(4) . . . 2_556 ?
B5A C1 B3A B2A -105.6(4) . . . . ?
B5A C1 B3A B3A -4.5(7) . . . 2_556 ?
B5A C1 B3A B4A -66.8(6) . . . 2_556 ?
B5A C1 B3A B4A 35.1(4) . . . . ?
B5A C1 B4A B2A -40.6(4) . . . 2_556 ?
B5A C1 B4A B3A -142.9(3) . . . . ?
B5A C1 B4A B3A -103.5(5) . . . 2_556 ?
B5A B1A B2A C1 134.4(3) 2_556 . . . ?
B5A B1A B2A C1 33.7(3) . . . . ?
B5A B1A B2A B3A 101.0(4) 2_556 . . . ?
B5A B1A B2A B3A 0.3(4) . . . . ?
B5A B1A B2A B4A -63.8(5) . . . 2_556 ?
B5A B1A B2A B4A 36.9(5) 2_556 . . 2_556 ?
B5A B1A B2A B5A -100.7(3) . . . 2_556 ?
B5A B1A B5A C1 -96.6(5) 2_556 . . . ?
B5A B1A B5A B1A 38.1(6) 2_556 . . 2_556 ?
B5A B1A B5A B2A 0.6(9) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.7(6) 2_556 . . . ?
B5A B2A B3A C1 97.9(5) 2_556 . . . ?
B5A B2A B3A B3A -0.2(9) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(6) 2_556 . . . ?
B5A B2A B3A B4A -37.1(5) 2_556 . . 2_556 ?
B5B C1 C2 C3 55.4(9) . . . . ?
B5B C1 C2 C6 -125.3(9) . . . . ?
B5B C1 B1B B2B 143.1(7) . . . . ?
B5B C1 B1B B4B 102.9(10) . . . 2_556 ?
B5B C1 B1B B5B 38.3(8) . . . 2_556 ?
B5B C1 B2B B1B -34.9(8) . . . . ?
B5B C1 B2B B3B 107.0(9) . . . . ?
B5B C1 B2B B3B 66.6(13) . . . 2_556 ?
B5B C1 B2B B4B 4.5(13) . . . 2_556 ?
B5B C1 B3B B2B 0.1(16) . . . 2_556 ?
B5B C1 B3B B2B -102.5(10) . . . . ?
B5B C1 B3B B3B -62.2(18) . . . 2_556 ?
B5B C1 B3B B4B 40.0(10) . . . . ?
B5B C1 B4B B1B -37.4(8) . . . 2_556 ?
B5B C1 B4B B2B -100.2(9) . . . 2_556 ?
B5B C1 B4B B3B -140.2(7) . . . . ?
B5B B1B B2B C1 32.1(6) . . . . ?
B5B B1B B2B C1 95.3(13) 2_556 . . . ?
B5B B1B B2B B3B -65.5(13) . . . 2_556 ?
B5B B1B B2B B3B -2.4(19) 2_556 . . 2_556 ?
B5B B1B B2B B3B 61.4(14) 2_556 . . . ?
B5B B1B B2B B3B -1.7(10) . . . . ?
B5B B1B B2B B4B -102.5(9) . . . 2_556 ?
B5B B1B B2B B4B -39.4(11) 2_556 . . 2_556 ?
B5B B1B B5B C1 -135.6(6) 2_556 . . . ?
B5B B1B B5B B1B -39.1(12) 2_556 . . 2_556 ?
B5B B1B B5B B4B -101.0(8) 2_556 . . . ?

_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scl0470_tjc_mof_vt_2_19_330_00
_database_code_depnum_ccdc_archive 'CCDC 2449405'
loop_
_audit_author_name
_audit_author_address
'Hunter Windsor'
;The University of Sydney
Australia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;

_audit_creation_date             2025-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 B5 N1 O4 Zn1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7567(4)
_cell_length_b                   13.4002(4)
_cell_length_c                   17.1866(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.538(2)
_cell_angle_gamma                90
_cell_volume                     4318.19(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4684
_cell_measurement_temperature    330.00(10)
_cell_measurement_theta_max      72.3080
_cell_measurement_theta_min      4.7130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64869
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.993
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20260
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.397
_diffrn_reflns_theta_min         4.055
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_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      0.0203308000
_diffrn_orient_matrix_UB_12      -0.0820294000
_diffrn_orient_matrix_UB_13      0.0593725000
_diffrn_orient_matrix_UB_21      -0.0056612000
_diffrn_orient_matrix_UB_22      -0.0789954000
_diffrn_orient_matrix_UB_23      -0.0650283000
_diffrn_orient_matrix_UB_31      0.0793968000
_diffrn_orient_matrix_UB_32      0.0151892000
_diffrn_orient_matrix_UB_33      -0.0173046000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3108
_reflns_number_total             4175
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.027
_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)+(0.0728P)²+1.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
All non-hydrogen atoms were refined with anisotropic displacement
parameters, with hydrogen atoms being added in their calculated
positions and refined using riding thermal parameters. A DMF
solvent molecule was located from the difference map and refined
across two orientations. The occupancies of the minor and major
components were refined competitively. Equivalent C-N bond
distances in the disordered DMF solvent molecule were restrained
to be similar with SADI, and rigid body restraints were used to
achieve physically realistic displacement parameters. A second
orientation of the carborane boron atoms could be located
from the difference map and was modelled accordingly, with the
occupancies of the two components being refined competitively.
The displacement parameters of the disordered boron atoms were
restrained to be similar with rigid bond restraints.
;
_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
 N2B-C16B \\sim N2A-C16A \\sim N2A-C17A \\sim N2B-C17B
 with sigma of 0.02
 N2A-C15A \\sim N2B-C15B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, B1A, B1B, B2A, B2B, B3A, B3B, B4A, B4B, B5A, B5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N2A, N2B, C15A, C15B, C16A, C16B, C17A, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. 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)
 Sof(B1B)=Sof(H1B)=Sof(B2B)=Sof(H2B)=Sof(B3B)=Sof(H3B)=Sof(B4B)=Sof(H4B)=
 Sof(B5B)=Sof(H5B)=1-FVAR(2)
 Sof(B1A)=Sof(H1A)=Sof(B2A)=Sof(H2A)=Sof(B3A)=Sof(H3A)=Sof(B4A)=Sof(H4A)=
 Sof(B5A)=Sof(H5A)=FVAR(2)
5.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)
5.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
5.c Boron cage BH refined with riding coordinates:
 B1A(H1A), B1B(H1B), B2A(H2A), B2B(H2B), B3A(H3A), B3B(H3B), B4A(H4A),
 B4B(H4B), B5A(H5A), B5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42172(2) 0.74978(2) 0.74764(2) 0.03164(12) Uani 1 1 d . . . . .
O1 O 0.44371(8) 0.64961(12) 0.83330(8) 0.0558(4) Uani 1 1 d . . . . .
O2 O 0.56280(7) 0.64250(11) 0.83403(8) 0.0531(4) Uani 1 1 d . . . . .
O3 O 0.44152(7) 0.85084(11) 0.66339(8) 0.0535(4) Uani 1 1 d . . . . .
O4 O 0.56060(7) 0.85678(12) 0.66973(8) 0.0552(4) Uani 1 1 d . . . . .
O5 O 0.24976(12) 1.00413(19) 0.41936(14) 0.0959(7) Uani 1 1 d . . . . .
N1 N 0.31221(9) 0.74955(10) 0.74715(10) 0.0393(4) Uani 1 1 d . . . . .
N2A N 0.2461(10) 0.9810(7) 0.5494(5) 0.089(2) Uani 0.541(6) 1 d D . P A 1
N2B N 0.2506(11) 1.0233(9) 0.5486(7) 0.097(3) Uani 0.459(6) 1 d D . P A 2
C1 C 0.08291(9) 0.75005(12) 0.74845(12) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.16344(11) 0.74999(12) 0.74766(13) 0.0422(5) Uani 1 1 d . . . . .
C3 C 0.20335(9) 0.81833(17) 0.79084(13) 0.0531(5) Uani 1 1 d . . . . .
H3 H 0.180723 0.865926 0.820866 0.064 Uiso 1 1 calc R U . . .
C4 C 0.27654(9) 0.81545(16) 0.78909(12) 0.0508(5) Uani 1 1 d . . . . .
H4 H 0.302397 0.861762 0.818623 0.061 Uiso 1 1 calc R U . . .
C5 C 0.27434(9) 0.68365(16) 0.70574(12) 0.0507(5) Uani 1 1 d . . . . .
H5 H 0.298527 0.637057 0.676252 0.061 Uiso 1 1 calc R U . . .
C6 C 0.20107(9) 0.68110(16) 0.70444(12) 0.0522(5) Uani 1 1 d . . . . .
H6 H 0.176748 0.633405 0.674719 0.063 Uiso 1 1 calc R U . . .
C7 C 0.50293(10) 0.62168(14) 0.86113(10) 0.0422(4) Uani 1 1 d . . . . .
C8 C 0.50176(9) 0.55849(14) 0.93284(10) 0.0399(4) Uani 1 1 d . . . . .
C9 C 0.43897(11) 0.54443(19) 0.97197(13) 0.0572(6) Uani 1 1 d . . . . .
H9 H 0.397223 0.574421 0.953235 0.069 Uiso 1 1 calc R U . . .
C10 C 0.43738(11) 0.48656(18) 1.03839(12) 0.0550(6) Uani 1 1 d . . . . .
H10 H 0.394664 0.478045 1.063835 0.066 Uiso 1 1 calc R U . . .
C11 C 0.50103(10) 0.87845(14) 0.63899(10) 0.0418(4) Uani 1 1 d . . . . .
C12 C 0.50059(9) 0.94158(14) 0.56717(10) 0.0406(4) Uani 1 1 d . . . . .
C13 C 0.56350(11) 0.97381(19) 0.53589(13) 0.0589(6) Uani 1 1 d . . . . .
H13 H 0.606807 0.956991 0.560047 0.071 Uiso 1 1 calc R U . . .
C14 C 0.56264(11) 1.03079(19) 0.46906(13) 0.0598(6) Uani 1 1 d . . . . .
H14 H 0.605542 1.050881 0.448127 0.072 Uiso 1 1 calc R U . . .
C15A C 0.2509(3) 1.0334(7) 0.4867(4) 0.0779(18) Uani 0.541(6) 1 d D . P A 1
H15A H 0.255860 1.101897 0.493626 0.093 Uiso 0.541(6) 1 calc R U P A 1
C15B C 0.2474(4) 0.9707(8) 0.4858(5) 0.077(2) Uani 0.459(6) 1 d D . P A 2
H15B H 0.242817 0.901952 0.491190 0.092 Uiso 0.459(6) 1 calc R U P A 2
C16A C 0.2536(12) 1.0208(17) 0.6277(7) 0.156(7) Uani 0.541(6) 1 d D . P A 1
H16A H 0.211180 1.006800 0.655798 0.233 Uiso 0.541(6) 1 calc R U P A 1
H16B H 0.260720 1.091643 0.625260 0.233 Uiso 0.541(6) 1 calc R U P A 1
H16C H 0.293851 0.990244 0.653858 0.233 Uiso 0.541(6) 1 calc R U P A 1
C16B C 0.2393(15) 0.979(2) 0.6249(9) 0.172(10) Uani 0.459(6) 1 d D . P A 2
H16D H 0.280944 0.988770 0.657668 0.258 Uiso 0.459(6) 1 calc R U P A 2
H16E H 0.230511 0.908582 0.618989 0.258 Uiso 0.459(6) 1 calc R U P A 2
H16F H 0.198945 1.009767 0.648233 0.258 Uiso 0.459(6) 1 calc R U P A 2
C17A C 0.2381(4) 0.8751(6) 0.5426(5) 0.133(3) Uani 0.541(6) 1 d D . P A 1
H17A H 0.268620 0.842722 0.580586 0.199 Uiso 0.541(6) 1 calc R U P A 1
H17B H 0.250952 0.854364 0.491377 0.199 Uiso 0.541(6) 1 calc R U P A 1
H17C H 0.189416 0.857112 0.551288 0.199 Uiso 0.541(6) 1 calc R U P A 1
C17B C 0.2600(4) 1.1302(7) 0.5449(7) 0.141(4) Uani 0.459(6) 1 d D . P A 2
H17D H 0.254025 1.152046 0.491943 0.212 Uiso 0.459(6) 1 calc R U P A 2
H17E H 0.306991 1.147277 0.563974 0.212 Uiso 0.459(6) 1 calc R U P A 2
H17F H 0.225177 1.162210 0.576344 0.212 Uiso 0.459(6) 1 calc R U P A 2
B1A B 0.0410(2) 0.8580(4) 0.7758(5) 0.0588(15) Uani 0.715(11) 1 d . . P B 3
H1A H 0.068359 0.927759 0.792088 0.071 Uiso 0.715(11) 1 calc R U P B 3
B1B B 0.0387(6) 0.8129(13) 0.8197(10) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H1B H 0.064968 0.855984 0.866774 0.073 Uiso 0.285(11) 1 calc R U P B 4
B2A B 0.0441(2) 0.7518(5) 0.8362(3) 0.0582(16) Uani 0.715(11) 1 d . . P B 3
H2A H 0.073777 0.752583 0.892300 0.070 Uiso 0.715(11) 1 calc R U P B 3
B2B B 0.0402(6) 0.6839(13) 0.8204(9) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H2B H 0.068399 0.642496 0.867165 0.074 Uiso 0.285(11) 1 calc R U P B 4
B3A B 0.0416(2) 0.6448(4) 0.7759(5) 0.0574(15) Uani 0.715(11) 1 d . . P B 3
H3A H 0.069367 0.575368 0.792416 0.069 Uiso 0.715(11) 1 calc R U P B 3
B3B B 0.0392(5) 0.6415(10) 0.7236(13) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H3B H 0.065406 0.571453 0.707214 0.073 Uiso 0.285(11) 1 calc R U P B 4
B4A B 0.0356(2) 0.6863(5) 0.6778(4) 0.0593(16) Uani 0.715(11) 1 d . . P B 3
H4A H 0.059626 0.643879 0.630389 0.071 Uiso 0.715(11) 1 calc R U P B 3
B4B B 0.0394(6) 0.7464(13) 0.6639(7) 0.061(4) Uani 0.285(11) 1 d . . P B 4
H4B H 0.065586 0.744576 0.607408 0.073 Uiso 0.285(11) 1 calc R U P B 4
B5A B 0.0363(2) 0.8160(5) 0.6778(3) 0.0588(15) Uani 0.715(11) 1 d . . P B 3
H5A H 0.061173 0.858115 0.630738 0.071 Uiso 0.715(11) 1 calc R U P B 3
B5B B 0.0395(5) 0.8525(10) 0.7249(14) 0.063(4) Uani 0.285(11) 1 d . . P B 4
H5B H 0.066429 0.922273 0.709081 0.075 Uiso 0.285(11) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9353(4) 2_656 ?
Zn1 O1 2.0265(13) . ?
Zn1 O2 2.0353(13) 2_656 ?
Zn1 O3 2.0240(13) . ?
Zn1 O4 2.0390(13) 2_656 ?
Zn1 N1 2.0539(18) . ?
O1 C7 1.255(2) . ?
O2 C7 1.259(2) . ?
O3 C11 1.259(2) . ?
O4 C11 1.257(2) . ?
O5 C15A 1.221(9) . ?
O5 C15B 1.228(10) . ?
N1 C4 1.331(2) . ?
N1 C5 1.328(2) . ?
N2A C15A 1.292(9) . ?
N2A C16A 1.451(12) . ?
N2A C17A 1.431(10) . ?
N2B C15B 1.290(11) . ?
N2B C16B 1.462(14) . ?
N2B C17B 1.444(12) . ?
C1 C2 1.511(3) . ?
C1 B1A 1.718(5) . ?
C1 B1B 1.718(11) . ?
C1 B2A 1.692(5) . ?
C1 B2B 1.734(11) . ?
C1 B3A 1.683(4) . ?
C1 B3B 1.717(11) . ?
C1 B4A 1.713(5) . ?
C1 B4B 1.648(12) . ?
C1 B5A 1.721(5) . ?
C1 B5B 1.642(11) . ?
C2 C3 1.386(3) . ?
C2 C6 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.374(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(2) . ?
C8 C9 1.385(3) . ?
C8 C10 1.372(3) 5_667 ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.496(2) . ?
C12 C13 1.379(3) . ?
C12 C14 1.375(3) 5_676 ?
C13 H13 0.9300 . ?
C13 C14 1.379(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 . ?
B1A B1A 1.753(11) 2_556 ?
B1A H1A 1.1000 . ?
B1A B2A 1.762(7) . ?
B1A B5A 1.775(7) . ?
B1A B5A 1.765(9) 2_556 ?
B1B H1B 1.1000 . ?
B1B B2B 1.73(2) . ?
B1B B4B 1.74(2) 2_556 ?
B1B B5B 1.72(2) 2_556 ?
B1B B5B 1.71(2) . ?
B2A H2A 1.1000 . ?
B2A B3A 1.769(7) . ?
B2A B4A 1.745(8) 2_556 ?
B2A B5A 1.748(8) 2_556 ?
B2B H2B 1.1000 . ?
B2B B3B 1.758(19) . ?
B2B B3B 1.75(2) 2_556 ?
B2B B4B 1.74(2) 2_556 ?
B3A B3A 1.775(11) 2_556 ?
B3A H3A 1.1000 . ?
B3A B4A 1.760(9) 2_556 ?
B3A B4A 1.776(7) . ?
B3B B3B 1.75(3) 2_556 ?
B3B H3B 1.1000 . ?
B3B B4B 1.74(2) . ?
B4A H4A 1.1000 . ?
B4A B5A 1.739(9) . ?
B4B H4B 1.1000 . ?
B4B B5B 1.77(2) . ?
B5A H5A 1.1000 . ?
B5B B5B 1.73(3) 2_556 ?
B5B H5B 1.1000 . ?

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 78.23(4) . 2_656 ?
O1 Zn1 O2 90.18(7) . 2_656 ?
O1 Zn1 O4 86.20(8) . 2_656 ?
O1 Zn1 N1 100.72(6) . . ?
O2 Zn1 Zn1 81.84(4) 2_656 2_656 ?
O2 Zn1 O4 162.45(6) 2_656 2_656 ?
O2 Zn1 N1 99.05(6) 2_656 . ?
O3 Zn1 Zn1 79.47(4) . 2_656 ?
O3 Zn1 O1 157.69(6) . . ?
O3 Zn1 O2 86.96(7) . 2_656 ?
O3 Zn1 O4 89.90(7) . 2_656 ?
O3 Zn1 N1 101.58(6) . . ?
O4 Zn1 Zn1 80.61(4) 2_656 2_656 ?
O4 Zn1 N1 98.50(6) 2_656 . ?
N1 Zn1 Zn1 178.65(5) . 2_656 ?
C7 O1 Zn1 129.45(12) . . ?
C7 O2 Zn1 123.84(13) . 2_656 ?
C11 O3 Zn1 128.06(12) . . ?
C11 O4 Zn1 125.54(12) . 2_656 ?
C4 N1 Zn1 120.92(13) . . ?
C5 N1 Zn1 121.58(12) . . ?
C5 N1 C4 117.50(16) . . ?
C15A N2A C16A 124.5(13) . . ?
C15A N2A C17A 118.7(10) . . ?
C17A N2A C16A 116.6(10) . . ?
C15B N2B C16B 121.6(15) . . ?
C15B N2B C17B 120.5(13) . . ?
C17B N2B C16B 117.7(13) . . ?
C2 C1 B1A 117.93(19) . . ?
C2 C1 B1B 120.6(4) . . ?
C2 C1 B2A 117.5(2) . . ?
C2 C1 B2B 119.1(4) . . ?
C2 C1 B3A 118.05(19) . . ?
C2 C1 B3B 117.9(3) . . ?
C2 C1 B4A 119.5(2) . . ?
C2 C1 B4B 117.6(4) . . ?
C2 C1 B5A 118.9(2) . . ?
C2 C1 B5B 119.2(4) . . ?
B1A C1 B5A 62.1(3) . . ?
B1B C1 B2B 60.1(8) . . ?
B2A C1 B1A 62.2(3) . . ?
B2A C1 B4A 114.3(3) . . ?
B2A C1 B5A 113.5(2) . . ?
B3A C1 B1A 114.3(3) . . ?
B3A C1 B2A 63.2(3) . . ?
B3A C1 B4A 63.0(3) . . ?
B3A C1 B5A 113.5(3) . . ?
B3B C1 B1B 110.8(7) . . ?
B3B C1 B2B 61.2(7) . . ?
B4A C1 B1A 112.4(3) . . ?
B4A C1 B5A 60.9(3) . . ?
B4B C1 B1B 113.9(6) . . ?
B4B C1 B2B 112.7(6) . . ?
B4B C1 B3B 62.2(7) . . ?
B5B C1 B1B 61.3(7) . . ?
B5B C1 B2B 111.6(7) . . ?
B5B C1 B3B 114.6(8) . . ?
B5B C1 B4B 65.0(8) . . ?
C3 C2 C1 121.38(17) . . ?
C3 C2 C6 116.78(18) . . ?
C6 C2 C1 121.84(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(19) . . ?
C4 C3 H3 120.2 . . ?
N1 C4 C3 123.18(18) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C6 123.06(18) . . ?
C6 C5 H5 118.5 . . ?
C2 C6 H6 120.1 . . ?
C5 C6 C2 119.79(19) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 O2 125.61(17) . . ?
O1 C7 C8 116.79(15) . . ?
O2 C7 C8 117.60(16) . . ?
C9 C8 C7 120.57(17) . . ?
C10 C8 C7 121.04(16) 5_667 . ?
C10 C8 C9 118.39(18) 5_667 . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.03(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C10 C9 120.58(18) 5_667 . ?
C8 C10 H10 119.7 5_667 . ?
C9 C10 H10 119.7 . . ?
O3 C11 C12 117.13(16) . . ?
O4 C11 O3 125.33(17) . . ?
O4 C11 C12 117.54(16) . . ?
C13 C12 C11 120.86(17) . . ?
C14 C12 C11 120.74(16) 5_676 . ?
C14 C12 C13 118.40(18) 5_676 . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.47(18) . . ?
C14 C13 H13 119.8 . . ?
C12 C14 C13 121.11(18) 5_676 . ?
C12 C14 H14 119.4 5_676 . ?
C13 C14 H14 119.4 . . ?
O5 C15A N2A 128.0(11) . . ?
O5 C15A H15A 116.0 . . ?
N2A C15A H15A 116.0 . . ?
O5 C15B N2B 125.2(12) . . ?
O5 C15B H15B 117.4 . . ?
N2B C15B H15B 117.4 . . ?
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 B1A B1A 105.3(4) . 2_556 ?
C1 B1A H1A 124.8 . . ?
C1 B1A B2A 58.2(2) . . ?
C1 B1A B5A 104.1(4) . 2_556 ?
C1 B1A B5A 59.0(2) . . ?
B1A B1A H1A 121.7 2_556 . ?
B1A B1A B2A 108.2(3) 2_556 . ?
B1A B1A B5A 60.0(5) 2_556 . ?
B2A B1A H1A 121.9 . . ?
B2A B1A B5A 107.7(3) . . ?
B5A B1A H1A 122.6 2_556 . ?
B5A B1A H1A 121.5 . . ?
B5A B1A B5A 107.9(3) 2_556 . ?
C1 B1B H1B 124.5 . . ?
C1 B1B B2B 60.4(6) . . ?
C1 B1B B4B 106.8(10) . 2_556 ?
C1 B1B B5B 104.8(12) . 2_556 ?
B2B B1B H1B 120.8 . . ?
B4B B1B H1B 120.8 2_556 . ?
B5B B1B C1 57.1(6) . . ?
B5B B1B H1B 121.4 . . ?
B5B B1B H1B 121.7 2_556 . ?
B5B B1B B2B 109.0(8) 2_556 . ?
B5B B1B B2B 108.4(9) . . ?
B5B B1B B5B 60.7(12) . 2_556 ?
C1 B2A B1A 59.6(2) . . ?
C1 B2A H2A 124.2 . . ?
C1 B2A B3A 58.2(2) . . ?
C1 B2A B4A 104.9(4) . 2_556 ?
C1 B2A B5A 105.9(4) . 2_556 ?
B1A B2A H2A 121.1 . . ?
B1A B2A B3A 108.0(4) . . ?
B3A B2A H2A 121.8 . . ?
B4A B2A B1A 108.0(3) 2_556 . ?
B4A B2A H2A 122.5 2_556 . ?
B4A B2A B3A 60.1(4) 2_556 . ?
B5A B2A B1A 60.4(4) 2_556 . ?
B5A B2A H2A 122.0 2_556 . ?
B5A B2A B3A 108.0(3) 2_556 . ?
C1 B2B H2B 123.9 . . ?
C1 B2B B3B 105.2(11) . 2_556 ?
C1 B2B B3B 58.9(6) . . ?
C1 B2B B4B 106.2(9) . 2_556 ?
B1B B2B C1 59.5(6) . . ?
B1B B2B H2B 121.2 . . ?
B1B B2B B3B 108.5(9) . . ?
B3B B2B H2B 122.6 2_556 . ?
B3B B2B H2B 121.4 . . ?
B3B B2B B3B 59.9(12) 2_556 . ?
B4B B2B H2B 121.8 2_556 . ?
B4B B2B B3B 108.3(9) 2_556 . ?
C1 B3A B2A 58.6(2) . . ?
C1 B3A B3A 105.3(4) . 2_556 ?
C1 B3A H3A 124.2 . . ?
C1 B3A B4A 104.6(4) . 2_556 ?
C1 B3A B4A 59.3(2) . . ?
B2A B3A H3A 122.0 . . ?
B2A B3A B4A 107.6(3) . . ?
B3A B3A H3A 122.2 2_556 . ?
B3A B3A B4A 59.4(5) 2_556 . ?
B4A B3A B2A 59.3(4) 2_556 . ?
B4A B3A H3A 121.8 . . ?
B4A B3A H3A 122.7 2_556 . ?
B4A B3A B4A 107.4(3) 2_556 . ?
C1 B3B B2B 59.9(6) . . ?
C1 B3B B2B 103.2(10) . 2_556 ?
C1 B3B B3B 105.9(10) . 2_556 ?
C1 B3B H3B 125.0 . . ?
C1 B3B B4B 56.9(6) . . ?
B2B B3B B2B 107.0(8) 2_556 . ?
B2B B3B H3B 121.7 . . ?
B2B B3B H3B 123.2 2_556 . ?
B3B B3B B2B 59.8(13) 2_556 . ?
B3B B3B H3B 121.4 2_556 . ?
B4B B3B B2B 107.3(8) . . ?
B4B B3B H3B 122.0 . . ?
C1 B4A B2A 105.8(4) . 2_556 ?
C1 B4A B3A 57.7(2) . . ?
C1 B4A B3A 104.7(4) . 2_556 ?
C1 B4A H4A 124.6 . . ?
C1 B4A B5A 59.8(2) . . ?
B2A B4A B3A 108.7(3) 2_556 . ?
B2A B4A H4A 121.6 2_556 . ?
B3A B4A B3A 60.3(5) 2_556 . ?
B3A B4A H4A 121.7 . . ?
B3A B4A H4A 122.0 2_556 . ?
B5A B4A B3A 108.2(3) . . ?
B5A B4A H4A 120.9 . . ?
C1 B4B B1B 103.9(10) . 2_556 ?
C1 B4B B2B 106.5(10) . 2_556 ?
C1 B4B B3B 60.9(6) . . ?
C1 B4B H4B 123.8 . . ?
C1 B4B B5B 57.3(6) . . ?
B1B B4B H4B 123.4 2_556 . ?
B1B B4B B5B 58.7(11) 2_556 . ?
B2B B4B B3B 60.3(11) 2_556 . ?
B2B B4B H4B 122.1 2_556 . ?
B2B B4B B5B 106.4(8) 2_556 . ?
B3B B4B H4B 120.7 . . ?
B3B B4B B5B 107.5(10) . . ?
B5B B4B H4B 123.2 . . ?
C1 B5A B1A 58.8(2) . . ?
C1 B5A B1A 104.6(4) . 2_556 ?
C1 B5A B2A 105.3(4) . 2_556 ?
C1 B5A B4A 59.3(3) . . ?
C1 B5A H5A 124.4 . . ?
B1A B5A B1A 59.4(5) 2_556 . ?
B1A B5A H5A 121.6 . . ?
B1A B5A H5A 122.6 2_556 . ?
B2A B5A B1A 107.9(3) 2_556 . ?
B2A B5A H5A 122.2 2_556 . ?
B4A B5A B1A 108.5(4) . . ?
B4A B5A H5A 121.1 . . ?
C1 B5B B1B 61.6(6) . . ?
C1 B5B B1B 105.3(11) . 2_556 ?
C1 B5B B4B 57.7(6) . . ?
C1 B5B B5B 107.6(11) . 2_556 ?
C1 B5B H5B 122.9 . . ?
B1B B5B B4B 108.3(8) . . ?
B1B B5B B4B 60.0(12) 2_556 . ?
B1B B5B B5B 59.8(14) . 2_556 ?
B1B B5B B5B 59.5(8) 2_556 2_556 ?
B1B B5B H5B 122.9 2_556 . ?
B1B B5B H5B 120.9 . . ?
B4B B5B H5B 122.1 . . ?
B5B B5B B4B 107.9(8) 2_556 . ?
B5B B5B H5B 121.8 2_556 . ?

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 170.53(13) . . . . ?
Zn1 O2 C7 O1 13.4(3) 2_656 . . . ?
Zn1 O2 C7 C8 -166.40(13) 2_656 . . . ?
Zn1 O3 C11 O4 -9.5(3) . . . . ?
Zn1 O3 C11 C12 170.06(13) . . . . ?
Zn1 O4 C11 O3 13.3(3) 2_656 . . . ?
Zn1 O4 C11 C12 -166.17(13) 2_656 . . . ?
Zn1 N1 C4 C3 -179.90(18) . . . . ?
Zn1 N1 C5 C6 179.65(17) . . . . ?
O1 C7 C8 C9 -9.0(3) . . . . ?
O1 C7 C8 C10 171.3(2) . . . 5_667 ?
O2 C7 C8 C9 170.8(2) . . . . ?
O2 C7 C8 C10 -8.9(3) . . . 5_667 ?
O3 C11 C12 C13 -179.0(2) . . . . ?
O3 C11 C12 C14 1.2(3) . . . 5_676 ?
O4 C11 C12 C13 0.5(3) . . . . ?
O4 C11 C12 C14 -179.2(2) . . . 5_676 ?
N1 C5 C6 C2 0.2(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C1 C2 C6 C5 -179.7(2) . . . . ?
C1 B1A B2A B3A -33.5(2) . . . . ?
C1 B1A B2A B4A -97.1(4) . . . 2_556 ?
C1 B1A B2A B5A -134.4(3) . . . 2_556 ?
C1 B1A B5A B1A 134.5(2) . . . 2_556 ?
C1 B1A B5A B2A 97.4(4) . . . 2_556 ?
C1 B1A B5A B4A 33.9(2) . . . . ?
C1 B1B B2B B3B -97.4(13) . . . 2_556 ?
C1 B1B B2B B3B -34.1(6) . . . . ?
C1 B1B B2B B4B -135.1(9) . . . 2_556 ?
C1 B1B B5B B1B 98.3(13) . . . 2_556 ?
C1 B1B B5B B4B 34.9(6) . . . . ?
C1 B1B B5B B5B 135.4(7) . . . 2_556 ?
C1 B2A B3A B3A -97.5(5) . . . 2_556 ?
C1 B2A B3A B4A -34.8(2) . . . . ?
C1 B2A B3A B4A -134.9(3) . . . 2_556 ?
C1 B2B B3B B2B -95.6(12) . . . 2_556 ?
C1 B2B B3B B3B -134.7(6) . . . 2_556 ?
C1 B2B B3B B4B -32.7(6) . . . . ?
C1 B3A B4A B2A -97.3(4) . . . 2_556 ?
C1 B3A B4A B3A -135.1(2) . . . 2_556 ?
C1 B3A B4A B5A -33.4(2) . . . . ?
C1 B3B B4B B1B -96.4(12) . . . 2_556 ?
C1 B3B B4B B2B -133.9(8) . . . 2_556 ?
C1 B3B B4B B5B -34.6(6) . . . . ?
C1 B4A B5A B1A -96.5(5) . . . 2_556 ?
C1 B4A B5A B1A -33.7(2) . . . . ?
C1 B4A B5A B2A -134.1(3) . . . 2_556 ?
C1 B4B B5B B1B -136.4(8) . . . 2_556 ?
C1 B4B B5B B1B -36.5(6) . . . . ?
C1 B4B B5B B5B -99.8(16) . . . 2_556 ?
C2 C1 B1A B1A 149.6(4) . . . 2_556 ?
C2 C1 B1A B2A -108.1(3) . . . . ?
C2 C1 B1A B5A -147.6(3) . . . 2_556 ?
C2 C1 B1A B5A 109.7(3) . . . . ?
C2 C1 B1B B2B -108.2(6) . . . . ?
C2 C1 B1B B4B -147.9(7) . . . 2_556 ?
C2 C1 B1B B5B 108.8(6) . . . . ?
C2 C1 B1B B5B 148.1(8) . . . 2_556 ?
C2 C1 B2A B1A 108.8(2) . . . . ?
C2 C1 B2A B3A -109.3(2) . . . . ?
C2 C1 B2A B4A -148.8(3) . . . 2_556 ?
C2 C1 B2A B5A 149.1(3) . . . 2_556 ?
C2 C1 B2B B1B 110.6(5) . . . . ?
C2 C1 B2B B3B -147.3(8) . . . 2_556 ?
C2 C1 B2B B3B -107.7(6) . . . . ?
C2 C1 B2B B4B 150.3(8) . . . 2_556 ?
C2 C1 B3A B2A 108.5(3) . . . . ?
C2 C1 B3A B3A -149.9(4) . . . 2_556 ?
C2 C1 B3A B4A -110.8(3) . . . . ?
C2 C1 B3A B4A 147.5(3) . . . 2_556 ?
C2 C1 B3B B2B -148.1(8) . . . 2_556 ?
C2 C1 B3B B2B 109.7(5) . . . . ?
C2 C1 B3B B3B 149.4(10) . . . 2_556 ?
C2 C1 B3B B4B -108.3(6) . . . . ?
C2 C1 B4A B2A -149.0(3) . . . 2_556 ?
C2 C1 B4A B3A 147.9(3) . . . 2_556 ?
C2 C1 B4A B3A 108.6(2) . . . . ?
C2 C1 B4A B5A -108.6(3) . . . . ?
C2 C1 B4B B1B -148.6(7) . . . 2_556 ?
C2 C1 B4B B2B 149.5(8) . . . 2_556 ?
C2 C1 B4B B3B 108.7(5) . . . . ?
C2 C1 B4B B5B -111.3(5) . . . . ?
C2 C1 B5A B1A -108.3(3) . . . . ?
C2 C1 B5A B1A -147.6(3) . . . 2_556 ?
C2 C1 B5A B2A 149.8(3) . . . 2_556 ?
C2 C1 B5A B4A 109.7(3) . . . . ?
C2 C1 B5B B1B -111.0(5) . . . . ?
C2 C1 B5B B1B 147.2(9) . . . 2_556 ?
C2 C1 B5B B4B 109.0(6) . . . . ?
C2 C1 B5B B5B -150.5(11) . . . 2_556 ?
C2 C3 C4 N1 0.3(4) . . . . ?
C3 C2 C6 C5 -0.4(3) . . . . ?
C4 N1 C5 C6 0.1(3) . . . . ?
C5 N1 C4 C3 -0.4(3) . . . . ?
C6 C2 C3 C4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
C8 C9 C10 C8 0.0(4) . . . 5_667 ?
C10 C8 C9 C10 0.0(4) 5_667 . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C12 1.2(4) . . . 5_676 ?
C14 C12 C13 C14 -1.2(4) 5_676 . . . ?
C16A N2A C15A O5 174.8(15) . . . . ?
C16B N2B C15B O5 173.0(18) . . . . ?
C17A N2A C15A O5 0(2) . . . . ?
C17B N2B C15B O5 -2(2) . . . . ?
B1A C1 C2 C3 21.5(4) . . . . ?
B1A C1 C2 C6 -159.1(4) . . . . ?
B1A C1 B2A B3A 141.8(3) . . . . ?
B1A C1 B2A B4A 102.4(4) . . . 2_556 ?
B1A C1 B2A B5A 40.3(3) . . . 2_556 ?
B1A C1 B3A B2A -36.8(4) . . . . ?
B1A C1 B3A B3A 64.8(6) . . . 2_556 ?
B1A C1 B3A B4A 2.1(6) . . . 2_556 ?
B1A C1 B3A B4A 103.9(4) . . . . ?
B1A C1 B4A B2A -4.4(5) . . . 2_556 ?
B1A C1 B4A B3A -67.4(5) . . . 2_556 ?
B1A C1 B4A B3A -106.8(4) . . . . ?
B1A C1 B4A B5A 36.0(3) . . . . ?
B1A C1 B5A B1A -39.4(3) . . . 2_556 ?
B1A C1 B5A B2A -101.9(4) . . . 2_556 ?
B1A C1 B5A B4A -142.1(3) . . . . ?
B1A B1A B2A C1 97.0(5) 2_556 . . . ?
B1A B1A B2A B3A 63.5(6) 2_556 . . . ?
B1A B1A B2A B4A 0.0(8) 2_556 . . 2_556 ?
B1A B1A B2A B5A -37.3(5) 2_556 . . 2_556 ?
B1A B1A B5A C1 -134.5(2) 2_556 . . . ?
B1A B1A B5A B2A -37.1(4) 2_556 . . 2_556 ?
B1A B1A B5A B4A -100.6(3) 2_556 . . . ?
B1A B2A B3A C1 34.1(3) . . . . ?
B1A B2A B3A B3A -63.4(6) . . . 2_556 ?
B1A B2A B3A B4A -0.8(4) . . . . ?
B1A B2A B3A B4A -100.9(3) . . . 2_556 ?
B1B C1 C2 C3 -16.1(9) . . . . ?
B1B C1 C2 C6 163.3(9) . . . . ?
B1B C1 B2B B3B 102.1(10) . . . 2_556 ?
B1B C1 B2B B3B 141.7(7) . . . . ?
B1B C1 B2B B4B 39.7(10) . . . 2_556 ?
B1B C1 B3B B2B 67.1(13) . . . 2_556 ?
B1B C1 B3B B2B -35.1(8) . . . . ?
B1B C1 B3B B3B 4.6(16) . . . 2_556 ?
B1B C1 B3B B4B 106.9(8) . . . . ?
B1B C1 B4B B1B 0.8(10) . . . 2_556 ?
B1B C1 B4B B2B -61.1(11) . . . 2_556 ?
B1B C1 B4B B3B -101.9(8) . . . . ?
B1B C1 B4B B5B 38.1(7) . . . . ?
B1B C1 B5B B1B -101.8(11) . . . 2_556 ?
B1B C1 B5B B4B -140.0(7) . . . . ?
B1B C1 B5B B5B -39.5(13) . . . 2_556 ?
B1B B2B B3B C1 34.3(6) . . . . ?
B1B B2B B3B B2B -61.4(13) . . . 2_556 ?
B1B B2B B3B B3B -100.4(7) . . . 2_556 ?
B1B B2B B3B B4B 1.6(10) . . . . ?
B1B B4B B5B C1 136.4(8) 2_556 . . . ?
B1B B4B B5B B1B 99.9(8) 2_556 . . . ?
B1B B4B B5B B5B 36.6(14) 2_556 . . 2_556 ?
B2A C1 C2 C3 -49.9(4) . . . . ?
B2A C1 C2 C6 129.4(3) . . . . ?
B2A C1 B1A B1A -102.3(5) . . . 2_556 ?
B2A C1 B1A B5A -39.4(4) . . . 2_556 ?
B2A C1 B1A B5A -142.1(3) . . . . ?
B2A C1 B3A B3A 101.6(4) . . . 2_556 ?
B2A C1 B3A B4A 39.0(4) . . . 2_556 ?
B2A C1 B3A B4A 140.7(3) . . . . ?
B2A C1 B4A B2A 64.1(4) . . . 2_556 ?
B2A C1 B4A B3A 1.0(5) . . . 2_556 ?
B2A C1 B4A B3A -38.3(3) . . . . ?
B2A C1 B4A B5A 104.5(3) . . . . ?
B2A C1 B5A B1A -3.0(5) . . . 2_556 ?
B2A C1 B5A B1A 36.4(3) . . . . ?
B2A C1 B5A B2A -65.5(4) . . . 2_556 ?
B2A C1 B5A B4A -105.7(3) . . . . ?
B2A B1A B5A C1 -33.2(2) . . . . ?
B2A B1A B5A B1A 101.3(3) . . . 2_556 ?
B2A B1A B5A B2A 64.2(5) . . . 2_556 ?
B2A B1A B5A B4A 0.7(4) . . . . ?
B2A B3A B4A C1 34.6(2) . . . . ?
B2A B3A B4A B2A -62.7(5) . . . 2_556 ?
B2A B3A B4A B3A -100.5(3) . . . 2_556 ?
B2A B3A B4A B5A 1.2(4) . . . . ?
B2A B4A B5A C1 134.1(3) 2_556 . . . ?
B2A B4A B5A B1A 37.6(4) 2_556 . . 2_556 ?
B2A B4A B5A B1A 100.4(3) 2_556 . . . ?
B2B C1 C2 C3 -86.6(8) . . . . ?
B2B C1 C2 C6 92.8(8) . . . . ?
B2B C1 B1B B4B -39.7(10) . . . 2_556 ?
B2B C1 B1B B5B -143.0(8) . . . . ?
B2B C1 B1B B5B -103.7(11) . . . 2_556 ?
B2B C1 B3B B2B 102.2(10) . . . 2_556 ?
B2B C1 B3B B3B 39.7(12) . . . 2_556 ?
B2B C1 B3B B4B 142.0(7) . . . . ?
B2B C1 B4B B1B 66.8(10) . . . 2_556 ?
B2B C1 B4B B2B 5.0(10) . . . 2_556 ?
B2B C1 B4B B3B -35.8(7) . . . . ?
B2B C1 B4B B5B 104.2(7) . . . . ?
B2B C1 B5B B1B -67.7(15) . . . 2_556 ?
B2B C1 B5B B1B 34.1(9) . . . . ?
B2B C1 B5B B4B -105.9(8) . . . . ?
B2B C1 B5B B5B -5.4(19) . . . 2_556 ?
B2B B1B B5B C1 -33.5(6) . . . . ?
B2B B1B B5B B1B 64.8(13) . . . 2_556 ?
B2B B1B B5B B4B 1.4(10) . . . . ?
B2B B1B B5B B5B 102.0(7) . . . 2_556 ?
B2B B3B B4B C1 133.9(8) 2_556 . . . ?
B2B B3B B4B C1 33.9(6) . . . . ?
B2B B3B B4B B1B 37.5(11) 2_556 . . 2_556 ?
B2B B3B B4B B1B -62.5(13) . . . 2_556 ?
B2B B3B B4B B2B -100.0(8) . . . 2_556 ?
B2B B3B B4B B5B -0.7(10) . . . . ?
B2B B3B B4B B5B 99.3(9) 2_556 . . . ?
B2B B4B B5B C1 99.4(12) 2_556 . . . ?
B2B B4B B5B B1B -37.0(12) 2_556 . . 2_556 ?
B2B B4B B5B B1B 62.9(14) 2_556 . . . ?
B2B B4B B5B B5B 0(2) 2_556 . . 2_556 ?
B3A C1 C2 C3 -122.5(4) . . . . ?
B3A C1 C2 C6 56.8(4) . . . . ?
B3A C1 B1A B1A -65.0(7) . . . 2_556 ?
B3A C1 B1A B2A 37.2(4) . . . . ?
B3A C1 B1A B5A -104.9(4) . . . . ?
B3A C1 B1A B5A -2.2(6) . . . 2_556 ?
B3A C1 B2A B1A -141.8(3) . . . . ?
B3A C1 B2A B4A -39.4(3) . . . 2_556 ?
B3A C1 B2A B5A -101.6(4) . . . 2_556 ?
B3A C1 B4A B2A 102.4(4) . . . 2_556 ?
B3A C1 B4A B3A 39.3(3) . . . 2_556 ?
B3A C1 B4A B5A 142.8(3) . . . . ?
B3A C1 B5A B1A 106.1(4) . . . . ?
B3A C1 B5A B1A 66.7(5) . . . 2_556 ?
B3A C1 B5A B2A 4.2(5) . . . 2_556 ?
B3A C1 B5A B4A -36.0(3) . . . . ?
B3A B3A B4A C1 135.1(2) 2_556 . . . ?
B3A B3A B4A B2A 37.8(4) 2_556 . . 2_556 ?
B3A B3A B4A B5A 101.7(3) 2_556 . . . ?
B3A B4A B5A C1 96.5(5) 2_556 . . . ?
B3A B4A B5A C1 32.5(2) . . . . ?
B3A B4A B5A B1A -0.1(7) 2_556 . . 2_556 ?
B3A B4A B5A B1A 62.8(5) 2_556 . . . ?
B3A B4A B5A B1A -1.1(4) . . . . ?
B3A B4A B5A B1A -64.0(5) . . . 2_556 ?
B3A B4A B5A B2A -101.6(3) . . . 2_556 ?
B3A B4A B5A B2A -37.6(4) 2_556 . . 2_556 ?
B3B C1 C2 C3 -157.4(9) . . . . ?
B3B C1 C2 C6 22.0(9) . . . . ?
B3B C1 B1B B2B 35.6(8) . . . . ?
B3B C1 B1B B4B -4.2(13) . . . 2_556 ?
B3B C1 B1B B5B -107.4(10) . . . . ?
B3B C1 B1B B5B -68.2(14) . . . 2_556 ?
B3B C1 B2B B1B -141.7(7) . . . . ?
B3B C1 B2B B3B -39.6(8) . . . 2_556 ?
B3B C1 B2B B4B -101.9(11) . . . 2_556 ?
B3B C1 B4B B1B 102.7(9) . . . 2_556 ?
B3B C1 B4B B2B 40.8(9) . . . 2_556 ?
B3B C1 B4B B5B 140.0(7) . . . . ?
B3B C1 B5B B1B -0.5(17) . . . 2_556 ?
B3B C1 B5B B1B 101.3(10) . . . . ?
B3B C1 B5B B4B -38.7(10) . . . . ?
B3B C1 B5B B5B 62(2) . . . 2_556 ?
B3B B2B B3B C1 134.7(6) 2_556 . . . ?
B3B B2B B3B B2B 39.1(13) 2_556 . . 2_556 ?
B3B B2B B3B B4B 102.0(8) 2_556 . . . ?
B3B B3B B4B C1 97.1(14) 2_556 . . . ?
B3B B3B B4B B1B 1(2) 2_556 . . 2_556 ?
B3B B3B B4B B2B -36.7(13) 2_556 . . 2_556 ?
B3B B3B B4B B5B 62.6(15) 2_556 . . . ?
B3B B4B B5B C1 36.1(6) . . . . ?
B3B B4B B5B B1B -100.4(9) . . . 2_556 ?
B3B B4B B5B B1B -0.5(10) . . . . ?
B3B B4B B5B B5B -63.8(17) . . . 2_556 ?
B4A C1 C2 C3 164.3(4) . . . . ?
B4A C1 C2 C6 -16.4(4) . . . . ?
B4A C1 B1A B1A 4.3(6) . . . 2_556 ?
B4A C1 B1A B2A 106.6(3) . . . . ?
B4A C1 B1A B5A -35.5(4) . . . . ?
B4A C1 B1A B5A 67.2(5) . . . 2_556 ?
B4A C1 B2A B1A -103.6(3) . . . . ?
B4A C1 B2A B3A 38.3(3) . . . . ?
B4A C1 B2A B4A -1.2(4) . . . 2_556 ?
B4A C1 B2A B5A -63.3(5) . . . 2_556 ?
B4A C1 B3A B2A -140.7(3) . . . . ?
B4A C1 B3A B3A -39.1(4) . . . 2_556 ?
B4A C1 B3A B4A -101.7(4) . . . 2_556 ?
B4A C1 B5A B1A 102.7(4) . . . 2_556 ?
B4A C1 B5A B1A 142.1(3) . . . . ?
B4A C1 B5A B2A 40.2(4) . . . 2_556 ?
B4A B2A B3A C1 134.9(3) 2_556 . . . ?
B4A B2A B3A B3A 37.4(5) 2_556 . . 2_556 ?
B4A B2A B3A B4A 100.1(3) 2_556 . . . ?
B4A B3A B4A C1 97.0(5) 2_556 . . . ?
B4A B3A B4A B2A -0.2(8) 2_556 . . 2_556 ?
B4A B3A B4A B3A -38.0(5) 2_556 . . 2_556 ?
B4A B3A B4A B5A 63.6(5) 2_556 . . . ?
B4B C1 C2 C3 131.2(7) . . . . ?
B4B C1 C2 C6 -49.5(8) . . . . ?
B4B C1 B1B B2B 103.4(7) . . . . ?
B4B C1 B1B B4B 63.7(11) . . . 2_556 ?
B4B C1 B1B B5B -0.3(13) . . . 2_556 ?
B4B C1 B1B B5B -39.6(8) . . . . ?
B4B C1 B2B B1B -105.5(7) . . . . ?
B4B C1 B2B B3B 36.2(8) . . . . ?
B4B C1 B2B B3B -3.3(11) . . . 2_556 ?
B4B C1 B2B B4B -65.7(11) . . . 2_556 ?
B4B C1 B3B B2B -39.8(10) . . . 2_556 ?
B4B C1 B3B B2B -142.0(7) . . . . ?
B4B C1 B3B B3B -102.3(13) . . . 2_556 ?
B4B C1 B5B B1B 140.0(7) . . . . ?
B4B C1 B5B B1B 38.2(11) . . . 2_556 ?
B4B C1 B5B B5B 100.5(15) . . . 2_556 ?
B4B B1B B2B C1 135.1(9) 2_556 . . . ?
B4B B1B B2B B3B 37.7(11) 2_556 . . 2_556 ?
B4B B1B B2B B3B 101.0(9) 2_556 . . . ?
B4B B1B B5B C1 -97.5(11) 2_556 . . . ?
B4B B1B B5B B1B 1(2) 2_556 . . 2_556 ?
B4B B1B B5B B4B -62.6(13) 2_556 . . . ?
B4B B1B B5B B5B 37.9(11) 2_556 . . 2_556 ?
B4B B2B B3B C1 98.3(11) 2_556 . . . ?
B4B B2B B3B B2B 3(2) 2_556 . . 2_556 ?
B4B B2B B3B B3B -36.4(10) 2_556 . . 2_556 ?
B4B B2B B3B B4B 65.6(13) 2_556 . . . ?
B5A C1 C2 C3 93.3(4) . . . . ?
B5A C1 C2 C6 -87.3(4) . . . . ?
B5A C1 B1A B1A 39.8(4) . . . 2_556 ?
B5A C1 B1A B2A 142.1(3) . . . . ?
B5A C1 B1A B5A 102.7(4) . . . 2_556 ?
B5A C1 B2A B1A -36.3(3) . . . . ?
B5A C1 B2A B3A 105.5(3) . . . . ?
B5A C1 B2A B4A 66.1(4) . . . 2_556 ?
B5A C1 B2A B5A 3.9(4) . . . 2_556 ?
B5A C1 B3A B2A -105.5(3) . . . . ?
B5A C1 B3A B3A -3.9(6) . . . 2_556 ?
B5A C1 B3A B4A 35.2(3) . . . . ?
B5A C1 B3A B4A -66.6(5) . . . 2_556 ?
B5A C1 B4A B2A -40.4(4) . . . 2_556 ?
B5A C1 B4A B3A -142.8(3) . . . . ?
B5A C1 B4A B3A -103.4(4) . . . 2_556 ?
B5A B1A B2A C1 33.6(2) . . . . ?
B5A B1A B2A C1 134.4(3) 2_556 . . . ?
B5A B1A B2A B3A 100.9(3) 2_556 . . . ?
B5A B1A B2A B3A 0.1(4) . . . . ?
B5A B1A B2A B4A 37.3(4) 2_556 . . 2_556 ?
B5A B1A B2A B4A -63.5(5) . . . 2_556 ?
B5A B1A B2A B5A -100.8(3) . . . 2_556 ?
B5A B1A B5A C1 -96.0(5) 2_556 . . . ?
B5A B1A B5A B1A 38.5(5) 2_556 . . 2_556 ?
B5A B1A B5A B2A 1.4(9) 2_556 . . 2_556 ?
B5A B1A B5A B4A -62.1(5) 2_556 . . . ?
B5A B2A B3A C1 97.9(5) 2_556 . . . ?
B5A B2A B3A B3A 0.4(8) 2_556 . . 2_556 ?
B5A B2A B3A B4A 63.1(5) 2_556 . . . ?
B5A B2A B3A B4A -37.0(4) 2_556 . . 2_556 ?
B5B C1 C2 C3 56.0(10) . . . . ?
B5B C1 C2 C6 -124.7(10) . . . . ?
B5B C1 B1B B2B 143.0(8) . . . . ?
B5B C1 B1B B4B 103.3(10) . . . 2_556 ?
B5B C1 B1B B5B 39.3(8) . . . 2_556 ?
B5B C1 B2B B1B -34.6(9) . . . . ?
B5B C1 B2B B3B 67.5(14) . . . 2_556 ?
B5B C1 B2B B3B 107.1(10) . . . . ?
B5B C1 B2B B4B 5.1(14) . . . 2_556 ?
B5B C1 B3B B2B 0.1(16) . . . 2_556 ?
B5B C1 B3B B2B -102.1(10) . . . . ?
B5B C1 B3B B3B -62.4(18) . . . 2_556 ?
B5B C1 B3B B4B 39.9(10) . . . . ?
B5B C1 B4B B1B -37.3(8) . . . 2_556 ?
B5B C1 B4B B2B -99.2(10) . . . 2_556 ?
B5B C1 B4B B3B -140.0(7) . . . . ?
B5B B1B B2B C1 32.2(6) . . . . ?
B5B B1B B2B C1 96.7(14) 2_556 . . . ?
B5B B1B B2B B3B 62.6(15) 2_556 . . . ?
B5B B1B B2B B3B -1.9(10) . . . . ?
B5B B1B B2B B3B -65.2(13) . . . 2_556 ?
B5B B1B B2B B3B -1(2) 2_556 . . 2_556 ?
B5B B1B B2B B4B -102.9(9) . . . 2_556 ?
B5B B1B B2B B4B -38.4(13) 2_556 . . 2_556 ?
B5B B1B B5B C1 -135.4(7) 2_556 . . . ?
B5B B1B B5B B1B -37.1(13) 2_556 . . 2_556 ?
B5B B1B B5B B4B -100.5(8) 2_556 . . . ?

_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.833
