# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_d61
_database_code_depnum_ccdc_archive 'CCDC 2284602'
loop_
_audit_author_name
_audit_author_address
'Anna Chen'
;gdut
China
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        D61
_chemical_formula_moiety         'C20 H38 B10 Co2 N8 O20'
_chemical_formula_sum            'C20 H38 B10 Co2 N8 O20'
_chemical_formula_weight         936.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5059(5)
_cell_length_b                   11.8461(4)
_cell_length_c                   15.9399(7)
_cell_angle_alpha                89.3770(10)
_cell_angle_beta                 87.352(2)
_cell_angle_gamma                67.3260(10)
_cell_volume                     2002.50(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.0269
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0655 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.4089.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47519
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6378
_reflns_number_total             7551
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.124
_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)+(0.0568P)²+4.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Co2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B), C14(H14A,H14B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3A), C6(H6), C7(H7A), C8(H8), C11(H11), C12(H12),
 C13(H13A), C16(H16), C17(H17), C18(H18A)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O7(H7), O13(H13), O18(H18), O20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.60018(5) 0.57990(4) 0.33397(3) 0.02492(14) Uani 1 1 d . . . A 1
Co2 Co 0.77832(5) 0.44366(4) 0.19946(3) 0.02546(14) Uani 1 1 d . U . B 2
O1 O 0.8432(3) -0.1386(3) 0.2078(2) 0.0473(8) Uani 1 1 d . . . . .
H1 H 0.766925 -0.094264 0.218130 0.071 Uiso 1 1 calc GR . . . .
O2 O 1.0428(3) -0.1341(3) 0.2129(2) 0.0504(8) Uani 1 1 d . . . . .
O3 O 1.2424(3) -0.1292(3) 0.2026(3) 0.0562(9) Uani 1 1 d . . . . .
H3 H 1.282337 -0.086062 0.215389 0.084 Uiso 1 1 calc GR . . . .
O4 O 1.0740(3) 0.0371(2) 0.26933(17) 0.0347(6) Uani 1 1 d . . . . .
O5 O 0.8686(2) 0.0274(2) 0.27654(17) 0.0341(6) Uani 1 1 d . . . . .
O6 O 0.9541(2) 0.0733(2) 0.40052(16) 0.0318(6) Uani 1 1 d . . . . .
O7 O 0.8855(3) 0.1445(2) 0.54029(17) 0.0393(7) Uani 1 1 d . . . . .
H7 H 0.937923 0.074088 0.550752 0.059 Uiso 1 1 calc GR . . . .
O8 O 0.8077(3) 0.2771(2) 0.42955(17) 0.0388(7) Uani 1 1 d . . . . .
O9 O 0.8878(3) 0.2204(2) 0.28855(17) 0.0334(6) Uani 1 1 d . . . . .
O10 O 0.7453(3) 0.4206(3) 0.31875(18) 0.0399(7) Uani 1 1 d . . . . .
O11 O 0.6452(3) 0.6071(2) 0.21609(18) 0.0384(6) Uani 1 1 d . . . . .
O12 O 0.6411(3) 0.7241(2) 0.09439(17) 0.0355(6) Uani 1 1 d . . . . .
O13 O 0.6197(3) 0.8380(2) -0.02846(17) 0.0390(7) Uani 1 1 d . . . . .
H13 H 0.579204 0.908171 -0.047074 0.059 Uiso 1 1 calc GR . . . .
O14 O 0.5261(2) 0.9408(2) 0.09959(16) 0.0312(6) Uani 1 1 d . . . . .
O15 O 0.5467(3) 0.8202(2) 0.22511(16) 0.0335(6) Uani 1 1 d . . . . .
O16 O 0.3776(2) 1.0127(2) 0.21611(17) 0.0326(6) Uani 1 1 d . . . . .
O17 O 0.5919(2) 1.0003(2) 0.22664(17) 0.0332(6) Uani 1 1 d . . . . .
O18 O 0.6205(3) 1.1710(3) 0.2852(2) 0.0488(8) Uani 1 1 d . . . . .
H18 H 0.695103 1.119434 0.285548 0.073 Uiso 1 1 calc GR . . . .
O19 O 0.4169(3) 1.1783(3) 0.2735(2) 0.0434(7) Uani 1 1 d . . . . .
O20 O 0.2152(3) 1.1781(3) 0.2884(2) 0.0428(7) Uani 1 1 d . . . . .
H20 H 0.173163 1.136751 0.276027 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.7127(4) 0.3508(3) 0.1258(2) 0.0423(8) Uani 1 1 d . . . . .
N2 N 0.6853(4) 0.2061(4) 0.0558(3) 0.0515(10) Uani 1 1 d . . . . .
N3 N 0.9379(3) 0.4517(3) 0.1576(2) 0.0403(8) Uani 1 1 d . U . . .
N4 N 1.0712(4) 0.5261(4) 0.0993(3) 0.0581(11) Uani 1 1 d . . . . .
N5 N 0.6366(4) 0.6856(3) 0.4148(2) 0.0417(8) Uani 1 1 d . . . . .
N6 N 0.7097(4) 0.8151(4) 0.4663(2) 0.0460(9) Uani 1 1 d . . . . .
N7 N 0.4401(3) 0.5538(3) 0.3386(2) 0.0407(8) Uani 1 1 d . . . . .
N8 N 0.2414(3) 0.5758(3) 0.3368(2) 0.0406(8) Uani 1 1 d . . . . .
C1 C 0.5934(5) 0.3971(5) 0.0966(4) 0.0613(14) Uani 1 1 d . . . . .
H1A H 0.533719 0.478441 0.105235 0.074 Uiso 1 1 calc R . . . .
C2 C 0.5744(6) 0.3092(5) 0.0539(4) 0.0670(15) Uani 1 1 d . . . . .
H2 H 0.499552 0.316176 0.027519 0.080 Uiso 1 1 calc R . . . .
C3 C 0.7629(5) 0.2356(4) 0.1023(3) 0.0443(10) Uani 1 1 d . . . . .
H3A H 0.844246 0.180174 0.116674 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7067(5) 0.0875(5) 0.0172(4) 0.0606(14) Uani 1 1 d . . . . .
H4A H 0.663414 0.101981 -0.036527 0.073 Uiso 1 1 calc R . . . .
H4B H 0.667681 0.043290 0.054580 0.073 Uiso 1 1 calc R . . . .
C5 C 0.8413(5) 0.0084(5) 0.0005(4) 0.0668(15) Uani 1 1 d . . . . .
H5A H 0.881506 0.051878 -0.035412 0.100 Uiso 1 1 calc GR . . . .
H5B H 0.847726 -0.066948 -0.027752 0.100 Uiso 1 1 calc GR . . . .
H5C H 0.883754 -0.012033 0.053803 0.100 Uiso 1 1 calc GR . . . .
C6 C 0.9564(4) 0.5520(5) 0.1347(3) 0.0496(11) Uani 1 1 d . . . . .
H6 H 0.895084 0.632669 0.142653 0.059 Uiso 1 1 calc R . . . .
C7 C 1.0503(5) 0.3543(4) 0.1366(4) 0.0578(14) Uani 1 1 d . . . . .
H7A H 1.066898 0.270333 0.146319 0.069 Uiso 1 1 calc R . . . .
C8 C 1.1336(5) 0.3996(6) 0.0995(4) 0.0646(15) Uani 1 1 d . . . . .
H8 H 1.216959 0.353589 0.078304 0.078 Uiso 1 1 calc R . . . .
C9 C 1.1203(6) 0.6174(7) 0.0663(4) 0.085(2) Uani 1 1 d . . . . .
H9A H 1.136313 0.606124 0.004822 0.102 Uiso 1 1 calc R . . . .
H9B H 1.055569 0.700643 0.076830 0.102 Uiso 1 1 calc R . . . .
C10 C 1.2367(6) 0.6071(6) 0.1051(4) 0.0729(16) Uani 1 1 d . . . . .
H10A H 1.267671 0.666442 0.079673 0.109 Uiso 1 1 calc GR . . . .
H10B H 1.300365 0.524172 0.096085 0.109 Uiso 1 1 calc GR . . . .
H10C H 1.219940 0.623596 0.165496 0.109 Uiso 1 1 calc GR . . . .
C11 C 0.6558(6) 0.6622(5) 0.4979(3) 0.0576(13) Uani 1 1 d . . . . .
H11 H 0.640722 0.599330 0.528343 0.069 Uiso 1 1 calc R . . . .
C12 C 0.6995(6) 0.7421(5) 0.5304(3) 0.0609(14) Uani 1 1 d . . . . .
H12 H 0.719398 0.746541 0.587097 0.073 Uiso 1 1 calc R . . . .
C13 C 0.6708(4) 0.7791(4) 0.3975(3) 0.0419(10) Uani 1 1 d . . . . .
H13A H 0.667950 0.815094 0.343681 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7503(5) 0.9182(5) 0.4729(4) 0.0579(13) Uani 1 1 d . . . . .
H14A H 0.776869 0.937214 0.416332 0.070 Uiso 1 1 calc R . . . .
H14B H 0.824091 0.894058 0.508569 0.070 Uiso 1 1 calc R . . . .
C15 C 0.6470(6) 1.0315(5) 0.5098(4) 0.0713(17) Uani 1 1 d . . . . .
H15A H 0.575375 1.058318 0.473124 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.678952 1.096759 0.514539 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.619779 1.013018 0.565562 0.107 Uiso 1 1 calc GR . . . .
C16 C 0.4346(4) 0.4475(4) 0.3070(3) 0.0416(10) Uani 1 1 d . . . . .
H16 H 0.505250 0.376837 0.289127 0.050 Uiso 1 1 calc R . . . .
C17 C 0.3126(4) 0.4604(4) 0.3057(3) 0.0425(10) Uani 1 1 d . . . . .
H17 H 0.282036 0.401526 0.286982 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3214(4) 0.6287(4) 0.3561(3) 0.0439(10) Uani 1 1 d . . . . .
H18A H 0.296415 0.708626 0.379158 0.053 Uiso 1 1 calc R . . . .
C19 C 0.1024(5) 0.6321(5) 0.3451(4) 0.0545(12) Uani 1 1 d . . . . .
H19A H 0.067255 0.634085 0.289294 0.065 Uiso 1 1 calc R . . . .
H19B H 0.075822 0.717481 0.365276 0.065 Uiso 1 1 calc R . . . .
C20 C 0.0513(7) 0.5633(8) 0.4045(6) 0.116(3) Uani 1 1 d . . . . .
H20A H 0.068980 0.481766 0.381334 0.174 Uiso 1 1 calc GR . . . .
H20B H -0.040071 0.607458 0.412830 0.174 Uiso 1 1 calc GR . . . .
H20C H 0.091131 0.555480 0.458418 0.174 Uiso 1 1 calc GR . . . .
B7 B 0.8840(4) 0.1622(4) 0.4560(3) 0.0326(9) Uani 1 1 d . . . . .
B8 B 0.9470(4) 0.0909(4) 0.3084(3) 0.0302(9) Uani 1 1 d . . . . .
B10 B 0.9163(5) -0.0806(4) 0.2335(3) 0.0369(10) Uani 1 1 d . . . . .
B3 B 0.5103(4) 0.9424(4) 0.1919(3) 0.0309(9) Uani 1 1 d . . . . .
B9 B 1.1214(5) -0.0735(4) 0.2288(3) 0.0387(11) Uani 1 1 d . . . . .
B2 B 0.5442(4) 1.1156(4) 0.2609(3) 0.0373(10) Uani 1 1 d . . . . .
B5 B 0.5959(4) 0.8368(4) 0.0557(3) 0.0308(9) Uani 1 1 d . . . . .
B4 B 0.6100(4) 0.7178(4) 0.1799(3) 0.0309(9) Uani 1 1 d . . . . .
B6 B 0.8126(4) 0.3062(4) 0.3455(3) 0.0323(9) Uani 1 1 d . . . . .
B1 B 0.3347(4) 1.1218(4) 0.2581(3) 0.0330(9) Uani 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
Co1 O10 1.988(3) . ?
Co1 O11 1.982(3) . ?
Co1 N5 1.973(4) . ?
Co1 N7 1.979(4) . ?
Co2 O10 1.959(3) . ?
Co2 O11 1.963(3) . ?
Co2 N1 1.978(4) . ?
Co2 N3 1.960(4) . ?
O1 B10 1.354(5) . ?
O2 B10 1.369(6) . ?
O2 B9 1.388(5) . ?
O3 B9 1.339(6) . ?
O4 B8 1.462(5) . ?
O4 B9 1.366(5) . ?
O5 B8 1.487(5) . ?
O5 B10 1.361(5) . ?
O6 B7 1.357(5) . ?
O6 B8 1.482(5) . ?
O7 B7 1.357(5) . ?
O8 B7 1.379(5) . ?
O8 B6 1.384(5) . ?
O9 B8 1.456(5) . ?
O9 B6 1.370(5) . ?
O10 B6 1.352(5) . ?
O11 B4 1.346(5) . ?
O12 B5 1.382(5) . ?
O12 B4 1.401(5) . ?
O13 B5 1.358(5) . ?
O14 B3 1.474(5) . ?
O14 B5 1.362(5) . ?
O15 B3 1.445(5) . ?
O15 B4 1.346(5) . ?
O16 B3 1.465(5) . ?
O16 B1 1.362(5) . ?
O17 B3 1.487(5) . ?
O17 B2 1.370(5) . ?
O18 B2 1.353(5) . ?
O19 B2 1.370(6) . ?
O19 B1 1.383(5) . ?
O20 B1 1.345(5) . ?
N1 C1 1.368(6) . ?
N1 C3 1.311(6) . ?
N2 C2 1.386(7) . ?
N2 C3 1.333(6) . ?
N2 C4 1.468(6) . ?
N3 C6 1.330(6) . ?
N3 C7 1.391(6) . ?
N4 C6 1.334(6) . ?
N4 C8 1.390(7) . ?
N4 C9 1.483(7) . ?
N5 C11 1.361(6) . ?
N5 C13 1.333(6) . ?
N6 C12 1.361(6) . ?
N6 C13 1.338(6) . ?
N6 C14 1.472(6) . ?
N7 C16 1.386(5) . ?
N7 C18 1.330(6) . ?
N8 C17 1.377(6) . ?
N8 C18 1.346(6) . ?
N8 C19 1.476(6) . ?
C1 C2 1.343(7) . ?
C4 C5 1.482(8) . ?
C7 C8 1.375(8) . ?
C9 C10 1.462(8) . ?
C11 C12 1.349(7) . ?
C14 C15 1.510(8) . ?
C16 C17 1.354(6) . ?
C19 C20 1.486(8) . ?

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
O11 Co1 O10 83.74(12) . . ?
N5 Co1 O10 111.07(14) . . ?
N5 Co1 O11 112.94(13) . . ?
N5 Co1 N7 122.79(15) . . ?
N7 Co1 O10 109.94(13) . . ?
N7 Co1 O11 109.57(14) . . ?
O10 Co2 O11 85.00(12) . . ?
O10 Co2 N1 112.28(14) . . ?
O10 Co2 N3 121.77(14) . . ?
O11 Co2 N1 107.29(14) . . ?
N3 Co2 O11 111.87(13) . . ?
N3 Co2 N1 114.13(15) . . ?
B10 O2 B9 120.3(4) . . ?
B9 O4 B8 124.0(3) . . ?
B10 O5 B8 123.9(3) . . ?
B7 O6 B8 122.3(3) . . ?
B7 O8 B6 119.1(3) . . ?
B6 O9 B8 122.7(3) . . ?
B6 O10 Co1 150.2(3) . . ?
B6 O10 Co2 113.0(3) . . ?
B4 O11 Co1 124.3(3) . . ?
B4 O11 Co2 137.8(3) . . ?
B5 O12 B4 118.6(3) . . ?
B5 O14 B3 122.1(3) . . ?
B4 O15 B3 123.9(3) . . ?
B1 O16 B3 124.3(3) . . ?
B2 O17 B3 122.5(3) . . ?
B2 O19 B1 120.1(3) . . ?
C1 N1 Co2 123.4(3) . . ?
C3 N1 Co2 129.8(3) . . ?
C3 N1 C1 106.5(4) . . ?
C2 N2 C4 125.3(4) . . ?
C3 N2 C2 106.4(4) . . ?
C3 N2 C4 128.2(5) . . ?
C6 N3 Co2 126.5(3) . . ?
C6 N3 C7 105.6(4) . . ?
C7 N3 Co2 127.5(3) . . ?
C6 N4 C8 107.2(4) . . ?
C6 N4 C9 125.3(5) . . ?
C8 N4 C9 127.5(5) . . ?
C11 N5 Co1 125.7(3) . . ?
C13 N5 Co1 127.3(3) . . ?
C13 N5 C11 105.9(4) . . ?
C12 N6 C14 126.2(4) . . ?
C13 N6 C12 107.2(4) . . ?
C13 N6 C14 126.6(4) . . ?
C16 N7 Co1 121.0(3) . . ?
C18 N7 Co1 132.2(3) . . ?
C18 N7 C16 106.0(4) . . ?
C17 N8 C19 126.1(4) . . ?
C18 N8 C17 107.6(4) . . ?
C18 N8 C19 126.3(4) . . ?
C2 C1 N1 109.0(5) . . ?
C1 C2 N2 106.6(5) . . ?
N1 C3 N2 111.4(4) . . ?
N2 C4 C5 114.3(4) . . ?
N3 C6 N4 112.2(4) . . ?
C8 C7 N3 108.8(4) . . ?
C7 C8 N4 106.2(4) . . ?
C10 C9 N4 112.3(5) . . ?
C12 C11 N5 109.3(4) . . ?
C11 C12 N6 107.0(4) . . ?
N5 C13 N6 110.6(4) . . ?
N6 C14 C15 112.3(4) . . ?
C17 C16 N7 109.2(4) . . ?
C16 C17 N8 106.5(4) . . ?
N7 C18 N8 110.7(4) . . ?
N8 C19 C20 111.6(5) . . ?
O6 B7 O7 122.5(4) . . ?
O6 B7 O8 121.5(4) . . ?
O7 B7 O8 116.0(4) . . ?
O4 B8 O5 109.5(3) . . ?
O4 B8 O6 109.2(3) . . ?
O6 B8 O5 108.2(3) . . ?
O9 B8 O4 110.7(3) . . ?
O9 B8 O5 108.6(3) . . ?
O9 B8 O6 110.6(3) . . ?
O1 B10 O2 117.1(4) . . ?
O1 B10 O5 122.7(4) . . ?
O5 B10 O2 120.3(4) . . ?
O14 B3 O17 108.3(3) . . ?
O15 B3 O14 111.5(3) . . ?
O15 B3 O16 108.9(3) . . ?
O15 B3 O17 108.8(3) . . ?
O16 B3 O14 108.9(3) . . ?
O16 B3 O17 110.6(3) . . ?
O3 B9 O2 116.5(4) . . ?
O3 B9 O4 123.5(4) . . ?
O4 B9 O2 120.0(4) . . ?
O18 B2 O17 121.6(4) . . ?
O18 B2 O19 117.5(4) . . ?
O19 B2 O17 120.9(4) . . ?
O13 B5 O12 116.8(4) . . ?
O13 B5 O14 121.8(4) . . ?
O14 B5 O12 121.3(4) . . ?
O11 B4 O12 118.7(4) . . ?
O11 B4 O15 120.5(4) . . ?
O15 B4 O12 120.8(3) . . ?
O9 B6 O8 120.5(3) . . ?
O10 B6 O8 120.4(4) . . ?
O10 B6 O9 119.0(4) . . ?
O16 B1 O19 119.8(4) . . ?
O20 B1 O16 123.4(4) . . ?
O20 B1 O19 116.7(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O17 0.84 1.89 2.724(4) 172.4 1_545 yes
O3 H3 O16 0.84 1.89 2.711(4) 166.3 1_645 yes
O7 H7 O6 0.84 1.89 2.718(4) 167.2 2_756 yes
O13 H13 O14 0.84 1.94 2.773(4) 171.9 2_675 yes
O18 H18 O5 0.84 1.87 2.699(4) 169.4 1_565 yes
O20 H20 O4 0.84 1.94 2.769(4) 169.6 1_465 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0430f17_0m
_database_code_depnum_ccdc_archive 'CCDC 2284917'
loop_
_audit_author_name
_audit_author_address
'Anna Chen'
;gdut
China
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C16 H32 B12 Ga2 N8 O26, 2(B H3 O3), 2(C4 H7 N2), [6.7 H2O]'
_chemical_formula_sum            'C24 H52 B14 Ga2 N12 O32, [6.7 H2O]'
_chemical_formula_weight         1311.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0536(8)
_cell_length_b                   12.2219(7)
_cell_length_c                   12.5599(7)
_cell_angle_alpha                93.947(2)
_cell_angle_beta                 112.798(2)
_cell_angle_gamma                92.145(2)
_cell_volume                     1697.56(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45657
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4933
_reflns_number_total             5929
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.027
_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)+(0.0344P)²+1.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C7(H7A), C9(H9), C10(H10), C11(H11), C4(H4A), N2(H2), C2(H2A),
  C3(H3)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O15(H15), O7(H7), O4(H4), O3(H3A), O1(H1), O2(H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ga1 Ga 0.46954(2) 0.50161(2) 0.61047(2) 0.02134(9) Uani 1 1 d . . . . .
O15 O 0.05098(16) 0.43052(16) 0.63250(16) 0.0418(5) Uani 1 1 d . . . . .
H15 H -0.002855 0.436894 0.569157 0.063 Uiso 1 1 calc GR . . . .
O5 O 0.24685(15) 0.74984(13) 0.64710(13) 0.0267(4) Uani 1 1 d . . . . .
O9 O 0.14666(14) 0.57088(13) 0.56754(13) 0.0248(4) Uani 1 1 d . . . . .
O10 O 0.36317(13) 0.59039(12) 0.66435(12) 0.0205(3) Uani 1 1 d . . . . .
O14 O 0.24284(14) 0.50335(14) 0.75252(14) 0.0293(4) Uani 1 1 d . . . . .
O6 O 0.34327(16) 0.68176(14) 0.83091(14) 0.0320(4) Uani 1 1 d . . . . .
O11 O 0.45330(14) 0.52608(13) 0.86094(13) 0.0251(4) Uani 1 1 d . . . . .
O12 O 0.53299(15) 0.42147(14) 0.74174(13) 0.0287(4) Uani 1 1 d . . . . .
O13 O 0.59860(18) 0.39900(18) 0.93796(17) 0.0412(5) Uani 1 1 d . . . . .
O16 O 0.42353(14) 0.56925(13) 0.46529(13) 0.0226(4) Uani 1 1 d . . . . .
O8 O 0.25947(14) 0.66607(14) 0.47802(13) 0.0265(4) Uani 1 1 d . . . . .
O7 O 0.30836(19) 0.68034(18) 0.31953(16) 0.0501(6) Uani 1 1 d . . . . .
H7 H 0.355626 0.658776 0.291452 0.075 Uiso 1 1 calc GR . . . .
O4 O 0.2708(2) 0.85951(16) 0.81558(17) 0.0533(6) Uani 1 1 d . . . . .
H4 H 0.306892 0.861561 0.886132 0.080 Uiso 1 1 calc GR . . . .
N5 N 0.60432(18) 0.62640(17) 0.69723(17) 0.0281(5) Uani 1 1 d . . . . .
N6 N 0.7694(2) 0.7140(2) 0.8251(2) 0.0486(7) Uani 1 1 d . . . . .
N4 N 0.33271(19) 0.37769(17) 0.53567(18) 0.0292(5) Uani 1 1 d . . . . .
N3 N 0.1608(2) 0.28790(19) 0.4257(2) 0.0384(6) Uani 1 1 d . . . . .
C6 C 0.6038(3) 0.7354(2) 0.6774(3) 0.0431(7) Uani 1 1 d . . . . .
H6 H 0.542886 0.766745 0.619172 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7049(3) 0.7900(3) 0.7550(3) 0.0535(8) Uani 1 1 d . . . . .
H5 H 0.726663 0.864581 0.760153 0.064 Uiso 1 1 calc R . . . .
C7 C 0.7066(2) 0.6178(3) 0.7869(2) 0.0371(7) Uani 1 1 d . . . . .
H7A H 0.731446 0.552309 0.819296 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8854(3) 0.7345(4) 0.9253(3) 0.0778(12) Uani 1 1 d . . . . .
H8A H 0.946928 0.757551 0.899294 0.117 Uiso 1 1 calc GR . . . .
H8B H 0.906483 0.668216 0.963181 0.117 Uiso 1 1 calc GR . . . .
H8C H 0.878379 0.791086 0.978840 0.117 Uiso 1 1 calc GR . . . .
C9 C 0.3281(3) 0.2762(2) 0.5757(3) 0.0461(8) Uani 1 1 d . . . . .
H9 H 0.388149 0.249998 0.638984 0.055 Uiso 1 1 calc R . . . .
C10 C 0.2227(3) 0.2212(3) 0.5083(3) 0.0551(9) Uani 1 1 d . . . . .
H10 H 0.196794 0.150861 0.516556 0.066 Uiso 1 1 calc R . . . .
C11 C 0.2298(2) 0.3808(2) 0.4454(2) 0.0301(6) Uani 1 1 d . . . . .
H11 H 0.208290 0.440426 0.401130 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0404(3) 0.2653(3) 0.3342(3) 0.0553(9) Uani 1 1 d . . . . .
H12A H 0.036718 0.195909 0.291722 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.023781 0.322428 0.282479 0.083 Uiso 1 1 calc GR . . . .
H12C H -0.018454 0.262630 0.368196 0.083 Uiso 1 1 calc GR . . . .
B2 B 0.2878(3) 0.7625(2) 0.7652(3) 0.0315(7) Uani 1 1 d . . . . .
B3 B 0.2559(2) 0.6438(2) 0.5884(2) 0.0226(6) Uani 1 1 d . . . . .
B4 B 0.3530(2) 0.5756(2) 0.7772(2) 0.0225(6) Uani 1 1 d . . . . .
B6 B 0.1470(3) 0.5026(2) 0.6491(2) 0.0281(6) Uani 1 1 d . . . . .
B5 B 0.5256(2) 0.4498(2) 0.8434(2) 0.0243(6) Uani 1 1 d . . . . .
B7 B 0.3329(3) 0.6374(2) 0.4229(2) 0.0249(6) Uani 1 1 d . . . . .
O3 O 0.1266(3) 0.8309(2) 0.3621(2) 0.0737(7) Uani 1 1 d . . . . .
H3A H 0.161322 0.783856 0.404096 0.111 Uiso 1 1 calc GR . . . .
O1 O 0.0101(2) 0.97621(19) 0.3547(2) 0.0638(7) Uani 1 1 d . . . . .
H1 H -0.024396 1.007235 0.391894 0.096 Uiso 1 1 calc GR . . . .
O2 O 0.1018(2) 0.9007(2) 0.5320(2) 0.0649(7) Uani 1 1 d . . . . .
H2B H 0.148617 0.853931 0.561221 0.097 Uiso 1 1 calc GR . . . .
B1 B 0.0814(3) 0.8996(3) 0.4193(3) 0.0469(9) Uani 1 1 d . . . . .
C4 C -0.1911(4) 0.7722(3) 0.2048(3) 0.0718(11) Uani 1 1 d . . . . .
H4A H -0.124751 0.771102 0.274380 0.086 Uiso 1 1 calc R . . . .
N1 N -0.3282(2) 0.8243(2) 0.0506(2) 0.0516(7) Uani 1 1 d . . . . .
N2 N -0.2638(2) 0.6854(2) 0.1434(2) 0.0519(7) Uani 1 1 d . . . . .
H2 H -0.257181 0.618842 0.162144 0.062 Uiso 1 1 calc R . . . .
C2 C -0.3471(3) 0.7178(3) 0.0496(3) 0.0478(8) Uani 1 1 d . . . . .
H2A H -0.408664 0.673094 -0.007310 0.057 Uiso 1 1 calc R . . . .
C3 C -0.2301(4) 0.8597(3) 0.1492(3) 0.0734(11) Uani 1 1 d . . . . .
H3 H -0.197260 0.931657 0.172497 0.088 Uiso 1 1 calc R . . . .
C1 C -0.4023(4) 0.8934(3) -0.0373(4) 0.0817(12) Uani 1 1 d . . . . .
H1A H -0.350846 0.944426 -0.055071 0.122 Uiso 1 1 calc GR . . . .
H1B H -0.453338 0.933115 -0.008064 0.122 Uiso 1 1 calc GR . . . .
H1C H -0.451241 0.847812 -0.106254 0.122 Uiso 1 1 calc GR . . . .
H13 H 0.586(3) 0.418(2) 0.989(3) 0.037(9) 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
Ga1 O10 1.9886(15) . ?
Ga1 O12 1.8877(15) . ?
Ga1 O16 1.9428(14) . ?
Ga1 O16 2.0584(15) 2_666 ?
Ga1 N5 2.090(2) . ?
Ga1 N4 2.077(2) . ?
O15 H15 0.8200 . ?
O15 B6 1.368(3) . ?
O5 B2 1.365(3) . ?
O5 B3 1.475(3) . ?
O9 B3 1.487(3) . ?
O9 B6 1.364(3) . ?
O10 B3 1.483(3) . ?
O10 B4 1.491(3) . ?
O14 B4 1.482(3) . ?
O14 B6 1.363(3) . ?
O6 B2 1.355(3) . ?
O6 B4 1.451(3) . ?
O11 B4 1.446(3) . ?
O11 B5 1.363(3) . ?
O12 B5 1.337(3) . ?
O13 B5 1.379(3) . ?
O13 H13 0.73(3) . ?
O16 B7 1.360(3) . ?
O8 B3 1.448(3) . ?
O8 B7 1.360(3) . ?
O7 H7 0.8200 . ?
O7 B7 1.362(3) . ?
O4 H4 0.8200 . ?
O4 B2 1.365(3) . ?
N5 C6 1.372(4) . ?
N5 C7 1.322(3) . ?
N6 C5 1.371(4) . ?
N6 C7 1.326(4) . ?
N6 C8 1.473(4) . ?
N4 C9 1.377(3) . ?
N4 C11 1.321(3) . ?
N3 C10 1.364(4) . ?
N3 C11 1.332(3) . ?
N3 C12 1.462(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.345(4) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.344(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O3 H3A 0.8200 . ?
O3 B1 1.331(4) . ?
O1 H1 0.8200 . ?
O1 B1 1.378(4) . ?
O2 H2B 0.8200 . ?
O2 B1 1.339(4) . ?
C4 H4A 0.9300 . ?
C4 N2 1.335(4) . ?
C4 C3 1.319(5) . ?
N1 C2 1.311(4) . ?
N1 C3 1.368(4) . ?
N1 C1 1.466(4) . ?
N2 H2 0.8600 . ?
N2 C2 1.315(4) . ?
C2 H2A 0.9300 . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
O10 Ga1 O16 169.84(6) . 2_666 ?
O10 Ga1 N5 86.15(7) . . ?
O10 Ga1 N4 90.88(7) . . ?
O12 Ga1 O10 97.11(6) . . ?
O12 Ga1 O16 92.51(6) . 2_666 ?
O12 Ga1 O16 169.53(7) . . ?
O12 Ga1 N5 88.54(8) . . ?
O12 Ga1 N4 88.59(8) . . ?
O16 Ga1 O10 93.36(6) . . ?
O16 Ga1 O16 77.02(7) . 2_666 ?
O16 Ga1 N5 91.90(7) . . ?
O16 Ga1 N5 90.87(7) 2_666 . ?
O16 Ga1 N4 92.61(7) 2_666 . ?
O16 Ga1 N4 91.54(7) . . ?
N4 Ga1 N5 175.58(8) . . ?
B6 O15 H15 109.5 . . ?
B2 O5 B3 119.72(19) . . ?
B6 O9 B3 119.53(19) . . ?
B3 O10 Ga1 125.44(13) . . ?
B3 O10 B4 109.20(17) . . ?
B4 O10 Ga1 121.64(14) . . ?
B6 O14 B4 120.34(19) . . ?
B2 O6 B4 120.7(2) . . ?
B5 O11 B4 129.52(18) . . ?
B5 O12 Ga1 123.96(16) . . ?
B5 O13 H13 109(2) . . ?
Ga1 O16 Ga1 102.98(7) . 2_666 ?
B7 O16 Ga1 126.33(15) . . ?
B7 O16 Ga1 130.35(15) . 2_666 ?
B7 O8 B3 133.69(19) . . ?
B7 O7 H7 109.5 . . ?
B2 O4 H4 109.5 . . ?
C6 N5 Ga1 127.77(18) . . ?
C7 N5 Ga1 127.08(19) . . ?
C7 N5 C6 105.1(2) . . ?
C5 N6 C8 126.9(3) . . ?
C7 N6 C5 107.0(2) . . ?
C7 N6 C8 126.0(3) . . ?
C9 N4 Ga1 126.25(19) . . ?
C11 N4 Ga1 128.10(17) . . ?
C11 N4 C9 105.5(2) . . ?
C10 N3 C12 127.6(3) . . ?
C11 N3 C10 106.9(2) . . ?
C11 N3 C12 125.5(3) . . ?
N5 C6 H6 125.2 . . ?
C5 C6 N5 109.7(3) . . ?
C5 C6 H6 125.2 . . ?
N6 C5 H5 126.8 . . ?
C6 C5 N6 106.4(3) . . ?
C6 C5 H5 126.8 . . ?
N5 C7 N6 111.8(3) . . ?
N5 C7 H7A 124.1 . . ?
N6 C7 H7A 124.1 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9 125.6 . . ?
C10 C9 N4 108.9(3) . . ?
C10 C9 H9 125.6 . . ?
N3 C10 H10 126.4 . . ?
C9 C10 N3 107.2(3) . . ?
C9 C10 H10 126.4 . . ?
N4 C11 N3 111.5(2) . . ?
N4 C11 H11 124.3 . . ?
N3 C11 H11 124.3 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 B2 O4 117.8(2) . . ?
O6 B2 O5 121.5(2) . . ?
O6 B2 O4 120.7(2) . . ?
O5 B3 O9 108.89(19) . . ?
O5 B3 O10 109.52(19) . . ?
O10 B3 O9 108.39(19) . . ?
O8 B3 O5 107.31(19) . . ?
O8 B3 O9 109.07(19) . . ?
O8 B3 O10 113.57(19) . . ?
O14 B4 O10 107.57(19) . . ?
O6 B4 O10 109.45(19) . . ?
O6 B4 O14 110.1(2) . . ?
O11 B4 O10 115.11(19) . . ?
O11 B4 O14 107.63(19) . . ?
O11 B4 O6 106.98(19) . . ?
O9 B6 O15 122.1(2) . . ?
O14 B6 O15 116.2(2) . . ?
O14 B6 O9 121.7(2) . . ?
O11 B5 O13 117.8(2) . . ?
O12 B5 O11 125.1(2) . . ?
O12 B5 O13 117.1(2) . . ?
O16 B7 O8 123.3(2) . . ?
O16 B7 O7 121.4(2) . . ?
O8 B7 O7 115.3(2) . . ?
B1 O3 H3A 109.5 . . ?
B1 O1 H1 109.5 . . ?
B1 O2 H2B 109.5 . . ?
O3 B1 O1 115.4(3) . . ?
O3 B1 O2 125.5(3) . . ?
O2 B1 O1 119.1(3) . . ?
N2 C4 H4A 126.1 . . ?
C3 C4 H4A 126.1 . . ?
C3 C4 N2 107.9(3) . . ?
C2 N1 C3 108.2(3) . . ?
C2 N1 C1 125.5(3) . . ?
C3 N1 C1 126.2(3) . . ?
C4 N2 H2 125.4 . . ?
C2 N2 C4 109.1(3) . . ?
C2 N2 H2 125.4 . . ?
N1 C2 N2 107.9(3) . . ?
N1 C2 H2A 126.0 . . ?
N2 C2 H2A 126.0 . . ?
C4 C3 N1 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
N1 C3 H3 126.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O15 H15 O9 0.82 1.90 2.709(2) 167.6 2_566 yes
O7 H7 O12 0.82 1.85 2.643(2) 162.9 2_666 yes
O3 H3A O8 0.82 1.95 2.753(3) 167.1 . yes
O1 H1 O2 0.82 1.92 2.729(3) 171.3 2_576 yes
O2 H2B O5 0.82 1.87 2.682(3) 170.9 . yes
N2 H2 O14 0.86 1.87 2.701(3) 161.4 2_566 yes

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
Ga1 O10 B3 O5 -144.02(14) . . . . ?
Ga1 O10 B3 O9 97.30(19) . . . . ?
Ga1 O10 B3 O8 -24.1(3) . . . . ?
Ga1 O10 B4 O14 -98.13(18) . . . . ?
Ga1 O10 B4 O6 142.32(15) . . . . ?
Ga1 O10 B4 O11 21.8(3) . . . . ?
Ga1 O12 B5 O11 13.2(4) . . . . ?
Ga1 O12 B5 O13 -165.66(17) . . . . ?
Ga1 O16 B7 O8 170.94(17) 2_666 . . . ?
Ga1 O16 B7 O8 -1.2(4) . . . . ?
Ga1 O16 B7 O7 -7.9(4) 2_666 . . . ?
Ga1 O16 B7 O7 -179.98(19) . . . . ?
Ga1 N5 C6 C5 177.18(19) . . . . ?
Ga1 N5 C7 N6 -176.73(17) . . . . ?
Ga1 N4 C9 C10 176.5(2) . . . . ?
Ga1 N4 C11 N3 -176.51(16) . . . . ?
O10 Ga1 O12 B5 -16.0(2) . . . . ?
O16 Ga1 O12 B5 160.78(19) 2_666 . . . ?
O16 Ga1 O12 B5 162.5(3) . . . . ?
N5 Ga1 O12 B5 70.0(2) . . . . ?
N5 C6 C5 N6 -0.4(3) . . . . ?
N4 Ga1 O12 B5 -106.7(2) . . . . ?
N4 C9 C10 N3 0.1(4) . . . . ?
C6 N5 C7 N6 0.6(3) . . . . ?
C5 N6 C7 N5 -0.8(3) . . . . ?
C7 N5 C6 C5 -0.1(3) . . . . ?
C7 N6 C5 C6 0.7(3) . . . . ?
C8 N6 C5 C6 -178.3(3) . . . . ?
C8 N6 C7 N5 178.2(3) . . . . ?
C9 N4 C11 N3 -0.2(3) . . . . ?
C10 N3 C11 N4 0.2(3) . . . . ?
C11 N4 C9 C10 0.0(3) . . . . ?
C11 N3 C10 C9 -0.2(3) . . . . ?
C12 N3 C10 C9 -178.5(3) . . . . ?
C12 N3 C11 N4 178.6(2) . . . . ?
B2 O5 B3 O9 87.5(3) . . . . ?
B2 O5 B3 O10 -30.8(3) . . . . ?
B2 O5 B3 O8 -154.6(2) . . . . ?
B2 O6 B4 O10 32.1(3) . . . . ?
B2 O6 B4 O14 -85.9(3) . . . . ?
B2 O6 B4 O11 157.4(2) . . . . ?
B3 O5 B2 O6 3.8(4) . . . . ?
B3 O5 B2 O4 -175.9(2) . . . . ?
B3 O9 B6 O15 -177.3(2) . . . . ?
B3 O9 B6 O14 3.6(4) . . . . ?
B3 O10 B4 O14 61.2(2) . . . . ?
B3 O10 B4 O6 -58.3(2) . . . . ?
B3 O10 B4 O11 -178.8(2) . . . . ?
B3 O8 B7 O16 4.0(4) . . . . ?
B3 O8 B7 O7 -177.1(2) . . . . ?
B4 O10 B3 O5 57.6(2) . . . . ?
B4 O10 B3 O9 -61.0(2) . . . . ?
B4 O10 B3 O8 177.57(19) . . . . ?
B4 O14 B6 O15 177.8(2) . . . . ?
B4 O14 B6 O9 -3.0(4) . . . . ?
B4 O6 B2 O5 -4.6(4) . . . . ?
B4 O6 B2 O4 175.2(2) . . . . ?
B4 O11 B5 O12 14.5(4) . . . . ?
B4 O11 B5 O13 -166.7(2) . . . . ?
B6 O9 B3 O5 -90.6(2) . . . . ?
B6 O9 B3 O10 28.5(3) . . . . ?
B6 O9 B3 O8 152.6(2) . . . . ?
B6 O14 B4 O10 -29.3(3) . . . . ?
B6 O14 B4 O6 89.9(2) . . . . ?
B6 O14 B4 O11 -153.9(2) . . . . ?
B5 O11 B4 O10 -32.4(3) . . . . ?
B5 O11 B4 O14 87.5(3) . . . . ?
B5 O11 B4 O6 -154.2(2) . . . . ?
B7 O8 B3 O5 130.3(3) . . . . ?
B7 O8 B3 O9 -111.9(3) . . . . ?
B7 O8 B3 O10 9.1(4) . . . . ?
C4 N2 C2 N1 0.1(4) . . . . ?
N2 C4 C3 N1 -0.8(5) . . . . ?
C2 N1 C3 C4 0.9(5) . . . . ?
C3 C4 N2 C2 0.5(5) . . . . ?
C3 N1 C2 N2 -0.6(4) . . . . ?
C1 N1 C2 N2 -178.8(3) . . . . ?
C1 N1 C3 C4 179.1(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 134 electrons were 
found in a volume of 507Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6.7[H2O] per Asymmetric Unit 
which account for 134 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.008 -0.012 507 134 '13.4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
