# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2341169'
loop_
_audit_author_name
_audit_author_address
'Sergey s.n.volkov'
;Kola Science Centre, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-03-05
_audit_creation_method           
;
Olex2 1.5-alpha
(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         'B17 Mg O30, 1[C12H43N4]'
_chemical_formula_sum            'C12 H43 B17 Mg N4 O30'
_chemical_formula_weight         931.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H43 B17 Mg N4 O30'
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'
Mg Mg 0.0486 0.0363 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   14.0492(4)
_cell_length_b                   14.0492(4)
_cell_length_c                   10.1802(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2009.37(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1690
_cell_measurement_theta_min      2.0300
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 1 -12 0.0792
1 -20 0 0.0572
-5 -9 -12 0.0764
-18 8 0 0.0685
14 -14 0 0.0172
6 6 13 0.0495
-1 12 -11 0.0538
7 17 5 0.0444
-18 -8 0 0.0692
-20 0 0 0.0604
-1 0 0 0.0604
-2 2 -1 0.0559
17 8 -5 0.0095

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
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
-10.4214 1.0875 -12.1750 -0.4669 0.1674 0.8683
0.5056 -19.8083 -0.0962 0.8950 0.2673 0.3572
-5.3299 -8.7826 -12.2735 0.0726 0.0808 0.9941
-17.9090 8.4411 0.1038 -0.7255 0.6867 0.0464
13.8693 -14.1279 -0.3755 0.8965 -0.4267 0.1195
5.6722 5.8703 13.0778 0.0787 -0.0343 -0.9963
-0.8144 11.8250 -11.4995 -0.7483 -0.4091 0.5222
7.1862 17.2740 4.7280 -0.5497 -0.4680 -0.6920
-17.9261 -8.4110 -0.1408 0.0244 0.9304 0.3656
-19.7954 -0.2807 0.0400 -0.3729 0.8991 0.2291
-1.0024 -0.0045 0.0019 -0.0193 0.0454 0.0114
-2.0115 1.9958 -0.9993 -0.1462 0.0378 0.0502
16.5262 7.9586 -5.4120 -0.1294 -0.9915 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.248
_diffrn_reflns_theta_max         24.248
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  31.00   0.50   73.00    --    6.30 -96.00 146.00   54
  2  ω      0.00  27.00   0.50   73.00    --    6.30  96.00-104.00   54
  3  ω    -19.00   8.00   0.50   73.00    --   -6.61  96.00-104.00   54
  4  ω    -29.00  12.00   0.50   73.00    --   -6.61 -96.00 146.00   82
  5  ω    -22.00  30.00   0.50   73.00    --    6.30 -99.00  60.00  104
  6  ω    -65.00  13.00   0.50   73.00    --    6.30 -38.00  90.00  156
  7  ω    -23.00  33.00   0.50   73.00    --    6.30 -99.00-180.00  112
  8  ω     -9.00  64.00   0.50   73.00    --   -6.61  38.00 -90.00  146
  9  ω    -22.00  23.00   0.50   73.00    --   -6.61 -99.00 -30.00   90
 10  ω    -17.00  22.00   0.50   73.00    --   -6.61  38.00   0.00   78
 11  ω    -67.00   3.00   0.50   73.00    --   -6.61 -38.00 150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195091000
_diffrn_orient_matrix_UB_12      -0.0447699000
_diffrn_orient_matrix_UB_13      0.0176517000
_diffrn_orient_matrix_UB_21      -0.0451641000
_diffrn_orient_matrix_UB_22      -0.0147602000
_diffrn_orient_matrix_UB_23      0.0235935000
_diffrn_orient_matrix_UB_31      -0.0114468000
_diffrn_orient_matrix_UB_32      -0.0180170000
_diffrn_orient_matrix_UB_33      -0.0631311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1364
_reflns_number_total             1630
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.085
_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)+(0.0855P)²+1.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Mg1 Mg 0.250000 0.250000 0.250000 0.0264(5) Uani 1 4 d S T P . .
O1 O 0.0699(2) -0.14041(17) 0.1028(3) 0.0621(8) Uani 1 1 d . . . . .
O2 O 0.250000 0.250000 0.0351(3) 0.0328(7) Uani 1 2 d S T P . .
O3 O 0.18874(15) 0.11544(14) 0.22284(19) 0.0322(5) Uani 1 1 d . . . . .
O4 O 0.39555(15) 0.33819(16) 0.02635(19) 0.0395(6) Uani 1 1 d . . . . .
O5 O 0.05316(16) 0.02419(16) 0.1391(2) 0.0456(7) Uani 1 1 d . . . . .
O6 O 0.32848(17) 0.02550(16) 0.2669(2) 0.0433(6) Uani 1 1 d . . . . .
O7 O 0.20016(19) -0.05073(17) 0.1739(3) 0.0562(8) Uani 1 1 d . . . . .
O8 O 0.32555(18) 0.2890(2) -0.1680(2) 0.0543(8) Uani 1 1 d . . . . .
B1 B 0.3248(3) 0.2938(3) -0.0363(3) 0.0351(8) Uani 1 1 d . . . . .
B2 B 0.2395(3) 0.0314(3) 0.2226(3) 0.0371(9) Uani 1 1 d . . . . .
B3 B 0.1058(3) -0.0540(3) 0.1350(4) 0.0481(11) Uani 1 1 d . . . . .
B4 B 0.4073(3) 0.3814(3) 0.1561(3) 0.0349(8) Uani 1 1 d . . . . .
B5 B 0.250000 0.250000 -0.250000 0.048(2) Uani 1 4 d S T P . .


_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
Mg1 O2 2.187(3) 6_566 ?
Mg1 O2 2.187(3) . ?
Mg1 O3 2.095(2) 6_566 ?
Mg1 O3 2.095(2) 8_656 ?
Mg1 O3 2.095(2) . ?
Mg1 O3 2.095(2) 3 ?
O1 B3 1.355(5) . ?
O2 B1 1.419(4) 3 ?
O2 B1 1.419(4) . ?
O3 B2 1.379(4) . ?
O3 B4 1.511(4) 3 ?
O4 B1 1.336(4) . ?
O4 B4 1.463(4) . ?
O5 B3 1.325(5) . ?
O5 B4 1.449(4) 3 ?
O6 B2 1.332(5) . ?
O6 B4 1.434(4) 6_566 ?
O7 B2 1.373(4) . ?
O7 B3 1.385(5) . ?
O8 B1 1.342(4) . ?
O8 B5 1.457(2) . ?

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
O2 Mg1 O2 180.0 . 6_566 ?
O3 Mg1 O2 97.58(5) 3 6_566 ?
O3 Mg1 O2 82.42(5) 3 . ?
O3 Mg1 O2 97.58(5) 8_656 . ?
O3 Mg1 O2 82.42(5) 6_566 6_566 ?
O3 Mg1 O2 97.58(5) . 6_566 ?
O3 Mg1 O2 97.58(5) 6_566 . ?
O3 Mg1 O2 82.42(5) . . ?
O3 Mg1 O2 82.42(5) 8_656 6_566 ?
O3 Mg1 O3 164.83(11) 3 . ?
O3 Mg1 O3 164.83(11) 8_656 6_566 ?
O3 Mg1 O3 90.998(14) 3 6_566 ?
O3 Mg1 O3 90.998(14) 8_656 . ?
O3 Mg1 O3 90.998(14) 6_566 . ?
O3 Mg1 O3 90.998(14) 3 8_656 ?
B1 O2 Mg1 120.85(17) . . ?
B1 O2 Mg1 120.85(17) 3 . ?
B1 O2 B1 118.3(3) . 3 ?
B2 O3 Mg1 124.1(2) . . ?
B2 O3 B4 119.1(2) . 3 ?
B4 O3 Mg1 113.52(18) 3 . ?
B1 O4 B4 135.1(3) . . ?
B3 O5 B4 123.3(3) . 3 ?
B2 O6 B4 129.0(3) . 6_566 ?
B2 O7 B3 121.1(3) . . ?
B1 O8 B5 125.8(2) . . ?
O4 B1 O2 120.6(3) . . ?
O4 B1 O8 119.7(3) . . ?
O8 B1 O2 119.7(3) . . ?
O6 B2 O3 122.6(3) . . ?
O6 B2 O7 116.6(3) . . ?
O7 B2 O3 120.8(3) . . ?
O1 B3 O7 117.1(3) . . ?
O5 B3 O1 122.9(4) . . ?
O5 B3 O7 119.9(3) . . ?
O4 B4 O3 108.5(3) . 3 ?
O5 B4 O3 111.7(3) 3 3 ?
O5 B4 O4 108.3(3) 3 . ?
O6 B4 O3 111.0(2) 8_656 3 ?
O6 B4 O4 110.6(3) 8_656 . ?
O6 B4 O5 106.7(3) 8_656 3 ?
O8 B5 O8 109.16(9) 6_565 3 ?
O8 B5 O8 110.09(17) 3 . ?
O8 B5 O8 109.17(9) 6_565 . ?
O8 B5 O8 110.09(17) 6_565 8_655 ?
O8 B5 O8 109.16(9) 8_655 . ?
O8 B5 O8 109.16(9) 3 8_655 ?

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
Mg1 O2 B1 O4 -1.8(4) . . . . ?
Mg1 O2 B1 O8 176.9(2) . . . . ?
Mg1 O3 B2 O6 14.6(4) . . . . ?
Mg1 O3 B2 O7 -164.3(2) . . . . ?
B1 O2 B1 O4 178.2(4) 3 . . . ?
B1 O2 B1 O8 -3.1(2) 3 . . . ?
B1 O4 B4 O3 -8.8(5) . . . 3 ?
B1 O4 B4 O5 -130.2(4) . . . 3 ?
B1 O4 B4 O6 113.1(4) . . . 8_656 ?
B1 O8 B5 O8 -123.2(3) . . . 6_565 ?
B1 O8 B5 O8 -3.4(3) . . . 3 ?
B1 O8 B5 O8 116.4(3) . . . 8_655 ?
B2 O7 B3 O1 -172.4(3) . . . . ?
B2 O7 B3 O5 3.1(6) . . . . ?
B3 O7 B2 O3 -6.2(5) . . . . ?
B3 O7 B2 O6 174.9(3) . . . . ?
B4 O3 B2 O6 172.7(3) 3 . . . ?
B4 O3 B2 O7 -6.2(4) 3 . . . ?
B4 O4 B1 O2 -22.7(5) . . . . ?
B4 O4 B1 O8 158.7(3) . . . . ?
B4 O5 B3 O1 -171.5(3) 3 . . . ?
B4 O5 B3 O7 13.3(6) 3 . . . ?
B4 O6 B2 O3 13.7(5) 6_566 . . . ?
B4 O6 B2 O7 -167.4(3) 6_566 . . . ?
B5 O8 B1 O2 6.7(5) . . . . ?
B5 O8 B1 O4 -174.7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.274 -0.271 -0.629 797.9 267.3 '2 C12H43N4'

_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.2
_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 2.857
_oxdiff_exptl_absorpt_empirical_full_min 0.184
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2341172'
loop_
_audit_author_name
_audit_author_address
'Sergey s.n.volkov'
;Kola Science Centre, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5-alpha
(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         
'B8.5 Mg0.5 O15.5, B8.5 Mg0.5 O15, [C11.75H49.5N5O1.5]'
_chemical_formula_sum            'B17 Mg O30.50'
_chemical_formula_weight         696.0567
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11.75H49.5B17MgN5O32
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   19.5105(10)
_cell_length_b                   19.9572(8)
_cell_length_c                   21.3269(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.091(5)
_cell_angle_gamma                90
_cell_volume                     8302.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10048
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.2720
_cell_measurement_theta_min      2.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.476
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72918
_diffrn_reflns_point_group_measured_fraction_full 0.837
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.734
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  10.00   0.50   50.00    --   11.38 -96.00 -18.00   78
  2  ω     -7.00  20.00   0.50   50.00    --  -11.70  96.00  90.00   54
  3  ω    -16.00  44.00   0.50   50.00    --   11.38 -99.00-120.00  120
  4  ω    -80.00  -8.00   0.50   50.00    --  -11.70 -38.00 -60.00  144
  5  ω    -24.00  16.00   0.50   50.00    --  -11.70 -99.00   0.00   80
  6  ω    -20.00  14.00   0.50   50.00    --  -11.70 -99.00  30.00   68
  7  ω    -13.00  16.00   0.50   50.00    --  -11.70 -99.00-150.00   58
  8  ω    -20.00  16.00   0.50   50.00    --  -11.70 -99.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237908000
_diffrn_orient_matrix_UB_12      -0.0268552000
_diffrn_orient_matrix_UB_13      -0.0000074000
_diffrn_orient_matrix_UB_21      -0.0237401000
_diffrn_orient_matrix_UB_22      -0.0197735000
_diffrn_orient_matrix_UB_23      -0.0175152000
_diffrn_orient_matrix_UB_31      0.0138715000
_diffrn_orient_matrix_UB_32      0.0122671000
_diffrn_orient_matrix_UB_33      -0.0282893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.685
_reflns_number_gt                12696
_reflns_number_total             25415
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.018
_refine_diff_density_min         -0.023
_refine_diff_density_rms         0.002
_refine_ls_abs_structure_details 
;
 Flack x determined using 3236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         25415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1709P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2447
_refine_ls_wR_factor_ref         0.2969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(O71) = Uiso(O33) = Uiso(B12) = Uiso(O25)
Uanis(B8) = Uanis(O26) = Uanis(O70) = Uanis(O49)
Uanis(O1) = Uanis(O29) = Uanis(O8) = Uanis(O63) = Uanis(B7) = Uanis(O39) =
Uanis(B11) = Uanis(O76) = Uanis(O35)
Uanis(O3) = Uanis(O34) = Uanis(O67) = Uanis(O38) = Uanis(B46) = Uanis(O7) =
Uanis(B17) = Uanis(O54) = Uanis(O90)
Uiso(O24) = Uiso(O71) = Uiso(O6) = Uiso(O33) = Uiso(O25) = Uiso(B12)
Uanis(B43) = Uanis(O18) = Uanis(O41) = Uanis(O98) = Uanis(O17) = Uanis(B25) =
Uanis(O48)
Uanis(B52) = Uanis(B1) = Uanis(B6) = Uanis(O50)
Uanis(B10) = Uanis(O14) = Uanis(B30) = Uanis(O96) = Uanis(B3)
Uanis(O123) = Uanis(B13) = Uanis(B44) = Uanis(O72)
Uanis(O59) = Uanis(O28)
Uiso(O116) = Uiso(B57) = Uiso(O78) = Uiso(O115)
Uanis(O5) = Uanis(B18) = Uanis(O73) = Uanis(O32)
Uanis(B36) = Uanis(B24) = Uanis(O40)
Uanis(O122) = Uanis(B61) = Uanis(B64)
Uanis(O81) = Uanis(B2) = Uanis(O46) = Uanis(O9)
Uanis(B15) = Uanis(B66) = Uanis(O87) = Uanis(B35)
Uanis(B41) = Uanis(O108) = Uanis(B40) = Uanis(B56) = Uanis(B38) = Uanis(O117)
Uanis(B65) = Uanis(B51) = Uanis(O111) = Uanis(B37) = Uanis(O47)
Uanis(O36) = Uanis(B29) = Uanis(B42) = Uanis(O89)
Uiso(B22) = Uiso(O104)
Uanis(B58) = Uanis(O42) = Uanis(B48) = Uanis(O92)
Uanis(O37) = Uanis(B27) = Uanis(O61)
Uanis(B47) = Uanis(B34) = Uanis(O82)
Uanis(O68) = Uanis(B34) = Uanis(B21)
Uanis(B68) = Uanis(O66) = Uanis(B45) = Uanis(B54)
Uanis(O20) = Uanis(B55) = Uanis(O53)
Uanis(B59) = Uanis(B61) = Uanis(O122) = Uanis(O57) = Uanis(O119)
Uanis(B60) = Uanis(B39) = Uanis(O102)
Uanis(O101) = Uanis(O32) = Uanis(B39) = Uanis(O45)
Uanis(B14) = Uanis(O65)
Uanis(O110) = Uanis(O93)
Uanis(O10) = Uanis(B36) = Uanis(O86)
Uanis(B49) = Uanis(O113)
Uanis(B28) = Uanis(O11)
Uanis(B43) = Uanis(O2)
Uanis(O22) = Uanis(O55)
Uanis(O20) = Uanis(O21) = Uanis(B35)
Uanis(O74) = Uanis(B24) = Uanis(B16)
Uanis(O81) = Uanis(O9) = Uanis(O46) = Uanis(B67)
Uanis(O91) = Uanis(B59)
Uanis(O85) = Uanis(O107)
Uanis(O93) = Uanis(O62) = Uanis(O75) = Uanis(O110)
Uanis(O80) = Uanis(B65) = Uanis(O85)
Uanis(O44) = Uanis(B59) = Uanis(O91)
Uanis(B10) = Uanis(O99) = Uanis(O14) = Uanis(O27)
Uanis(O59) = Uanis(O100) = Uanis(B53)
Uanis(O37) = Uanis(B31) = Uanis(O31) = Uanis(O58)
Uanis(O64) = Uanis(B65) = Uanis(O80) = Uanis(O85) = Uanis(B51) = Uanis(O111) =
Uanis(O107)
Uanis(O112) = Uanis(B49) = Uanis(O113) = Uanis(O28)
Uanis(B63) = Uanis(O30) = Uanis(O52)
Uanis(O97) = Uanis(B2) = Uanis(O42)
Uanis(O65) = Uanis(B14) = Uanis(B60) = Uanis(O45) = Uanis(O73)
Uanis(B36) = Uanis(B24) = Uanis(O91) = Uanis(O57)
Uanis(B14) = Uanis(O69)
Uanis(B41) = Uanis(O4)
Uanis(O105) = Uanis(B68) = Uanis(B29)
Uanis(O4) = Uanis(B41)
Uanis(O50) = Uanis(O23) = Uanis(B6)
Uanis(O114) = Uanis(O103) = Uanis(O121) = Uanis(B38)
Uanis(O93) = Uanis(O53) = Uanis(B14) = Uanis(O69)
Uanis(O19) = Uanis(B1) = Uanis(O63)
Uanis(O110) = Uanis(B40)
Uanis(O118) = Uanis(B61)
Uanis(Mg3) = Uanis(O72)
Uanis(O60) = Uanis(B44)
Uanis(O93) = Uanis(B23) = Uanis(O69) = Uanis(O53)
Uanis(O15) = Uanis(B58) = Uanis(O81) = Uanis(O42)
Uiso(B26) = Uiso(O12)
Uanis(Mg4) = Uanis(O79)
Uanis(B13) = Uanis(O83)
Uanis(B1) = Uanis(O43)
Uanis(B25) = Uanis(O16)
2. Others
 Fixed X: O62(0.90308) O75(1.02762) O77(0.89009) O78(0.81145) O79(0.99239)
 O88(0.867371) O94(0.902829) O102(0.80867) O108(0.87906) O109(0.91509)
 O110(0.83573) O111(0.87123) B37(0.89047) B38(0.897221) B40(0.85065)
 B45(0.855901) B50(0.88713) O115(0.85562) O116(0.939468) B51(0.79897)
 B55(0.98127) O117(0.84482) B56(0.84081) B57(0.87416) O119(0.8845)
 O120(0.838921) B62(0.844609) B64(0.84631) O121(0.89509)
 Fixed Y: O62(0.64692) O75(0.625851) O77(1.34359) O78(1.42773) O79(0.667701)
 O88(1.242789) O94(1.24512) O102(0.922509) O108(0.68222) O109(0.935999)
 O110(0.73226) O111(0.71035) B37(0.702009) B38(0.78912) B40(0.67218)
 B45(0.88109) B50(1.27632) O115(1.35566) O116(1.42542) B51(0.67493)
 B55(0.64644) O117(0.83863) B56(0.761861) B57(1.39105) O119(1.2205)
 O120(1.259549) B62(1.28104) B64(1.20513) O121(0.84915)
 Fixed Z: O62(0.244629) O75(0.25287) O77(0.38785) O78(0.332029) O79(0.15553)
 O88(0.32923) O94(0.440639) O102(0.3505) O108(0.126081) O109(0.265301)
 O110(0.2005) O111(0.51018) B37(0.44521) B38(0.35161) B40(0.18769) B45(0.29772)
 B50(0.3848) O115(0.297009) O116(0.33998) B51(0.55237) B55(0.22285)
 O117(0.25167) B56(0.24574) B57(0.35279) O119(0.1525) O120(0.246129)
 B62(0.296889) B64(0.20174) O121(0.37713)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Mg1 Mg 0.3758(2) 0.86547(17) 0.32076(18) 0.0326(9) Uani 1 1 d . . . . .
Mg2 Mg 0.8700(2) 1.13451(19) 0.3330(2) 0.0469(12) Uani 1 1 d . . . . .
Mg3 Mg 0.36740(19) 0.36574(16) 0.34012(18) 0.0268(6) Uani 1 1 d . . . . .
Mg4 Mg 0.8725(2) 0.63322(18) 0.3276(3) 0.0512(12) Uani 1 1 d . . . . .
O1 O 0.4624(4) 0.8450(4) 0.4591(4) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.4786(4) 0.7919(3) 0.0559(4) 0.0412(8) Uani 1 1 d . . . . .
O3 O 0.4096(3) 0.8628(3) 0.2263(3) 0.0258(6) Uani 1 1 d . . . . .
O6 O 0.3999(4) 0.6508(4) 0.3499(4) 0.0337(8) Uiso 1 1 d . . . . .
O5 O 0.5792(4) 1.0559(4) 0.2302(5) 0.0535(5) Uani 1 1 d . . . . .
O123 O 0.3628(3) 0.3346(3) 0.5418(3) 0.0268(6) Uani 1 1 d . . . . .
O7 O 0.3411(3) 0.7680(3) 0.1987(3) 0.0258(6) Uani 1 1 d . . . . .
O8 O 0.2302(4) 0.8767(4) 0.3885(4) 0.0386(6) Uani 1 1 d . . . . .
O9 O 0.9555(5) 1.1426(4) 0.4666(4) 0.0475(8) Uani 1 1 d . . . . .
O10 O 1.0564(5) 1.0939(7) 0.4428(5) 0.0804(11) Uani 1 1 d . . . . .
O11 O 0.4490(3) 0.3698(3) 0.4775(3) 0.0208(12) Uani 1 1 d . . . . .
O12 O 0.0826(4) 0.9503(4) 0.2317(4) 0.0393(16) Uiso 1 1 d . . . . .
O4 O 0.9696(4) 0.7111(4) 0.0606(5) 0.0535(5) Uani 1 1 d . . . . .
O14 O 0.5542(4) 0.4134(4) 0.4505(4) 0.0408(9) Uani 1 1 d . . . . .
O15 O 0.7257(5) 1.1170(4) 0.3989(4) 0.0475(8) Uani 1 1 d . . . . .
O16 O 0.3285(4) 1.2459(4) 0.2405(4) 0.0412(8) Uani 1 1 d . . . . .
O17 O 0.3962(4) 1.1578(4) 0.3997(4) 0.0412(8) Uani 1 1 d . . . . .
O18 O 0.4993(4) 0.9762(4) 0.3034(4) 0.0412(8) Uani 1 1 d . . . . .
O19 O 0.3670(4) 0.7847(4) 0.5115(4) 0.0386(6) Uani 1 1 d . . . . .
O20 O 0.9931(4) 0.5232(4) 0.3001(5) 0.0535(5) Uani 1 1 d . . . . .
O21 O 1.0885(4) 0.5759(4) 0.3463(5) 0.0535(5) Uani 1 1 d . . . . .
O22 O 0.5566(5) 0.9000(4) 0.4373(5) 0.062(2) Uani 1 1 d . . . . .
O23 O 0.3644(4) 0.4690(4) 0.3162(4) 0.0386(6) Uani 1 1 d . . . . .
O24 O 0.3044(4) 0.5744(4) 0.3171(4) 0.0337(8) Uiso 1 1 d . . . . .
O25 O 0.3745(4) 0.7584(4) 0.3053(4) 0.0337(8) Uiso 1 1 d . . . . .
O26 O 0.2773(3) 0.8811(3) 0.2859(3) 0.0258(9) Uani 1 1 d . . . . .
O27 O 0.5813(4) 0.4240(4) 0.3438(4) 0.0408(9) Uani 1 1 d . . . . .
O28 O 0.3787(5) 0.2891(6) 0.1496(4) 0.0715(14) Uani 1 1 d . . . . .
O29 O 0.3467(4) 0.8417(4) 0.4056(4) 0.0386(6) Uani 1 1 d . . . . .
O30 O 0.2490(4) 0.3420(3) 0.5054(3) 0.0288(11) Uani 1 1 d . . . . .
O31 O 0.0819(3) 0.4425(3) 0.2295(3) 0.0252(8) Uani 1 1 d . . . . .
O32 O 0.6900(5) 1.0900(4) 0.2116(5) 0.0535(5) Uani 1 1 d . . . . .
O33 O 0.3461(4) 0.6626(3) 0.2453(4) 0.0337(8) Uiso 1 1 d . . . . .
O34 O 0.5009(3) 0.8291(3) 0.1564(3) 0.0258(6) Uani 1 1 d . . . . .
O35 O 0.6003(4) 0.9147(4) 0.3367(4) 0.0386(6) Uani 1 1 d . . . . .
O36 O 0.5872(4) 0.5469(4) 0.2288(4) 0.0415(9) Uani 1 1 d . . . . .
O37 O 0.1537(3) 0.4210(3) 0.3234(3) 0.0252(8) Uani 1 1 d . . . . .
O38 O 0.2965(3) 0.8788(3) 0.1743(3) 0.0258(6) Uani 1 1 d . . . . .
O39 O 0.4843(4) 0.8707(4) 0.3574(4) 0.0386(6) Uani 1 1 d . . . . .
O40 O 0.9920(5) 1.0246(6) 0.3004(5) 0.0804(11) Uani 1 1 d . . . . .
O41 O 0.4384(4) 1.0770(4) 0.3385(4) 0.0412(8) Uani 1 1 d . . . . .
O42 O 0.7517(5) 1.1575(4) 0.5014(4) 0.0475(8) Uani 1 1 d . . . . .
O43 O 0.2778(4) 0.8639(4) 0.4988(4) 0.0386(6) Uani 1 1 d . . . . .
O44 O 0.9076(5) 1.1448(6) 0.2308(5) 0.0804(11) Uani 1 1 d . . . . .
O45 O 0.7662(5) 1.1286(4) 0.2988(5) 0.0535(5) Uani 1 1 d . . . . .
O46 O 0.8634(4) 1.1649(4) 0.5405(4) 0.0475(8) Uani 1 1 d . . . . .
O47 O 0.6587(5) 0.5745(5) 0.3172(5) 0.0611(10) Uani 1 1 d . . . . .
O48 O 0.3687(4) 1.2577(4) 0.3437(4) 0.0412(8) Uani 1 1 d . . . . .
O49 O 0.1595(3) 0.9261(3) 0.3136(3) 0.0258(9) Uani 1 1 d . . . . .
O50 O 0.4832(4) 0.4745(4) 0.2970(4) 0.0386(6) Uani 1 1 d . . . . .
O51 O 0.8715(6) 1.0274(4) 0.3244(5) 0.072(4) Uani 1 1 d . . . . .
O52 O 0.2204(4) 0.3871(3) 0.4099(3) 0.0288(11) Uani 1 1 d . . . . .
B1 B 0.3102(7) 0.8185(7) 0.5306(7) 0.0386(6) Uani 1 1 d . . . . .
O53 O 1.0565(4) 0.5983(4) 0.4423(5) 0.0535(5) Uani 1 1 d . . . . .
O54 O 0.5312(3) 0.8751(3) 0.2498(3) 0.0258(6) Uani 1 1 d . . . . .
O55 O 0.3194(4) 1.0714(4) 0.3681(5) 0.062(2) Uani 1 1 d . . . . .
O56 O 0.2558(4) 0.9879(4) 0.3442(4) 0.0380(19) Uani 1 1 d . . . . .
O57 O 1.0901(5) 1.0824(6) 0.3344(5) 0.0804(11) Uani 1 1 d . . . . .
B2 B 0.7892(8) 1.1804(8) 0.5393(7) 0.0475(8) Uani 1 1 d . . . . .
O58 O 0.1863(3) 0.3997(3) 0.2216(3) 0.0252(8) Uani 1 1 d . . . . .
O59 O 0.4024(5) 0.3410(6) 0.2468(5) 0.0715(14) Uani 1 1 d . . . . .
O60 O 0.4022(3) 0.2605(3) 0.4550(3) 0.0268(6) Uani 1 1 d . . . . .
O61 O 0.2655(3) 0.3720(3) 0.3074(3) 0.0252(8) Uani 1 1 d . . . . .
O62 O 0.903080 0.646920 0.244629 0.0535(5) Uani 1 1 d . . . . .
O63 O 0.2910(4) 0.8023(4) 0.5933(4) 0.0386(6) Uani 1 1 d . . . . .
O64 O 0.7246(5) 0.6183(5) 0.4064(5) 0.0611(10) Uani 1 1 d . . . . .
O65 O 0.7537(5) 1.0160(4) 0.3448(5) 0.0535(5) Uani 1 1 d . . . . .
O66 O 0.7763(4) 0.6202(4) 0.2959(4) 0.0415(9) Uani 1 1 d . . . . .
O67 O 0.3855(3) 0.8253(3) 0.1177(3) 0.0258(6) Uani 1 1 d . . . . .
O68 O 0.4100(4) 0.7413(4) 0.4137(4) 0.0374(11) Uani 1 1 d . . . . .
O69 O 0.9481(4) 0.6357(4) 0.4749(5) 0.0535(5) Uani 1 1 d . . . . .
O70 O 0.1979(3) 0.9242(3) 0.2093(3) 0.0258(9) Uani 1 1 d . . . . .
O71 O 0.4123(4) 0.5658(3) 0.2622(4) 0.0337(8) Uiso 1 1 d . . . . .
O72 O 0.3339(3) 0.3615(3) 0.4321(3) 0.0268(6) Uani 1 1 d . . . . .
O73 O 0.6561(4) 1.0792(4) 0.3206(5) 0.0535(5) Uani 1 1 d . . . . .
O74 O 0.9756(5) 1.1188(6) 0.3707(6) 0.0804(11) Uani 1 1 d . . . . .
B3 B 0.4883(7) 0.3936(7) 0.4321(7) 0.0408(9) Uani 1 1 d . . . . .
O75 O 1.027620 0.625851 0.252870 0.0535(5) Uani 1 1 d . . . . .
O76 O 0.6729(4) 0.9406(4) 0.4181(4) 0.0386(6) Uani 1 1 d . . . . .
O77 O 0.890090 1.343590 0.387850 0.145(6) Uiso 1 1 d . . . . .
O78 O 0.811450 1.427731 0.332029 0.112(3) Uiso 1 1 d . . . . .
B4 B 0.3598(7) 0.6108(6) 0.2988(6) 0.034(3) Uiso 1 1 d . . . . .
O79 O 0.992390 0.667701 0.155530 0.0512(12) Uani 1 1 d . . . . .
O80 O 0.8449(5) 0.6572(5) 0.4068(5) 0.0611(10) Uani 1 1 d . . . . .
B5 B 0.3568(5) 0.7235(5) 0.2481(5) 0.018(2) Uiso 1 1 d . . . . .
O81 O 0.8338(5) 1.1399(4) 0.4294(4) 0.0475(8) Uani 1 1 d . . . . .
O82 O 0.3165(4) 0.9552(3) 0.4475(4) 0.0374(11) Uani 1 1 d . . . . .
O83 O 0.2671(3) 0.3074(3) 0.6097(3) 0.0268(6) Uani 1 1 d . . . . .
O84 O 0.2531(3) 0.4826(3) 0.3536(3) 0.0247(15) Uani 1 1 d . . . . .
B6 B 0.3026(7) 0.5123(7) 0.3326(7) 0.0386(6) Uani 1 1 d . . . . .
B7 B 0.4971(7) 0.8611(7) 0.4273(7) 0.0386(6) Uani 1 1 d . . . . .
O85 O 0.7744(5) 0.6398(5) 0.4998(5) 0.0611(10) Uani 1 1 d . . . . .
O86 O 1.1685(5) 1.0593(6) 0.4155(5) 0.0804(11) Uani 1 1 d . . . . .
B8 B 0.2302(6) 0.9084(5) 0.3392(6) 0.0258(9) Uani 1 1 d . . . . .
B9 B 0.3604(7) 0.8332(6) 0.1811(6) 0.034(3) Uiso 1 1 d . . . . .
B10 B 0.5972(7) 0.4320(7) 0.4063(7) 0.0408(9) Uani 1 1 d . . . . .
B11 B 0.6070(7) 0.9175(7) 0.3976(7) 0.0386(6) Uani 1 1 d . . . . .
B12 B 0.3930(7) 0.7135(6) 0.3644(6) 0.0337(8) Uiso 1 1 d . . . . .
B13 B 0.2915(6) 0.3236(5) 0.5477(6) 0.0268(6) Uani 1 1 d . . . . .
B14 B 0.7243(8) 1.0946(7) 0.3473(9) 0.0535(5) Uani 1 1 d . . . . .
O87 O 0.8738(5) 0.5298(4) 0.3304(5) 0.0535(5) Uani 1 1 d . . . . .
O88 O 0.867371 1.242790 0.329230 0.122(6) Uani 1 1 d . . . . .
O89 O 0.7565(4) 0.5148(4) 0.3531(4) 0.0415(9) Uani 1 1 d . . . . .
O90 O 0.3789(3) 0.9739(3) 0.3342(3) 0.0258(6) Uani 1 1 d . . . . .
O91 O 1.0209(5) 1.1337(6) 0.2624(5) 0.0804(11) Uani 1 1 d . . . . .
B15 B 0.8105(8) 0.4910(7) 0.3476(9) 0.0535(5) Uani 1 1 d . . . . .
B16 B 0.9943(10) 1.1373(12) 0.4300(10) 0.0804(11) Uani 1 1 d . . . . .
O92 O 1.1590(5) 0.5422(4) 0.4272(4) 0.0475(8) Uani 1 1 d . . . . .
O93 O 0.9751(5) 0.6201(4) 0.3592(5) 0.0535(5) Uani 1 1 d . . . . .
O94 O 0.902829 1.245121 0.440639 0.113(5) Uani 1 1 d . . . . .
B17 B 0.4757(6) 0.8545(5) 0.2081(6) 0.0258(6) Uani 1 1 d . . . . .
B18 B 0.6332(8) 1.0714(8) 0.2555(9) 0.0535(5) Uani 1 1 d . . . . .
B19 B 0.3482(7) 1.3106(6) 0.2085(7) 0.036(3) Uiso 1 1 d . . . . .
B20 B 0.4349(6) 1.0087(5) 0.3326(6) 0.025(2) Uiso 1 1 d . . . . .
O95 O 0.7967(5) 0.6216(4) 0.1742(4) 0.056(3) Uani 1 1 d . . . . .
B21 B 0.5150(7) 0.9133(6) 0.3134(7) 0.0374(11) Uani 1 1 d . . . . .
O96 O 0.4696(4) 0.3861(4) 0.3705(4) 0.0408(9) Uani 1 1 d . . . . .
B22 B 0.4210(12) 0.4987(12) 0.2817(12) 0.088(3) Uiso 1 1 d . . . . .
O97 O 0.7779(5) 1.1997(4) 0.6003(4) 0.0475(8) Uani 1 1 d . . . . .
B23 B 0.9920(8) 0.6105(7) 0.4302(9) 0.0535(5) Uani 1 1 d . . . . .
B24 B 1.0108(10) 1.0921(12) 0.3160(10) 0.0804(11) Uani 1 1 d . . . . .
B25 B 0.3477(7) 1.2167(6) 0.2971(7) 0.0412(8) Uani 1 1 d . . . . .
B26 B 0.1450(7) 0.9416(7) 0.2496(7) 0.0393(16) Uiso 1 1 d . . . . .
O98 O 0.3557(4) 1.1482(4) 0.3042(4) 0.0412(8) Uani 1 1 d . . . . .
O99 O 0.6541(4) 0.4667(4) 0.4284(4) 0.0408(9) Uani 1 1 d . . . . .
O100 O 0.5190(5) 0.3668(6) 0.2690(4) 0.0715(14) Uani 1 1 d . . . . .
B27 B 0.2162(5) 0.4112(6) 0.3470(6) 0.0252(8) Uani 1 1 d . . . . .
B28 B 0.3876(6) 0.3315(5) 0.4759(5) 0.0208(12) Uani 1 1 d . . . . .
O101 O 0.7861(4) 1.1626(4) 0.1997(5) 0.0535(5) Uani 1 1 d . . . . .
O102 O 0.808670 0.922509 0.350500 0.0535(5) Uani 1 1 d . . . . .
O103 O 0.9032(4) 0.7648(4) 0.4108(5) 0.0535(5) Uani 1 1 d . . . . .
O104 O 0.4272(6) 0.4519(6) 0.2285(6) 0.088(3) Uiso 1 1 d . . . . .
B29 B 0.6476(7) 0.5669(7) 0.2551(7) 0.0415(9) Uani 1 1 d . . . . .
B30 B 0.5134(7) 0.4206(7) 0.3266(7) 0.0408(9) Uani 1 1 d . . . . .
B31 B 0.1406(6) 0.4200(6) 0.2643(5) 0.0252(8) Uani 1 1 d . . . . .
O105 O 0.6955(4) 0.5816(4) 0.2158(4) 0.0415(9) Uani 1 1 d . . . . .
O106 O 0.2876(4) 1.3360(3) 0.1997(3) 0.0335(18) Uani 1 1 d . . . . .
B32 B 0.2443(5) 1.3686(5) 0.2439(5) 0.019(2) Uiso 1 1 d . . . . .
B33 B 0.3168(7) 1.0076(6) 0.3643(6) 0.035(3) Uiso 1 1 d . . . . .
O107 O 0.7760(5) 0.6880(5) 0.6100(5) 0.0611(10) Uani 1 1 d . . . . .
O108 O 0.879060 0.682220 0.126081 0.0535(5) Uani 1 1 d . . . . .
B34 B 0.3852(7) 0.8023(6) 0.4472(7) 0.0374(11) Uani 1 1 d . . . . .
O109 O 0.915090 0.935999 0.265301 0.047(2) Uani 1 1 d . . . . .
B35 B 1.0180(8) 0.5803(7) 0.3215(9) 0.0535(5) Uani 1 1 d . . . . .
B36 B 1.1083(10) 1.0728(12) 0.4002(10) 0.0804(11) Uani 1 1 d . . . . .
O110 O 0.835730 0.732260 0.200500 0.0535(5) Uani 1 1 d . . . . .
O111 O 0.871230 0.710350 0.510180 0.0611(10) Uani 1 1 d . . . . .
B37 B 0.890470 0.702009 0.445210 0.0611(10) Uani 1 1 d . . . . .
B38 B 0.897221 0.789120 0.351610 0.0535(5) Uani 1 1 d . . . . .
B39 B 0.7488(8) 1.1337(7) 0.2389(9) 0.0535(5) Uani 1 1 d . . . . .
B40 B 0.850650 0.672180 0.187690 0.0535(5) Uani 1 1 d . . . . .
B41 B 0.9389(8) 0.6807(7) 0.1129(9) 0.0535(5) Uani 1 1 d . . . . .
B42 B 0.7231(7) 0.5839(7) 0.3426(7) 0.0415(9) Uani 1 1 d . . . . .
B43 B 0.4504(7) 0.8171(6) 0.1052(7) 0.0412(8) Uani 1 1 d . . . . .
B44 B 0.3834(6) 0.2245(5) 0.3998(6) 0.0268(6) Uani 1 1 d . . . . .
B45 B 0.855901 0.881090 0.297720 0.0415(9) Uani 1 1 d . . . . .
B46 B 0.2599(6) 0.8887(5) 0.2306(6) 0.0258(6) Uani 1 1 d . . . . .
B47 B 0.2946(7) 0.8815(6) 0.4431(7) 0.0374(11) Uani 1 1 d . . . . .
B48 B 1.0999(8) 0.5753(8) 0.4021(7) 0.0475(8) Uani 1 1 d . . . . .
O112 O 0.4884(5) 0.3048(6) 0.1797(4) 0.0715(14) Uani 1 1 d . . . . .
O113 O 0.4679(5) 0.2654(6) 0.0794(4) 0.0715(14) Uani 1 1 d . . . . .
B49 B 0.4427(9) 0.2798(11) 0.1401(8) 0.0715(14) Uani 1 1 d . . . . .
B50 B 0.887130 1.276320 0.384800 0.105(10) Uani 1 1 d . . . . .
O114 O 0.8742(4) 0.7404(4) 0.3109(5) 0.0535(5) Uani 1 1 d . . . . .
O115 O 0.855620 1.355659 0.297009 0.112(3) Uiso 1 1 d . . . . .
O116 O 0.939468 1.425419 0.339980 0.112(3) Uiso 1 1 d . . . . .
B51 B 0.798970 0.674930 0.552370 0.0611(10) Uani 1 1 d . . . . .
B52 B 0.3741(7) 1.1128(7) 0.3627(7) 0.0386(6) Uani 1 1 d . . . . .
B53 B 0.4757(9) 0.3456(11) 0.2330(8) 0.0715(14) Uani 1 1 d . . . . .
B54 B 0.9210(7) 1.0024(7) 0.2816(7) 0.0415(9) Uani 1 1 d . . . . .
B55 B 0.981270 0.646440 0.222850 0.0535(5) Uani 1 1 d . . . . .
O117 O 0.844820 0.838630 0.251670 0.0535(5) Uani 1 1 d . . . . .
B56 B 0.840810 0.761861 0.245740 0.0535(5) Uani 1 1 d . . . . .
B57 B 0.874160 1.391050 0.352790 0.112(3) Uiso 1 1 d . . . . .
B58 B 0.7761(9) 1.1334(8) 0.4422(7) 0.0475(8) Uani 1 1 d . . . . .
O118 O 0.9968(5) 1.1845(6) 0.1731(5) 0.0804(11) Uani 1 1 d . . . . .
B59 B 0.9668(10) 1.1620(12) 0.2208(10) 0.0804(11) Uani 1 1 d . . . . .
B60 B 0.8038(8) 0.9873(7) 0.3437(9) 0.0535(5) Uani 1 1 d . . . . .
O119 O 0.884500 1.220501 0.152500 0.0804(11) Uani 1 1 d . . . . .
O120 O 0.838921 1.259548 0.246129 0.104(5) Uani 1 1 d . . . . .
B61 B 0.9420(10) 1.2263(12) 0.1406(10) 0.0804(11) Uani 1 1 d . . . . .
B62 B 0.844609 1.281040 0.296889 0.102(9) Uani 1 1 d . . . . .
B63 B 0.2644(6) 0.3664(6) 0.4380(6) 0.0288(11) Uani 1 1 d . . . . .
B64 B 0.846310 1.205130 0.201740 0.0804(11) Uani 1 1 d . . . . .
O121 O 0.895090 0.849150 0.377130 0.0535(5) Uani 1 1 d . . . . .
B65 B 0.7775(9) 0.6238(8) 0.4441(9) 0.0611(10) Uani 1 1 d . . . . .
B66 B 0.9358(8) 0.4949(7) 0.3255(9) 0.0535(5) Uani 1 1 d . . . . .
B67 B 0.8852(8) 1.1698(7) 0.4728(7) 0.0475(8) Uani 1 1 d . . . . .
O122 O 0.9766(5) 1.2186(6) 0.0674(5) 0.0804(11) Uani 1 1 d . . . . .
B68 B 0.7545(7) 0.6069(7) 0.2283(7) 0.0415(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
Mg1 O3 2.133(8) . ?
Mg1 O25 2.162(8) . ?
Mg1 O26 2.071(8) . ?
Mg1 O29 1.966(9) . ?
Mg1 O39 2.245(9) . ?
Mg1 O90 2.183(7) . ?
Mg1 B21 2.885(14) . ?
O1 B7 1.020(15) . ?
O1 B34 1.745(14) . ?
Mg2 O44 2.321(12) . ?
Mg2 O45 2.143(10) . ?
Mg2 O51 2.146(8) . ?
Mg2 O74 2.220(11) . ?
Mg2 O81 2.190(9) . ?
Mg2 O88 2.163(4) . ?
Mg2 B24 2.90(2) . ?
O2 B43 1.296(16) . ?
O3 B9 1.471(15) . ?
O3 B17 1.365(13) . ?
Mg3 O23 2.123(8) . ?
Mg3 O48 2.157(8) 1_545 ?
Mg3 O59 2.173(9) . ?
Mg3 O61 2.098(7) . ?
Mg3 O72 2.080(8) . ?
Mg3 O96 2.124(8) . ?
O6 B4 1.549(15) . ?
O6 B12 1.296(14) . ?
O5 B18 1.215(17) . ?
O123 B13 1.416(14) . ?
O123 B28 1.496(13) . ?
O7 B5 1.407(12) . ?
O7 B9 1.408(14) . ?
O8 B8 1.227(14) . ?
O8 B47 1.699(15) . ?
O9 B16 1.10(2) . ?
O9 B67 1.484(17) . ?
O10 B16 1.51(2) . ?
O10 B36 1.44(2) . ?
O11 B3 1.334(16) . ?
O11 B28 1.421(13) . ?
O12 B26 1.281(15) . ?
O4 B41 1.41(2) . ?
Mg4 O62 1.898(6) . ?
Mg4 O66 2.000(8) . ?
Mg4 O80 1.844(11) . ?
Mg4 O87 2.064(9) . ?
Mg4 O93 2.116(10) . ?
Mg4 B37 2.875(5) . ?
Mg4 O114 2.168(9) . ?
O14 B3 1.396(15) . ?
O14 B10 1.326(16) . ?
O15 B14 1.189(19) . ?
O15 B58 1.374(17) . ?
O16 B19 1.512(15) . ?
O16 B25 1.386(17) . ?
O17 B44 1.354(13) 1_565 ?
O17 B52 1.264(16) . ?
O18 B20 1.555(14) . ?
O18 B21 1.309(15) . ?
O19 B1 1.366(15) . ?
O19 B34 1.465(16) . ?
O20 B35 1.316(17) . ?
O20 B66 1.373(18) . ?
O21 B35 1.467(18) . ?
O21 B48 1.207(17) . ?
O22 B7 1.409(16) . ?
O22 B11 1.355(16) . ?
O23 B6 1.530(15) . ?
O23 B22 1.47(2) . ?
O24 B4 1.366(15) . ?
O24 B6 1.282(15) . ?
O25 B5 1.442(13) . ?
O25 B12 1.584(15) . ?
O26 B8 1.573(13) . ?
O26 B46 1.232(14) . ?
O27 B10 1.373(17) . ?
O27 B30 1.370(15) . ?
O28 B19 1.465(16) 1_545 ?
O28 B49 1.282(19) . ?
O29 B34 1.395(15) . ?
O29 B47 1.526(16) . ?
O30 B13 1.268(14) . ?
O30 B63 1.552(14) . ?
O31 B31 1.425(12) . ?
O32 B18 1.511(19) . ?
O32 B39 1.546(17) . ?
O33 B4 1.559(15) . ?
O33 B5 1.235(12) . ?
O34 B17 1.317(14) . ?
O34 B43 1.477(16) . ?
O35 B11 1.305(16) . ?
O35 B21 1.727(15) . ?
O36 B29 1.356(14) . ?
O37 B27 1.325(12) . ?
O37 B31 1.282(14) . ?
O38 B9 1.547(14) . ?
O38 B46 1.421(14) . ?
O39 B7 1.518(16) . ?
O39 B21 1.409(15) . ?
O40 B24 1.43(3) . ?
O40 B54 1.502(16) . ?
O41 B20 1.371(13) . ?
O41 B52 1.541(15) . ?
O42 B2 1.174(16) . ?
O42 B58 1.441(15) . ?
O43 B1 1.290(15) . ?
O43 B47 1.288(15) . ?
O44 B59 1.23(2) . ?
O44 B64 1.798(11) . ?
O45 B14 1.493(19) . ?
O45 B39 1.32(2) . ?
O46 B2 1.480(18) . ?
O46 B67 1.517(17) . ?
O47 B29 1.348(17) . ?
O47 B42 1.373(15) . ?
O48 B25 1.345(16) . ?
O48 B44 1.393(15) 1_565 ?
O49 B8 1.514(13) . ?
O49 B26 1.422(16) . ?
O50 B22 1.34(2) . ?
O50 B30 1.374(16) . ?
O51 B54 1.431(18) . ?
O51 B60 1.605(18) . ?
O52 B27 1.425(13) . ?
O52 B63 1.116(13) . ?
B1 O63 1.433(16) . ?
O53 B23 1.303(17) . ?
O53 B48 1.300(17) . ?
O54 B17 1.446(13) . ?
O54 B21 1.593(16) . ?
O55 B33 1.277(15) . ?
O55 B52 1.356(15) . ?
O56 B8 1.667(13) . ?
O56 B33 1.317(15) . ?
O57 B24 1.60(2) . ?
O57 B36 1.45(2) . ?
B2 O97 1.379(15) . ?
O58 B31 1.348(13) . ?
O58 B32 1.368(12) 1_545 ?
O59 B19 1.457(16) 1_545 ?
O59 B53 1.468(18) . ?
O60 B28 1.515(11) . ?
O60 B44 1.421(14) . ?
O61 B27 1.511(13) . ?
O61 B32 1.409(13) 1_545 ?
O62 B40 1.65162(10) . ?
O62 B55 1.60313(9) . ?
O64 B42 1.524(18) . ?
O64 B65 1.301(18) . ?
O65 B14 1.670(17) . ?
O65 B60 1.134(17) . ?
O66 B42 1.623(15) . ?
O66 B68 1.517(16) . ?
O67 B9 1.457(15) . ?
O67 B43 1.309(16) . ?
O68 B12 1.229(15) . ?
O68 B34 1.497(16) . ?
O69 B23 1.387(19) . ?
O69 B37 1.842(9) . ?
O70 B26 1.400(16) . ?
O70 B46 1.467(13) . ?
O71 B4 1.581(14) . ?
O71 B22 1.41(2) . ?
O72 B28 1.513(13) . ?
O72 B63 1.369(14) . ?
O73 B14 1.469(18) . ?
O73 B18 1.46(2) . ?
O74 B16 1.36(3) . ?
O74 B24 1.47(3) . ?
B3 O96 1.364(17) . ?
O75 B35 1.735(18) . ?
O75 B55 1.17238(4) . ?
O76 B11 1.426(15) . ?
O77 B50 1.34529(6) . ?
O77 B57 1.24257(2) . ?
O78 B15 1.306(15) 1_565 ?
O78 B57 1.48601(5) . ?
O79 B41 1.395(17) . ?
O79 B55 1.51667(8) . ?
O80 B37 1.495(8) . ?
O80 B65 1.69(2) . ?
O81 B58 1.170(18) . ?
O81 B67 1.478(17) . ?
O82 B47 1.536(13) . ?
O83 B13 1.451(14) . ?
O84 B6 1.226(15) . ?
O84 B27 1.602(13) . ?
O85 B51 1.399(9) . ?
O85 B65 1.23(2) . ?
O86 B36 1.24(2) . ?
B10 O99 1.383(15) . ?
O87 B15 1.509(18) . ?
O87 B66 1.402(18) . ?
O88 B50 1.40837(7) . ?
O88 B62 1.11535(4) . ?
O89 B15 1.164(17) . ?
O89 B42 1.539(16) . ?
O90 B20 1.295(13) . ?
O90 B33 1.537(15) . ?
O91 B24 1.43(2) . ?
O91 B59 1.48(2) . ?
O92 B48 1.425(17) . ?
O93 B23 1.56(2) . ?
O93 B35 1.417(19) . ?
O94 B50 1.37325(7) . ?
O94 B67 1.690(16) . ?
B19 O106 1.297(15) . ?
O95 B40 1.483(10) . ?
O95 B68 1.460(17) . ?
O96 B30 1.453(17) . ?
B22 O104 1.48(3) . ?
B25 O98 1.385(15) . ?
O98 B52 1.472(16) . ?
O100 B30 1.638(17) . ?
O100 B53 1.207(19) . ?
O101 B39 1.259(19) . ?
O101 B64 1.450(8) . ?
O102 B45 1.68493(6) . ?
O102 B60 1.304(15) . ?
O103 B37 1.475(9) . ?
O103 B38 1.356(10) . ?
B29 O105 1.299(16) . ?
O105 B68 1.281(14) . ?
O106 B32 1.434(12) . ?
O107 B51 1.341(10) . ?
O108 B40 1.44967(7) . ?
O108 B41 1.206(16) . ?
O109 B45 1.74437(8) . ?
O109 B54 1.374(15) . ?
O110 B40 1.26493(5) . ?
O110 B56 1.13406(4) . ?
O111 B37 1.45203(5) . ?
O111 B51 1.82899(8) . ?
B38 O114 1.373(9) . ?
B38 O121 1.31684(2) . ?
B45 O117 1.31197(5) . ?
B45 O121 1.95187(10) . ?
O112 B49 1.315(19) . ?
O112 B53 1.425(18) . ?
O113 B49 1.422(16) . ?
B50 B62 2.03789(12) . ?
O114 B56 1.583(10) . ?
O115 B57 1.42426(6) . ?
O115 B62 1.50461(3) . ?
O116 B57 1.47714(8) . ?
O116 B66 1.423(15) 1_565 ?
O117 B56 1.53917(5) . ?
O118 B59 1.27(2) . ?
O118 B61 1.51(2) . ?
O119 B61 1.161(19) . ?
O119 B64 1.33487(7) . ?
O120 B62 1.16776(5) . ?
O120 B64 1.44971(6) . ?
B61 O122 1.72(2) . ?

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
O3 Mg1 O25 80.5(3) . . ?
O3 Mg1 O39 91.4(3) . . ?
O3 Mg1 O90 98.0(3) . . ?
O3 Mg1 B21 69.5(3) . . ?
O25 Mg1 O39 96.2(3) . . ?
O25 Mg1 O90 178.5(4) . . ?
O25 Mg1 B21 109.1(4) . . ?
O26 Mg1 O3 88.0(3) . . ?
O26 Mg1 O25 94.9(3) . . ?
O26 Mg1 O39 168.7(3) . . ?
O26 Mg1 O90 85.5(3) . . ?
O26 Mg1 B21 143.0(4) . . ?
O29 Mg1 O3 164.6(3) . . ?
O29 Mg1 O25 84.2(3) . . ?
O29 Mg1 O26 94.8(3) . . ?
O29 Mg1 O39 88.7(3) . . ?
O29 Mg1 O90 97.2(3) . . ?
O29 Mg1 B21 114.8(4) . . ?
O39 Mg1 B21 28.5(3) . . ?
O90 Mg1 O39 83.4(3) . . ?
O90 Mg1 B21 69.9(3) . . ?
B7 O1 B34 129.7(12) . . ?
O44 Mg2 B24 65.9(5) . . ?
O45 Mg2 O44 90.0(4) . . ?
O45 Mg2 O51 86.1(4) . . ?
O45 Mg2 O74 168.6(4) . . ?
O45 Mg2 O81 90.1(4) . . ?
O45 Mg2 O88 91.2(3) . . ?
O45 Mg2 B24 146.3(6) . . ?
O51 Mg2 O44 90.2(5) . . ?
O51 Mg2 O74 82.9(5) . . ?
O51 Mg2 O81 97.7(4) . . ?
O51 Mg2 O88 173.0(4) . . ?
O51 Mg2 B24 71.6(6) . . ?
O74 Mg2 O44 92.6(4) . . ?
O74 Mg2 B24 29.6(5) . . ?
O81 Mg2 O44 172.1(4) . . ?
O81 Mg2 O74 88.9(4) . . ?
O81 Mg2 B24 117.1(5) . . ?
O88 Mg2 O44 83.4(3) . . ?
O88 Mg2 O74 100.1(4) . . ?
O88 Mg2 O81 88.7(3) . . ?
O88 Mg2 B24 108.0(5) . . ?
B9 O3 Mg1 114.8(7) . . ?
B17 O3 Mg1 125.6(7) . . ?
B17 O3 B9 112.0(9) . . ?
O23 Mg3 O48 168.1(4) . 1_545 ?
O23 Mg3 O59 90.5(4) . . ?
O23 Mg3 O96 84.8(3) . . ?
O48 Mg3 O59 78.6(4) 1_545 . ?
O61 Mg3 O23 80.8(3) . . ?
O61 Mg3 O48 94.7(3) . 1_545 ?
O61 Mg3 O59 91.2(4) . . ?
O61 Mg3 O96 165.5(3) . . ?
O72 Mg3 O23 104.9(3) . . ?
O72 Mg3 O48 86.0(3) . 1_545 ?
O72 Mg3 O59 164.5(4) . . ?
O72 Mg3 O61 90.2(3) . . ?
O72 Mg3 O96 91.7(3) . . ?
O96 Mg3 O48 99.8(3) . 1_545 ?
O96 Mg3 O59 90.8(4) . . ?
B12 O6 B4 127.7(9) . . ?
B13 O123 B28 114.5(8) . . ?
B5 O7 B9 136.6(9) . . ?
B8 O8 B47 123.1(9) . . ?
B16 O9 B67 138.3(15) . . ?
B36 O10 B16 128.8(14) . . ?
B3 O11 B28 132.0(9) . . ?
O62 Mg4 O66 90.7(3) . . ?
O62 Mg4 O87 99.6(4) . . ?
O62 Mg4 O93 90.1(3) . . ?
O62 Mg4 B37 135.17(17) . . ?
O62 Mg4 O114 72.5(3) . . ?
O66 Mg4 O87 83.7(4) . . ?
O66 Mg4 O93 165.4(4) . . ?
O66 Mg4 B37 117.1(3) . . ?
O66 Mg4 O114 95.2(4) . . ?
O80 Mg4 O62 156.7(4) . . ?
O80 Mg4 O66 93.2(4) . . ?
O80 Mg4 O87 103.7(5) . . ?
O80 Mg4 O93 91.8(4) . . ?
O80 Mg4 B37 27.2(3) . . ?
O80 Mg4 O114 84.3(4) . . ?
O87 Mg4 O93 81.7(4) . . ?
O87 Mg4 B37 116.8(4) . . ?
O87 Mg4 O114 172.0(5) . . ?
O93 Mg4 B37 71.5(3) . . ?
O93 Mg4 O114 99.0(4) . . ?
O114 Mg4 B37 70.7(3) . . ?
B10 O14 B3 118.1(11) . . ?
B14 O15 B58 135.6(13) . . ?
B25 O16 B19 133.2(10) . . ?
B52 O17 B44 129.7(11) . 1_565 ?
B21 O18 B20 121.5(10) . . ?
B1 O19 B34 111.9(10) . . ?
B35 O20 B66 121.2(13) . . ?
B48 O21 B35 120.7(13) . . ?
B11 O22 B7 130.8(12) . . ?
B6 O23 Mg3 120.8(7) . . ?
B22 O23 Mg3 119.8(10) . . ?
B22 O23 B6 119.4(12) . . ?
B6 O24 B4 127.8(10) . . ?
B5 O25 Mg1 127.5(6) . . ?
B5 O25 B12 116.6(8) . . ?
B12 O25 Mg1 115.9(6) . . ?
B8 O26 Mg1 110.2(6) . . ?
B46 O26 Mg1 126.8(7) . . ?
B46 O26 B8 119.6(8) . . ?
B30 O27 B10 117.7(10) . . ?
B49 O28 B19 126.2(12) . 1_545 ?
B34 O29 Mg1 124.0(8) . . ?
B34 O29 B47 108.5(10) . . ?
B47 O29 Mg1 124.3(7) . . ?
B13 O30 B63 127.9(9) . . ?
B18 O32 B39 116.9(11) . . ?
B5 O33 B4 126.3(9) . . ?
B17 O34 B43 115.3(9) . . ?
B11 O35 B21 111.4(9) . . ?
B31 O37 B27 122.5(8) . . ?
B46 O38 B9 114.8(8) . . ?
B7 O39 Mg1 118.2(7) . . ?
B21 O39 Mg1 101.9(7) . . ?
B21 O39 B7 131.8(9) . . ?
B24 O40 B54 124.7(13) . . ?
B20 O41 B52 116.9(9) . . ?
B2 O42 B58 121.4(12) . . ?
B1 O43 B47 123.0(11) . . ?
B59 O44 Mg2 120.2(13) . . ?
B59 O44 B64 112.1(13) . . ?
B64 O44 Mg2 99.4(5) . . ?
B14 O45 Mg2 108.4(8) . . ?
B39 O45 Mg2 123.3(10) . . ?
B39 O45 B14 124.8(12) . . ?
B2 O46 B67 105.1(10) . . ?
B29 O47 B42 122.1(11) . . ?
B25 O48 Mg3 125.3(8) . 1_565 ?
B25 O48 B44 113.5(9) . 1_565 ?
B44 O48 Mg3 120.6(7) 1_565 1_565 ?
B26 O49 B8 124.0(9) . . ?
B22 O50 B30 140.6(13) . . ?
B54 O51 Mg2 114.3(7) . . ?
B54 O51 B60 124.0(10) . . ?
B60 O51 Mg2 117.5(7) . . ?
B63 O52 B27 131.4(10) . . ?
O19 B1 O63 113.3(10) . . ?
O43 B1 O19 125.7(12) . . ?
O43 B1 O63 120.9(11) . . ?
B48 O53 B23 125.0(13) . . ?
B17 O54 B21 120.1(8) . . ?
B33 O55 B52 129.3(11) . . ?
B33 O56 B8 124.9(8) . . ?
B36 O57 B24 118.1(13) . . ?
O42 B2 O46 121.8(12) . . ?
O42 B2 O97 130.5(15) . . ?
O97 B2 O46 102.5(11) . . ?
B31 O58 B32 117.1(8) . 1_545 ?
B19 O59 Mg3 111.7(7) 1_545 . ?
B19 O59 B53 127.8(10) 1_545 . ?
B53 O59 Mg3 119.6(8) . . ?
B44 O60 B28 132.0(8) . . ?
B27 O61 Mg3 117.0(6) . . ?
B32 O61 Mg3 125.2(6) 1_545 . ?
B32 O61 B27 112.5(7) 1_545 . ?
B40 O62 Mg4 121.87(14) . . ?
B55 O62 Mg4 125.96(14) . . ?
B55 O62 B40 111.609(5) . . ?
B65 O64 B42 126.3(12) . . ?
B60 O65 B14 140.5(12) . . ?
B42 O66 Mg4 117.2(6) . . ?
B68 O66 Mg4 126.1(8) . . ?
B68 O66 B42 109.5(8) . . ?
B43 O67 B9 123.1(10) . . ?
B12 O68 B34 133.8(10) . . ?
B23 O69 B37 113.9(9) . . ?
B26 O70 B46 122.8(9) . . ?
B22 O71 B4 118.0(12) . . ?
B28 O72 Mg3 111.8(5) . . ?
B63 O72 Mg3 114.5(7) . . ?
B63 O72 B28 130.3(8) . . ?
B18 O73 B14 130.6(12) . . ?
B16 O74 Mg2 121.9(12) . . ?
B16 O74 B24 135.9(15) . . ?
B24 O74 Mg2 102.0(10) . . ?
O11 B3 O14 115.8(11) . . ?
O11 B3 O96 120.9(11) . . ?
O96 B3 O14 122.0(12) . . ?
B55 O75 B35 123.3(5) . . ?
B57 O77 B50 136.187(2) . . ?
B15 O78 B57 114.6(7) 1_565 . ?
O6 B4 O33 104.5(8) . . ?
O6 B4 O71 108.4(9) . . ?
O24 B4 O6 117.8(10) . . ?
O24 B4 O33 115.8(10) . . ?
O24 B4 O71 111.2(9) . . ?
O33 B4 O71 96.8(8) . . ?
B41 O79 B55 123.4(7) . . ?
B37 O80 Mg4 118.4(6) . . ?
B37 O80 B65 116.0(8) . . ?
B65 O80 Mg4 125.0(7) . . ?
O7 B5 O25 112.0(8) . . ?
O33 B5 O7 123.4(9) . . ?
O33 B5 O25 123.6(9) . . ?
B58 O81 Mg2 122.9(9) . . ?
B58 O81 B67 122.9(11) . . ?
B67 O81 Mg2 112.4(8) . . ?
B6 O84 B27 138.9(9) . . ?
O24 B6 O23 117.5(10) . . ?
O84 B6 O23 116.1(10) . . ?
O84 B6 O24 125.9(12) . . ?
O1 B7 O22 128.9(15) . . ?
O1 B7 O39 126.5(13) . . ?
O22 B7 O39 101.4(10) . . ?
B65 O85 B51 151.6(12) . . ?
O8 B8 O26 116.7(9) . . ?
O8 B8 O49 114.5(10) . . ?
O8 B8 O56 116.2(10) . . ?
O26 B8 O56 101.4(7) . . ?
O49 B8 O26 111.2(8) . . ?
O49 B8 O56 94.0(7) . . ?
O3 B9 O38 109.9(9) . . ?
O7 B9 O3 111.8(10) . . ?
O7 B9 O38 110.5(9) . . ?
O7 B9 O67 104.0(9) . . ?
O67 B9 O3 115.1(9) . . ?
O67 B9 O38 105.2(9) . . ?
O14 B10 O27 121.6(11) . . ?
O14 B10 O99 114.4(12) . . ?
O27 B10 O99 123.6(12) . . ?
O22 B11 O76 123.6(12) . . ?
O35 B11 O22 123.4(12) . . ?
O35 B11 O76 113.0(11) . . ?
O6 B12 O25 112.3(10) . . ?
O68 B12 O6 127.8(12) . . ?
O68 B12 O25 118.6(10) . . ?
O123 B13 O83 117.2(9) . . ?
O30 B13 O123 121.4(10) . . ?
O30 B13 O83 119.4(9) . . ?
O15 B14 O45 117.8(13) . . ?
O15 B14 O65 112.4(13) . . ?
O15 B14 O73 116.2(14) . . ?
O45 B14 O65 102.3(11) . . ?
O73 B14 O45 109.3(13) . . ?
O73 B14 O65 95.8(9) . . ?
B15 O87 Mg4 120.7(8) . . ?
B66 O87 Mg4 120.3(8) . . ?
B66 O87 B15 118.3(10) . . ?
B50 O88 Mg2 115.96(13) . . ?
B62 O88 Mg2 135.68(13) . . ?
B62 O88 B50 107.132(3) . . ?
B15 O89 B42 137.0(11) . . ?
B20 O90 Mg1 123.3(7) . . ?
B20 O90 B33 116.6(8) . . ?
B33 O90 Mg1 117.9(6) . . ?
B24 O91 B59 126.4(13) . . ?
O78 B15 O87 114.8(12) 1_545 . ?
O89 B15 O78 115.9(13) . 1_545 ?
O89 B15 O87 124.2(13) . . ?
O9 B16 O10 119.1(17) . . ?
O9 B16 O74 120.6(18) . . ?
O74 B16 O10 102.2(18) . . ?
B23 O93 Mg4 120.5(8) . . ?
B35 O93 Mg4 117.1(9) . . ?
B35 O93 B23 111.5(11) . . ?
B50 O94 B67 135.3(5) . . ?
O3 B17 O54 119.4(10) . . ?
O34 B17 O3 130.8(9) . . ?
O34 B17 O54 109.8(9) . . ?
O5 B18 O32 115.3(15) . . ?
O5 B18 O73 134.3(15) . . ?
O73 B18 O32 110.3(11) . . ?
O28 B19 O16 104.4(10) 1_565 . ?
O59 B19 O16 106.9(10) 1_565 . ?
O59 B19 O28 107.4(10) 1_565 1_565 ?
O106 B19 O16 99.3(9) . . ?
O106 B19 O28 111.9(11) . 1_565 ?
O106 B19 O59 124.7(11) . 1_565 ?
O41 B20 O18 114.3(9) . . ?
O90 B20 O18 118.4(9) . . ?
O90 B20 O41 124.9(10) . . ?
B68 O95 B40 113.1(8) . . ?
O18 B21 Mg1 96.3(8) . . ?
O18 B21 O35 104.6(9) . . ?
O18 B21 O39 125.9(12) . . ?
O18 B21 O54 111.7(10) . . ?
O35 B21 Mg1 153.1(7) . . ?
O39 B21 Mg1 49.6(5) . . ?
O39 B21 O35 103.7(9) . . ?
O39 B21 O54 111.9(9) . . ?
O54 B21 Mg1 95.1(6) . . ?
O54 B21 O35 92.7(8) . . ?
B3 O96 Mg3 123.1(8) . . ?
B3 O96 B30 114.8(10) . . ?
B30 O96 Mg3 117.0(7) . . ?
O23 B22 O104 101.7(16) . . ?
O50 B22 O23 114.7(17) . . ?
O50 B22 O71 121.2(18) . . ?
O50 B22 O104 82.7(14) . . ?
O71 B22 O23 116.4(17) . . ?
O71 B22 O104 112.7(18) . . ?
O53 B23 O69 122.6(15) . . ?
O53 B23 O93 113.7(13) . . ?
O69 B23 O93 120.1(12) . . ?
O40 B24 Mg2 93.7(10) . . ?
O40 B24 O57 100.6(15) . . ?
O40 B24 O74 113.9(14) . . ?
O57 B24 Mg2 156.5(14) . . ?
O74 B24 Mg2 48.4(7) . . ?
O74 B24 O57 108.3(15) . . ?
O91 B24 Mg2 94.3(11) . . ?
O91 B24 O40 113.6(18) . . ?
O91 B24 O57 96.8(12) . . ?
O91 B24 O74 119.9(19) . . ?
O48 B25 O16 117.5(10) . . ?
O48 B25 O98 119.1(12) . . ?
O98 B25 O16 122.7(11) . . ?
O12 B26 O49 119.1(11) . . ?
O12 B26 O70 123.9(12) . . ?
O70 B26 O49 113.6(10) . . ?
B25 O98 B52 126.4(10) . . ?
B53 O100 B30 130.5(13) . . ?
O37 B27 O52 116.3(9) . . ?
O37 B27 O61 117.0(9) . . ?
O37 B27 O84 108.1(8) . . ?
O52 B27 O61 109.1(8) . . ?
O52 B27 O84 101.5(8) . . ?
O61 B27 O84 102.7(7) . . ?
O123 B28 O60 112.4(8) . . ?
O123 B28 O72 109.4(7) . . ?
O11 B28 O123 104.1(8) . . ?
O11 B28 O60 110.2(8) . . ?
O11 B28 O72 112.1(8) . . ?
O72 B28 O60 108.7(8) . . ?
B39 O101 B64 136.6(11) . . ?
B60 O102 B45 116.9(8) . . ?
B38 O103 B37 139.0(7) . . ?
O47 B29 O36 124.1(12) . . ?
O105 B29 O36 115.5(12) . . ?
O105 B29 O47 120.4(11) . . ?
O27 B30 O50 119.2(11) . . ?
O27 B30 O96 115.4(11) . . ?
O27 B30 O100 98.9(9) . . ?
O50 B30 O96 114.5(10) . . ?
O50 B30 O100 101.7(11) . . ?
O96 B30 O100 102.8(10) . . ?
O37 B31 O31 130.6(10) . . ?
O37 B31 O58 123.0(9) . . ?
O58 B31 O31 106.3(9) . . ?
B68 O105 B29 127.5(11) . . ?
B19 O106 B32 128.9(9) . . ?
O58 B32 O61 122.5(8) 1_565 1_565 ?
O58 B32 O106 118.1(9) 1_565 . ?
O61 B32 O106 119.2(8) 1_565 . ?
O55 B33 O56 110.6(11) . . ?
O55 B33 O90 115.5(10) . . ?
O56 B33 O90 116.6(10) . . ?
B41 O108 B40 126.6(9) . . ?
O19 B34 O1 101.9(8) . . ?
O19 B34 O68 109.8(9) . . ?
O29 B34 O1 105.7(8) . . ?
O29 B34 O19 126.3(11) . . ?
O29 B34 O68 109.3(10) . . ?
O68 B34 O1 100.4(9) . . ?
B54 O109 B45 124.0(6) . . ?
O20 B35 O21 114.3(12) . . ?
O20 B35 O75 101.9(12) . . ?
O20 B35 O93 117.6(12) . . ?
O21 B35 O75 102.7(10) . . ?
O93 B35 O21 112.9(13) . . ?
O93 B35 O75 105.1(10) . . ?
O10 B36 O57 114.2(16) . . ?
O86 B36 O10 124.8(18) . . ?
O86 B36 O57 119.7(17) . . ?
B56 O110 B40 131.359(1) . . ?
B37 O111 B51 129.855(2) . . ?
O69 B37 Mg4 91.2(3) . . ?
O80 B37 Mg4 34.3(4) . . ?
O80 B37 O69 96.4(5) . . ?
O103 B37 Mg4 89.5(4) . . ?
O103 B37 O69 132.3(4) . . ?
O103 B37 O80 109.9(6) . . ?
O111 B37 Mg4 149.07(9) . . ?
O111 B37 O69 85.5(3) . . ?
O111 B37 O80 115.5(4) . . ?
O111 B37 O103 115.2(4) . . ?
O103 B38 O114 110.9(5) . . ?
O121 B38 O103 86.8(4) . . ?
O121 B38 O114 153.3(4) . . ?
O45 B39 O32 119.8(13) . . ?
O101 B39 O32 116.2(14) . . ?
O101 B39 O45 122.5(14) . . ?
O95 B40 O62 111.2(3) . . ?
O108 B40 O62 117.803(4) . . ?
O108 B40 O95 101.6(4) . . ?
O110 B40 O62 105.806(3) . . ?
O110 B40 O95 121.4(3) . . ?
O110 B40 O108 99.106(2) . . ?
O79 B41 O4 105.7(11) . . ?
O108 B41 O4 126.8(14) . . ?
O108 B41 O79 124.6(15) . . ?
O47 B42 O64 114.5(12) . . ?
O47 B42 O66 114.2(10) . . ?
O47 B42 O89 108.5(10) . . ?
O64 B42 O66 110.3(9) . . ?
O64 B42 O89 105.9(9) . . ?
O89 B42 O66 102.5(10) . . ?
O2 B43 O34 111.9(11) . . ?
O2 B43 O67 129.9(12) . . ?
O67 B43 O34 117.6(12) . . ?
O17 B44 O48 120.1(10) 1_545 1_545 ?
O17 B44 O60 117.0(10) 1_545 . ?
O48 B44 O60 121.0(9) 1_545 . ?
O102 B45 O109 109.342(4) . . ?
O102 B45 O121 77.922(4) . . ?
O109 B45 O121 107.320(4) . . ?
O117 B45 O102 137.100(3) . . ?
O117 B45 O109 102.119(4) . . ?
O117 B45 O121 119.658(4) . . ?
O26 B46 O38 131.1(10) . . ?
O26 B46 O70 124.6(10) . . ?
O38 B46 O70 103.3(8) . . ?
O29 B47 O8 95.9(8) . . ?
O29 B47 O82 110.1(9) . . ?
O43 B47 O8 114.8(10) . . ?
O43 B47 O29 121.7(10) . . ?
O43 B47 O82 106.2(10) . . ?
O82 B47 O8 107.3(8) . . ?
O21 B48 O53 122.5(14) . . ?
O21 B48 O92 120.5(12) . . ?
O53 B48 O92 116.6(12) . . ?
B49 O112 B53 127.2(12) . . ?
O28 B49 O112 119.6(13) . . ?
O28 B49 O113 121.9(15) . . ?
O112 B49 O113 114.8(12) . . ?
O77 B50 O88 121.712(2) . . ?
O77 B50 O94 113.696(2) . . ?
O77 B50 B62 90.842(1) . . ?
O88 B50 B62 31.535(2) . . ?
O94 B50 O88 124.561(3) . . ?
O94 B50 B62 154.022(2) . . ?
B38 O114 Mg4 126.9(6) . . ?
B38 O114 B56 119.1(6) . . ?
B56 O114 Mg4 113.8(5) . . ?
B57 O115 B62 121.751(1) . . ?
B66 O116 B57 117.0(6) 1_565 . ?
O85 B51 O111 93.2(4) . . ?
O107 B51 O85 135.7(6) . . ?
O107 B51 O111 130.5(4) . . ?
O17 B52 O41 105.6(10) . . ?
O17 B52 O55 129.8(13) . . ?
O17 B52 O98 105.2(10) . . ?
O55 B52 O41 113.1(10) . . ?
O55 B52 O98 100.6(11) . . ?
O98 B52 O41 97.2(10) . . ?
O100 B53 O59 124.6(13) . . ?
O100 B53 O112 125.3(15) . . ?
O112 B53 O59 108.0(12) . . ?
O51 B54 O40 110.9(12) . . ?
O109 B54 O40 115.1(11) . . ?
O109 B54 O51 116.3(9) . . ?
O75 B55 O62 124.907(3) . . ?
O75 B55 O79 119.489(4) . . ?
O79 B55 O62 115.256(4) . . ?
B45 O117 B56 135.384(2) . . ?
O110 B56 O114 129.3(3) . . ?
O110 B56 O117 126.293(1) . . ?
O117 B56 O114 100.3(3) . . ?
O77 B57 O78 138.581(2) . . ?
O77 B57 O115 100.442(3) . . ?
O77 B57 O116 104.980(4) . . ?
O115 B57 O78 78.513(4) . . ?
O115 B57 O116 106.382(2) . . ?
O116 B57 O78 115.112(4) . . ?
O15 B58 O42 115.1(12) . . ?
O81 B58 O15 123.3(13) . . ?
O81 B58 O42 120.2(13) . . ?
B59 O118 B61 103.3(14) . . ?
O44 B59 O91 117.0(16) . . ?
O44 B59 O118 133.6(18) . . ?
O118 B59 O91 106.4(14) . . ?
O65 B60 O51 117.9(13) . . ?
O65 B60 O102 124.0(14) . . ?
O102 B60 O51 117.6(12) . . ?
B61 O119 B64 138.7(10) . . ?
B62 O120 B64 150.651(2) . . ?
O118 B61 O122 94.6(13) . . ?
O119 B61 O118 121.5(15) . . ?
O119 B61 O122 125.9(16) . . ?
O88 B62 B50 41.333(2) . . ?
O88 B62 O115 128.404(3) . . ?
O88 B62 O120 110.585(3) . . ?
O115 B62 B50 89.346(1) . . ?
O120 B62 B50 149.968(1) . . ?
O120 B62 O115 112.096(2) . . ?
O52 B63 O30 117.1(10) . . ?
O52 B63 O72 136.8(11) . . ?
O72 B63 O30 105.8(9) . . ?
O101 B64 O44 98.7(5) . . ?
O101 B64 O120 111.6(4) . . ?
O119 B64 O44 92.7(3) . . ?
O119 B64 O101 125.1(4) . . ?
O119 B64 O120 113.922(4) . . ?
O120 B64 O44 110.5(4) . . ?
B38 O121 B45 87.331(3) . . ?
O64 B65 O80 111.0(15) . . ?
O85 B65 O64 124.4(16) . . ?
O85 B65 O80 113.9(11) . . ?
O20 B66 O87 122.4(12) . . ?
O20 B66 O116 116.7(12) . 1_545 ?
O87 B66 O116 120.5(12) . 1_545 ?
O9 B67 O46 109.7(11) . . ?
O9 B67 O94 95.3(10) . . ?
O46 B67 O94 120.5(9) . . ?
O81 B67 O9 114.5(10) . . ?
O81 B67 O46 111.8(12) . . ?
O81 B67 O94 104.2(10) . . ?
O95 B68 O66 124.3(9) . . ?
O105 B68 O66 120.1(11) . . ?
O105 B68 O95 115.6(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.001 -0.988 -0.353 4446.5 1404.7 ?
2 0.229 0.490 0.917 0.0 0.0 ?
3 0.229 0.510 0.417 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.84
_smtbx_masks_void_truncation_radius 1.42
_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 2.193
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2341174'
loop_
_audit_author_name
_audit_author_address
'Sergey s.n.volkov'
;Kola Science Centre, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_4                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We tried to measure many crystals 4, all of them,
despite the presence of faces and size>0.1 mm, showed very weak 
scattering. We selected the most perfect crystal to measurement 
and crystal structure refinement. The experiment was carried out 
with a resolution of sin(theta)/lambda=0.71, and the crystal was of a 
standard size ca. 0.1 mm. We did not observe
reflections with theta >19 degrees. This is probably due to
the low scattering ability of the substance (mu = 0.16 mm-1).
Thus, during the data reduction, we did not measure intensities
in the empty region with theta more than 19 degrees. Nevertheless,
we were able to measure 56873 reflections and reliably
refine the crystal structure.
;
_vrf_PLAT088_4                   
;
PROBLEM: Poor Data/Parameter Ratio  
RESPONSE: We tried to measure many crystals 4, all of them,
despite the presence of faces and size more than 0.1 mm,
showed very weak scattering. We selected the most perfect
crystal to measurement and crystal structure refinement.
The experiment was carried out with a resolution of sin(theta)/lambda=0.71,
and the crystal was of a standard size ca. 0.1 mm. We did not observe
reflections with theta more than 19 degrees. This is probably due to
the low scattering ability of the substance (mu = 0.16 mm-1).
Thus, during the data reduction, we did not measure intensities
in the empty region with theta >19 degrees. 
The crystal exhibits large cell parameters (V>7000 angstrem^3), 
low symmetry and more than 90 independent atoms, all 
of which were successfully refined in the anisotropic approximation.
Also, the crystal structure exhibits a superstructural ordering
of blocks A, B and B', which has resulted in the presence of a
large number of very weak superstructural reflections 
that are difficult to measure. 
This results in problems with Poor Data / Parameter Ratio.
;
# end Validation Reply Form

_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5-alpha
(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         'B17 Mg O30, [C9H41N4.5O1.5]'
_chemical_formula_sum            'C9 H41 B17 Mg N4.50 O31.50'
_chemical_formula_weight         924.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C9H41B17MgN4.5O31.5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      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                   19.6909(10)
_cell_length_b                   15.9750(8)
_cell_length_c                   22.8241(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.418(4)
_cell_angle_gamma                90
_cell_volume                     7179.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10909
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      18.8170
_cell_measurement_theta_min      2.1860
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3804
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -22 9 0.0070
-1 22 -9 0.0618
0 -8 30 0.0417
-20 -14 10 0.0344
-21 -6 -19 0.0338
3 10 -29 0.0316
21 14 -7 0.0342
-8 19 14 0.0760
-24 3 17 0.0470
-9 5 30 0.0481
0 -1 2 0.0300
-26 0 -12 0.0407
0 17 -21 0.0433
1 -20 -14 0.0085

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
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
0.6452 -21.5881 9.1329 -0.1803 -0.7467 0.6403
-0.5566 21.5888 -9.1380 0.1798 0.7447 -0.6427
0.4359 -8.2639 29.9199 0.6586 -0.6252 0.4187
-19.7190 -14.2322 10.1154 0.0717 -0.0718 0.9948
-20.7230 -6.4908 -19.1178 -0.5763 0.5432 0.6106
2.9950 9.8962 -28.7143 -0.6061 0.5761 -0.5484
20.9405 14.0135 -6.8759 0.0086 -0.0042 -1.0000
-7.5763 19.3330 14.0475 0.8011 0.5511 -0.2337
-23.6345 2.6173 16.6716 0.6027 0.4176 0.6800
-9.0188 4.9643 29.6655 0.9512 -0.0230 0.3076
-0.0034 -1.0021 2.0029 0.0353 -0.0539 0.0413
-25.6170 0.3814 -12.1894 -0.2297 0.7662 0.6002
0.1350 17.3359 -20.5384 -0.2217 0.7517 -0.6211
1.0780 -20.3354 -13.7771 -0.7885 -0.4307 0.4390

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56873
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        18.860
_diffrn_reflns_theta_max         18.860
_diffrn_reflns_theta_min         1.784
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.2739
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  34.00   0.50   59.00    --   11.38-110.00 107.00   54
  2  ω    -50.00 -25.00   0.50   59.00    --  -11.70 110.00-157.00   50
  3  ω    -60.00  25.00   0.50   59.00    --   11.38 -57.00  60.00  170
  4  ω    -52.00  15.00   0.50   59.00    --   11.38 -57.00 -60.00  134
  5  ω    -59.00  24.00   0.50   59.00    --   11.38 -57.00 120.00  166
  6  ω    -58.00  24.00   0.50   59.00    --   11.38 -57.00  30.00  164
  7  ω      6.00  71.00   0.50   59.00    --   11.38  38.00-120.00  130
  8  ω    -24.00  12.00   0.50   59.00    --  -11.70 -99.00  90.00   72
  9  ω     -5.00  20.00   0.50   59.00    --  -11.70 -99.00-180.00   50
 10  ω    -24.00  16.00   0.50   59.00    --  -11.70 -99.00 -60.00   80
 11  ω    -24.00  11.00   0.50   59.00    --  -11.70 -99.00 -90.00   70
 12  ω    -24.00  18.00   0.50   59.00    --  -11.70 -99.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038538000
_diffrn_orient_matrix_UB_12      0.0198960000
_diffrn_orient_matrix_UB_13      0.0275645000
_diffrn_orient_matrix_UB_21      -0.0234519000
_diffrn_orient_matrix_UB_22      0.0285251000
_diffrn_orient_matrix_UB_23      -0.0126771000
_diffrn_orient_matrix_UB_31      -0.0270579000
_diffrn_orient_matrix_UB_32      -0.0276056000
_diffrn_orient_matrix_UB_33      0.0067621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4651
_reflns_number_total             5346
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0995
_refine_ls_restrained_S_all      1.202
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(B7) = Uanis(B8)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Mg1 Mg 0.88085(13) 0.76090(15) 0.38385(10) 0.0441(9) Uani 1 1 d . . . . .
Mg2 Mg 0.38883(13) 0.73677(15) 0.36190(11) 0.0434(9) Uani 1 1 d . . . . .
O1 O 0.4979(3) 0.9243(4) 0.2599(2) 0.0621(17) Uani 1 1 d . . . . .
O2 O 0.3377(3) 0.7714(4) 0.5459(3) 0.0644(18) Uani 1 1 d . . . . .
O3 O 0.3781(2) 0.7846(3) 0.44827(19) 0.0358(14) Uani 1 1 d . . . . .
O4 O 0.4260(3) 0.8505(3) 0.3313(2) 0.0462(15) Uani 1 1 d . . . . .
O5 O 0.3750(2) 0.6114(3) 0.3920(2) 0.0400(14) Uani 1 1 d . . . . .
O6 O 0.8924(3) 0.6374(3) 0.3574(2) 0.0492(16) Uani 1 1 d . . . . .
O7 O 0.4311(3) 0.8131(4) 0.2304(2) 0.0562(16) Uani 1 1 d . . . . .
O8 O 0.3746(2) 0.6976(3) 0.2763(2) 0.0406(14) Uani 1 1 d . . . . .
O9 O 0.0867(3) 0.8350(4) 0.3171(3) 0.0701(18) Uani 1 1 d . . . . .
O10 O 0.8534(3) 0.8825(3) 0.4114(2) 0.0439(15) Uani 1 1 d . . . . .
O11 O 0.3992(3) 0.9297(3) 0.4167(3) 0.0598(17) Uani 1 1 d . . . . .
O12 O 0.4932(3) 0.7054(3) 0.3717(2) 0.0406(14) Uani 1 1 d . . . . .
O13 O 0.2629(3) 0.6472(3) 0.2953(2) 0.0489(16) Uani 1 1 d . . . . .
O14 O 0.9092(4) 0.3926(4) 0.3106(3) 0.087(2) Uani 1 1 d . . . . .
O15 O 0.3906(3) 0.5136(3) 0.4734(2) 0.0458(15) Uani 1 1 d . . . . .
O16 O 0.8906(3) 0.4893(4) 0.3836(4) 0.0756(19) Uani 1 1 d . . . . .
O17 O 0.8768(3) 0.8051(3) 0.2982(2) 0.0517(16) Uani 1 1 d . . . . .
O18 O 0.3571(3) 0.5520(3) 0.2979(2) 0.0455(15) Uani 1 1 d . . . . .
O19 O 0.2814(3) 0.7631(3) 0.3566(2) 0.0458(15) Uani 1 1 d . . . . .
O20 O 0.9219(3) 0.5865(4) 0.4578(3) 0.0671(18) Uani 1 1 d . . . . .
O21 O 0.8456(3) 0.7885(4) 0.1967(3) 0.0721(19) Uani 1 1 d . . . . .
O22 O 0.3751(3) 0.7156(4) 0.1716(3) 0.0625(18) Uani 1 1 d . . . . .
O23 O 0.2877(3) 0.8765(4) 0.4246(3) 0.0617(18) Uani 1 1 d . . . . .
O24 O 0.7765(3) 0.7286(3) 0.3948(2) 0.0528(16) Uani 1 1 d . . . . .
O25 O 0.3543(3) 0.9056(3) 0.5094(2) 0.0491(16) Uani 1 1 d . . . . .
O26 O 0.8810(3) 0.9526(4) 0.3229(3) 0.0587(17) Uani 1 1 d . . . . .
O27 O 0.1857(3) 0.8480(4) 0.3792(3) 0.0719(19) Uani 1 1 d . . . . .
O28 O 0.4709(3) 0.6196(3) 0.4558(2) 0.0447(15) Uani 1 1 d . . . . .
O29 O 0.1043(3) 0.7450(4) 0.4020(3) 0.0725(19) Uani 1 1 d . . . . .
O30 O 0.8945(3) 0.9193(3) 0.2271(2) 0.0587(17) Uani 1 1 d . . . . .
O31 O 0.3302(3) 0.6068(4) 0.1091(3) 0.0685(19) Uani 1 1 d . . . . .
O32 O 0.8746(3) 0.5304(4) 0.2840(3) 0.0652(18) Uani 1 1 d . . . . .
O33 O 0.8524(4) 0.8963(4) 0.1292(3) 0.085(2) Uani 1 1 d . . . . .
O34 O 0.8455(3) 0.8480(4) 0.5132(2) 0.0564(17) Uani 1 1 d . . . . .
O35 O 0.3732(3) 0.4629(3) 0.3763(2) 0.0590(17) Uani 1 1 d . . . . .
O36 O 0.3763(4) 0.3676(4) 0.4553(2) 0.0714(19) Uani 1 1 d . . . . .
O37 O 0.5273(3) 0.7871(4) 0.2908(3) 0.0645(18) Uani 1 1 d . . . . .
O38 O 0.6100(3) 0.7140(5) 0.3410(3) 0.079(2) Uani 1 1 d . . . . .
O39 O 0.3618(3) 0.6517(4) 0.4932(2) 0.0523(16) Uani 1 1 d . . . . .
O40 O 0.7474(3) 0.8482(4) 0.4519(2) 0.0541(16) Uani 1 1 d . . . . .
O41 O 0.7960(3) 0.9708(4) 0.4855(2) 0.0535(16) Uani 1 1 d . . . . .
O42 O 0.9150(4) 0.7724(5) 0.5732(2) 0.079(2) Uani 1 1 d . . . . .
O43 O 0.9061(3) 0.7345(4) 0.4694(2) 0.0586(17) Uani 1 1 d . . . . .
O44 O 0.9912(3) 0.7840(3) 0.3733(2) 0.0474(15) Uani 1 1 d . . . . .
O45 O 0.6641(3) 0.7539(4) 0.4295(3) 0.0650(18) Uani 1 1 d . . . . .
O46 O 0.9740(3) 0.6482(4) 0.5388(3) 0.0712(19) Uani 1 1 d . . . . .
O47 O 0.9860(3) 0.7036(4) 0.6384(3) 0.0745(19) Uani 1 1 d . . . . .
O48 O 0.8627(4) 0.6711(4) 0.2570(2) 0.080(2) Uani 1 1 d . . . . .
O49 O 1.0157(3) 0.6794(4) 0.4466(2) 0.0611(17) Uani 1 1 d . . . . .
O50 O 0.7802(3) 0.6136(4) 0.3228(3) 0.0662(18) Uani 1 1 d . . . . .
O51 O 0.9819(3) 0.8823(4) 0.2961(3) 0.0639(18) Uani 1 1 d . . . . .
O52 O 0.6892(3) 0.6215(3) 0.3894(3) 0.0580(17) Uani 1 1 d . . . . .
O53 O 0.3164(3) 0.6002(3) 0.2087(2) 0.0514(16) Uani 1 1 d . . . . .
O54 O 0.4579(4) 0.9926(4) 0.3434(3) 0.087(2) Uani 1 1 d . . . . .
O55 O 0.5187(5) 1.0675(5) 0.2756(4) 0.114(3) Uani 1 1 d . . . . .
O56 O 0.8028(4) 1.1187(4) 0.4749(3) 0.077(2) Uani 1 1 d . . . . .
O57 O 0.5819(3) 0.6463(3) 0.4318(2) 0.0570(17) Uani 1 1 d . . . . .
O58 O 0.8419(3) 1.0308(4) 0.4000(3) 0.0628(18) Uani 1 1 d . . . . .
O59 O 0.8038(3) 0.5892(4) 0.4254(3) 0.0713(19) Uani 1 1 d . . . . .
O60 O 0.1725(3) 0.7305(4) 0.3158(3) 0.0650(18) Uani 1 1 d . . . . .
B1 B 0.2527(5) 0.8297(7) 0.3861(4) 0.045(3) Uani 1 1 d . . . . .
B2 B 0.9085(5) 0.8906(6) 0.2869(4) 0.043(3) Uani 1 1 d . . . . .
B3 B 0.8894(6) 0.4729(6) 0.3297(7) 0.062(3) Uani 1 1 d . . . . .
B4 B 0.8847(7) 0.7851(9) 0.5176(5) 0.070(4) Uani 1 1 d . . . . .
B5 B 0.7297(6) 0.7753(6) 0.4291(5) 0.061(3) Uani 1 1 d . . . . .
B6 B 0.9540(5) 0.6622(7) 0.4778(4) 0.050(3) Uani 1 1 d . . . . .
B7 B 0.4276(6) 0.9255(7) 0.3632(5) 0.056(2) Uani 1 1 d . . . . .
B8 B 0.4902(6) 0.9933(7) 0.2916(5) 0.056(2) Uani 1 1 d . . . . .
B9 B 0.3591(5) 0.7322(8) 0.4930(5) 0.053(3) Uani 1 1 d . . . . .
B10 B 0.3415(6) 0.8561(8) 0.5536(6) 0.068(4) Uani 1 1 d . . . . .
B11 B 1.0370(6) 0.7350(6) 0.4064(5) 0.053(3) Uani 1 1 d . . . . .
B12 B 1.0196(5) 0.8352(7) 0.3273(5) 0.049(3) Uani 1 1 d . . . . .
B13 B 0.3662(6) 0.5442(6) 0.3547(5) 0.055(3) Uani 1 1 d . . . . .
B14 B 0.8108(5) 1.0373(9) 0.4547(6) 0.068(4) Uani 1 1 d . . . . .
B15 B 0.1375(6) 0.7910(7) 0.3503(6) 0.067(3) Uani 1 1 d . . . . .
B16 B 0.3568(6) 0.8752(8) 0.4502(5) 0.067(4) Uani 1 1 d . . . . .
B17 B 0.3799(5) 0.4510(6) 0.4348(5) 0.052(3) Uani 1 1 d . . . . .
B18 B 0.4680(6) 0.8457(6) 0.2764(4) 0.054(3) Uani 1 1 d . . . . .
B19 B 0.8603(5) 0.9525(6) 0.3757(6) 0.054(3) Uani 1 1 d . . . . .
B20 B 0.8096(6) 0.8835(7) 0.4672(4) 0.051(3) Uani 1 1 d . . . . .
B21 B 0.8811(6) 0.5778(9) 0.4079(8) 0.096(5) Uani 1 1 d . . . . .
B22 B 0.8643(7) 0.8726(7) 0.1839(6) 0.068(4) Uani 1 1 d . . . . .
B23 B 0.9608(6) 0.7041(10) 0.5838(6) 0.084(4) Uani 1 1 d . . . . .
B24 B 0.8527(6) 0.6141(6) 0.3067(4) 0.051(3) Uani 1 1 d . . . . .
B25 B 0.3966(5) 0.7424(7) 0.2265(4) 0.042(3) Uani 1 1 d . . . . .
B26 B 0.4020(5) 0.5987(6) 0.4524(4) 0.041(3) Uani 1 1 d . . . . .
B27 B 0.6382(5) 0.6827(6) 0.3994(4) 0.047(3) Uani 1 1 d . . . . .
B28 B 0.2406(5) 0.7133(6) 0.3209(5) 0.048(3) Uani 1 1 d . . . . .
B29 B 0.3280(5) 0.6266(6) 0.2684(4) 0.051(3) Uani 1 1 d . . . . .
B30 B 0.8616(7) 0.7533(8) 0.2527(6) 0.077(4) Uani 1 1 d . . . . .
B31 B 0.5428(6) 0.7363(7) 0.3345(5) 0.061(3) Uani 1 1 d . . . . .
B32 B 0.5146(6) 0.6564(7) 0.4216(4) 0.050(3) Uani 1 1 d . . . . .
B33 B 0.7591(6) 0.6374(7) 0.3818(5) 0.064(3) Uani 1 1 d . . . . .
B34 B 0.3396(6) 0.6396(8) 0.1627(5) 0.059(3) 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
O5 B26 1.488(11) . ?
O5 Mg2 2.135(5) . ?
O5 B13 1.381(11) . ?
O6 B24 1.442(12) . ?
O6 Mg1 2.076(6) . ?
O6 B21 1.512(19) . ?
O8 B25 1.414(11) . ?
O8 B29 1.469(12) . ?
O8 Mg2 2.069(6) . ?
O12 B31 1.391(13) . ?
O12 B32 1.442(12) . ?
O12 Mg2 2.126(5) . ?
O13 B28 1.285(11) . ?
O13 B29 1.464(12) . ?
O15 B26 1.458(11) . ?
O15 B17 1.348(12) . ?
O22 B25 1.387(11) . ?
O22 B34 1.415(13) . ?
O24 B33 1.525(13) . ?
O24 Mg1 2.134(6) . ?
O24 B5 1.426(12) . ?
O28 B26 1.399(11) . ?
O28 B32 1.306(12) . ?
O32 B24 1.499(11) . ?
O32 B3 1.419(14) . ?
O39 B26 1.490(12) . ?
O39 B9 1.287(12) . ?
O45 B27 1.422(12) . ?
O45 B5 1.336(13) . ?
O48 B24 1.469(12) . ?
O48 B30 1.316(14) . ?
O50 B24 1.476(13) . ?
O50 B33 1.463(13) . ?
O52 B27 1.420(11) . ?
O52 B33 1.411(13) . ?
O53 B29 1.443(12) . ?
O53 B34 1.309(12) . ?
O57 B27 1.459(12) . ?
O57 B32 1.353(12) . ?
O59 B33 1.532(13) . ?
O59 B21 1.587(15) . ?
B25 O7 1.322(12) . ?
O60 B28 1.371(12) . ?
O60 B15 1.428(13) . ?
B27 O38 1.525(12) . ?
B28 O19 1.390(12) . ?
B29 O18 1.481(12) . ?
B30 O17 1.360(14) . ?
B30 O21 1.431(15) . ?
B31 O38 1.376(13) . ?
B31 O37 1.320(12) . ?
B34 O31 1.342(13) . ?
Mg1 O44 2.218(6) . ?
Mg1 O43 2.054(6) . ?
Mg1 O10 2.113(5) . ?
Mg1 O17 2.079(5) . ?
Mg2 O3 2.126(5) . ?
Mg2 O4 2.081(5) . ?
Mg2 O19 2.160(6) . ?
O3 B16 1.509(13) . ?
O3 B9 1.374(13) . ?
O4 B18 1.509(12) . ?
O4 B7 1.402(13) . ?
O1 B18 1.438(12) . ?
O1 B8 1.329(13) . ?
O7 B18 1.376(12) . ?
O16 B3 1.259(14) . ?
O16 B21 1.530(15) . ?
O11 B16 1.432(15) . ?
O11 B7 1.349(12) . ?
O20 B6 1.438(12) . ?
O20 B21 1.397(16) . ?
O2 B9 1.426(11) . ?
O2 B10 1.367(13) . ?
O18 B13 1.312(13) . ?
O19 B1 1.383(12) . ?
O35 B13 1.396(12) . ?
O35 B17 1.353(12) . ?
O29 B11 1.339(13) 1_455 ?
O29 B15 1.540(14) . ?
O25 B16 1.436(13) . ?
O25 B10 1.309(14) . ?
O36 B17 1.414(12) . ?
O23 B16 1.477(13) . ?
O23 B1 1.341(12) . ?
O27 B1 1.357(12) . ?
O27 B15 1.468(13) . ?
O14 B3 1.410(14) . ?
O37 B18 1.530(13) . ?
O31 B10 1.418(14) 4_575 ?
O44 B12 1.447(12) . ?
O44 B11 1.410(13) . ?
O43 B4 1.431(14) . ?
O43 B6 1.502(12) . ?
O10 B19 1.391(12) . ?
O10 B20 1.543(11) . ?
O17 B2 1.525(11) . ?
O21 B22 1.423(14) . ?
O9 B12 1.343(12) 1_455 ?
O9 B15 1.435(14) . ?
O34 B4 1.272(13) . ?
O34 B20 1.383(12) . ?
O26 B2 1.398(11) . ?
O26 B19 1.276(13) . ?
O30 B2 1.463(11) . ?
O30 B22 1.369(14) . ?
O41 B20 1.481(12) . ?
O41 B14 1.308(14) . ?
O40 B20 1.391(12) . ?
O40 B5 1.321(12) . ?
O33 B22 1.324(14) . ?
O42 B4 1.414(14) . ?
O42 B23 1.436(15) . ?
B2 O51 1.466(12) . ?
B19 O58 1.417(12) . ?
O46 B6 1.461(12) . ?
O46 B23 1.386(17) . ?
O47 B23 1.339(15) . ?
B6 O49 1.439(12) . ?
O49 B11 1.347(12) . ?
O58 B14 1.399(14) . ?
O51 B12 1.271(12) . ?
O56 B14 1.390(15) . ?
O54 B7 1.310(12) . ?
O54 B8 1.346(12) . ?
O55 B8 1.362(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
B26 O5 Mg2 112.4(4) . . ?
B13 O5 B26 120.5(7) . . ?
B13 O5 Mg2 123.1(6) . . ?
B24 O6 Mg1 114.8(5) . . ?
B24 O6 B21 111.5(7) . . ?
B21 O6 Mg1 111.1(6) . . ?
B25 O8 B29 119.1(7) . . ?
B25 O8 Mg2 124.5(5) . . ?
B29 O8 Mg2 115.4(5) . . ?
B31 O12 B32 118.2(8) . . ?
B31 O12 Mg2 122.4(6) . . ?
B32 O12 Mg2 119.2(5) . . ?
B28 O13 B29 132.7(7) . . ?
B17 O15 B26 120.0(6) . . ?
B25 O22 B34 122.8(8) . . ?
B33 O24 Mg1 115.1(5) . . ?
B5 O24 B33 117.5(8) . . ?
B5 O24 Mg1 124.4(6) . . ?
B32 O28 B26 135.9(7) . . ?
B3 O32 B24 112.4(8) . . ?
B9 O39 B26 126.0(7) . . ?
B5 O45 B27 123.0(7) . . ?
B30 O48 B24 132.4(8) . . ?
B33 O50 B24 120.7(7) . . ?
B33 O52 B27 125.9(7) . . ?
B34 O53 B29 124.3(8) . . ?
B32 O57 B27 127.7(7) . . ?
O6 B24 O32 110.6(8) . . ?
O6 B24 O48 112.6(7) . . ?
O6 B24 O50 108.7(7) . . ?
O48 B24 O32 104.2(7) . . ?
O48 B24 O50 109.3(8) . . ?
O50 B24 O32 111.3(7) . . ?
B33 O59 B21 116.2(9) . . ?
O22 B25 O8 118.5(9) . . ?
O7 B25 O8 122.7(8) . . ?
O7 B25 O22 118.5(8) . . ?
B28 O60 B15 124.3(8) . . ?
O5 B26 O39 108.2(7) . . ?
O15 B26 O5 112.2(6) . . ?
O15 B26 O39 104.0(6) . . ?
O28 B26 O5 111.0(7) . . ?
O28 B26 O15 110.8(7) . . ?
O28 B26 O39 110.4(6) . . ?
O45 B27 O57 110.1(7) . . ?
O45 B27 O38 106.8(7) . . ?
O52 B27 O45 112.1(7) . . ?
O52 B27 O57 110.3(7) . . ?
O52 B27 O38 109.8(7) . . ?
O57 B27 O38 107.5(7) . . ?
O13 B28 O60 117.6(9) . . ?
O13 B28 O19 122.6(8) . . ?
O60 B28 O19 119.7(8) . . ?
O8 B29 O18 109.1(7) . . ?
O13 B29 O8 108.9(7) . . ?
O13 B29 O18 109.1(6) . . ?
O53 B29 O8 115.8(6) . . ?
O53 B29 O13 109.2(8) . . ?
O53 B29 O18 104.6(7) . . ?
O48 B30 O17 123.1(12) . . ?
O48 B30 O21 117.6(10) . . ?
O17 B30 O21 119.3(10) . . ?
O38 B31 O12 121.4(9) . . ?
O37 B31 O12 121.3(9) . . ?
O37 B31 O38 117.2(9) . . ?
O28 B32 O12 121.7(8) . . ?
O28 B32 O57 119.5(9) . . ?
O57 B32 O12 118.8(9) . . ?
O24 B33 O59 103.1(7) . . ?
O50 B33 O24 111.2(8) . . ?
O50 B33 O59 107.6(8) . . ?
O52 B33 O24 111.5(8) . . ?
O52 B33 O50 110.5(8) . . ?
O52 B33 O59 112.8(8) . . ?
O53 B34 O22 118.2(9) . . ?
O53 B34 O31 119.8(10) . . ?
O31 B34 O22 122.0(10) . . ?
O6 Mg1 O24 84.9(2) . . ?
O6 Mg1 O44 91.0(2) . . ?
O6 Mg1 O10 171.4(2) . . ?
O6 Mg1 O17 93.0(2) . . ?
O24 Mg1 O44 175.5(2) . . ?
O43 Mg1 O6 93.1(3) . . ?
O43 Mg1 O24 93.7(2) . . ?
O43 Mg1 O44 84.7(2) . . ?
O43 Mg1 O10 88.1(2) . . ?
O43 Mg1 O17 166.0(3) . . ?
O10 Mg1 O24 86.5(2) . . ?
O10 Mg1 O44 97.6(2) . . ?
O17 Mg1 O24 99.3(2) . . ?
O17 Mg1 O44 82.7(2) . . ?
O17 Mg1 O10 87.7(2) . . ?
O5 Mg2 O19 94.2(2) . . ?
O8 Mg2 O5 90.2(2) . . ?
O8 Mg2 O12 98.7(2) . . ?
O8 Mg2 O3 166.1(2) . . ?
O8 Mg2 O4 89.6(2) . . ?
O8 Mg2 O19 83.1(2) . . ?
O12 Mg2 O5 82.6(2) . . ?
O12 Mg2 O3 95.1(2) . . ?
O12 Mg2 O19 176.3(2) . . ?
O3 Mg2 O5 91.4(2) . . ?
O3 Mg2 O19 83.0(2) . . ?
O4 Mg2 O5 166.6(2) . . ?
O4 Mg2 O12 84.2(2) . . ?
O4 Mg2 O3 92.0(2) . . ?
O4 Mg2 O19 99.1(2) . . ?
B16 O3 Mg2 113.7(5) . . ?
B9 O3 Mg2 120.0(5) . . ?
B9 O3 B16 119.0(7) . . ?
B18 O4 Mg2 115.5(5) . . ?
B7 O4 Mg2 125.3(5) . . ?
B7 O4 B18 117.6(6) . . ?
B8 O1 B18 122.2(7) . . ?
B25 O7 B18 130.0(7) . . ?
B3 O16 B21 123.1(9) . . ?
B7 O11 B16 134.5(8) . . ?
B21 O20 B6 126.3(9) . . ?
B10 O2 B9 121.8(9) . . ?
B13 O18 B29 125.0(7) . . ?
B28 O19 Mg2 118.9(5) . . ?
B1 O19 B28 119.3(7) . . ?
B1 O19 Mg2 121.8(5) . . ?
B17 O35 B13 119.2(7) . . ?
B11 O29 B15 122.7(8) 1_455 . ?
B10 O25 B16 122.0(8) . . ?
B1 O23 B16 136.0(8) . . ?
B1 O27 B15 122.8(8) . . ?
B31 O38 B27 121.5(7) . . ?
B31 O37 B18 135.3(7) . . ?
O4 B18 O37 106.0(7) . . ?
O1 B18 O4 113.7(8) . . ?
O1 B18 O37 106.2(8) . . ?
O7 B18 O4 111.3(8) . . ?
O7 B18 O1 110.1(7) . . ?
O7 B18 O37 109.3(8) . . ?
B34 O31 B10 129.0(8) . 4_575 ?
O5 B13 O35 119.5(9) . . ?
O18 B13 O5 123.4(8) . . ?
O18 B13 O35 116.8(8) . . ?
O11 B16 O3 113.8(8) . . ?
O11 B16 O25 108.7(9) . . ?
O11 B16 O23 108.6(8) . . ?
O25 B16 O3 111.3(7) . . ?
O25 B16 O23 109.3(8) . . ?
O23 B16 O3 104.9(9) . . ?
O15 B17 O35 123.7(8) . . ?
O15 B17 O36 119.3(9) . . ?
O35 B17 O36 117.0(9) . . ?
O23 B1 O19 122.5(8) . . ?
O23 B1 O27 116.7(9) . . ?
O27 B1 O19 120.6(8) . . ?
B12 O44 Mg1 123.8(5) . . ?
B11 O44 Mg1 118.3(6) . . ?
B11 O44 B12 116.9(8) . . ?
B4 O43 Mg1 123.0(6) . . ?
B4 O43 B6 121.5(7) . . ?
B6 O43 Mg1 115.3(5) . . ?
B19 O10 Mg1 122.5(6) . . ?
B19 O10 B20 122.1(7) . . ?
B20 O10 Mg1 113.7(5) . . ?
B30 O17 Mg1 121.2(6) . . ?
B30 O17 B2 120.2(7) . . ?
B2 O17 Mg1 116.8(5) . . ?
B22 O21 B30 119.9(9) . . ?
B12 O9 B15 126.4(8) 1_455 . ?
B4 O34 B20 133.7(8) . . ?
B19 O26 B2 133.0(7) . . ?
B22 O30 B2 125.4(7) . . ?
B14 O41 B20 124.8(8) . . ?
B5 O40 B20 133.3(8) . . ?
B4 O42 B23 121.3(10) . . ?
O34 B4 O43 124.6(9) . . ?
O34 B4 O42 115.9(10) . . ?
O42 B4 O43 119.1(10) . . ?
O26 B2 O17 112.0(6) . . ?
O26 B2 O30 104.8(7) . . ?
O26 B2 O51 111.4(7) . . ?
O30 B2 O17 111.4(7) . . ?
O30 B2 O51 109.9(6) . . ?
O51 B2 O17 107.4(7) . . ?
O16 B3 O32 125.9(9) . . ?
O16 B3 O14 119.3(9) . . ?
O14 B3 O32 114.7(12) . . ?
O10 B19 O58 117.1(10) . . ?
O26 B19 O10 126.0(8) . . ?
O26 B19 O58 116.8(8) . . ?
O34 B20 O10 109.6(8) . . ?
O34 B20 O41 105.3(8) . . ?
O34 B20 O40 118.0(7) . . ?
O41 B20 O10 110.2(7) . . ?
O40 B20 O10 106.6(7) . . ?
O40 B20 O41 107.0(8) . . ?
B23 O46 B6 123.8(8) . . ?
O45 B5 O24 120.0(10) . . ?
O40 B5 O24 120.5(9) . . ?
O40 B5 O45 118.3(8) . . ?
O20 B6 O43 109.4(7) . . ?
O20 B6 O46 106.8(7) . . ?
O20 B6 O49 111.9(7) . . ?
O46 B6 O43 113.9(7) . . ?
O49 B6 O43 108.8(7) . . ?
O49 B6 O46 106.1(7) . . ?
B11 O49 B6 136.9(8) . . ?
B14 O58 B19 121.9(9) . . ?
B12 O51 B2 134.8(7) . . ?
B7 O54 B8 122.0(9) . . ?
O41 B14 O58 121.4(11) . . ?
O41 B14 O56 123.7(10) . . ?
O56 B14 O58 114.7(10) . . ?
O11 B7 O4 120.3(8) . . ?
O54 B7 O4 122.0(8) . . ?
O54 B7 O11 117.7(10) . . ?
O1 B8 O54 121.9(9) . . ?
O1 B8 O55 121.8(8) . . ?
O54 B8 O55 116.2(10) . . ?
O39 B9 O3 126.8(8) . . ?
O39 B9 O2 116.6(10) . . ?
O3 B9 O2 116.5(9) . . ?
O2 B10 O31 121.3(11) . 4_576 ?
O25 B10 O2 120.6(11) . . ?
O25 B10 O31 118.1(9) . 4_576 ?
O9 B12 O44 120.7(9) 1_655 . ?
O51 B12 O44 120.9(8) . . ?
O51 B12 O9 118.4(9) . 1_655 ?
O29 B11 O44 121.6(9) 1_655 . ?
O29 B11 O49 116.3(9) 1_655 . ?
O49 B11 O44 122.0(9) . . ?
O6 B21 O59 105.5(9) . . ?
O6 B21 O16 106.7(11) . . ?
O16 B21 O59 108.5(9) . . ?
O20 B21 O6 118.1(10) . . ?
O20 B21 O59 109.3(11) . . ?
O20 B21 O16 108.4(10) . . ?
O60 B15 O29 108.0(8) . . ?
O60 B15 O27 110.8(8) . . ?
O60 B15 O9 112.2(9) . . ?
O27 B15 O29 103.2(9) . . ?
O9 B15 O29 109.8(8) . . ?
O9 B15 O27 112.4(8) . . ?
O30 B22 O21 118.6(10) . . ?
O33 B22 O21 114.7(10) . . ?
O33 B22 O30 126.6(10) . . ?
O46 B23 O42 119.1(10) . . ?
O47 B23 O42 112.8(12) . . ?
O47 B23 O46 128.1(11) . . ?

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
O8 B25 O7 B18 19.7(13) . . . . ?
O8 B29 O18 B13 66.0(10) . . . . ?
O12 B31 O38 B27 -23.0(14) . . . . ?
O12 B31 O37 B18 21.4(16) . . . . ?
O13 B28 O19 Mg2 6.9(11) . . . . ?
O13 B28 O19 B1 -175.2(8) . . . . ?
O13 B29 O18 B13 -52.8(11) . . . . ?
O22 B25 O7 B18 -167.0(8) . . . . ?
O22 B34 O31 B10 -11.6(15) . . . 4_575 ?
O45 B27 O38 B31 -92.4(10) . . . . ?
O48 B30 O17 Mg1 -14.9(15) . . . . ?
O48 B30 O17 B2 149.7(10) . . . . ?
O48 B30 O21 B22 -159.8(10) . . . . ?
O52 B27 O38 B31 145.8(9) . . . . ?
O53 B29 O18 B13 -169.5(7) . . . . ?
O53 B34 O31 B10 169.6(9) . . . 4_575 ?
O57 B27 O38 B31 25.7(11) . . . . ?
B24 O6 B21 O59 -64.8(10) . . . . ?
B24 O6 B21 O16 50.4(10) . . . . ?
B24 O6 B21 O20 172.7(9) . . . . ?
B24 O32 B3 O16 -6.0(14) . . . . ?
B24 O32 B3 O14 178.9(8) . . . . ?
B24 O48 B30 O17 27.3(19) . . . . ?
B24 O48 B30 O21 -154.7(10) . . . . ?
B24 O50 B33 O24 63.6(10) . . . . ?
B24 O50 B33 O52 -172.1(7) . . . . ?
B24 O50 B33 O59 -48.6(10) . . . . ?
B25 O8 B29 O13 -114.3(7) . . . . ?
B25 O8 B29 O53 9.2(11) . . . . ?
B25 O8 B29 O18 126.7(7) . . . . ?
B25 O22 B34 O53 11.5(13) . . . . ?
B25 O22 B34 O31 -167.4(8) . . . . ?
B25 O7 B18 O4 -53.9(12) . . . . ?
B25 O7 B18 O1 179.1(8) . . . . ?
B25 O7 B18 O37 62.8(11) . . . . ?
O60 B28 O19 Mg2 -178.3(6) . . . . ?
O60 B28 O19 B1 -0.4(12) . . . . ?
B26 O5 B13 O18 -164.5(8) . . . . ?
B26 O5 B13 O35 9.4(12) . . . . ?
B26 O15 B17 O35 -5.9(13) . . . . ?
B26 O15 B17 O36 173.2(8) . . . . ?
B26 O28 B32 O12 15.9(14) . . . . ?
B26 O28 B32 O57 -161.7(8) . . . . ?
B26 O39 B9 O3 17.2(14) . . . . ?
B26 O39 B9 O2 -159.3(7) . . . . ?
B27 O45 B5 O24 3.4(13) . . . . ?
B27 O45 B5 O40 171.2(9) . . . . ?
B27 O52 B33 O24 8.7(12) . . . . ?
B27 O52 B33 O50 -115.5(9) . . . . ?
B27 O52 B33 O59 124.1(9) . . . . ?
B27 O57 B32 O12 3.1(12) . . . . ?
B27 O57 B32 O28 -179.2(8) . . . . ?
B28 O13 B29 O8 2.8(12) . . . . ?
B28 O13 B29 O53 -124.5(9) . . . . ?
B28 O13 B29 O18 121.7(9) . . . . ?
B28 O60 B15 O29 -96.2(9) . . . . ?
B28 O60 B15 O27 16.1(13) . . . . ?
B28 O60 B15 O9 142.6(8) . . . . ?
B28 O19 B1 O23 174.8(7) . . . . ?
B28 O19 B1 O27 -1.8(11) . . . . ?
B29 O8 B25 O22 -2.3(10) . . . . ?
B29 O8 B25 O7 171.0(8) . . . . ?
B29 O13 B28 O60 148.3(8) . . . . ?
B29 O13 B28 O19 -36.8(14) . . . . ?
B29 O53 B34 O22 -3.7(13) . . . . ?
B29 O53 B34 O31 175.2(8) . . . . ?
B29 O18 B13 O5 -25.9(14) . . . . ?
B29 O18 B13 O35 160.1(8) . . . . ?
B30 O48 B24 O6 -49.0(15) . . . . ?
B30 O48 B24 O32 -168.9(11) . . . . ?
B30 O48 B24 O50 72.0(14) . . . . ?
B30 O17 B2 O26 139.3(9) . . . . ?
B30 O17 B2 O30 22.2(11) . . . . ?
B30 O17 B2 O51 -98.1(10) . . . . ?
B30 O21 B22 O30 -3.2(13) . . . . ?
B30 O21 B22 O33 174.3(9) . . . . ?
B31 O12 B32 O28 -174.3(8) . . . . ?
B31 O12 B32 O57 3.3(11) . . . . ?
B31 O37 B18 O4 9.9(13) . . . . ?
B31 O37 B18 O1 131.1(10) . . . . ?
B31 O37 B18 O7 -110.1(11) . . . . ?
B32 O12 B31 O38 6.8(13) . . . . ?
B32 O12 B31 O37 -174.4(8) . . . . ?
B32 O28 B26 O5 10.2(12) . . . . ?
B32 O28 B26 O15 135.5(9) . . . . ?
B32 O28 B26 O39 -109.8(10) . . . . ?
B32 O57 B27 O45 99.6(9) . . . . ?
B32 O57 B27 O52 -136.1(8) . . . . ?
B32 O57 B27 O38 -16.3(11) . . . . ?
B33 O24 B5 O45 -26.2(13) . . . . ?
B33 O24 B5 O40 166.3(8) . . . . ?
B33 O50 B24 O6 1.9(10) . . . . ?
B33 O50 B24 O32 124.1(8) . . . . ?
B33 O50 B24 O48 -121.3(8) . . . . ?
B33 O52 B27 O45 -29.6(12) . . . . ?
B33 O52 B27 O57 -152.8(8) . . . . ?
B33 O52 B27 O38 88.9(10) . . . . ?
B33 O59 B21 O6 13.2(11) . . . . ?
B33 O59 B21 O16 -100.8(11) . . . . ?
B33 O59 B21 O20 141.1(10) . . . . ?
B34 O22 B25 O8 -8.3(11) . . . . ?
B34 O22 B25 O7 178.1(8) . . . . ?
B34 O53 B29 O8 -6.3(12) . . . . ?
B34 O53 B29 O13 117.0(9) . . . . ?
B34 O53 B29 O18 -126.3(8) . . . . ?
Mg1 O6 B24 O32 168.6(5) . . . . ?
Mg1 O6 B24 O48 52.5(9) . . . . ?
Mg1 O6 B24 O50 -68.8(7) . . . . ?
Mg1 O6 B21 O59 64.5(8) . . . . ?
Mg1 O6 B21 O16 179.8(6) . . . . ?
Mg1 O6 B21 O20 -57.9(11) . . . . ?
Mg1 O24 B33 O50 -55.5(9) . . . . ?
Mg1 O24 B33 O52 -179.3(6) . . . . ?
Mg1 O24 B33 O59 59.5(8) . . . . ?
Mg1 O24 B5 O45 174.6(6) . . . . ?
Mg1 O24 B5 O40 7.1(13) . . . . ?
Mg1 O44 B12 O9 -168.3(6) . . . 1_655 ?
Mg1 O44 B12 O51 12.7(12) . . . . ?
Mg1 O44 B11 O29 179.5(6) . . . 1_655 ?
Mg1 O44 B11 O49 -4.6(10) . . . . ?
Mg1 O43 B4 O34 4.0(15) . . . . ?
Mg1 O43 B4 O42 -167.6(7) . . . . ?
Mg1 O43 B6 O20 -64.1(8) . . . . ?
Mg1 O43 B6 O46 176.6(6) . . . . ?
Mg1 O43 B6 O49 58.5(8) . . . . ?
Mg1 O10 B19 O26 2.5(13) . . . . ?
Mg1 O10 B19 O58 -178.2(5) . . . . ?
Mg1 O10 B20 O34 61.2(8) . . . . ?
Mg1 O10 B20 O41 176.7(5) . . . . ?
Mg1 O10 B20 O40 -67.5(7) . . . . ?
Mg1 O17 B2 O26 -55.5(9) . . . . ?
Mg1 O17 B2 O30 -172.5(5) . . . . ?
Mg1 O17 B2 O51 67.1(7) . . . . ?
Mg2 O5 B26 O15 178.3(5) . . . . ?
Mg2 O5 B26 O28 -57.1(7) . . . . ?
Mg2 O5 B26 O39 64.2(7) . . . . ?
Mg2 O5 B13 O18 -8.7(13) . . . . ?
Mg2 O5 B13 O35 165.2(6) . . . . ?
Mg2 O8 B25 O22 -170.6(5) . . . . ?
Mg2 O8 B25 O7 2.7(10) . . . . ?
Mg2 O8 B29 O13 55.0(7) . . . . ?
Mg2 O8 B29 O53 178.4(5) . . . . ?
Mg2 O8 B29 O18 -64.0(7) . . . . ?
Mg2 O12 B31 O38 -178.8(7) . . . . ?
Mg2 O12 B31 O37 -0.1(12) . . . . ?
Mg2 O12 B32 O28 11.2(10) . . . . ?
Mg2 O12 B32 O57 -171.2(6) . . . . ?
Mg2 O3 B16 O11 -53.3(9) . . . . ?
Mg2 O3 B16 O25 -176.5(6) . . . . ?
Mg2 O3 B16 O23 65.4(8) . . . . ?
Mg2 O3 B9 O39 17.8(12) . . . . ?
Mg2 O3 B9 O2 -165.7(5) . . . . ?
Mg2 O4 B18 O1 -174.6(6) . . . . ?
Mg2 O4 B18 O7 60.4(9) . . . . ?
Mg2 O4 B18 O37 -58.3(7) . . . . ?
Mg2 O4 B7 O11 -5.0(13) . . . . ?
Mg2 O4 B7 O54 173.0(7) . . . . ?
Mg2 O19 B1 O23 -7.4(10) . . . . ?
Mg2 O19 B1 O27 176.0(5) . . . . ?
O20 B6 O49 B11 108.9(11) . . . . ?
O38 B31 O37 B18 -159.8(9) . . . . ?
O37 B31 O38 B27 158.2(9) . . . . ?
B18 O4 B7 O11 -170.4(8) . . . . ?
B18 O4 B7 O54 7.6(13) . . . . ?
B18 O1 B8 O54 4.6(15) . . . . ?
B18 O1 B8 O55 180.0(9) . . . . ?
B13 O5 B26 O15 -23.5(10) . . . . ?
B13 O5 B26 O28 101.1(8) . . . . ?
B13 O5 B26 O39 -137.6(7) . . . . ?
B13 O35 B17 O15 -10.4(13) . . . . ?
B13 O35 B17 O36 170.5(8) . . . . ?
B16 O3 B9 O39 166.1(9) . . . . ?
B16 O3 B9 O2 -17.5(11) . . . . ?
B16 O11 B7 O4 -9.7(16) . . . . ?
B16 O11 B7 O54 172.2(9) . . . . ?
B16 O25 B10 O2 7.6(13) . . . . ?
B16 O25 B10 O31 -170.8(8) . . . 4_576 ?
B16 O23 B1 O19 -3.9(14) . . . . ?
B16 O23 B1 O27 172.9(9) . . . . ?
B17 O15 B26 O5 21.7(10) . . . . ?
B17 O15 B26 O28 -103.0(8) . . . . ?
B17 O15 B26 O39 138.4(7) . . . . ?
B17 O35 B13 O5 8.3(13) . . . . ?
B17 O35 B13 O18 -177.4(8) . . . . ?
B1 O23 B16 O3 -27.0(14) . . . . ?
B1 O23 B16 O11 95.1(11) . . . . ?
B1 O23 B16 O25 -146.5(8) . . . . ?
B1 O27 B15 O60 -18.2(13) . . . . ?
B1 O27 B15 O29 97.2(9) . . . . ?
B1 O27 B15 O9 -144.5(8) . . . . ?
O43 B6 O49 B11 -12.1(14) . . . . ?
O10 B19 O58 B14 -7.4(13) . . . . ?
O17 B30 O21 B22 18.3(15) . . . . ?
O17 B2 O51 B12 -27.8(12) . . . . ?
O21 B30 O17 Mg1 167.1(7) . . . . ?
O21 B30 O17 B2 -28.3(14) . . . . ?
O26 B2 O51 B12 95.2(11) . . . . ?
O26 B19 O58 B14 172.0(8) . . . . ?
O30 B2 O51 B12 -149.1(9) . . . . ?
B4 O43 B6 O20 121.1(9) . . . . ?
B4 O43 B6 O46 1.7(12) . . . . ?
B4 O43 B6 O49 -116.4(9) . . . . ?
B4 O34 B20 O10 -40.4(14) . . . . ?
B4 O34 B20 O41 -159.0(10) . . . . ?
B4 O34 B20 O40 81.8(13) . . . . ?
B4 O42 B23 O46 -1.7(15) . . . . ?
B4 O42 B23 O47 178.1(9) . . . . ?
B2 O26 B19 O10 -7.2(16) . . . . ?
B2 O26 B19 O58 173.4(8) . . . . ?
B2 O30 B22 O21 -1.3(14) . . . . ?
B2 O30 B22 O33 -178.4(9) . . . . ?
B2 O51 B12 O44 -12.8(15) . . . . ?
B2 O51 B12 O9 168.2(8) . . . 1_655 ?
B3 O32 B24 O6 39.8(10) . . . . ?
B3 O32 B24 O48 161.0(8) . . . . ?
B3 O32 B24 O50 -81.3(10) . . . . ?
B3 O16 B21 O6 -16.9(13) . . . . ?
B3 O16 B21 O59 96.3(13) . . . . ?
B3 O16 B21 O20 -145.1(11) . . . . ?
B19 O10 B20 O34 -133.1(8) . . . . ?
B19 O10 B20 O41 -17.6(11) . . . . ?
B19 O10 B20 O40 98.2(9) . . . . ?
B19 O26 B2 O17 35.6(13) . . . . ?
B19 O26 B2 O30 156.5(9) . . . . ?
B19 O26 B2 O51 -84.7(11) . . . . ?
B19 O58 B14 O41 -1.3(14) . . . . ?
B19 O58 B14 O56 173.3(8) . . . . ?
B20 O10 B19 O26 -162.0(9) . . . . ?
B20 O10 B19 O58 17.3(12) . . . . ?
B20 O34 B4 O43 4.6(18) . . . . ?
B20 O34 B4 O42 176.5(9) . . . . ?
B20 O41 B14 O58 -0.1(14) . . . . ?
B20 O41 B14 O56 -174.3(9) . . . . ?
B20 O40 B5 O24 -24.6(15) . . . . ?
B20 O40 B5 O45 167.7(8) . . . . ?
O46 B6 O49 B11 -135.0(10) . . . . ?
B5 O24 B33 O50 143.4(9) . . . . ?
B5 O24 B33 O52 19.6(12) . . . . ?
B5 O24 B33 O59 -101.6(9) . . . . ?
B5 O45 B27 O52 23.2(12) . . . . ?
B5 O45 B27 O57 146.5(8) . . . . ?
B5 O45 B27 O38 -97.1(9) . . . . ?
B5 O40 B20 O10 56.8(12) . . . . ?
B5 O40 B20 O34 -66.9(13) . . . . ?
B5 O40 B20 O41 174.7(8) . . . . ?
B6 O20 B21 O6 27.0(15) . . . . ?
B6 O20 B21 O59 -93.5(12) . . . . ?
B6 O20 B21 O16 148.3(9) . . . . ?
B6 O43 B4 O34 178.5(10) . . . . ?
B6 O43 B4 O42 6.9(14) . . . . ?
B6 O46 B23 O42 11.4(15) . . . . ?
B6 O46 B23 O47 -168.4(10) . . . . ?
B6 O49 B11 O29 160.1(9) . . . 1_655 ?
B6 O49 B11 O44 -16.0(15) . . . . ?
B14 O41 B20 O10 8.7(12) . . . . ?
B14 O41 B20 O34 126.9(8) . . . . ?
B14 O41 B20 O40 -106.8(9) . . . . ?
B7 O4 B18 O1 -7.8(11) . . . . ?
B7 O4 B18 O7 -132.8(8) . . . . ?
B7 O4 B18 O37 108.5(8) . . . . ?
B7 O11 B16 O3 43.3(13) . . . . ?
B7 O11 B16 O25 168.0(9) . . . . ?
B7 O11 B16 O23 -73.2(12) . . . . ?
B7 O54 B8 O1 -5.5(16) . . . . ?
B7 O54 B8 O55 178.9(10) . . . . ?
B8 O1 B18 O4 2.0(12) . . . . ?
B8 O1 B18 O7 127.7(9) . . . . ?
B8 O1 B18 O37 -114.1(9) . . . . ?
B8 O54 B7 O4 -1.0(15) . . . . ?
B8 O54 B7 O11 177.1(9) . . . . ?
B9 O39 B26 O5 -64.0(10) . . . . ?
B9 O39 B26 O15 176.6(7) . . . . ?
B9 O39 B26 O28 57.7(10) . . . . ?
B9 O3 B16 O11 156.6(8) . . . . ?
B9 O3 B16 O25 33.4(11) . . . . ?
B9 O3 B16 O23 -84.8(9) . . . . ?
B9 O2 B10 O25 11.5(13) . . . . ?
B9 O2 B10 O31 -170.1(8) . . . 4_576 ?
B10 O2 B9 O39 171.1(8) . . . . ?
B10 O2 B9 O3 -5.7(12) . . . . ?
B10 O25 B16 O3 -28.6(12) . . . . ?
B10 O25 B16 O11 -154.7(8) . . . . ?
B10 O25 B16 O23 86.9(10) . . . . ?
B12 O44 B11 O29 10.3(11) . . . 1_655 ?
B12 O44 B11 O49 -173.8(8) . . . . ?
B12 O9 B15 O60 118.2(10) 1_455 . . . ?
B12 O9 B15 O29 -1.9(13) 1_455 . . . ?
B12 O9 B15 O27 -116.2(10) 1_455 . . . ?
B11 O29 B15 O60 -110.2(10) 1_455 . . . ?
B11 O29 B15 O27 132.5(9) 1_455 . . . ?
B11 O29 B15 O9 12.5(12) 1_455 . . . ?
B11 O44 B12 O9 0.2(12) . . . 1_655 ?
B11 O44 B12 O51 -178.8(8) . . . . ?
B21 O6 B24 O32 -63.9(9) . . . . ?
B21 O6 B24 O48 179.9(8) . . . . ?
B21 O6 B24 O50 58.6(9) . . . . ?
B21 O59 B33 O24 -79.7(9) . . . . ?
B21 O59 B33 O50 37.8(10) . . . . ?
B21 O59 B33 O52 160.0(8) . . . . ?
B21 O16 B3 O32 -4.8(16) . . . . ?
B21 O16 B3 O14 170.1(9) . . . . ?
B21 O20 B6 O43 40.0(12) . . . . ?
B21 O20 B6 O46 163.7(9) . . . . ?
B21 O20 B6 O49 -80.6(12) . . . . ?
B15 O60 B28 O13 167.2(9) . . . . ?
B15 O60 B28 O19 -7.9(13) . . . . ?
B15 O27 B1 O19 12.1(12) . . . . ?
B15 O27 B1 O23 -164.8(8) . . . . ?
B22 O30 B2 O17 -7.4(11) . . . . ?
B22 O30 B2 O26 -128.7(9) . . . . ?
B22 O30 B2 O51 111.5(9) . . . . ?
B23 O42 B4 O43 -7.1(15) . . . . ?
B23 O42 B4 O34 -179.4(9) . . . . ?
B23 O46 B6 O20 -131.9(9) . . . . ?
B23 O46 B6 O43 -11.1(13) . . . . ?
B23 O46 B6 O49 108.6(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.509 -0.105 -0.395 3436.5 1106.7 ?
2 0.306 0.650 0.378 0.0 0.0 ?
3 0.306 0.850 0.878 0.0 0.0 ?
4 0.694 0.150 0.122 0.0 0.0 ?
5 0.694 0.350 0.622 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.755
_smtbx_masks_void_truncation_radius 1.45
_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 8.783
_oxdiff_exptl_absorpt_empirical_full_min 0.495
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2341170'
loop_
_audit_author_name
_audit_author_address
'Sergey s.n.volkov'
;Kola Science Centre, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-03-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'B17 Mg O28, 1[C19H68N9]'
_chemical_formula_sum            'C19 H68 B17 Mg1 N9 O28'
_chemical_formula_weight         1079.113
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C19H68B17MgN9O28
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.04992 0.03671 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           ' P -4 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -y,x,-z
4 x+1/2,-y+1/2,-z
5 -x+1/2,y+1/2,-z
6 -x,-y,z
7 -y+1/2,-x+1/2,z
8 y+1/2,x+1/2,z

_symmetry_Int_Tables_number      113
_cell_length_a                   16.1163(6)
_cell_length_b                   16.1163(6)
_cell_length_c                   10.0685(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2615.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    296.3(9)
_cell_measurement_theta_max      24.1650
_cell_measurement_theta_min      1.7860
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1133.045
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 1 0.0264
1 2 0 0.0210
3 3 14 0.0444
22 6 0 0.0247
-21 -4 5 0.0205
7 -4 13 0.0493
17 -14 -1 0.0291
6 7 13 0.0452
17 9 -7 0.0111
-23 1 -1 0.0114
1 -2 -14 0.0038
-13 17 5 0.0085

_exptl_crystal_description       prizm
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_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
-1.0073 -1.9933 1.0020 -0.0169 -0.1018 0.0631
1.0066 1.9954 -0.0014 0.0224 0.0955 0.0069
2.7081 3.4914 13.9210 0.1570 0.0887 0.9836
21.9554 5.8051 0.2415 0.8783 0.4781 -0.0091
-20.7823 -4.4487 5.0079 -0.8130 -0.4414 0.3798
6.8151 -4.3622 13.2652 0.4093 -0.1975 0.8908
17.4644 -14.4331 -1.0972 0.8873 -0.4214 -0.1872
5.9393 6.7469 13.0326 0.2564 0.2670 0.9290
17.0850 9.3982 -7.2830 0.5917 0.6270 -0.5067
-22.6509 1.2281 -0.7394 -0.9830 -0.1833 0.0091
1.0432 -2.4722 -14.0931 -0.0084 -0.0045 -1.0000
-13.2925 16.8385 4.6810 -0.7142 0.5452 0.4390

_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25772
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        24.4210
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         1.79
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.3(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  46.00   0.50   80.00    --   11.38-142.00 166.00   50
  2  ω    -60.00 -35.00   0.50   80.00    --  -11.70 128.00  51.00   50
  3  ω    -17.00  36.00   0.50   80.00    --   11.38 -99.00-150.00  106
  4  ω    -60.00  33.00   0.50   80.00    --   11.38 -77.00-120.00  186
  5  ω      2.00  82.00   0.50   80.00    --   11.38  38.00   0.00  160
  6  ω    -20.00  14.00   0.50   80.00    --  -11.70 -99.00-150.00   68
  7  ω    -50.00  -9.00   0.50   80.00    --  -11.70 -38.00  30.00   82
  8  ω    -20.00  21.00   0.50   80.00    --  -11.70 -99.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426594000
_diffrn_orient_matrix_UB_12      -0.0102831000
_diffrn_orient_matrix_UB_13      0.0055586000
_diffrn_orient_matrix_UB_21      0.0106054000
_diffrn_orient_matrix_UB_22      0.0425140000
_diffrn_orient_matrix_UB_23      -0.0063557000
_diffrn_orient_matrix_UB_31      -0.0024293000
_diffrn_orient_matrix_UB_32      0.0047110000
_diffrn_orient_matrix_UB_33      0.0699475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.999
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                1783
_reflns_number_total             2278
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.2196
_refine_diff_density_min         -0.2171
_refine_diff_density_rms         0.0326
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_d_res_high            0.8595
_refine_ls_d_res_low             11.3960
_refine_ls_goodness_of_fit_ref   0.9012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      0.9012
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0815
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.5 0.5 0.5 0.0285(3) Uani 1.000000 4 S T P
O1 O 0.14877(9) 0.64877(9) 0.6117(2) 0.0412(6) Uani 1.000000 2 S T P
O2 O 0.38152(8) 0.55512(9) 0.52283(13) 0.0344(4) Uani 1.000000 1 . . .
O3 O 0.5 0.5 0.71338(16) 0.0285(4) Uani 1.000000 2 S T P
O4 O 0.42425(8) 0.69401(9) 0.48503(16) 0.0402(4) Uani 1.000000 1 . . .
O5 O 0.64725(9) 0.52520(10) 0.72250(14) 0.0437(4) Uani 1.000000 1 . . .
O6 O 0.23982(9) 0.53831(9) 0.60850(16) 0.0433(4) Uani 1.000000 1 . . .
O7 O 0.29158(10) 0.67070(10) 0.55159(19) 0.0577(6) Uani 1.000000 1 . . .
O8 O 0.57168(10) 0.51740(10) 0.91755(14) 0.0532(5) Uani 1.000000 1 . . .
B1 B 0.57143(19) 0.51439(16) 0.7812(2) 0.0422(7) Uani 1.000000 1 . . .
B2 B 0.67947(15) 0.50440(17) 0.5903(2) 0.0320(6) Uani 1.000000 1 . . .
B3 B 0.22713(17) 0.61808(14) 0.5914(3) 0.0388(7) Uani 1.000000 1 . . .
B4 B 0.36863(15) 0.63850(14) 0.5221(2) 0.0273(5) Uani 1.000000 1 . . .
B5 B 0.5 0.5 1.0 0.0357(11) Uani 1.000000 4 S T P


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
Mg1 O2 2.1185(14) 6_665 ?
Mg1 O2 2.1185(14) 2_566 ?
Mg1 O2 2.1185(14) . ?
Mg1 O2 2.1185(14) 3_656 ?
Mg1 O3 2.1484(17) . ?
Mg1 O3 2.1484(17) 3_656 ?
O1 B3 1.372(3) 8_455 ?
O1 B3 1.372(3) . ?
O2 B2 1.532(3) 6_665 ?
O2 B4 1.360(3) . ?
O3 B1 1.359(3) 6_665 ?
O3 B1 1.359(3) . ?
O4 B2 1.397(3) 3_656 ?
O4 B4 1.320(3) . ?
O5 B1 1.368(3) . ?
O5 B2 1.468(3) . ?
O6 B2 1.483(3) 6_665 ?
O6 B3 1.313(3) . ?
O7 B3 1.400(3) . ?
O7 B4 1.378(3) . ?
O8 B1 1.374(3) . ?
O8 B5 1.4500(16) 3_657 ?

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
O2 Mg1 O2 167.54(7) . 6_665 ?
O2 Mg1 O2 90.6746(3) 2_566 . ?
O2 Mg1 O2 90.7 2_566 6_665 ?
O2 Mg1 O2 90.6746(3) 3_656 6_665 ?
O2 Mg1 O2 90.7 3_656 . ?
O2 Mg1 O2 167.54(7) 2_566 3_656 ?
O3 Mg1 O2 83.77(4) 3_656 2_566 ?
O3 Mg1 O2 96.23(4) 3_656 6_665 ?
O3 Mg1 O2 96.23(4) . 2_566 ?
O3 Mg1 O2 83.77(4) . . ?
O3 Mg1 O2 83.77(4) 3_656 3_656 ?
O3 Mg1 O2 96.23(4) . 3_656 ?
O3 Mg1 O2 83.77(4) . 6_665 ?
O3 Mg1 O2 96.23(4) 3_656 . ?
O3 Mg1 O3 180.0 3_656 . ?
B3 O1 B3 129.9(3) . 8_455 ?
B2 O2 Mg1 111.33(12) 6_665 6_665 ?
B4 O2 Mg1 123.47(13) . 6_665 ?
B4 O2 B2 121.54(18) . 6_665 ?
B1 O3 Mg1 120.18(13) . . ?
B1 O3 Mg1 120.18(13) 6_665 . ?
B1 O3 B1 119.6(3) 6_665 . ?
B4 O4 B2 126.78(17) . 3_656 ?
B2 O5 B1 132.73(18) . . ?
B3 O6 B2 125.1(2) . 6_665 ?
B4 O7 B3 120.15(18) . . ?
B5 O8 B1 124.27(17) 3_657 . ?
O5 B1 O3 124.1(2) . 6_665 ?
O8 B1 O3 120.7(2) . 6_665 ?
O8 B1 O5 115.1(2) . . ?
O4 B2 O2 112.48(17) 2_566 6_665 ?
O5 B2 O2 108.54(18) . 6_665 ?
O5 B2 O4 111.32(19) . 2_566 ?
O6 B2 O2 109.08(18) 6_665 6_665 ?
O6 B2 O4 107.58(19) 6_665 2_566 ?
O6 B2 O5 107.70(17) 6_665 . ?
O6 B3 O1 118.5(2) . 8_455 ?
O7 B3 O1 120.51(19) . 8_455 ?
O7 B3 O6 121.0(2) . . ?
O4 B4 O2 124.57(19) . . ?
O7 B4 O2 120.6(2) . . ?
O7 B4 O4 114.68(18) . . ?
O8 B5 O8 110.15(12) 6_665 . ?
O8 B5 O8 109.14(6) 2_567 6_665 ?
O8 B5 O8 109.14(6) 2_567 . ?
O8 B5 O8 109.14(6) 3_657 . ?
O8 B5 O8 110.15(12) 2_567 3_657 ?
O8 B5 O8 109.14(6) 3_657 6_665 ?

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
Mg1 O2 B2 O4 -62.91(12) . 6_665 . 2_566 ?
Mg1 O2 B2 O4 62.91(12) . 3_656 2_566 6_665 ?
Mg1 O2 B2 O4 -62.91(12) . . 6_665 3_656 ?
Mg1 O2 B2 O4 62.91(12) . 2_566 3_656 . ?
Mg1 O2 B2 O5 60.72(11) 2_566 6_665 . . ?
Mg1 O2 B2 O5 60.72(11) 3_656 6_665 . . ?
Mg1 O2 B2 O5 60.72(11) . 6_665 . . ?
Mg1 O2 B2 O5 60.72(11) . . 6_665 6_665 ?
Mg1 O2 B2 O6 177.81(14) 2_566 . 6_665 . ?
Mg1 O2 B2 O6 177.81(14) . 6_665 . 6_665 ?
Mg1 O2 B2 O6 177.81(14) 3_656 . 6_665 . ?
Mg1 O2 B2 O6 177.81(14) . . 6_665 . ?
Mg1 O2 B4 O4 12.21(14) 6_665 . . . ?
Mg1 O2 B4 O4 12.21(14) 3_656 . . . ?
Mg1 O2 B4 O4 12.21(14) . . . . ?
Mg1 O2 B4 O4 12.21(14) 2_566 . . . ?
Mg1 O2 B4 O7 -173.02(16) 6_665 . . . ?
Mg1 O2 B4 O7 -173.02(16) . . . . ?
Mg1 O2 B4 O7 -173.02(16) 2_566 . . . ?
Mg1 O2 B4 O7 -173.02(16) 3_656 . . . ?
Mg1 O3 B1 O5 -3.58(8) . . 6_665 6_665 ?
Mg1 O3 B1 O5 -3.58(8) 2_566 . . . ?
Mg1 O3 B1 O5 -3.58(8) 3_656 6_665 . . ?
Mg1 O3 B1 O5 -3.58(8) . . . . ?
Mg1 O3 B1 O8 177.74(14) 3_656 6_665 . . ?
Mg1 O3 B1 O8 177.74(14) . . 6_665 6_665 ?
Mg1 O3 B1 O8 177.74(14) . . . . ?
Mg1 O3 B1 O8 177.74(14) 2_566 . . . ?
O1 B3 O1 B3 0(200000000000000) . . 8_455 8_455 ?
O1 B3 O6 B2 179.9(2) . . . 6_665 ?
O1 B3 O6 B2 179.9(2) 8_455 . . 6_665 ?
O1 B3 O7 B4 -175.3(2) 8_455 . . . ?
O1 B3 O7 B4 -175.3(2) . . . . ?
O2 B2 O4 B4 -60.5(2) 2_566 3_656 . . ?
O2 B2 O5 B1 -13.6(3) 6_665 . . . ?
O2 B2 O6 B3 -11.0(3) . 6_665 . . ?
O2 B4 O4 B2 17.7(3) . . . 3_656 ?
O2 B4 O7 B3 4.4(3) . . . . ?
O3 B1 O5 B2 -18.6(3) . . . . ?
O3 B1 O5 B2 -18.6(3) 6_665 . . . ?
O3 B1 O8 B5 4.7(3) 6_665 . . 3_657 ?
O3 B1 O8 B5 4.7(3) . . . 3_657 ?
O4 B2 O5 B1 110.7(2) 2_566 . . . ?
O4 B2 O6 B3 -133.3(2) 3_656 6_665 . . ?
O4 B4 O7 B3 179.6(2) . . . . ?
O5 B1 O8 B5 -174.08(14) . . . 3_657 ?
O5 B2 O6 B3 106.6(2) . . 6_665 6_665 ?
O6 B3 O7 B4 3.8(3) . . . . ?
O8 B5 O8 B1 -122.12(16) 3_657 6_665 . . ?
O8 B5 O8 B1 -2.33(15) 6_665 2_567 . . ?
O8 B5 O8 B1 117.47(16) 2_567 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.532 -0.624 -0.658 1729.2 515.7 '2 C19H68N9'

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.45

_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 2.280
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2341171'
loop_
_audit_author_name
_audit_author_address
'Sergey s.n.volkov'
;Kola Science Centre, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-03-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'B17 Mg O28, 1[C24N9H82O2]'
_chemical_formula_sum            'C24 H82 B17 Mg1 N9 O30'
_chemical_formula_weight         1185.279
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C24H82B17MgN9O30
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00925 0.00394 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.17276 0.17757 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           ' I -4 2bw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -y,x,-z
4 x+1/2,-y,-z+3/4
5 -x+1/2,y,-z+3/4
6 -x,-y,z
7 -y+1/2,-x,z+3/4
8 y+1/2,x,z+3/4
9 x+1/2,y+1/2,z+1/2
10 y+1/2,-x+1/2,-z+1/2
11 -y+1/2,x+1/2,-z+1/2
12 x+1,-y+1/2,-z+5/4
13 -x+1,y+1/2,-z+5/4
14 -x+1/2,-y+1/2,z+1/2
15 -y+1,-x+1/2,z+5/4
16 y+1,x+1/2,z+5/4

_symmetry_Int_Tables_number      122
_cell_length_a                   22.4695(3)
_cell_length_b                   22.4695(3)
_cell_length_c                   10.1408(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5119.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6092
_cell_measurement_temperature    298.5(3)
_cell_measurement_theta_max      75.7820
_cell_measurement_theta_min      3.9070
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.60364
_exptl_absorpt_correction_T_min  0.57064
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2514.689
_exptl_crystal_size_rad          0.400
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25273
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9918
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.84
_diffrn_reflns_theta_min         3.93
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -50.00   0.50   27.19    --  -48.51 136.00  80.00   52
  2  ω   -118.00 -93.00   0.50   27.19    --  -48.51-134.00-165.00   50
  3  ω    -92.00 -55.00   0.50   27.19    --  -48.51 134.00 -98.00   74
  4  ω   -119.00 -67.00   0.50   27.19    --  -48.51-136.00  15.00  104
  5  ω     45.00  70.00   0.50   27.19    --   48.51-136.00  15.00   50
  6  ω     50.00  92.00   0.50   27.19    --   48.51-134.00-165.00   84
  7  ω   -139.00-114.00   0.50   27.19    --  -90.00-134.00-165.00   50
  8  ω   -137.00-112.00   0.50   27.19    --  -90.00-136.00  15.00   50
  9  ω    121.00 147.00   0.50   27.19    --  111.50 136.00  80.00   52
 10  ω     64.00 115.00   0.50   27.19    --  111.50-134.00-165.00  102
 11  ω     80.00 105.00   0.50   27.19    --  111.50-136.00  15.00   50
 12  ω    116.00 142.00   0.50   27.19    --  111.50 134.00 -98.00   52
 13  ω   -117.00 -87.00   0.50   27.19    --  -48.51-125.00-180.00   60
 14  ω    -25.00  22.00   0.50   27.19    --  -48.51  19.00 -60.00   94
 15  ω   -118.00 -73.00   0.50   27.19    --  -48.51-125.00-120.00   90
 16  ω     -5.00  25.00   0.50   27.19    --   48.51 -19.00   0.00   60
 17  ω    112.00 177.00   0.50   27.19    --  111.50  15.00 -30.00  130
 18  ω     52.00  78.00   0.50   27.19    --  111.50 -77.00 -30.00   52
 19  ω     40.00  69.00   0.50   27.19    --  111.50 -61.00-180.00   58
 20  ω     40.00  65.00   0.50   27.19    --  111.50 -61.00   0.00   50
 21  ω     41.00  69.00   0.50   27.19    --  111.50 -61.00-120.00   56
 22  ω    102.00 175.00   0.50   27.19    --  111.50  15.00-150.00  146
 23  ω     58.00  84.00   0.50   27.19    --  111.50 -77.00-150.00   52
 24  ω     49.00  92.00   0.50   27.19    --  111.50 -77.00 -60.00   86
 25  ω     40.00  68.00   0.50   27.19    --  111.50 -61.00 -90.00   56
 26  ω    123.00 171.00   0.50   27.19    --  111.50  45.00-120.00   96
 27  ω    123.00 148.00   0.50   27.19    --  111.50  45.00  30.00   50
 28  ω     63.00  89.00   0.50   27.19    --  111.50 -95.00  90.00   52
 29  ω     74.00 100.00   0.50   27.19    --  111.50 -95.00-180.00   52
 30  ω     40.00  70.00   0.50   27.19    --  111.50 -61.00  90.00   60
 31  ω     40.00 104.00   0.50   27.19    --  111.50 -77.00-120.00  128
 32  ω     42.00  68.00   0.50   27.19    --  111.50 -77.00 120.00   52
 33  ω     73.00 104.00   0.50   27.19    --  111.50 -77.00 120.00   62
 34  ω    101.00 143.00   0.50   27.19    --  111.50  45.00  60.00   84
 35  ω     43.00  82.00   0.50   27.19    --  111.50 -77.00   0.00   78
 36  ω    113.00 138.00   0.50   27.19    --  111.50  45.00  90.00   50
 37  ω    143.00 178.00   0.50   27.19    --  111.50  45.00  90.00   70
 38  ω     59.00  84.00   0.50   27.19    --  111.50-125.00 -60.00   50
 39  ω     46.00  71.00   0.50   27.19    --  111.50 -61.00 150.00   50
 40  ω    150.00 176.00   0.50   27.19    --  111.50  45.00   0.00   52
 41  ω     48.00 105.00   0.50   27.19    --  111.50 -77.00  60.00  114
 42  ω     43.00  89.00   0.50   27.19    --  111.50-125.00 -90.00   92
 43  ω    104.00 144.00   0.50   27.19    --  111.50  45.00   0.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0316110000
_diffrn_orient_matrix_UB_12      -0.0465639000
_diffrn_orient_matrix_UB_13      0.0867771000
_diffrn_orient_matrix_UB_21      -0.0299481000
_diffrn_orient_matrix_UB_22      -0.0503509000
_diffrn_orient_matrix_UB_23      -0.0790218000
_diffrn_orient_matrix_UB_31      0.0529430000
_diffrn_orient_matrix_UB_32      -0.0006276000
_diffrn_orient_matrix_UB_33      -0.0964227000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.986
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                2159
_reflns_number_total             2775
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.1443
_refine_diff_density_min         -0.1184
_refine_diff_density_rms         0.0255
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_d_res_high            0.7832
_refine_ls_d_res_low             11.2348
_refine_ls_goodness_of_fit_ref   0.9844
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      0.9844
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.0592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0862
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.5 0.5 0.5 0.0384(2) Uani 1.000000 4 S T P
O2 O 0.46380(4) 0.58501(4) 0.52511(11) 0.0452(3) Uani 1.000000 1 . . .
O3 O 0.47837(4) 0.68586(5) 0.61035(15) 0.0665(4) Uani 1.000000 1 . . .
O4 O 0.36329(4) 0.55775(4) 0.47926(16) 0.0690(4) Uani 1.000000 1 . . .
O5 O 0.5 0.5 0.71427(14) 0.0574(4) Uani 1.000000 2 S T P
O6 O 0.51805(6) 0.60453(6) 0.72553(14) 0.0770(4) Uani 1.000000 1 . . .
O7 O 0.39485(7) 0.75 0.625 0.1021(9) Uani 1.000000 2 S T P
O8 O 0.38171(5) 0.65180(5) 0.5587(2) 0.1095(8) Uani 1.000000 1 . . .
O9 O 0.51200(11) 0.55272(9) 0.91728(15) 0.1252(8) Uani 1.000000 1 . . .
B1 B 0.50406(7) 0.62827(6) 0.5958(2) 0.0526(4) Uani 1.000000 1 . . .
B2 B 0.40285(7) 0.59712(8) 0.5190(3) 0.0582(5) Uani 1.000000 1 . . .
B3 B 0.5 0.5 1.0 0.1051(18) Uani 1.000000 4 S T P
B4 B 0.50927(12) 0.55380(12) 0.7851(2) 0.0777(6) Uani 1.000000 1 . . .
B5 B 0.42067(6) 0.69761(9) 0.5930(3) 0.0750(8) Uani 1.000000 1 . . .




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
Mg1 O2 2.0916(8) . ?
Mg1 O2 2.0916(8) 6_665 ?
Mg1 O2 2.0916(8) 2_566 ?
Mg1 O2 2.0916(8) 3_656 ?
Mg1 O5 2.1729(14) . ?
Mg1 O5 2.1729(14) 2_566 ?
O2 B1 1.5093(19) . ?
O2 B2 1.3976(17) . ?
O3 B1 1.4245(19) . ?
O3 B5 1.3348(19) . ?
O4 B1 1.439(2) 3_656 ?
O4 B2 1.317(2) . ?
O5 B4 1.421(3) . ?
O5 B4 1.421(3) 6_665 ?
O6 B1 1.454(3) . ?
O6 B4 1.305(3) . ?
O7 B5 1.3520(19) . ?
O7 B5 1.3520(19) 12_465 ?
O8 B2 1.3774(19) . ?
O8 B5 1.395(2) . ?
O9 B4 1.342(3) . ?
O9 B3 1.476(2) 2_567 ?

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
O2 Mg1 O2 90.849(9) 2_566 . ?
O2 Mg1 O2 90.849(9) 6_665 2_566 ?
O2 Mg1 O2 166.02(6) 6_665 . ?
O2 Mg1 O2 90.849(8) 3_656 . ?
O2 Mg1 O2 166.02(6) 3_656 2_566 ?
O2 Mg1 O2 90.849(8) 6_665 3_656 ?
O5 Mg1 O2 96.99(3) 2_566 6_665 ?
O5 Mg1 O2 96.99(3) 2_566 . ?
O5 Mg1 O2 83.01(3) . 6_665 ?
O5 Mg1 O2 96.99(3) . 2_566 ?
O5 Mg1 O2 83.01(3) 2_566 3_656 ?
O5 Mg1 O2 96.99(3) . 3_656 ?
O5 Mg1 O2 83.01(3) . . ?
O5 Mg1 O2 83.01(3) 2_566 2_566 ?
O5 Mg1 O5 180.0 2_566 . ?
B1 O2 Mg1 114.39(8) . 6_665 ?
B2 O2 Mg1 123.61(8) . 6_665 ?
B2 O2 B1 118.87(11) . . ?
B5 O3 B1 124.03(13) . . ?
B2 O4 B1 129.50(13) . 3_656 ?
B4 O5 Mg1 120.34(12) 6_665 . ?
B4 O5 Mg1 120.34(12) . . ?
B4 O5 B4 119.3(2) 6_665 . ?
B4 O6 B1 134.96(15) . . ?
B5 O7 B5 129.17(18) . 12_465 ?
B5 O8 B2 120.95(13) . . ?
B3 O9 B4 125.01(18) 2_567 . ?
O3 B1 O2 113.04(13) . . ?
O4 B1 O2 109.63(14) 2_566 . ?
O4 B1 O3 105.94(12) 2_566 . ?
O6 B1 O2 108.85(12) . . ?
O6 B1 O3 109.12(15) . . ?
O6 B1 O4 110.24(14) . 2_566 ?
O4 B2 O2 122.95(13) . . ?
O8 B2 O2 119.92(13) . . ?
O8 B2 O4 117.11(13) . . ?
O6 B4 O5 122.09(19) . . ?
O9 B4 O5 119.7(2) . . ?
O9 B4 O6 118.1(2) . . ?
O7 B5 O3 123.87(16) 12_465 . ?
O8 B5 O3 119.76(15) . . ?
O8 B5 O7 115.65(13) . 12_465 ?
O9 B3 O9 108.84(6) . 3_657 ?
O9 B3 O9 110.75(12) 6_665 . ?
O9 B3 O9 108.84(6) 6_665 3_657 ?
O9 B3 O9 110.75(12) 2_567 3_657 ?
O9 B3 O9 108.84(6) 6_665 2_567 ?
O9 B3 O9 108.84(6) 2_567 . ?

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
Mg1 O2 B1 O3 179.48(11) . . . . ?
Mg1 O2 B1 O3 179.48(11) 2_566 . . . ?
Mg1 O2 B1 O3 179.48(11) 6_665 . . . ?
Mg1 O2 B1 O3 179.48(11) 3_656 . . . ?
Mg1 O2 B1 O4 61.54(9) 6_665 . . 2_566 ?
Mg1 O2 B1 O4 61.54(9) . . . 2_566 ?
Mg1 O2 B1 O4 61.54(9) 3_656 . . 2_566 ?
Mg1 O2 B1 O4 -61.54(9) . 3_656 3_656 . ?
Mg1 O2 B1 O6 -59.11(9) 2_566 . . . ?
Mg1 O2 B1 O6 -59.11(9) 6_665 . . . ?
Mg1 O2 B1 O6 -59.11(9) 3_656 . . . ?
Mg1 O2 B1 O6 -59.11(9) . . . . ?
Mg1 O2 B2 O4 -9.55(13) 3_656 . . . ?
Mg1 O2 B2 O4 -9.55(13) . . . . ?
Mg1 O2 B2 O4 -9.55(13) 2_566 . . . ?
Mg1 O2 B2 O4 -9.55(13) 6_665 . . . ?
Mg1 O2 B2 O8 168.84(18) 6_665 . . . ?
Mg1 O2 B2 O8 168.84(18) 2_566 . . . ?
Mg1 O2 B2 O8 168.84(18) 3_656 . . . ?
Mg1 O2 B2 O8 168.84(18) . . . . ?
Mg1 O5 B4 O6 -0.04(8) . . . . ?
Mg1 O5 B4 O6 -0.04(8) 2_566 6_665 . . ?
Mg1 O5 B4 O6 -0.04(8) . . 6_665 6_665 ?
Mg1 O5 B4 O6 -0.04(8) 3_656 . . . ?
Mg1 O5 B4 O9 -176.82(19) 3_656 . . . ?
Mg1 O5 B4 O9 -176.82(19) . . 6_665 6_665 ?
Mg1 O5 B4 O9 -176.82(19) . . . . ?
Mg1 O5 B4 O9 -176.82(19) 2_566 6_665 . . ?
O2 B1 O3 B5 15.0(2) . . . . ?
O2 B1 O4 B2 -57.4(2) . . 2_566 2_566 ?
O2 B1 O6 B4 8.9(2) . . . . ?
O2 B2 O4 B1 -18.3(3) . . . 3_656 ?
O2 B2 O8 B5 6.3(3) . . . . ?
O3 B1 O4 B2 -179.71(17) . . 2_566 2_566 ?
O3 B1 O6 B4 132.65(19) . . . . ?
O3 B5 O7 B5 12.5(5) . . 12_465 12_465 ?
O3 B5 O8 B2 -12.0(3) . . . . ?
O4 B1 O6 B4 -111.4(2) 2_566 . . . ?
O4 B2 O8 B5 -175.2(2) . . . . ?
O5 B4 O6 B1 23.0(3) 6_665 . . . ?
O5 B4 O6 B1 23.0(3) . . . . ?
O5 B4 O9 B3 -6.6(3) . . . 2_567 ?
O5 B4 O9 B3 -6.6(3) 6_665 . . 2_567 ?
O6 B4 O9 B3 176.51(18) . . . 2_567 ?
O7 B5 O8 B2 177.3(2) 12_465 . . . ?
O7 B5 O8 B2 177.3(2) . . . . ?
O9 B3 O9 B4 -116.2(2) 3_657 . . . ?
O9 B3 O9 B4 123.0(2) 2_567 6_665 . . ?
O9 B3 O9 B4 3.4(2) 6_665 3_657 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.413 -0.455 -0.789 3229.6 1245.7 '4 C21N8H73O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 2.954
_oxdiff_exptl_absorpt_empirical_full_min 0.418
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2341173'
loop_
_audit_author_name
_audit_author_address
'Sergey s.n.volkov'
;Kola Science Centre, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-03-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         
'B8.5 Mg0.5 O15, B8.5 Mg0.5 O15.5, 1[C11H41.5N4.5O]'
_chemical_formula_sum            'C11 H41.5 B17 Mg1 N4.5 O31.5'
_chemical_formula_weight         941.281
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C11H41.5B17MgN4.5O31.5
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00925 0.00394 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.17276 0.17757 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   14.33587(19)
_cell_length_b                   19.9667(3)
_cell_length_c                   14.4962(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5979(13)
_cell_angle_gamma                90
_cell_volume                     4136.05(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28247
_cell_measurement_temperature    266(30)
_cell_measurement_theta_max      79.3390
_cell_measurement_theta_min      3.0160
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_crystal_density_diffrn    1.512
_exptl_crystal_F_000             2396.293
_exptl_crystal_description       prizm
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -1 0.0876
9 3 2 0.1105
-1 10 6 0.1089
-9 2 1 0.0745
-2 7 -7 0.1058
3 12 -2 0.1220
-6 -6 -5 0.1521
-3 -12 1 0.1037
0 -11 5 0.0728
6 -1 7 0.1212
3 0 -9 0.1052
6 4 -7 0.1025
-5 -2 8 0.1121
-4 -9 6 0.0861
-2 -6 8 0.0874
5 -11 0 0.0798

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
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
2.0014 -2.0018 -1.0030 0.0723 0.2695 0.0180
8.5688 3.0521 2.2318 0.0952 0.4099 0.9071
-0.6124 10.0332 5.9538 -0.1707 -0.7062 0.6871
-9.2180 1.7739 0.6150 -0.1833 -0.7749 -0.6049
-2.3521 7.1482 -7.2652 -0.9547 0.0230 -0.2967
3.4833 11.7082 -2.2546 -0.7885 0.0215 0.6147
-6.3277 -6.2968 -4.6440 -0.0467 -0.0018 -0.9989
-3.1748 -12.0820 1.4082 0.7548 0.0622 -0.6530
0.4439 -10.8552 5.0699 0.9894 0.0794 -0.1214
5.5482 -1.4427 7.0095 0.6498 0.0497 0.7585
2.7898 0.3334 -9.1664 -0.6249 0.7287 -0.2802
5.8823 3.5786 -7.2630 -0.6375 0.7455 0.1944
-4.8046 -2.3750 8.2311 0.6503 -0.7596 -0.0092
-4.4617 -8.5488 5.7895 0.8406 -0.3986 -0.3668
-2.1289 -6.2985 8.0813 0.9026 -0.4293 0.0308
5.3263 -10.6087 0.0335 0.6874 0.7261 -0.0147

_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9826
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43527
_diffrn_reflns_point_group_measured_fraction_full 0.9158
_diffrn_reflns_point_group_measured_fraction_max 0.8737
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.90
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      266(30)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9826
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  24.00   0.50    2.00    --  -46.59  79.00  90.00  190
  2  ω     25.00  59.00   0.50    2.00    --   46.59 -79.00 -33.00   68
  3  ω    -72.00 -46.00   0.50    8.00    --  -91.75  79.00  90.00   52
  4  ω   -144.00 -98.00   0.50    8.00    --  -91.75 -79.00 -33.00   92
  5  ω    101.00 161.00   0.50    8.00    --  113.25  79.00  90.00  120
  6  ω    109.00 135.00   0.50    8.00    --  113.25 -79.00 -33.00   52
  7  ω   -115.00 -73.00   0.50    2.00    --  -46.59-125.00  90.00   84
  8  ω   -117.00 -73.00   0.50    2.00    --  -46.59-125.00 -60.00   88
  9  ω   -118.00 -31.00   0.50    2.00    --  -46.59 -57.00 -30.00  174
 10  ω   -102.00 -73.00   0.50    2.00    --  -46.59-125.00  60.00   58
 11  ω    -51.00 -26.00   0.50    8.00    --  -91.75  45.00 -90.00   50
 12  ω    -69.00 -29.00   0.50    8.00    --  -91.75  61.00 -30.00   80
 13  ω     42.00  70.00   0.50    8.00    --  113.25 -61.00  30.00   56
 14  ω     41.00  66.00   0.50    8.00    --  113.25 -61.00-150.00   50
 15  ω    143.00 178.00   0.50    8.00    --  113.25  15.00  30.00   70
 16  ω    141.00 173.00   0.50    8.00    --  113.25  15.00-180.00   64
 17  ω     46.00  71.00   0.50    8.00    --  113.25 -61.00 -30.00   50
 18  ω     58.00 105.00   0.50    8.00    --  113.25 -77.00 150.00   94
 19  ω    153.00 178.00   0.50    8.00    --  113.25  77.00-180.00   50
 20  ω     41.00  67.00   0.50    8.00    --  113.25 -61.00 -90.00   52
 21  ω     98.00 133.00   0.50    8.00    --  113.25  15.00-180.00   70
 22  ω     43.00  69.00   0.50    8.00    --  113.25 -61.00-120.00   52
 23  ω     53.00  91.00   0.50    8.00    --  113.25 -77.00   0.00   76
 24  ω     65.00  91.00   0.50    8.00    --  113.25-125.00  60.00   52
 25  ω     48.00 101.00   0.50    8.00    --  113.25 -77.00 -60.00  106
 26  ω     62.00  91.00   0.50    8.00    --  113.25 -95.00-150.00   58
 27  ω     50.00 107.00   0.50    8.00    --  113.25-125.00 120.00  114
 28  ω     96.00 128.00   0.50    8.00    --  113.25  15.00 -60.00   64
 29  ω    140.00 178.00   0.50    8.00    --  113.25  15.00 -60.00   76
 30  ω     41.00  71.00   0.50    8.00    --  113.25 -61.00  60.00   60
 31  ω     96.00 155.00   0.50    8.00    --  113.25  15.00  60.00  118
 32  ω    119.00 145.00   0.50    8.00    --  113.25  77.00-180.00   52
 33  ω     41.00  66.00   0.50    8.00    --  113.25 -61.00  90.00   50
 34  ω    109.00 157.00   0.50    8.00    --  113.25  45.00 150.00   96
 35  ω    122.00 159.00   0.50    8.00    --  113.25  45.00  60.00   74
 36  ω     43.00  74.00   0.50    8.00    --  113.25 -95.00   0.00   62
 37  ω     43.00 104.00   0.50    8.00    --  113.25 -77.00-120.00  122
 38  ω     78.00 105.00   0.50    8.00    --  113.25 -95.00   0.00   54
 39  ω     45.00  98.00   0.50    8.00    --  113.25 -77.00 120.00  106
 40  ω     42.00  71.00   0.50    8.00    --  113.25 -77.00  30.00   58
 41  ω     41.00  68.00   0.50    8.00    --  113.25 -61.00   0.00   54
 42  ω     91.00 116.00   0.50    8.00    --  113.25  77.00-150.00   50
 43  ω    143.00 170.00   0.50    8.00    --  113.25  77.00-150.00   54
 44  ω     42.00  67.00   0.50    8.00    --  113.25 -61.00-180.00   50
 45  ω     58.00  83.00   0.50    8.00    --  113.25-125.00 -60.00   50
 46  ω     98.00 133.00   0.50    8.00    --  113.25  15.00  30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134339000
_diffrn_orient_matrix_UB_12      -0.0578288000
_diffrn_orient_matrix_UB_13      0.0701604000
_diffrn_orient_matrix_UB_21      0.0741476000
_diffrn_orient_matrix_UB_22      -0.0314032000
_diffrn_orient_matrix_UB_23      -0.0580681000
_diffrn_orient_matrix_UB_31      0.0770734000
_diffrn_orient_matrix_UB_32      0.0402581000
_diffrn_orient_matrix_UB_33      0.0554932000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                14747
_reflns_number_total             15771
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.3478
_refine_diff_density_min         -0.4077
_refine_diff_density_rms         0.0830
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_d_res_high            0.7831
_refine_ls_d_res_low             14.4496
_refine_ls_goodness_of_fit_ref   1.0168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15771
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.0168
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1229P)²+0.6903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1583
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Mg1 Mg 0.98960(5) 0.54838(4) 0.00327(5) 0.01837(16) Uani 1.000000 .
Mg2 Mg 0.50566(5) 0.31328(4) 0.48491(5) 0.01847(16) Uani 1.000000 .
O1 O 0.85446(11) 0.55755(9) -0.06523(12) 0.0215(3) Uani 1.000000 .
O2 O 1.12542(11) 0.56204(9) 0.07009(12) 0.0233(3) Uani 1.000000 .
O3 O 0.92970(12) 0.54040(9) 0.13073(13) 0.0244(3) Uani 1.000000 .
O4 O 0.37117(12) 0.30827(9) 0.41164(11) 0.0225(3) Uani 1.000000 .
O5 O 0.63732(11) 0.29426(9) 0.55404(12) 0.0213(3) Uani 1.000000 .
O6 O 0.99383(12) 0.65481(9) -0.00434(12) 0.0233(4) Uani 1.000000 .
O7 O 0.56676(12) 0.31542(9) 0.35576(12) 0.0223(3) Uani 1.000000 .
O8 O 0.76439(12) 0.59724(10) -0.20529(12) 0.0276(4) Uani 1.000000 .
O9 O 1.04697(12) 0.53229(10) -0.12443(12) 0.0245(4) Uani 1.000000 .
O10 O 0.76768(13) 0.54183(11) 0.06747(13) 0.0302(4) Uani 1.000000 .
O11 O 0.79879(12) 0.50014(11) 0.21616(13) 0.0278(4) Uani 1.000000 .
O12 O 0.52152(13) 0.42277(9) 0.47258(13) 0.0238(3) Uani 1.000000 .
O13 O 0.42625(13) 0.29126(10) 0.26065(12) 0.0286(4) Uani 1.000000 .
O14 O 0.99098(12) 0.44197(9) 0.01134(13) 0.0251(4) Uani 1.000000 .
O15 O 0.72708(12) 0.25618(10) 0.69776(13) 0.0278(4) Uani 1.000000 .
O16 O 1.21679(13) 0.60726(11) 0.20717(13) 0.0303(4) Uani 1.000000 .
O17 O 0.90254(15) 0.65350(10) -0.14938(14) 0.0325(4) Uani 1.000000 .
O18 O 0.84932(13) 0.43703(10) 0.08932(14) 0.0303(4) Uani 1.000000 .
O19 O 1.07119(14) 0.56133(11) 0.22378(13) 0.0318(4) Uani 1.000000 .
O20 O 1.20952(12) 0.54730(11) -0.06418(14) 0.0318(4) Uani 1.000000 .
O21 O 0.39867(15) 0.19668(10) 0.35631(13) 0.0305(4) Uani 1.000000 .
O22 O 0.66252(12) 0.41297(9) 0.39663(14) 0.0262(4) Uani 1.000000 .
O23 O 0.47930(13) 0.20813(9) 0.50492(12) 0.0236(4) Uani 1.000000 .
O24 O 1.38032(15) 0.63024(14) 0.19709(17) 0.0436(6) Uani 1.000000 .
O25 O 0.44539(12) 0.33736(9) 0.60198(12) 0.0217(3) Uani 1.000000 .
O26 O 0.72743(12) 0.30346(10) 0.42177(13) 0.0275(4) Uani 1.000000 .
O27 O 1.08395(14) 0.66542(10) 0.14121(14) 0.0302(4) Uani 1.000000 .
B1 B 0.66461(18) 0.34459(14) 0.36125(17) 0.0204(5) Uani 1.000000 .
O28 O 0.69129(14) 0.58679(14) -0.06544(16) 0.0418(6) Uani 1.000000 .
O29 O 0.70329(12) 0.34561(10) 0.27171(13) 0.0276(4) Uani 1.000000 .
O30 O 0.90653(13) 0.54535(11) -0.21995(13) 0.0306(4) Uani 1.000000 .
O31 O 1.28775(14) 0.59500(15) 0.06638(17) 0.0439(6) Uani 1.000000 .
O32 O 0.61523(14) 0.51767(9) 0.43892(15) 0.0315(4) Uani 1.000000 .
O33 O 1.13641(13) 0.44013(11) -0.05736(15) 0.0323(4) Uani 1.000000 .
O34 O 0.38298(14) 0.44441(10) 0.55049(15) 0.0317(4) Uani 1.000000 .
O35 O 0.60517(15) 0.62657(14) -0.19600(18) 0.0460(6) Uani 1.000000 .
O36 O 0.83038(15) 0.47107(14) 0.37490(15) 0.0427(6) Uani 1.000000 .
O37 O 0.95097(14) 0.50791(14) 0.28941(14) 0.0403(5) Uani 1.000000 .
O38 O 1.18043(13) 0.48521(11) -0.19893(14) 0.0314(4) Uani 1.000000 .
O39 O 0.88609(15) 0.22882(17) 0.68869(18) 0.0545(8) Uani 1.000000 .
O40 O 0.55661(15) 0.33126(13) 0.19047(14) 0.0401(5) Uani 1.000000 .
B2 B 0.6882(2) 0.60311(17) -0.1584(2) 0.0319(6) Uani 1.000000 .
O41 O 1.03649(16) 0.50360(16) -0.28577(15) 0.0502(7) Uani 1.000000 .
O42 O 0.28606(12) 0.34741(11) 0.53687(14) 0.0302(4) Uani 1.000000 .
O43 O 0.79709(14) 0.26166(16) 0.55674(17) 0.0508(7) Uani 1.000000 .
O44 O 0.52699(14) 0.61346(9) 0.38769(13) 0.0275(4) Uani 1.000000 .
O45 O 0.9603(2) 0.75271(11) -0.09385(17) 0.0485(6) Uani 1.000000 .
O46 O 0.41472(17) 0.10376(10) 0.45231(15) 0.0376(5) Uani 1.000000 .
B3 B 0.59898(19) 0.45154(14) 0.43606(19) 0.0228(5) Uani 1.000000 .
O47 O 0.92664(18) 0.33805(11) 0.05749(18) 0.0422(5) Uani 1.000000 .
B4 B 1.29340(19) 0.61202(16) 0.1583(2) 0.0283(6) Uani 1.000000 .
O48 O 1.04049(19) 0.76143(10) 0.05782(16) 0.0436(6) Uani 1.000000 .
B5 B 1.0398(2) 0.69417(14) 0.06611(19) 0.0239(5) Uani 1.000000 .
O49 O 1.16256(16) 0.46256(17) -0.35878(15) 0.0541(8) Uani 1.000000 .
B6 B 0.9512(2) 0.68598(15) -0.0835(2) 0.0263(6) Uani 1.000000 .
O50 O 0.68174(16) 0.36703(15) 0.11203(15) 0.0477(6) Uani 1.000000 .
O51 O 0.46135(15) 0.53397(9) 0.48801(17) 0.0357(5) Uani 1.000000 .
O52 O 0.20850(15) 0.28635(16) 0.42006(17) 0.0517(7) Uani 1.000000 .
B7 B 0.9212(2) 0.40524(15) 0.0542(2) 0.0257(6) Uani 1.000000 .
B8 B 0.7740(2) 0.56125(16) -0.0200(2) 0.0277(6) Uani 1.000000 .
B9 B 0.4529(2) 0.46710(13) 0.5050(2) 0.0228(5) Uani 1.000000 .
B10 B 1.1291(2) 0.48394(19) -0.2793(2) 0.0328(7) Uani 1.000000 .
B11 B 1.20668(19) 0.56821(16) 0.0232(2) 0.0257(6) Uani 1.000000 .
O53 O 1.07735(18) 0.34142(11) -0.00387(19) 0.0451(5) Uani 1.000000 .
B12 B 0.6512(2) 0.34920(17) 0.1931(2) 0.0296(6) Uani 1.000000 .
B13 B 0.4301(2) 0.16991(14) 0.4381(2) 0.0258(5) Uani 1.000000 .
B14 B 1.0713(2) 0.40789(14) -0.0201(2) 0.0295(6) Uani 1.000000 .
B15 B 0.9974(2) 0.52844(15) -0.2084(2) 0.0256(5) Uani 1.000000 .
B16 B 0.98355(19) 0.53752(16) 0.21333(19) 0.0248(5) Uani 1.000000 .
B17 B 0.8039(2) 0.2487(2) 0.6504(3) 0.0351(7) Uani 1.000000 .
B18 B 0.29076(18) 0.31472(15) 0.45813(19) 0.0241(5) Uani 1.000000 .
B19 B 0.8572(2) 0.49265(18) 0.2924(2) 0.0314(6) Uani 1.000000 .
B20 B 0.5175(2) 0.31119(15) 0.27064(19) 0.0251(5) Uani 1.000000 .
B21 B 0.7184(2) 0.28783(16) 0.5100(2) 0.0314(6) Uani 1.000000 .
B22 B 1.12365(19) 0.59911(16) 0.1601(2) 0.0250(5) Uani 1.000000 .
B23 B 0.85845(19) 0.58724(15) -0.1598(2) 0.0247(5) Uani 1.000000 .
B24 B 0.36588(18) 0.75962(14) 0.34969(18) 0.0213(5) Uani 1.000000 .
B25 B 1.14322(19) 0.50069(16) -0.1101(2) 0.0254(5) Uani 1.000000 .
B26 B 0.83491(19) 0.50468(14) 0.12496(19) 0.0228(5) Uani 1.000000 .
B27 B 0.63696(18) 0.88022(14) 0.40698(18) 0.0214(5) Uani 1.000000 .
B28 B 0.49727(19) 0.68053(13) 0.39599(18) 0.0209(5) Uani 1.000000 .
B29 B 0.5473(2) 0.56803(14) 0.4644(2) 0.0254(5) Uani 1.000000 .
B30 B 0.5257(2) 0.79833(14) 0.31507(19) 0.0243(5) Uani 1.000000 .
B31 B 0.9999(3) 0.29814(16) 0.0227(3) 0.0397(8) Uani 1.000000 .
B32 B 0.2012(3) 0.2589(2) 0.3318(3) 0.0433(9) Uani 1.000000 .
O54 O 0.67290(12) 0.89552(9) 0.31712(12) 0.0248(3) Uani 1.000000 .
O55 O 0.40135(12) 0.69206(9) 0.36737(12) 0.0236(3) Uani 1.000000 .
B33 B 1.36796(18) 0.26396(14) 0.32705(18) 0.0207(5) Uani 1.000000 .
O56 O 0.57290(14) 0.81804(10) 0.23487(13) 0.0296(4) Uani 1.000000 .
O57 O 0.68054(18) 0.88078(14) 0.15697(15) 0.0459(6) Uani 1.000000 .
O58 O 1.27521(13) 0.26051(11) 0.28108(14) 0.0315(4) Uani 1.000000 .
O59 O 0.42738(12) 0.79871(9) 0.29548(11) 0.0223(3) Uani 1.000000 .
B34 B 0.64081(19) 0.86465(16) 0.2388(2) 0.0257(5) Uani 1.000000 .
O60 O 1.11974(19) 0.2312(2) 0.3038(2) 0.0735(11) Uani 1.000000 .
O61 O 0.55450(12) 0.72441(9) 0.33488(12) 0.0225(3) Uani 1.000000 .


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
Mg1 O1 2.1129(17) . ?
Mg1 O2 2.1217(18) . ?
Mg1 O3 2.105(2) . ?
Mg1 O6 2.129(2) . ?
Mg1 O9 2.1096(19) . ?
Mg1 O14 2.128(2) . ?
Mg2 O4 2.1276(17) . ?
Mg2 O5 2.0995(17) . ?
Mg2 O7 2.1300(19) . ?
Mg2 O12 2.2067(19) . ?
Mg2 O23 2.1569(19) . ?
Mg2 O25 2.0231(19) . ?
O1 B8 1.373(4) . ?
O1 B23 1.499(3) . ?
O2 B11 1.401(3) . ?
O2 B22 1.503(3) . ?
O3 B16 1.373(3) . ?
O3 B26 1.531(3) . ?
O4 B18 1.387(3) . ?
O4 B33 1.510(3) 1_455 ?
O5 B21 1.376(4) . ?
O5 B24 1.562(3) 2_646 ?
O6 B5 1.409(3) . ?
O6 B6 1.402(3) . ?
O7 B1 1.515(3) . ?
O7 B20 1.374(3) . ?
O8 B2 1.337(4) . ?
O8 B23 1.466(3) . ?
O9 B15 1.362(3) . ?
O9 B25 1.516(3) . ?
O10 B8 1.337(4) . ?
O10 B26 1.430(3) . ?
O11 B19 1.340(4) . ?
O11 B26 1.461(3) . ?
O12 B3 1.392(3) . ?
O12 B9 1.431(3) . ?
O13 B20 1.364(3) . ?
O13 B33 1.432(3) 1_455 ?
O14 B7 1.422(4) . ?
O14 B14 1.442(4) . ?
O15 B17 1.352(4) . ?
O15 B24 1.451(3) 2_646 ?
O16 B4 1.357(4) . ?
O16 B22 1.459(3) . ?
O17 B6 1.308(4) . ?
O17 B23 1.469(3) . ?
O18 B7 1.345(4) . ?
O18 B26 1.467(3) . ?
O19 B16 1.341(3) . ?
O19 B22 1.448(3) . ?
O20 B11 1.337(4) . ?
O20 B25 1.453(3) . ?
O21 B13 1.345(4) . ?
O21 B33 1.466(3) 1_455 ?
O22 B1 1.460(3) . ?
O22 B3 1.354(3) . ?
O23 B13 1.381(3) . ?
O23 B28 1.550(3) 2_646 ?
O24 B4 1.374(3) . ?
O25 B27 1.456(3) 2_646 ?
O25 B30 1.465(3) 2_646 ?
O26 B1 1.459(3) . ?
O26 B21 1.333(4) . ?
O27 B5 1.344(4) . ?
O27 B22 1.459(4) . ?
B1 O29 1.452(3) . ?
O28 B2 1.384(4) . ?
O28 B8 1.405(3) . ?
O29 B12 1.314(4) . ?
O30 B15 1.343(3) . ?
O30 B23 1.425(3) . ?
O31 B4 1.372(4) . ?
O31 B11 1.383(3) . ?
O32 B3 1.341(3) . ?
O32 B29 1.467(3) . ?
O33 B14 1.288(4) . ?
O33 B25 1.438(4) . ?
O34 B9 1.323(4) . ?
O34 B27 1.460(3) 2_646 ?
O35 B2 1.353(4) . ?
O36 B19 1.355(4) . ?
O37 B16 1.366(4) . ?
O37 B19 1.383(4) . ?
O38 B10 1.328(4) . ?
O38 B25 1.466(3) . ?
O39 B17 1.322(4) . ?
O40 B12 1.400(4) . ?
O40 B20 1.389(3) . ?
O41 B10 1.381(4) . ?
O41 B15 1.385(3) . ?
O42 B18 1.321(4) . ?
O42 B27 1.472(3) 2_646 ?
O43 B17 1.378(4) . ?
O43 B21 1.372(4) . ?
O44 B28 1.413(3) . ?
O44 B29 1.446(3) . ?
O45 B6 1.348(4) . ?
O45 B31 1.456(4) 2_755 ?
O46 B13 1.357(3) . ?
O46 B29 1.469(4) 2_646 ?
O47 B7 1.344(4) . ?
O47 B31 1.441(5) . ?
O48 B5 1.348(3) . ?
O48 B31 1.458(4) 2_755 ?
O49 B10 1.352(4) . ?
O50 B12 1.334(4) . ?
O51 B9 1.365(3) . ?
O51 B29 1.472(4) . ?
O52 B18 1.383(3) . ?
O52 B32 1.388(4) . ?
O53 B14 1.350(4) . ?
O53 B31 1.482(5) . ?
B24 O55 1.457(3) . ?
B24 O59 1.454(3) . ?
B27 O54 1.471(3) . ?
B28 O55 1.423(3) . ?
B28 O61 1.530(3) . ?
B30 O56 1.446(3) . ?
B30 O59 1.415(3) . ?
B30 O61 1.553(3) . ?
B32 O58 1.339(4) 1_455 ?
B32 O60 1.326(5) 1_455 ?
O54 B34 1.340(4) . ?
B33 O58 1.440(3) . ?
O56 B34 1.345(3) . ?
O57 B34 1.395(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O1 167.62(8) . . ?
O3 Mg1 O1 89.76(7) . . ?
O3 Mg1 O2 91.89(7) . . ?
O6 Mg1 O1 85.30(7) . . ?
O6 Mg1 O2 82.33(7) . . ?
O6 Mg1 O3 97.84(8) . . ?
O9 Mg1 O1 90.46(7) . . ?
O9 Mg1 O2 90.69(7) . . ?
O9 Mg1 O3 166.87(9) . . ?
O9 Mg1 O6 95.26(8) . . ?
O14 Mg1 O1 96.69(7) . . ?
O14 Mg1 O2 95.68(7) . . ?
O14 Mg1 O3 83.04(8) . . ?
O14 Mg1 O6 177.84(8) . . ?
O14 Mg1 O9 83.90(8) . . ?
O5 Mg2 O4 166.85(8) . . ?
O7 Mg2 O4 88.98(7) . . ?
O7 Mg2 O5 90.34(7) . . ?
O12 Mg2 O4 95.82(7) . . ?
O12 Mg2 O5 97.08(7) . . ?
O12 Mg2 O7 81.75(7) . . ?
O23 Mg2 O4 81.94(7) . . ?
O23 Mg2 O5 85.43(7) . . ?
O23 Mg2 O7 103.10(8) . . ?
O23 Mg2 O12 174.57(8) . . ?
O25 Mg2 O4 89.95(7) . . ?
O25 Mg2 O5 94.05(7) . . ?
O25 Mg2 O7 164.99(8) . . ?
O25 Mg2 O12 83.47(8) . . ?
O25 Mg2 O23 91.57(8) . . ?
B8 O1 Mg1 123.64(16) . . ?
B23 O1 Mg1 111.30(14) . . ?
B23 O1 B8 120.67(19) . . ?
B11 O2 Mg1 123.92(15) . . ?
B22 O2 Mg1 112.40(14) . . ?
B22 O2 B11 116.82(19) . . ?
B16 O3 Mg1 121.89(16) . . ?
B26 O3 Mg1 114.20(14) . . ?
B26 O3 B16 117.6(2) . . ?
B18 O4 Mg2 120.54(14) . . ?
B33 O4 Mg2 113.61(14) 1_455 . ?
B33 O4 B18 118.47(19) 1_455 . ?
B21 O5 Mg2 123.76(17) . . ?
B24 O5 Mg2 114.65(13) 2_646 . ?
B24 O5 B21 117.4(2) 2_646 . ?
B5 O6 Mg1 122.18(16) . . ?
B6 O6 Mg1 118.24(16) . . ?
B6 O6 B5 119.6(2) . . ?
B1 O7 Mg2 113.95(13) . . ?
B20 O7 Mg2 124.77(16) . . ?
B20 O7 B1 118.5(2) . . ?
B23 O8 B2 122.9(2) . . ?
B15 O9 Mg1 125.52(16) . . ?
B25 O9 Mg1 110.95(15) . . ?
B25 O9 B15 120.2(2) . . ?
B26 O10 B8 127.6(2) . . ?
B26 O11 B19 120.7(2) . . ?
B3 O12 Mg2 122.02(16) . . ?
B9 O12 Mg2 120.55(16) . . ?
B9 O12 B3 117.4(2) . . ?
B33 O13 B20 130.2(2) 1_455 . ?
B7 O14 Mg1 122.35(16) . . ?
B14 O14 Mg1 117.25(17) . . ?
B14 O14 B7 120.1(2) . . ?
B24 O15 B17 121.3(2) 2_646 . ?
B22 O16 B4 120.8(2) . . ?
B23 O17 B6 136.2(2) . . ?
B26 O18 B7 134.6(2) . . ?
B22 O19 B16 130.0(2) . . ?
B25 O20 B11 124.4(2) . . ?
B33 O21 B13 133.7(2) 1_455 . ?
B3 O22 B1 135.6(2) . . ?
B13 O23 Mg2 121.91(16) . . ?
B28 O23 Mg2 116.32(14) 2_646 . ?
B28 O23 B13 120.9(2) 2_646 . ?
B27 O25 Mg2 117.56(15) 2_646 . ?
B30 O25 Mg2 116.78(16) 2_646 . ?
B30 O25 B27 124.1(2) 2_646 2_646 ?
B21 O26 B1 127.3(2) . . ?
B22 O27 B5 133.8(2) . . ?
O22 B1 O7 109.4(2) . . ?
O26 B1 O7 109.9(2) . . ?
O26 B1 O22 110.1(2) . . ?
O29 B1 O7 112.14(19) . . ?
O29 B1 O22 108.7(2) . . ?
O29 B1 O26 106.5(2) . . ?
B8 O28 B2 120.1(2) . . ?
B12 O29 B1 123.1(2) . . ?
B23 O30 B15 125.7(2) . . ?
B11 O31 B4 121.2(2) . . ?
B29 O32 B3 124.4(2) . . ?
B25 O33 B14 136.5(2) . . ?
B27 O34 B9 133.8(2) 2_646 . ?
B19 O37 B16 121.1(2) . . ?
B25 O38 B10 124.1(2) . . ?
B20 O40 B12 120.4(2) . . ?
O28 B2 O8 120.7(3) . . ?
O35 B2 O8 123.6(3) . . ?
O35 B2 O28 115.6(3) . . ?
B15 O41 B10 119.8(2) . . ?
B27 O42 B18 127.6(2) 2_646 . ?
B21 O43 B17 123.3(3) . . ?
B29 O44 B28 124.9(2) . . ?
B31 O45 B6 125.0(3) 2_755 . ?
B29 O46 B13 122.9(2) 2_646 . ?
O22 B3 O12 120.7(2) . . ?
O32 B3 O12 122.4(2) . . ?
O32 B3 O22 116.9(2) . . ?
B31 O47 B7 125.5(3) . . ?
O24 B4 O16 123.4(3) . . ?
O31 B4 O16 120.2(2) . . ?
O31 B4 O24 116.4(3) . . ?
B31 O48 B5 124.5(2) 2_755 . ?
O27 B5 O6 120.8(2) . . ?
O48 B5 O6 119.8(2) . . ?
O48 B5 O27 119.4(2) . . ?
O17 B6 O6 123.3(3) . . ?
O45 B6 O6 119.3(3) . . ?
O45 B6 O17 117.4(3) . . ?
B29 O51 B9 125.6(2) . . ?
B32 O52 B18 121.9(3) . . ?
O18 B7 O14 120.6(2) . . ?
O47 B7 O14 119.3(3) . . ?
O47 B7 O18 120.1(3) . . ?
O10 B8 O1 124.1(2) . . ?
O28 B8 O1 120.4(3) . . ?
O28 B8 O10 115.5(2) . . ?
O34 B9 O12 121.4(2) . . ?
O51 B9 O12 118.2(2) . . ?
O51 B9 O34 120.4(2) . . ?
O41 B10 O38 121.1(3) . . ?
O49 B10 O38 123.0(3) . . ?
O49 B10 O41 115.9(3) . . ?
O20 B11 O2 121.5(2) . . ?
O31 B11 O2 121.0(2) . . ?
O31 B11 O20 117.5(2) . . ?
B31 O53 B14 125.4(3) . . ?
O40 B12 O29 119.4(3) . . ?
O50 B12 O29 125.1(3) . . ?
O50 B12 O40 115.4(3) . . ?
O23 B13 O21 121.0(2) . . ?
O46 B13 O21 118.2(2) . . ?
O46 B13 O23 120.7(3) . . ?
O33 B14 O14 121.4(2) . . ?
O53 B14 O14 116.8(3) . . ?
O53 B14 O33 121.7(3) . . ?
O30 B15 O9 121.9(2) . . ?
O41 B15 O9 121.9(2) . . ?
O41 B15 O30 116.1(2) . . ?
O19 B16 O3 122.7(2) . . ?
O37 B16 O3 121.2(2) . . ?
O37 B16 O19 116.1(2) . . ?
O39 B17 O15 123.7(3) . . ?
O43 B17 O15 118.9(3) . . ?
O43 B17 O39 117.4(3) . . ?
O42 B18 O4 124.6(2) . . ?
O52 B18 O4 118.9(2) . . ?
O52 B18 O42 116.5(2) . . ?
O36 B19 O11 124.1(3) . . ?
O37 B19 O11 119.6(3) . . ?
O37 B19 O36 116.3(3) . . ?
O13 B20 O7 122.2(2) . . ?
O40 B20 O7 121.4(2) . . ?
O40 B20 O13 116.3(2) . . ?
O26 B21 O5 125.0(3) . . ?
O43 B21 O5 119.9(3) . . ?
O43 B21 O26 115.0(3) . . ?
O16 B22 O2 112.5(2) . . ?
O19 B22 O2 110.0(2) . . ?
O19 B22 O16 105.2(2) . . ?
O27 B22 O2 108.5(2) . . ?
O27 B22 O16 108.4(2) . . ?
O27 B22 O19 112.2(2) . . ?
O8 B23 O1 111.3(2) . . ?
O17 B23 O1 108.0(2) . . ?
O17 B23 O8 107.2(2) . . ?
O30 B23 O1 112.5(2) . . ?
O30 B23 O8 106.1(2) . . ?
O30 B23 O17 111.5(2) . . ?
O15 B24 O5 110.7(2) 2_656 2_656 ?
O55 B24 O5 106.72(19) . 2_656 ?
O55 B24 O15 109.5(2) . 2_656 ?
O59 B24 O5 107.92(19) . 2_656 ?
O59 B24 O15 110.0(2) . 2_656 ?
O59 B24 O55 111.9(2) . . ?
O20 B25 O9 110.5(2) . . ?
O33 B25 O9 108.8(2) . . ?
O33 B25 O20 111.4(2) . . ?
O38 B25 O9 111.0(2) . . ?
O38 B25 O20 105.5(2) . . ?
O38 B25 O33 109.6(2) . . ?
O10 B26 O3 110.1(2) . . ?
O11 B26 O3 110.9(2) . . ?
O11 B26 O10 106.8(2) . . ?
O18 B26 O3 107.4(2) . . ?
O18 B26 O10 112.3(2) . . ?
O18 B26 O11 109.4(2) . . ?
O34 B27 O25 111.6(2) 2_656 2_656 ?
O42 B27 O25 110.8(2) 2_656 2_656 ?
O42 B27 O34 108.7(2) 2_656 2_656 ?
O54 B27 O25 112.5(2) . 2_656 ?
O54 B27 O34 106.6(2) . 2_656 ?
O54 B27 O42 106.4(2) . 2_656 ?
O44 B28 O23 111.80(19) . 2_656 ?
O55 B28 O23 110.2(2) . 2_656 ?
O55 B28 O44 114.8(2) . . ?
O61 B28 O23 104.27(18) . 2_656 ?
O61 B28 O44 108.3(2) . . ?
O61 B28 O55 106.79(19) . . ?
O44 B29 O32 109.5(2) . . ?
O46 B29 O32 109.3(2) 2_656 . ?
O46 B29 O44 111.5(2) 2_656 . ?
O51 B29 O32 109.1(2) . . ?
O51 B29 O44 110.3(2) . . ?
O51 B29 O46 107.1(2) . 2_656 ?
O56 B30 O25 113.3(2) . 2_656 ?
O59 B30 O25 111.9(2) . 2_656 ?
O59 B30 O56 111.1(2) . . ?
O61 B30 O25 107.47(19) . 2_656 ?
O61 B30 O56 105.8(2) . . ?
O61 B30 O59 106.7(2) . . ?
O47 B31 O45 110.6(3) . 2_745 ?
O48 B31 O45 111.2(2) 2_745 2_745 ?
O48 B31 O47 107.8(3) 2_745 . ?
O53 B31 O45 106.7(3) . 2_745 ?
O53 B31 O47 110.5(2) . . ?
O53 B31 O48 110.0(3) . 2_745 ?
O58 B32 O52 119.5(3) 1_455 . ?
O60 B32 O52 116.5(3) 1_455 . ?
O60 B32 O58 124.0(3) 1_455 1_455 ?
B34 O54 B27 122.3(2) . . ?
B28 O55 B24 121.11(19) . . ?
O13 B33 O4 110.0(2) 1_655 1_655 ?
O21 B33 O4 108.24(19) 1_655 1_655 ?
O21 B33 O13 111.4(2) 1_655 1_655 ?
O58 B33 O4 111.8(2) . 1_655 ?
O58 B33 O13 105.9(2) . 1_655 ?
O58 B33 O21 109.6(2) . 1_655 ?
B34 O56 B30 122.5(2) . . ?
B33 O58 B32 119.4(2) . 1_655 ?
B30 O59 B24 121.73(19) . . ?
O56 B34 O54 123.6(2) . . ?
O57 B34 O54 118.6(2) . . ?
O57 B34 O56 117.9(3) . . ?
B30 O61 B28 120.28(19) . . ?

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
Mg1 O1 B8 O10 -18.9(2) . . . . ?
Mg1 O1 B8 O28 161.0(2) . . . . ?
Mg1 O1 B23 O8 -176.70(16) . . . . ?
Mg1 O1 B23 O17 -59.20(15) . . . . ?
Mg1 O1 B23 O30 64.33(14) . . . . ?
Mg1 O2 B11 O20 -19.4(2) . . . . ?
Mg1 O2 B11 O31 161.9(2) . . . . ?
Mg1 O2 B22 O16 178.74(17) . . . . ?
Mg1 O2 B22 O19 61.75(15) . . . . ?
Mg1 O2 B22 O27 -61.37(15) . . . . ?
Mg1 O3 B16 O19 23.0(2) . . . . ?
Mg1 O3 B16 O37 -154.9(2) . . . . ?
Mg1 O3 B26 O10 -63.02(15) . . . . ?
Mg1 O3 B26 O11 179.03(16) . . . . ?
Mg1 O3 B26 O18 59.57(15) . . . . ?
Mg1 O6 B5 O27 0.70(19) . . . . ?
Mg1 O6 B5 O48 179.9(2) . . . . ?
Mg1 O6 B6 O17 5.68(19) . . . . ?
Mg1 O6 B6 O45 -173.9(2) . . . . ?
Mg1 O9 B15 O30 10.9(2) . . . . ?
Mg1 O9 B15 O41 -165.7(2) . . . . ?
Mg1 O9 B25 O20 -67.26(16) . . . . ?
Mg1 O9 B25 O33 55.41(15) . . . . ?
Mg1 O9 B25 O38 176.07(17) . . . . ?
Mg1 O14 B7 O18 1.89(18) . . . . ?
Mg1 O14 B7 O47 -179.5(2) . . . . ?
Mg1 O14 B14 O33 -4.56(18) . . . . ?
Mg1 O14 B14 O53 171.7(2) . . . . ?
Mg2 O4 B18 O42 26.25(19) . . . . ?
Mg2 O4 B18 O52 -154.9(2) . . . . ?
Mg2 O4 B33 O13 -64.31(14) . . 1_455 . ?
Mg2 O4 B33 O21 57.64(14) . . 1_455 . ?
Mg2 O4 B33 O58 178.37(17) . . 1_455 1_455 ?
Mg2 O5 B21 O26 11.71(19) . . . . ?
Mg2 O5 B21 O43 -166.2(3) . . . . ?
Mg2 O5 B24 O15 -172.81(17) . . 2_646 . ?
Mg2 O5 B24 O55 68.13(14) . . 2_646 2_646 ?
Mg2 O5 B24 O59 -52.35(14) . . 2_646 2_646 ?
Mg2 O7 B1 O22 -58.79(15) . . . . ?
Mg2 O7 B1 O26 62.25(15) . . . . ?
Mg2 O7 B1 O29 -179.53(16) . . . . ?
Mg2 O7 B20 O13 -13.98(19) . . . . ?
Mg2 O7 B20 O40 161.8(2) . . . . ?
Mg2 O12 B3 O22 7.79(17) . . . . ?
Mg2 O12 B3 O32 -171.36(19) . . . . ?
Mg2 O12 B9 O34 6.23(18) . . . . ?
Mg2 O12 B9 O51 -174.0(2) . . . . ?
Mg2 O23 B13 O21 1.85(19) . . . . ?
Mg2 O23 B13 O46 179.8(2) . . . . ?
Mg2 O23 B28 O44 173.17(17) . . 2_646 2_646 ?
Mg2 O23 B28 O55 -57.90(15) . . 2_646 2_646 ?
Mg2 O23 B28 O61 56.38(14) . . 2_646 2_646 ?
Mg2 O25 B27 O34 -58.75(16) . . 2_646 . ?
Mg2 O25 B27 O42 62.55(16) . . 2_646 . ?
Mg2 O25 B27 O54 -178.56(17) . . 2_646 2_646 ?
Mg2 O25 B30 O56 -179.19(17) . . 2_646 2_646 ?
Mg2 O25 B30 O59 54.22(15) . . 2_646 2_646 ?
Mg2 O25 B30 O61 -62.66(14) . . 2_646 2_646 ?
O1 B8 O10 B26 -10.9(4) . . . . ?
O1 B8 O28 B2 5.5(4) . . . . ?
O1 B23 O8 B2 23.0(3) . . . . ?
O1 B23 O17 B6 14.4(3) . . . . ?
O1 B23 O30 B15 -64.0(3) . . . . ?
O2 B11 O20 B25 -18.3(4) . . . . ?
O2 B11 O31 B4 4.6(4) . . . . ?
O2 B22 O16 B4 30.2(3) . . . . ?
O2 B22 O19 B16 -55.1(3) . . . . ?
O2 B22 O27 B5 10.6(3) . . . . ?
O3 B16 O19 B22 6.9(4) . . . . ?
O3 B16 O37 B19 -13.9(4) . . . . ?
O3 B26 O10 B8 55.6(3) . . . . ?
O3 B26 O11 B19 -33.8(3) . . . . ?
O3 B26 O18 B7 -8.1(3) . . . . ?
O4 B18 O42 B27 -3.1(4) . . . 2_646 ?
O4 B18 O52 B32 -8.1(4) . . . . ?
O4 B33 O13 B20 51.7(3) . 1_455 . . ?
O4 B33 O21 B13 -2.7(3) . 1_455 . . ?
O4 B33 O58 B32 -37.8(3) . 1_455 1_455 . ?
O5 B21 O26 B1 16.3(4) . . . . ?
O5 B21 O43 B17 -8.5(4) . . . . ?
O5 B24 O15 B17 -32.9(3) . 2_646 . . ?
O5 B24 O55 B28 -72.9(2) 2_656 . . . ?
O5 B24 O59 B30 72.8(2) 2_656 . . . ?
O6 B5 O27 B22 23.0(4) . . . . ?
O6 B5 O48 B31 -3.1(4) . . . 2_755 ?
O6 B6 O17 B23 16.2(4) . . . . ?
O6 B6 O45 B31 -9.5(4) . . . 2_755 ?
O7 B1 O22 B3 10.9(3) . . . . ?
O7 B1 O26 B21 -57.1(3) . . . . ?
O7 B1 O29 B12 27.4(3) . . . . ?
O7 B20 O13 B33 -8.6(4) . . . 1_455 ?
O7 B20 O40 B12 7.4(4) . . . . ?
O8 B2 O28 B8 -2.5(4) . . . . ?
O8 B23 O17 B6 134.5(3) . . . . ?
O8 B23 O30 B15 174.0(2) . . . . ?
O9 B15 O30 B23 20.7(4) . . . . ?
O9 B15 O41 B10 -2.1(4) . . . . ?
O9 B25 O20 B11 67.6(3) . . . . ?
O9 B25 O33 B14 -0.8(3) . . . . ?
O9 B25 O38 B10 -14.9(3) . . . . ?
O10 B8 O28 B2 -174.7(3) . . . . ?
O10 B26 O11 B19 -153.7(2) . . . . ?
O10 B26 O18 B7 113.1(3) . . . . ?
O11 B19 O37 B16 7.4(4) . . . . ?
O11 B26 O18 B7 -128.6(2) . . . . ?
O12 B3 O22 B1 16.7(3) . . . . ?
O12 B3 O32 B29 -11.5(3) . . . . ?
O12 B9 O34 B27 12.3(4) . . . 2_646 ?
O12 B9 O51 B29 -19.2(3) . . . . ?
O13 B20 O40 B12 -176.6(3) . . . . ?
O13 B33 O21 B13 118.3(2) . 1_455 . . ?
O13 B33 O58 B32 -157.5(3) . 1_455 1_455 . ?
O14 B7 O18 B26 -25.2(4) . . . . ?
O14 B7 O47 B31 1.6(4) . . . . ?
O14 B14 O33 B25 -28.5(4) . . . . ?
O14 B14 O53 B31 15.3(4) . . . . ?
O15 B17 O43 B21 6.2(4) . . . . ?
O15 B24 O55 B28 167.25(19) 2_656 . . . ?
O15 B24 O59 B30 -166.31(19) 2_656 . . . ?
O16 B4 O31 B11 -4.7(4) . . . . ?
O16 B22 O19 B16 -176.5(2) . . . . ?
O16 B22 O27 B5 133.0(2) . . . . ?
O17 B6 O45 B31 170.9(3) . . . 2_755 ?
O17 B23 O30 B15 57.6(3) . . . . ?
O18 B7 O47 B31 -179.8(3) . . . . ?
O19 B16 O37 B19 168.1(3) . . . . ?
O19 B22 O27 B5 -111.2(3) . . . . ?
O20 B11 O31 B4 -174.0(3) . . . . ?
O20 B25 O33 B14 121.3(3) . . . . ?
O20 B25 O38 B10 -134.6(3) . . . . ?
O21 B13 O23 B28 170.9(2) . . . 2_646 ?
O21 B13 O46 B29 174.7(2) . . . 2_646 ?
O21 B33 O58 B32 82.2(3) . 1_455 1_455 . ?
O22 B1 O26 B21 63.5(3) . . . . ?
O22 B1 O29 B12 -93.8(2) . . . . ?
O22 B3 O32 B29 169.3(2) . . . . ?
O23 B13 O46 B29 -3.3(3) . . . 2_646 ?
O23 B28 O44 B29 19.6(3) 2_656 . . . ?
O23 B28 O55 B24 68.2(2) 2_656 . . . ?
O23 B28 O61 B30 -72.2(2) 2_656 . . . ?
O24 B4 O31 B11 172.1(3) . . . . ?
O25 B27 O34 B9 13.8(3) . 2_646 . . ?
O25 B27 O42 B18 -44.7(3) . 2_646 . . ?
O25 B27 O54 B34 -9.4(3) 2_656 . . . ?
O25 B30 O56 B34 4.1(3) 2_656 . . . ?
O25 B30 O59 B24 -74.5(2) 2_656 . . . ?
O25 B30 O61 B28 76.5(2) 2_656 . . . ?
O26 B1 O29 B12 147.6(2) . . . . ?
O26 B21 O43 B17 173.4(3) . . . . ?
O27 B5 O48 B31 176.1(3) . . . 2_755 ?
B1 O29 B12 O40 -20.0(3) . . . . ?
B1 O29 B12 O50 162.2(3) . . . . ?
O29 B12 O40 B20 1.4(4) . . . . ?
O30 B15 O41 B10 -178.8(3) . . . . ?
O32 B29 O44 B28 -153.29(19) . . . . ?
O32 B29 O46 B13 144.4(2) . . 2_656 2_656 ?
O32 B29 O51 B9 14.2(3) . . . . ?
O33 B14 O53 B31 -168.4(3) . . . . ?
O33 B25 O38 B10 105.4(3) . . . . ?
O34 B9 O51 B29 160.6(3) . . . . ?
O34 B27 O42 B18 78.3(3) . 2_646 . . ?
O34 B27 O54 B34 -132.1(2) 2_656 . . . ?
O36 B19 O37 B16 -172.1(3) . . . . ?
O38 B10 O41 B15 3.5(4) . . . . ?
O39 B17 O43 B21 -174.4(3) . . . . ?
O42 B18 O52 B32 170.9(3) . . . . ?
O42 B27 O54 B34 112.0(2) 2_656 . . . ?
O44 B28 O55 B24 -164.5(2) . . . . ?
O44 B28 O61 B30 168.63(17) . . . . ?
O44 B29 O46 B13 23.3(3) . . 2_656 2_656 ?
O44 B29 O51 B9 134.5(2) . . . . ?
O45 B31 O47 B7 127.2(3) 2_745 . . . ?
O45 B31 O48 B5 -1.0(4) . 2_755 . . ?
O45 B31 O53 B14 -138.7(3) 2_745 . . . ?
O46 B29 O51 B9 -104.0(2) 2_656 . . . ?
O47 B31 O48 B5 -122.4(3) . . 2_745 2_745 ?
O47 B31 O53 B14 -18.4(4) . . . . ?
O48 B31 O53 B14 100.5(3) 2_745 . . . ?
O52 B32 O58 B33 25.4(5) . . 1_455 1_455 ?
B24 O55 B28 O61 -44.4(2) . . . . ?
B24 O59 B30 O56 157.7(2) . . . . ?
B24 O59 B30 O61 42.8(2) . . . . ?
B27 O54 B34 O56 0.8(3) . . . . ?
B27 O54 B34 O57 -178.2(3) . . . . ?
B28 O61 B30 O56 -162.2(2) . . . . ?
B28 O61 B30 O59 -43.75(19) . . . . ?
B30 O56 B34 O54 2.1(3) . . . . ?
B30 O56 B34 O57 -178.8(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 581 electrons were 
found in a volume of 2008Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C11H41N4O1.5] per formula unit 
which account for 572 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.586 -0.077 -0.880 2007.7 581.0 '4 C11H41N4O1.5'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 2.874
_oxdiff_exptl_absorpt_empirical_full_min 0.350
