# 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 
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data_s19msh165-cpd-1
_database_code_depnum_ccdc_archive 'CCDC 2332977'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H52 B10 Mg N2'
_chemical_formula_sum            'C31 H52 B10 Mg N2'
_chemical_formula_weight         585.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4591(2)
_cell_length_b                   10.8125(3)
_cell_length_c                   15.8411(5)
_cell_angle_alpha                81.172(2)
_cell_angle_beta                 89.603(2)
_cell_angle_gamma                88.360(2)
_cell_volume                     1769.50(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11387
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9100
_cell_measurement_theta_min      4.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.148
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6323
_reflns_number_total             7070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.040
_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)+(0.0899P)²+0.2905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          
;
The hydrogen atoms pertaining to the methyl group closest to the 
magnesium centre (C15) were located and refined with 
included C-H and H...H distance restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H15A-H15B \\sim H15A-H15C \\sim H15B-H15C
 with sigma of 0.04
 C15-H15A \\sim C15-H15B \\sim C15-H15C
 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C)
3.d Boron cage BH refined with riding coordinates:
 B9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.26510(4) 0.74336(4) 0.25832(3) 0.02413(13) Uani 1 1 d . . . . .
N1 N 0.16218(10) 0.74635(10) 0.36492(6) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.16726(10) 0.61059(9) 0.21478(6) 0.0218(2) Uani 1 1 d . . . . .
C1 C -0.02565(13) 0.69720(13) 0.45793(8) 0.0290(3) Uani 1 1 d . . . . .
H1A H 0.0204 0.7422 0.4951 0.043 Uiso 1 1 calc GR . . . .
H1B H -0.0462 0.6162 0.4880 0.043 Uiso 1 1 calc GR . . . .
H1C H -0.1031 0.7429 0.4396 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.05621(12) 0.68189(11) 0.38081(8) 0.0225(2) Uani 1 1 d . . . . .
C3 C 0.01078(12) 0.59840(11) 0.32863(8) 0.0239(2) Uani 1 1 d . . . . .
H3 H -0.0638 0.5584 0.3480 0.029 Uiso 1 1 calc R . . . .
C4 C 0.05985(12) 0.56595(11) 0.25220(8) 0.0225(2) Uani 1 1 d . . . . .
C5 C -0.01826(13) 0.47650(12) 0.21022(9) 0.0286(3) Uani 1 1 d . . . . .
H5A H -0.0628 0.5220 0.1619 0.043 Uiso 1 1 calc GR . . . .
H5B H -0.0790 0.4369 0.2506 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.0376 0.4139 0.1916 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.19865(12) 0.83863(12) 0.41630(8) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.29673(13) 0.80903(13) 0.47698(8) 0.0278(3) Uani 1 1 d . . . . .
C8 C 0.33874(14) 0.90396(15) 0.51975(9) 0.0346(3) Uani 1 1 d . . . . .
H8 H 0.4025 0.8860 0.5608 0.042 Uiso 1 1 calc R . . . .
C9 C 0.28715(15) 1.02410(15) 0.50217(10) 0.0367(3) Uani 1 1 d . . . . .
H9 H 0.3171 1.0864 0.5308 0.044 Uiso 1 1 calc R . . . .
C10 C 0.19116(14) 1.05215(13) 0.44217(10) 0.0327(3) Uani 1 1 d . . . . .
H10 H 0.1574 1.1335 0.4307 0.039 Uiso 1 1 calc R . . . .
C11 C 0.14401(12) 0.96038(12) 0.39839(8) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.49526(15) 0.67213(16) 0.52011(11) 0.0414(3) Uani 1 1 d . . . . .
H12A H 0.5424 0.7178 0.4739 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.5259 0.5866 0.5300 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.5066 0.7091 0.5708 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.35380(15) 0.67678(14) 0.49730(10) 0.0371(3) Uani 1 1 d . . . . .
H13 H 0.3451 0.6369 0.4462 0.044 Uiso 1 1 calc R . . . .
C14 C 0.27852(19) 0.6003(2) 0.56921(17) 0.0718(7) Uani 1 1 d . . . . .
H14A H 0.2768 0.6426 0.6183 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.3189 0.5191 0.5840 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.1926 0.5913 0.5505 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.08995(17) 1.0048(2) 0.24129(11) 0.0515(5) Uani 1 1 d D . . . .
H15A H 0.0283(17) 1.0327(19) 0.2015(12) 0.050(6) Uiso 1 1 d D . . . .
H15B H 0.131(3) 0.935(2) 0.227(2) 0.112(12) Uiso 1 1 d D . . . .
H15C H 0.155(2) 1.061(2) 0.234(2) 0.122(13) Uiso 1 1 d D . . . .
C16 C 0.03830(13) 0.99178(13) 0.33230(9) 0.0297(3) Uani 1 1 d . . . . .
H16 H -0.0201 0.9216 0.3398 0.036 Uiso 1 1 calc R . . . .
C17 C -0.04033(15) 1.10937(15) 0.34278(12) 0.0407(3) Uani 1 1 d . . . . .
H17A H -0.0696 1.1036 0.4008 0.061 Uiso 1 1 calc GR . . . .
H17B H -0.1126 1.1171 0.3051 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.0117 1.1814 0.3290 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.20948(12) 0.56978(11) 0.13673(8) 0.0230(2) Uani 1 1 d . . . . .
C19 C 0.30728(13) 0.47674(12) 0.14053(9) 0.0266(3) Uani 1 1 d . . . . .
C20 C 0.34986(14) 0.44076(13) 0.06400(10) 0.0328(3) Uani 1 1 d . . . . .
H20 H 0.4128 0.3780 0.0652 0.039 Uiso 1 1 calc R . . . .
C21 C 0.30009(15) 0.49684(15) -0.01346(9) 0.0370(3) Uani 1 1 d . . . . .
H21 H 0.3290 0.4711 -0.0638 0.044 Uiso 1 1 calc R . . . .
C22 C 0.20745(14) 0.59116(14) -0.01647(9) 0.0331(3) Uani 1 1 d . . . . .
H22 H 0.1764 0.6299 -0.0691 0.040 Uiso 1 1 calc R . . . .
C23 C 0.15991(12) 0.62915(12) 0.05811(8) 0.0259(3) Uani 1 1 d . . . . .
C24 C 0.50350(16) 0.36998(18) 0.21771(11) 0.0460(4) Uani 1 1 d . . . . .
H24A H 0.5047 0.3002 0.1868 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.5385 0.3439 0.2737 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.5538 0.4357 0.1877 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.36610(14) 0.41784(13) 0.22565(9) 0.0317(3) Uani 1 1 d . . . . .
H25 H 0.3675 0.4832 0.2622 0.038 Uiso 1 1 calc R . . . .
C26 C 0.28430(18) 0.31282(17) 0.27102(13) 0.0515(4) Uani 1 1 d . . . . .
H26A H 0.2040 0.3474 0.2874 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.3281 0.2716 0.3210 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.2694 0.2534 0.2332 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.13209(15) 0.86083(14) 0.04652(10) 0.0357(3) Uani 1 1 d . . . . .
H27A H 0.1930 0.8564 0.0920 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.0712 0.9279 0.0502 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.1759 0.8758 -0.0074 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.06241(13) 0.73715(13) 0.05406(8) 0.0281(3) Uani 1 1 d . . . . .
H28 H 0.0146 0.7266 0.1080 0.034 Uiso 1 1 calc R . . . .
C29 C -0.03397(16) 0.74217(16) -0.01870(11) 0.0425(4) Uani 1 1 d . . . . .
H29A H 0.0092 0.7624 -0.0725 0.064 Uiso 1 1 calc GR . . . .
H29B H -0.0989 0.8051 -0.0134 0.064 Uiso 1 1 calc GR . . . .
H29C H -0.0727 0.6622 -0.0159 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.44152(12) 0.82580(12) 0.21665(8) 0.0255(3) Uani 1 1 d . . . . .
C31 C 0.48080(12) 0.90060(13) 0.12064(8) 0.0282(3) Uani 1 1 d . . . . .
H31 H 0.4121(17) 0.9146(17) 0.0817(12) 0.032(4) Uiso 1 1 d . . . . .
B1 B 0.47010(14) 0.98380(15) 0.20300(10) 0.0298(3) Uani 1 1 d . . . . .
H1 H 0.3912(19) 1.0490(19) 0.2031(13) 0.045(5) Uiso 1 1 d . . . . .
B2 B 0.53385(15) 0.88201(16) 0.29063(10) 0.0299(3) Uani 1 1 d . . . . .
H2 H 0.4937(18) 0.8835(19) 0.3507(13) 0.045(5) Uiso 1 1 d . . . . .
B3 B 0.57197(15) 0.73724(15) 0.25686(11) 0.0320(3) Uani 1 1 d . . . . .
H3A H 0.5540(18) 0.6499(19) 0.2996(13) 0.043(5) Uiso 1 1 d . . . . .
B4 B 0.53230(15) 0.74977(15) 0.14770(10) 0.0301(3) Uani 1 1 d . . . . .
H4 H 0.4878(18) 0.6795(19) 0.1201(13) 0.043(5) Uiso 1 1 d . . . . .
B5 B 0.63162(15) 0.86528(17) 0.08957(10) 0.0329(3) Uani 1 1 d . . . . .
H5 H 0.6448(19) 0.864(2) 0.0246(14) 0.048(5) Uiso 1 1 d . . . . .
B6 B 0.59299(15) 1.01056(16) 0.12433(11) 0.0323(3) Uani 1 1 d . . . . .
H6 H 0.587(2) 1.094(2) 0.0808(14) 0.052(6) Uiso 1 1 d . . . . .
B7 B 0.63155(15) 0.99828(16) 0.23382(11) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.658(2) 1.078(2) 0.2583(14) 0.051(6) Uiso 1 1 d . . . . .
B8 B 0.69556(15) 0.84348(17) 0.26762(11) 0.0335(3) Uani 1 1 d . . . . .
H8A H 0.7624(18) 0.8247(18) 0.3155(13) 0.041(5) Uiso 1 1 d . . . . .
B9 B 0.69468(15) 0.76076(17) 0.17809(11) 0.0350(3) Uani 1 1 d . . . . .
H9A H 0.7670 0.6876 0.1700 0.042 Uiso 1 1 calc R . . . .
B10 B 0.73187(14) 0.92302(16) 0.16371(11) 0.0322(3) Uani 1 1 d . . . . .
H10A H 0.826(2) 0.953(2) 0.1469(13) 0.049(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0001(11) . ?
Mg1 N2 1.9954(11) . ?
Mg1 C30 2.1288(13) . ?
N1 C2 1.3282(16) . ?
N1 C6 1.4419(15) . ?
N2 C4 1.3343(16) . ?
N2 C18 1.4377(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5140(16) . ?
C2 C3 1.4083(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.4014(17) . ?
C4 C5 1.5150(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4068(19) . ?
C6 C11 1.4088(19) . ?
C7 C8 1.3961(19) . ?
C7 C13 1.522(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3974(18) . ?
C11 C16 1.5229(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.523(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.528(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.917(14) . ?
C15 H15B 0.917(15) . ?
C15 H15C 0.917(15) . ?
C15 C16 1.524(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.5243(19) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.4090(18) . ?
C18 C23 1.4058(18) . ?
C19 C20 1.3951(19) . ?
C19 C25 1.5258(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3931(18) . ?
C23 C28 1.5223(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.524(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.528(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.5295(19) . ?
C28 H28 0.9800 . ?
C28 C29 1.5301(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.6640(18) . ?
C30 B1 1.723(2) . ?
C30 B2 1.7156(19) . ?
C30 B3 1.713(2) . ?
C30 B4 1.7282(19) . ?
C31 H31 0.943(19) . ?
C31 B1 1.696(2) . ?
C31 B4 1.695(2) . ?
C31 B5 1.700(2) . ?
C31 B6 1.702(2) . ?
B1 H1 1.07(2) . ?
B1 B2 1.756(2) . ?
B1 B6 1.782(2) . ?
B1 B7 1.779(2) . ?
B2 H2 1.04(2) . ?
B2 B3 1.765(2) . ?
B2 B7 1.774(2) . ?
B2 B8 1.779(2) . ?
B3 H3A 1.09(2) . ?
B3 B4 1.765(2) . ?
B3 B8 1.780(2) . ?
B3 B9 1.780(2) . ?
B4 H4 1.05(2) . ?
B4 B5 1.787(2) . ?
B4 B9 1.781(2) . ?
B5 H5 1.04(2) . ?
B5 B6 1.778(2) . ?
B5 B9 1.778(2) . ?
B5 B10 1.774(2) . ?
B6 H6 1.05(2) . ?
B6 B7 1.768(2) . ?
B6 B10 1.774(2) . ?
B7 H7 1.04(2) . ?
B7 B8 1.789(2) . ?
B7 B10 1.791(2) . ?
B8 H8A 1.03(2) . ?
B8 B9 1.789(2) . ?
B8 B10 1.780(2) . ?
B9 H9A 1.1000 . ?
B9 B10 1.788(2) . ?
B10 H10A 1.06(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
N1 Mg1 C30 131.90(5) . . ?
N2 Mg1 N1 96.45(4) . . ?
N2 Mg1 C30 130.65(5) . . ?
C2 N1 Mg1 122.36(8) . . ?
C2 N1 C6 121.71(10) . . ?
C6 N1 Mg1 115.17(8) . . ?
C4 N2 Mg1 122.12(8) . . ?
C4 N2 C18 119.51(10) . . ?
C18 N2 Mg1 118.19(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.41(11) . . ?
N1 C2 C3 123.96(11) . . ?
C3 C2 C1 115.62(11) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 C2 130.38(11) . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 124.21(11) . . ?
N2 C4 C5 119.52(11) . . ?
C3 C4 C5 116.25(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.40(11) . . ?
C7 C6 C11 121.46(11) . . ?
C11 C6 N1 118.83(11) . . ?
C6 C7 C13 121.27(12) . . ?
C8 C7 C6 118.11(13) . . ?
C8 C7 C13 120.61(13) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.11(13) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.24(13) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.12(14) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C16 121.12(11) . . ?
C10 C11 C6 117.96(12) . . ?
C10 C11 C16 120.91(12) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 113.73(13) . . ?
C7 C13 H13 107.6 . . ?
C7 C13 C14 110.34(15) . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 109.85(14) . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109(2) . . ?
H15A C15 H15C 107(2) . . ?
H15B C15 H15C 100(2) . . ?
C16 C15 H15A 112.3(13) . . ?
C16 C15 H15B 116(2) . . ?
C16 C15 H15C 111(2) . . ?
C11 C16 C15 112.02(11) . . ?
C11 C16 H16 107.3 . . ?
C11 C16 C17 113.56(12) . . ?
C15 C16 H16 107.3 . . ?
C15 C16 C17 109.02(14) . . ?
C17 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.73(11) . . ?
C23 C18 N2 119.83(11) . . ?
C23 C18 C19 121.27(11) . . ?
C18 C19 C25 121.10(11) . . ?
C20 C19 C18 118.07(13) . . ?
C20 C19 C25 120.83(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.08(13) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.23(13) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.03(13) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C28 120.98(11) . . ?
C22 C23 C18 118.26(12) . . ?
C22 C23 C28 120.67(12) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 H25 107.2 . . ?
C19 C25 C26 111.41(13) . . ?
C24 C25 C19 113.48(12) . . ?
C24 C25 H25 107.2 . . ?
C24 C25 C26 109.92(13) . . ?
C26 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 109.51(11) . . ?
C23 C28 H28 107.8 . . ?
C23 C28 C29 113.57(12) . . ?
C27 C28 H28 107.8 . . ?
C27 C28 C29 110.10(12) . . ?
C29 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Mg1 128.91(8) . . ?
C31 C30 B1 60.07(8) . . ?
C31 C30 B2 107.70(10) . . ?
C31 C30 B3 107.82(10) . . ?
C31 C30 B4 59.91(8) . . ?
B1 C30 Mg1 125.08(9) . . ?
B1 C30 B4 111.84(10) . . ?
B2 C30 Mg1 118.02(8) . . ?
B2 C30 B1 61.42(9) . . ?
B2 C30 B4 112.16(10) . . ?
B3 C30 Mg1 112.81(9) . . ?
B3 C30 B1 112.07(10) . . ?
B3 C30 B2 61.95(9) . . ?
B3 C30 B4 61.71(9) . . ?
B4 C30 Mg1 116.41(8) . . ?
C30 C31 H31 114.2(11) . . ?
C30 C31 B1 61.70(8) . . ?
C30 C31 B4 61.93(8) . . ?
C30 C31 B5 113.55(11) . . ?
C30 C31 B6 113.16(10) . . ?
B1 C31 H31 114.7(11) . . ?
B1 C31 B5 115.71(11) . . ?
B1 C31 B6 63.29(9) . . ?
B4 C31 H31 116.0(11) . . ?
B4 C31 B1 114.94(11) . . ?
B4 C31 B5 63.55(9) . . ?
B4 C31 B6 115.71(11) . . ?
B5 C31 H31 122.1(11) . . ?
B5 C31 B6 63.02(9) . . ?
B6 C31 H31 121.3(11) . . ?
C30 B1 H1 119.3(11) . . ?
C30 B1 B2 59.08(8) . . ?
C30 B1 B6 106.50(11) . . ?
C30 B1 B7 106.53(11) . . ?
C31 B1 C30 58.23(8) . . ?
C31 B1 H1 117.5(11) . . ?
C31 B1 B2 104.45(11) . . ?
C31 B1 B6 58.51(9) . . ?
C31 B1 B7 104.31(11) . . ?
B2 B1 H1 127.5(11) . . ?
B2 B1 B6 107.62(11) . . ?
B2 B1 B7 60.25(9) . . ?
B6 B1 H1 120.4(11) . . ?
B7 B1 H1 129.2(11) . . ?
B7 B1 B6 59.52(9) . . ?
C30 B2 B1 59.50(8) . . ?
C30 B2 H2 116.9(11) . . ?
C30 B2 B3 58.95(8) . . ?
C30 B2 B7 107.06(11) . . ?
C30 B2 B8 106.63(11) . . ?
B1 B2 H2 118.8(11) . . ?
B1 B2 B3 108.08(11) . . ?
B1 B2 B7 60.51(9) . . ?
B1 B2 B8 108.79(11) . . ?
B3 B2 H2 119.7(11) . . ?
B3 B2 B7 108.70(11) . . ?
B3 B2 B8 60.30(9) . . ?
B7 B2 H2 126.2(11) . . ?
B7 B2 B8 60.48(9) . . ?
B8 B2 H2 126.8(11) . . ?
C30 B3 B2 59.10(8) . . ?
C30 B3 H3A 117.3(10) . . ?
C30 B3 B4 59.57(8) . . ?
C30 B3 B8 106.70(11) . . ?
C30 B3 B9 106.96(11) . . ?
B2 B3 H3A 119.6(11) . . ?
B2 B3 B4 108.12(11) . . ?
B2 B3 B8 60.25(9) . . ?
B2 B3 B9 108.51(11) . . ?
B4 B3 H3A 119.3(11) . . ?
B4 B3 B8 108.59(11) . . ?
B4 B3 B9 60.30(9) . . ?
B8 B3 H3A 126.3(10) . . ?
B8 B3 B9 60.35(9) . . ?
B9 B3 H3A 126.1(10) . . ?
C30 B4 B3 58.72(8) . . ?
C30 B4 H4 117.3(11) . . ?
C30 B4 B5 106.31(11) . . ?
C30 B4 B9 106.27(11) . . ?
C31 B4 C30 58.16(8) . . ?
C31 B4 B3 104.13(11) . . ?
C31 B4 H4 119.1(11) . . ?
C31 B4 B5 58.36(9) . . ?
C31 B4 B9 104.27(11) . . ?
B3 B4 H4 124.5(11) . . ?
B3 B4 B5 107.70(11) . . ?
B3 B4 B9 60.26(9) . . ?
B5 B4 H4 123.7(11) . . ?
B9 B4 H4 129.8(11) . . ?
B9 B4 B5 59.78(9) . . ?
C31 B5 B4 58.09(8) . . ?
C31 B5 H5 116.1(11) . . ?
C31 B5 B6 58.55(9) . . ?
C31 B5 B9 104.17(11) . . ?
C31 B5 B10 104.35(11) . . ?
B4 B5 H5 118.1(12) . . ?
B6 B5 B4 107.53(10) . . ?
B6 B5 H5 118.5(12) . . ?
B6 B5 B9 108.17(11) . . ?
B9 B5 B4 59.92(9) . . ?
B9 B5 H5 129.3(12) . . ?
B10 B5 B4 108.04(11) . . ?
B10 B5 H5 129.7(11) . . ?
B10 B5 B6 59.93(9) . . ?
B10 B5 B9 60.43(9) . . ?
C31 B6 B1 58.20(8) . . ?
C31 B6 B5 58.44(9) . . ?
C31 B6 H6 118.8(12) . . ?
C31 B6 B7 104.55(11) . . ?
C31 B6 B10 104.27(11) . . ?
B1 B6 H6 117.3(12) . . ?
B5 B6 B1 107.72(11) . . ?
B5 B6 H6 121.2(12) . . ?
B7 B6 B1 60.14(9) . . ?
B7 B6 B5 108.69(12) . . ?
B7 B6 H6 125.5(12) . . ?
B7 B6 B10 60.76(9) . . ?
B10 B6 B1 108.33(11) . . ?
B10 B6 B5 59.94(9) . . ?
B10 B6 H6 128.6(12) . . ?
B1 B7 H7 119.6(12) . . ?
B1 B7 B8 107.32(11) . . ?
B1 B7 B10 107.73(11) . . ?
B2 B7 B1 59.25(9) . . ?
B2 B7 H7 123.0(12) . . ?
B2 B7 B8 59.89(9) . . ?
B2 B7 B10 107.32(11) . . ?
B6 B7 B1 60.34(9) . . ?
B6 B7 B2 107.48(11) . . ?
B6 B7 H7 119.5(12) . . ?
B6 B7 B8 107.52(11) . . ?
B6 B7 B10 59.79(9) . . ?
B8 B7 H7 125.0(12) . . ?
B8 B7 B10 59.62(9) . . ?
B10 B7 H7 122.9(12) . . ?
B2 B8 B3 59.45(9) . . ?
B2 B8 B7 59.63(9) . . ?
B2 B8 H8A 121.0(11) . . ?
B2 B8 B9 107.46(11) . . ?
B2 B8 B10 107.60(11) . . ?
B3 B8 B7 107.35(11) . . ?
B3 B8 H8A 121.3(11) . . ?
B3 B8 B9 59.83(9) . . ?
B3 B8 B10 107.64(11) . . ?
B7 B8 H8A 121.8(11) . . ?
B9 B8 B7 108.18(11) . . ?
B9 B8 H8A 122.4(11) . . ?
B10 B8 B7 60.24(9) . . ?
B10 B8 H8A 123.0(11) . . ?
B10 B8 B9 60.11(10) . . ?
B3 B9 B4 59.43(9) . . ?
B3 B9 B8 59.82(9) . . ?
B3 B9 H9A 122.2 . . ?
B3 B9 B10 107.31(11) . . ?
B4 B9 B8 107.48(11) . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B10 107.74(11) . . ?
B5 B9 B3 107.46(11) . . ?
B5 B9 B4 60.30(9) . . ?
B5 B9 B8 107.44(12) . . ?
B5 B9 H9A 121.9 . . ?
B5 B9 B10 59.68(9) . . ?
B8 B9 H9A 122.1 . . ?
B10 B9 B8 59.69(9) . . ?
B10 B9 H9A 122.1 . . ?
B5 B10 B7 107.78(11) . . ?
B5 B10 B8 108.02(11) . . ?
B5 B10 B9 59.89(10) . . ?
B5 B10 H10A 121.5(11) . . ?
B6 B10 B5 60.13(10) . . ?
B6 B10 B7 59.44(9) . . ?
B6 B10 B8 107.65(11) . . ?
B6 B10 B9 107.90(11) . . ?
B6 B10 H10A 122.4(11) . . ?
B7 B10 H10A 122.3(11) . . ?
B8 B10 B7 60.14(9) . . ?
B8 B10 B9 60.20(10) . . ?
B8 B10 H10A 121.6(11) . . ?
B9 B10 B7 108.16(11) . . ?
B9 B10 H10A 121.0(11) . . ?

####################################################################### 
# 
# 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_s23msh75-cpd-5
_database_code_depnum_ccdc_archive 'CCDC 2332981'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H31 Ag B10 N2'
_chemical_formula_sum            'C13 H31 Ag B10 N2'
_chemical_formula_weight         431.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.1557(3)
_cell_length_b                   9.8409(4)
_cell_length_c                   11.6235(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.091(3)
_cell_angle_gamma                90
_cell_volume                     1047.09(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4471
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8100
_cell_measurement_theta_min      4.8230
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    7.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.412
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2037
_reflns_number_total             2230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.083
_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)+(0.0567P)²+1.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1080
_refine_special_details          
;
The asymmetric unit equates to half of a molecule. The remainder 
is generated by a crystallographic mirror on which Ag1, B3 and 
B6 plus all carbons barring C5 and C9 are located. The hydrogens 
attached to C6 and C7 were located and refined at a distance of 
0.98 Å from the parent atoms. Two of these hydrogens (H6a and H7a) 
are also coincident with the mirror plane, as are the hydrogen atoms 
attached to C4, C8, C13, B3 and B6. The C13 bound hydrogen was also 
located, and refined as per those attached to C6 and C7. The larger 
than expected difference map maxima lie at chemically insignificant 
distances from the silver centre. These artifacts reflect the 
presence of a small passenger on the main sample that gives rise 
to approximately 6% of the diffraction. Efforts to address this 
during integration served to degrade the data and, hence, a twin 
integration was abandoned. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-H7B = C7-H7A = C6-H6A = C6-H6B
 0.98 with sigma of 0.005
 C13-H13
 0.98 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C)
3.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5), B6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.40247(4) 0.750000 0.50670(3) 0.03164(15) Uani 1 2 d S T P . .
N1 N 0.5538(5) 0.750000 0.7539(3) 0.0270(9) Uani 1 2 d S T P . .
N2 N 0.7070(5) 0.750000 0.6177(3) 0.0272(9) Uani 1 2 d S T P . .
C1 C 0.5632(6) 0.750000 0.6373(4) 0.0295(11) Uani 1 2 d S T P . .
C2 C 0.7893(6) 0.750000 0.7197(4) 0.0279(10) Uani 1 2 d S T P . .
C3 C 0.6932(6) 0.750000 0.8059(4) 0.0271(10) Uani 1 2 d S T P . .
C4 C 0.7732(6) 0.750000 0.5014(4) 0.0274(10) Uani 1 2 d S T P . .
H4 H 0.881774 0.750001 0.512780 0.033 Uiso 1 2 calc R U P . .
C5 C 0.7325(4) 0.6210(4) 0.4364(3) 0.0333(8) Uani 1 1 d . . . . .
H5A H 0.761673 0.541656 0.482315 0.050 Uiso 1 1 calc R U . . .
H5B H 0.782942 0.619248 0.362801 0.050 Uiso 1 1 calc R U . . .
H5C H 0.626691 0.618949 0.422211 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9520(6) 0.750000 0.7228(5) 0.0325(11) Uani 1 2 d DS T P . .
H6A H 0.988(7) 0.750000 0.803(2) 0.042(18) Uiso 1 2 d DS . P . .
H6B H 0.992(5) 0.831(3) 0.685(4) 0.045(13) Uiso 1 1 d D . . . .
C7 C 0.7169(6) 0.750000 0.9335(4) 0.0342(12) Uani 1 2 d DS T P . .
H7A H 0.821(2) 0.750000 0.956(6) 0.05(2) Uiso 1 2 d DS . P . .
H7B H 0.667(5) 0.828(4) 0.968(4) 0.060(16) Uiso 1 1 d D . . . .
C8 C 0.4156(6) 0.750000 0.8175(4) 0.0275(10) Uani 1 2 d S T P . .
H8 H 0.441565 0.750000 0.901425 0.033 Uiso 1 2 calc R U P . .
C9 C 0.3295(4) 0.6216(4) 0.7929(3) 0.0341(8) Uani 1 1 d . . . . .
H9A H 0.295101 0.621941 0.712543 0.051 Uiso 1 1 calc R U . . .
H9B H 0.245491 0.617319 0.843762 0.051 Uiso 1 1 calc R U . . .
H9C H 0.392238 0.542244 0.806471 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2797(6) 0.750000 0.3501(4) 0.0287(10) Uani 1 2 d S T P . .
C13 C 0.3929(7) 0.750000 0.2339(5) 0.0399(13) Uani 1 2 d DS T P . .
H13 H 0.4988(15) 0.750000 0.249(6) 0.046(19) Uiso 1 2 d DS . P . .
B1 B 0.2894(4) 0.6099(4) 0.2650(3) 0.0276(8) Uani 1 1 d . . . . .
H1 H 0.342386 0.513643 0.295825 0.033 Uiso 1 1 calc R U . . .
B2 B 0.1228(5) 0.6604(5) 0.3203(3) 0.0312(9) Uani 1 1 d . . . . .
H2 H 0.063807 0.600487 0.386813 0.037 Uiso 1 1 calc R U . . .
B3 B 0.0287(7) 0.750000 0.2075(5) 0.0310(12) Uani 1 2 d S T P . .
H3 H -0.093357 0.750000 0.198908 0.037 Uiso 1 2 calc R U P . .
B4 B 0.1343(5) 0.6039(5) 0.1747(3) 0.0308(8) Uani 1 1 d . . . . .
H4A H 0.082231 0.506828 0.144660 0.037 Uiso 1 1 calc R U . . .
B5 B 0.3058(5) 0.6597(5) 0.1218(3) 0.0311(9) Uani 1 1 d . . . . .
H5 H 0.367611 0.599374 0.057032 0.037 Uiso 1 1 calc R U . . .
B6 B 0.1429(7) 0.750000 0.0842(5) 0.0303(12) Uani 1 2 d S T P . .
H6 H 0.096705 0.750000 -0.005682 0.036 Uiso 1 2 calc R U 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
Ag1 C1 2.094(5) . ?
Ag1 C12 2.120(5) . ?
N1 C1 1.360(6) . ?
N1 C3 1.401(6) . ?
N1 C8 1.478(6) . ?
N2 C1 1.340(7) . ?
N2 C2 1.393(6) . ?
N2 C4 1.492(6) . ?
C2 C3 1.346(7) . ?
C2 C6 1.489(7) . ?
C3 C7 1.495(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.520(5) 4_575 ?
C4 C5 1.520(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.980(5) . ?
C6 H6B 0.979(5) 4_575 ?
C6 H6B 0.979(5) . ?
C7 H7A 0.980(5) . ?
C7 H7B 0.979(5) . ?
C7 H7B 0.979(5) 4_575 ?
C8 H8 1.0000 . ?
C8 C9 1.514(5) 4_575 ?
C8 C9 1.514(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C13 1.718(8) . ?
C12 B1 1.701(5) . ?
C12 B1 1.701(5) 4_575 ?
C12 B2 1.715(6) . ?
C12 B2 1.715(6) 4_575 ?
C13 H13 0.982(5) . ?
C13 B1 1.716(6) . ?
C13 B1 1.716(6) 4_575 ?
C13 B5 1.756(6) . ?
C13 B5 1.756(6) 4_575 ?
B1 H1 1.1200 . ?
B1 B2 1.738(6) . ?
B1 B4 1.750(6) . ?
B1 B5 1.744(6) . ?
B2 B2 1.763(9) 4_575 ?
B2 H2 1.1200 . ?
B2 B3 1.787(6) . ?
B2 B4 1.787(6) . ?
B3 H3 1.1200 . ?
B3 B4 1.779(6) 4_575 ?
B3 B4 1.779(6) . ?
B3 B6 1.790(8) . ?
B4 H4A 1.1200 . ?
B4 B5 1.784(6) . ?
B4 B6 1.784(6) . ?
B5 B5 1.778(9) 4_575 ?
B5 H5 1.1200 . ?
B5 B6 1.783(7) . ?
B6 H6 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C12 167.3(2) . . ?
C1 N1 C3 110.8(4) . . ?
C1 N1 C8 124.7(4) . . ?
C3 N1 C8 124.5(4) . . ?
C1 N2 C2 111.9(4) . . ?
C1 N2 C4 124.8(4) . . ?
C2 N2 C4 123.3(4) . . ?
N1 C1 Ag1 131.7(4) . . ?
N2 C1 Ag1 123.8(4) . . ?
N2 C1 N1 104.5(4) . . ?
N2 C2 C6 123.0(5) . . ?
C3 C2 N2 106.4(4) . . ?
C3 C2 C6 130.6(5) . . ?
N1 C3 C7 122.8(5) . . ?
C2 C3 N1 106.4(4) . . ?
C2 C3 C7 130.8(5) . . ?
N2 C4 H4 107.4 . . ?
N2 C4 C5 110.5(3) . . ?
N2 C4 C5 110.5(3) . 4_575 ?
C5 C4 H4 107.4 4_575 . ?
C5 C4 H4 107.4 . . ?
C5 C4 C5 113.3(4) . 4_575 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 110(4) . . ?
C2 C6 H6B 112(3) . . ?
C2 C6 H6B 112(3) . 4_575 ?
H6A C6 H6B 107(4) . . ?
H6A C6 H6B 107(4) . 4_575 ?
H6B C6 H6B 108(6) . 4_575 ?
C3 C7 H7A 113(5) . . ?
C3 C7 H7B 110(3) . . ?
C3 C7 H7B 110(3) . 4_575 ?
H7A C7 H7B 110(4) . . ?
H7A C7 H7B 110(4) . 4_575 ?
H7B C7 H7B 103(7) . 4_575 ?
N1 C8 H8 107.3 . . ?
N1 C8 C9 110.7(3) . . ?
N1 C8 C9 110.7(3) . 4_575 ?
C9 C8 H8 107.3 4_575 . ?
C9 C8 H8 107.3 . . ?
C9 C8 C9 113.2(4) 4_575 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C12 Ag1 110.9(3) . . ?
B1 C12 Ag1 117.8(2) . . ?
B1 C12 Ag1 117.8(2) 4_575 . ?
B1 C12 C13 60.2(2) 4_575 . ?
B1 C12 C13 60.2(2) . . ?
B1 C12 B1 108.4(4) 4_575 . ?
B1 C12 B2 61.2(2) . . ?
B1 C12 B2 110.6(3) . 4_575 ?
B1 C12 B2 110.6(3) 4_575 . ?
B1 C12 B2 61.2(2) 4_575 4_575 ?
B2 C12 Ag1 127.0(3) 4_575 . ?
B2 C12 Ag1 127.0(3) . . ?
B2 C12 C13 110.9(3) . . ?
B2 C12 C13 110.9(3) 4_575 . ?
B2 C12 B2 61.8(4) 4_575 . ?
C12 C13 H13 118(4) . . ?
C12 C13 B5 108.2(4) . 4_575 ?
C12 C13 B5 108.2(4) . . ?
B1 C13 C12 59.4(2) . . ?
B1 C13 C12 59.4(2) 4_575 . ?
B1 C13 H13 120.7(16) 4_575 . ?
B1 C13 H13 120.7(16) . . ?
B1 C13 B1 107.0(4) 4_575 . ?
B1 C13 B5 60.3(2) 4_575 4_575 ?
B1 C13 B5 60.3(2) . . ?
B1 C13 B5 108.6(4) 4_575 . ?
B1 C13 B5 108.6(4) . 4_575 ?
B5 C13 H13 124(3) . . ?
B5 C13 H13 124(3) 4_575 . ?
B5 C13 B5 60.8(4) 4_575 . ?
C12 B1 C13 60.4(3) . . ?
C12 B1 H1 121.8 . . ?
C12 B1 B2 59.8(3) . . ?
C12 B1 B4 109.0(3) . . ?
C12 B1 B5 109.5(3) . . ?
C13 B1 H1 120.6 . . ?
C13 B1 B2 109.9(3) . . ?
C13 B1 B4 110.2(3) . . ?
C13 B1 B5 61.0(3) . . ?
B2 B1 H1 120.1 . . ?
B2 B1 B4 61.6(2) . . ?
B2 B1 B5 111.4(3) . . ?
B4 B1 H1 120.3 . . ?
B5 B1 H1 119.9 . . ?
B5 B1 B4 61.4(2) . . ?
C12 B2 B1 59.0(2) . . ?
C12 B2 B2 59.08(18) . 4_575 ?
C12 B2 H2 123.0 . . ?
C12 B2 B3 106.6(3) . . ?
C12 B2 B4 106.7(3) . . ?
B1 B2 B2 106.6(2) . 4_575 ?
B1 B2 H2 122.9 . . ?
B1 B2 B3 106.5(3) . . ?
B1 B2 B4 59.5(2) . . ?
B2 B2 H2 121.8 4_575 . ?
B2 B2 B3 60.45(17) 4_575 . ?
B2 B2 B4 108.2(2) 4_575 . ?
B3 B2 H2 122.3 . . ?
B4 B2 H2 121.9 . . ?
B4 B2 B3 59.7(2) . . ?
B2 B3 B2 59.1(3) 4_575 . ?
B2 B3 H3 122.1 . . ?
B2 B3 H3 122.1 4_575 . ?
B2 B3 B6 107.8(4) . . ?
B2 B3 B6 107.8(4) 4_575 . ?
B4 B3 B2 60.1(2) 4_575 4_575 ?
B4 B3 B2 107.4(4) 4_575 . ?
B4 B3 B2 107.4(4) . 4_575 ?
B4 B3 B2 60.1(2) . . ?
B4 B3 H3 121.8 4_575 . ?
B4 B3 H3 121.8 . . ?
B4 B3 B4 107.9(4) 4_575 . ?
B4 B3 B6 60.0(2) 4_575 . ?
B4 B3 B6 60.0(2) . . ?
B6 B3 H3 121.7 . . ?
B1 B4 B2 58.9(2) . . ?
B1 B4 B3 106.4(3) . . ?
B1 B4 H4A 123.5 . . ?
B1 B4 B5 59.1(2) . . ?
B1 B4 B6 106.4(3) . . ?
B2 B4 H4A 121.9 . . ?
B3 B4 B2 60.2(3) . . ?
B3 B4 H4A 121.7 . . ?
B3 B4 B5 108.1(3) . . ?
B3 B4 B6 60.3(3) . . ?
B5 B4 B2 107.4(3) . . ?
B5 B4 H4A 121.8 . . ?
B5 B4 B6 60.0(3) . . ?
B6 B4 B2 108.1(3) . . ?
B6 B4 H4A 121.8 . . ?
C13 B5 B4 106.9(3) . . ?
C13 B5 B5 59.59(18) . 4_575 ?
C13 B5 H5 122.6 . . ?
C13 B5 B6 107.1(3) . . ?
B1 B5 C13 58.7(2) . . ?
B1 B5 B4 59.5(2) . . ?
B1 B5 B5 106.3(2) . 4_575 ?
B1 B5 H5 123.1 . . ?
B1 B5 B6 106.6(3) . . ?
B4 B5 H5 121.8 . . ?
B5 B5 B4 107.9(2) 4_575 . ?
B5 B5 H5 122.0 4_575 . ?
B5 B5 B6 60.10(18) 4_575 . ?
B6 B5 B4 60.0(2) . . ?
B6 B5 H5 122.0 . . ?
B3 B6 H6 122.1 . . ?
B4 B6 B3 59.7(2) 4_575 . ?
B4 B6 B3 59.7(2) . . ?
B4 B6 B4 107.4(4) 4_575 . ?
B4 B6 H6 122.0 4_575 . ?
B4 B6 H6 122.0 . . ?
B5 B6 B3 107.6(3) 4_575 . ?
B5 B6 B3 107.6(3) . . ?
B5 B6 B4 107.7(3) . 4_575 ?
B5 B6 B4 107.7(3) 4_575 . ?
B5 B6 B4 60.0(2) 4_575 4_575 ?
B5 B6 B4 60.0(2) . . ?
B5 B6 B5 59.8(4) . 4_575 ?
B5 B6 H6 121.9 . . ?
B5 B6 H6 121.9 4_575 . ?

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
Ag1 C12 C13 B1 -110.9(2) . . . 4_575 ?
Ag1 C12 C13 B1 110.9(2) . . . . ?
Ag1 C12 C13 B5 -147.8(2) . . . 4_575 ?
Ag1 C12 C13 B5 147.8(2) . . . . ?
Ag1 C12 B1 C13 -99.4(4) . . . . ?
Ag1 C12 B1 B2 119.1(3) . . . . ?
Ag1 C12 B1 B4 157.6(3) . . . . ?
Ag1 C12 B1 B5 -136.9(3) . . . . ?
Ag1 C12 B2 B1 -104.6(3) . . . . ?
Ag1 C12 B2 B2 116.8(3) . . . 4_575 ?
Ag1 C12 B2 B3 155.7(2) . . . . ?
Ag1 C12 B2 B4 -141.7(3) . . . . ?
N2 C2 C3 N1 0.000(1) . . . . ?
N2 C2 C3 C7 180.000(2) . . . . ?
C1 N1 C3 C2 0.000(1) . . . . ?
C1 N1 C3 C7 180.000(1) . . . . ?
C1 N1 C8 C9 -63.2(3) . . . 4_575 ?
C1 N1 C8 C9 63.2(3) . . . . ?
C1 N2 C2 C3 0.000(1) . . . . ?
C1 N2 C2 C6 180.000(1) . . . . ?
C1 N2 C4 C5 63.1(3) . . . 4_575 ?
C1 N2 C4 C5 -63.1(3) . . . . ?
C2 N2 C1 Ag1 180.000(1) . . . . ?
C2 N2 C1 N1 0.000(1) . . . . ?
C2 N2 C4 C5 116.9(3) . . . . ?
C2 N2 C4 C5 -116.9(3) . . . 4_575 ?
C3 N1 C1 Ag1 180.000(1) . . . . ?
C3 N1 C1 N2 0.000(1) . . . . ?
C3 N1 C8 C9 -116.8(3) . . . . ?
C3 N1 C8 C9 116.8(3) . . . 4_575 ?
C4 N2 C1 Ag1 0.000(1) . . . . ?
C4 N2 C1 N1 180.000(1) . . . . ?
C4 N2 C2 C3 180.000(1) . . . . ?
C4 N2 C2 C6 0.000(1) . . . . ?
C6 C2 C3 N1 180.000(1) . . . . ?
C6 C2 C3 C7 0.000(2) . . . . ?
C8 N1 C1 Ag1 0.000(2) . . . . ?
C8 N1 C1 N2 180.000(1) . . . . ?
C8 N1 C3 C2 180.000(1) . . . . ?
C8 N1 C3 C7 0.000(2) . . . . ?
C12 C13 B1 B2 34.9(3) . . . . ?
C12 C13 B1 B4 101.0(3) . . . . ?
C12 C13 B1 B5 139.0(3) . . . . ?
C12 C13 B5 B1 -36.5(2) . . . . ?
C12 C13 B5 B4 -0.1(4) . . . . ?
C12 C13 B5 B5 101.1(3) . . . 4_575 ?
C12 C13 B5 B6 62.9(3) . . . . ?
C12 B1 B2 B2 36.4(2) . . . 4_575 ?
C12 B1 B2 B3 99.7(3) . . . . ?
C12 B1 B2 B4 138.0(3) . . . . ?
C12 B1 B4 B2 -37.7(3) . . . . ?
C12 B1 B4 B3 0.7(4) . . . . ?
C12 B1 B4 B5 102.4(3) . . . . ?
C12 B1 B4 B6 63.9(4) . . . . ?
C12 B1 B5 C13 37.3(3) . . . . ?
C12 B1 B5 B4 -101.6(4) . . . . ?
C12 B1 B5 B5 -0.1(3) . . . 4_575 ?
C12 B1 B5 B6 -63.0(4) . . . . ?
C12 B2 B3 B2 -38.3(3) . . . 4_575 ?
C12 B2 B3 B4 -1.0(4) . . . 4_575 ?
C12 B2 B3 B4 100.0(3) . . . . ?
C12 B2 B3 B6 62.2(3) . . . . ?
C12 B2 B4 B1 36.8(3) . . . . ?
C12 B2 B4 B3 -99.8(3) . . . . ?
C12 B2 B4 B5 1.6(4) . . . . ?
C12 B2 B4 B6 -61.8(4) . . . . ?
C13 C12 B1 B2 -141.5(3) . . . . ?
C13 C12 B1 B4 -103.0(4) . . . . ?
C13 C12 B1 B5 -37.5(3) . . . . ?
C13 C12 B2 B1 35.3(3) . . . . ?
C13 C12 B2 B2 -103.2(2) . . . 4_575 ?
C13 C12 B2 B3 -64.3(3) . . . . ?
C13 C12 B2 B4 -1.7(4) . . . . ?
C13 B1 B2 C12 -35.1(3) . . . . ?
C13 B1 B2 B2 1.2(3) . . . 4_575 ?
C13 B1 B2 B3 64.6(4) . . . . ?
C13 B1 B2 B4 102.9(4) . . . . ?
C13 B1 B4 B2 -102.3(4) . . . . ?
C13 B1 B4 B3 -63.8(4) . . . . ?
C13 B1 B4 B5 37.8(3) . . . . ?
C13 B1 B4 B6 -0.6(4) . . . . ?
C13 B1 B5 B4 -138.8(3) . . . . ?
C13 B1 B5 B5 -37.3(2) . . . 4_575 ?
C13 B1 B5 B6 -100.3(3) . . . . ?
C13 B5 B6 B3 -62.6(3) . . . . ?
C13 B5 B6 B4 0.4(4) . . . 4_575 ?
C13 B5 B6 B4 -99.9(3) . . . . ?
C13 B5 B6 B5 38.0(3) . . . 4_575 ?
B1 C12 C13 B1 -138.1(4) 4_575 . . . ?
B1 C12 C13 B1 138.1(4) . . . 4_575 ?
B1 C12 C13 B5 101.3(3) . . . 4_575 ?
B1 C12 C13 B5 -36.9(3) 4_575 . . 4_575 ?
B1 C12 C13 B5 -101.3(3) 4_575 . . . ?
B1 C12 C13 B5 36.9(3) . . . . ?
B1 C12 B1 C13 37.6(4) 4_575 . . . ?
B1 C12 B1 B2 -103.9(4) 4_575 . . . ?
B1 C12 B1 B4 -65.4(4) 4_575 . . . ?
B1 C12 B1 B5 0.1(5) 4_575 . . . ?
B1 C12 B2 B1 100.2(4) 4_575 . . . ?
B1 C12 B2 B2 -138.5(2) . . . 4_575 ?
B1 C12 B2 B2 -38.3(2) 4_575 . . 4_575 ?
B1 C12 B2 B3 -99.6(3) . . . . ?
B1 C12 B2 B3 0.6(4) 4_575 . . . ?
B1 C12 B2 B4 63.2(4) 4_575 . . . ?
B1 C12 B2 B4 -37.0(3) . . . . ?
B1 C13 B1 C12 -36.9(3) 4_575 . . . ?
B1 C13 B1 B2 -2.0(5) 4_575 . . . ?
B1 C13 B1 B4 64.1(4) 4_575 . . . ?
B1 C13 B1 B5 102.1(4) 4_575 . . . ?
B1 C13 B5 B1 -99.4(4) 4_575 . . . ?
B1 C13 B5 B4 -63.1(4) 4_575 . . . ?
B1 C13 B5 B4 36.3(3) . . . . ?
B1 C13 B5 B5 137.6(3) . . . 4_575 ?
B1 C13 B5 B5 38.2(2) 4_575 . . 4_575 ?
B1 C13 B5 B6 99.4(3) . . . . ?
B1 C13 B5 B6 0.0(4) 4_575 . . . ?
B1 B2 B3 B2 -100.1(3) . . . 4_575 ?
B1 B2 B3 B4 38.2(3) . . . . ?
B1 B2 B3 B4 -62.8(4) . . . 4_575 ?
B1 B2 B3 B6 0.4(3) . . . . ?
B1 B2 B4 B3 -136.5(3) . . . . ?
B1 B2 B4 B5 -35.2(3) . . . . ?
B1 B2 B4 B6 -98.5(4) . . . . ?
B1 B4 B5 C13 -36.0(3) . . . . ?
B1 B4 B5 B5 -98.7(2) . . . 4_575 ?
B1 B4 B5 B6 -136.4(3) . . . . ?
B1 B4 B6 B3 -99.8(4) . . . . ?
B1 B4 B6 B4 -62.6(5) . . . 4_575 ?
B1 B4 B6 B5 0.6(4) . . . 4_575 ?
B1 B4 B6 B5 38.1(3) . . . . ?
B1 B5 B6 B3 -1.0(3) . . . . ?
B1 B5 B6 B4 62.0(4) . . . 4_575 ?
B1 B5 B6 B4 -38.3(3) . . . . ?
B1 B5 B6 B5 99.6(3) . . . 4_575 ?
B2 C12 C13 B1 -35.7(3) . . . . ?
B2 C12 C13 B1 35.7(3) 4_575 . . 4_575 ?
B2 C12 C13 B1 -102.4(3) 4_575 . . . ?
B2 C12 C13 B1 102.4(3) . . . 4_575 ?
B2 C12 C13 B5 -1.2(3) 4_575 . . 4_575 ?
B2 C12 C13 B5 1.2(3) . . . . ?
B2 C12 C13 B5 65.6(3) . . . 4_575 ?
B2 C12 C13 B5 -65.6(3) 4_575 . . . ?
B2 C12 B1 C13 102.9(4) 4_575 . . . ?
B2 C12 B1 C13 141.5(3) . . . . ?
B2 C12 B1 B2 -38.6(3) 4_575 . . . ?
B2 C12 B1 B4 38.5(3) . . . . ?
B2 C12 B1 B4 -0.1(4) 4_575 . . . ?
B2 C12 B1 B5 104.0(3) . . . . ?
B2 C12 B1 B5 65.4(4) 4_575 . . . ?
B2 C12 B2 B1 138.5(2) 4_575 . . . ?
B2 C12 B2 B3 38.9(3) 4_575 . . . ?
B2 C12 B2 B4 101.5(3) 4_575 . . . ?
B2 B1 B4 B3 38.4(3) . . . . ?
B2 B1 B4 B5 140.1(3) . . . . ?
B2 B1 B4 B6 101.6(3) . . . . ?
B2 B1 B5 C13 101.5(4) . . . . ?
B2 B1 B5 B4 -37.3(3) . . . . ?
B2 B1 B5 B5 64.2(3) . . . 4_575 ?
B2 B1 B5 B6 1.3(4) . . . . ?
B2 B2 B3 B4 37.2(2) 4_575 . . 4_575 ?
B2 B2 B3 B4 138.3(3) 4_575 . . . ?
B2 B2 B3 B6 100.5(2) 4_575 . . . ?
B2 B2 B4 B1 99.0(2) 4_575 . . . ?
B2 B2 B4 B3 -37.5(2) 4_575 . . . ?
B2 B2 B4 B5 63.8(3) 4_575 . . . ?
B2 B2 B4 B6 0.5(3) 4_575 . . . ?
B2 B3 B4 B1 -1.1(4) 4_575 . . . ?
B2 B3 B4 B1 -37.8(3) . . . . ?
B2 B3 B4 B2 36.8(3) 4_575 . . . ?
B2 B3 B4 B5 -100.0(3) . . . . ?
B2 B3 B4 B5 -63.3(4) 4_575 . . . ?
B2 B3 B4 B6 -137.7(3) . . . . ?
B2 B3 B4 B6 -100.9(4) 4_575 . . . ?
B2 B3 B6 B4 100.2(3) 4_575 . . . ?
B2 B3 B6 B4 -100.2(3) . . . 4_575 ?
B2 B3 B6 B4 37.8(3) . . . . ?
B2 B3 B6 B4 -37.8(3) 4_575 . . 4_575 ?
B2 B3 B6 B5 62.7(3) 4_575 . . . ?
B2 B3 B6 B5 -0.3(3) 4_575 . . 4_575 ?
B2 B3 B6 B5 -62.7(3) . . . 4_575 ?
B2 B3 B6 B5 0.3(3) . . . . ?
B2 B4 B5 C13 -0.9(4) . . . . ?
B2 B4 B5 B1 35.1(3) . . . . ?
B2 B4 B5 B5 -63.6(3) . . . 4_575 ?
B2 B4 B5 B6 -101.3(3) . . . . ?
B2 B4 B6 B3 -37.9(3) . . . . ?
B2 B4 B6 B4 -0.7(5) . . . 4_575 ?
B2 B4 B6 B5 62.5(4) . . . 4_575 ?
B2 B4 B6 B5 100.0(3) . . . . ?
B3 B2 B4 B1 136.5(3) . . . . ?
B3 B2 B4 B5 101.3(3) . . . . ?
B3 B2 B4 B6 38.0(3) . . . . ?
B3 B4 B5 C13 62.6(4) . . . . ?
B3 B4 B5 B1 98.6(3) . . . . ?
B3 B4 B5 B5 -0.1(3) . . . 4_575 ?
B3 B4 B5 B6 -37.8(3) . . . . ?
B3 B4 B6 B4 37.2(4) . . . 4_575 ?
B3 B4 B6 B5 100.5(4) . . . 4_575 ?
B3 B4 B6 B5 137.9(3) . . . . ?
B4 B1 B2 C12 -138.0(3) . . . . ?
B4 B1 B2 B2 -101.6(2) . . . 4_575 ?
B4 B1 B2 B3 -38.3(3) . . . . ?
B4 B1 B5 C13 138.8(3) . . . . ?
B4 B1 B5 B5 101.5(2) . . . 4_575 ?
B4 B1 B5 B6 38.6(3) . . . . ?
B4 B2 B3 B2 -138.3(3) . . . 4_575 ?
B4 B2 B3 B4 -101.0(4) . . . 4_575 ?
B4 B2 B3 B6 -37.8(2) . . . . ?
B4 B3 B4 B1 62.4(4) 4_575 . . . ?
B4 B3 B4 B2 100.2(4) 4_575 . . . ?
B4 B3 B4 B5 0.2(5) 4_575 . . . ?
B4 B3 B4 B6 -37.4(4) 4_575 . . . ?
B4 B3 B6 B4 138.1(4) 4_575 . . . ?
B4 B3 B6 B4 -138.1(4) . . . 4_575 ?
B4 B3 B6 B5 37.5(3) 4_575 . . 4_575 ?
B4 B3 B6 B5 -100.6(3) . . . 4_575 ?
B4 B3 B6 B5 100.6(3) 4_575 . . . ?
B4 B3 B6 B5 -37.5(3) . . . . ?
B4 B5 B6 B3 37.4(2) . . . . ?
B4 B5 B6 B4 100.3(4) . . . 4_575 ?
B4 B5 B6 B5 137.9(3) . . . 4_575 ?
B5 C13 B1 C12 -100.6(4) 4_575 . . . ?
B5 C13 B1 C12 -139.0(3) . . . . ?
B5 C13 B1 B2 -65.7(4) 4_575 . . . ?
B5 C13 B1 B2 -104.1(3) . . . . ?
B5 C13 B1 B4 0.4(4) 4_575 . . . ?
B5 C13 B1 B4 -38.0(3) . . . . ?
B5 C13 B1 B5 38.4(3) 4_575 . . . ?
B5 C13 B5 B1 -137.6(3) 4_575 . . . ?
B5 C13 B5 B4 -101.3(3) 4_575 . . . ?
B5 C13 B5 B6 -38.2(3) 4_575 . . . ?
B5 B1 B2 C12 -100.8(3) . . . . ?
B5 B1 B2 B2 -64.4(3) . . . 4_575 ?
B5 B1 B2 B3 -1.1(4) . . . . ?
B5 B1 B2 B4 37.2(3) . . . . ?
B5 B1 B4 B2 -140.1(3) . . . . ?
B5 B1 B4 B3 -101.7(3) . . . . ?
B5 B1 B4 B6 -38.5(3) . . . . ?
B5 B4 B6 B3 -137.9(3) . . . . ?
B5 B4 B6 B4 -100.7(4) . . . 4_575 ?
B5 B4 B6 B5 -37.5(3) . . . 4_575 ?
B5 B5 B6 B3 -100.5(2) 4_575 . . . ?
B5 B5 B6 B4 -37.6(2) 4_575 . . 4_575 ?
B5 B5 B6 B4 -137.9(3) 4_575 . . . ?
B6 B3 B4 B1 99.8(4) . . . . ?
B6 B3 B4 B2 137.7(3) . . . . ?
B6 B3 B4 B5 37.6(3) . . . . ?
B6 B4 B5 C13 100.4(3) . . . . ?
B6 B4 B5 B1 136.4(3) . . . . ?
B6 B4 B5 B5 37.7(2) . . . 4_575 ?

####################################################################### 
# 
# 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_h10alj20-cpd-3
_database_code_depnum_ccdc_archive 'CCDC 2332979'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H60 B10 Ca N2 O'
_chemical_formula_sum            'C35 H60 B10 Ca N2 O'
_chemical_formula_weight         673.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   17.2140(2)
_cell_length_b                   13.0880(2)
_cell_length_c                   18.4650(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1810(10)
_cell_angle_gamma                90
_cell_volume                     4050.51(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    161529
_cell_measurement_theta_min      2.716
_cell_measurement_theta_max      30.508
_cell_measurement_temperature    150(2)
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76630
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.701
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7957
_reflns_number_total             9215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0172(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.197
_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)+10.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.1986
_refine_special_details          
;
50:50 disorder was modelled for C32-C35, with the inclusion of 
appropriate distance and ADP restraints (to assist convergence). 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C35A \\sim O1-C35 \\sim O1-C32 \\sim O1-C32A
 with sigma of 0.005
 C33-C32 \\sim C33A-C32A \\sim C35-C34 \\sim C35A-C34A
 with sigma of 0.005
 C34-C33 \\sim C34A-C33A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C32A \\sim C33A \\sim C34A \\sim C35A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C32A(0.5) H32C(0.5) H32D(0.5)
 C33A(0.5) H33C(0.5) H33D(0.5) C34A(0.5) H34C(0.5) H34D(0.5) C35A(0.5)
 H35C(0.5) H35D(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C32A(H32C,
 H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.23930(4) 0.00924(5) 0.23749(4) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.33313(18) -0.03369(19) 0.17183(17) 0.0530(7) Uani 1 1 d D . . . .
N1 N 0.27978(15) -0.0284(2) 0.36234(14) 0.0293(6) Uani 1 1 d . . . . .
N2 N 0.14932(16) -0.1213(2) 0.23548(15) 0.0304(6) Uani 1 1 d . . . . .
C1 C 0.29360(19) -0.1277(3) 0.37231(18) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.25713(19) -0.2049(3) 0.32226(18) 0.0313(7) Uani 1 1 d . . . . .
H2 H 0.2771(19) -0.270(3) 0.3335(18) 0.024(8) Uiso 1 1 d . . . . .
C3 C 0.18492(19) -0.2048(2) 0.26661(17) 0.0287(6) Uani 1 1 d . . . . .
C4 C 0.3507(3) -0.1676(3) 0.4417(2) 0.0486(10) Uani 1 1 d . . . . .
H4A H 0.388745 -0.113739 0.462730 0.073 Uiso 1 1 calc R U . . .
H4B H 0.379709 -0.226722 0.428701 0.073 Uiso 1 1 calc R U . . .
H4C H 0.320522 -0.187990 0.478341 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3077(2) 0.0390(2) 0.42422(18) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.3730(2) 0.1044(3) 0.42438(19) 0.0355(7) Uani 1 1 d . . . . .
C7 C 0.3979(2) 0.1688(3) 0.4854(2) 0.0437(9) Uani 1 1 d . . . . .
H7 H 0.442693 0.211865 0.487213 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3591(3) 0.1720(3) 0.5439(2) 0.0541(11) Uani 1 1 d . . . . .
H8 H 0.377313 0.216349 0.585005 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2945(3) 0.1102(3) 0.5412(2) 0.0518(10) Uani 1 1 d . . . . .
H9 H 0.267612 0.112957 0.580806 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2666(2) 0.0429(3) 0.48203(19) 0.0403(8) Uani 1 1 d . . . . .
C11 C 0.4162(2) 0.1032(3) 0.3613(2) 0.0400(8) Uani 1 1 d . . . . .
H11 H 0.374751 0.093960 0.314092 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4599(2) 0.2032(3) 0.3541(3) 0.0545(11) Uani 1 1 d . . . . .
H12A H 0.423960 0.261019 0.355027 0.082 Uiso 1 1 calc R U . . .
H12B H 0.477151 0.203401 0.307068 0.082 Uiso 1 1 calc R U . . .
H12C H 0.506659 0.209274 0.395662 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4744(3) 0.0141(3) 0.3670(3) 0.0611(12) Uani 1 1 d . . . . .
H13A H 0.514454 0.018629 0.414057 0.092 Uiso 1 1 calc R U . . .
H13B H 0.500828 0.016790 0.325389 0.092 Uiso 1 1 calc R U . . .
H13C H 0.445163 -0.050510 0.365354 0.092 Uiso 1 1 calc R U . . .
C14 C 0.1923(3) -0.0189(3) 0.4813(2) 0.0510(10) Uani 1 1 d . . . . .
H14 H 0.186057 -0.069107 0.439568 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1187(3) 0.0503(4) 0.4653(3) 0.0738(15) Uani 1 1 d . . . . .
H15A H 0.123158 0.100751 0.505201 0.111 Uiso 1 1 calc R U . . .
H15B H 0.070696 0.008801 0.462487 0.111 Uiso 1 1 calc R U . . .
H15C H 0.115047 0.085579 0.417793 0.111 Uiso 1 1 calc R U . . .
C16 C 0.1982(4) -0.0802(5) 0.5537(3) 0.090(2) Uani 1 1 d . . . . .
H16A H 0.245832 -0.123475 0.562593 0.136 Uiso 1 1 calc R U . . .
H16B H 0.150629 -0.123093 0.548973 0.136 Uiso 1 1 calc R U . . .
H16C H 0.201735 -0.032842 0.595437 0.136 Uiso 1 1 calc R U . . .
C17 C 0.1499(2) -0.3091(3) 0.2442(2) 0.0394(8) Uani 1 1 d . . . . .
H17A H 0.106100 -0.322305 0.268854 0.059 Uiso 1 1 calc R U . . .
H17B H 0.191255 -0.361295 0.259149 0.059 Uiso 1 1 calc R U . . .
H17C H 0.129523 -0.311377 0.190171 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0733(2) -0.1271(3) 0.1833(2) 0.0376(8) Uani 1 1 d . . . . .
C19 C 0.0704(2) -0.1502(3) 0.1076(2) 0.0461(9) Uani 1 1 d . . . . .
C20 C -0.0042(3) -0.1462(4) 0.0580(3) 0.0682(15) Uani 1 1 d . . . . .
H20 H -0.007774 -0.160852 0.006950 0.082 Uiso 1 1 calc R U . . .
C21 C -0.0722(3) -0.1220(4) 0.0806(4) 0.088(2) Uani 1 1 d . . . . .
H21 H -0.121912 -0.119671 0.045347 0.106 Uiso 1 1 calc R U . . .
C22 C -0.0688(3) -0.1006(4) 0.1552(3) 0.0723(16) Uani 1 1 d . . . . .
H22 H -0.116472 -0.085412 0.170727 0.087 Uiso 1 1 calc R U . . .
C23 C 0.0039(2) -0.1013(3) 0.2070(3) 0.0489(10) Uani 1 1 d . . . . .
C24 C 0.1440(3) -0.1756(3) 0.0800(2) 0.0547(11) Uani 1 1 d . . . . .
H24 H 0.189350 -0.183909 0.124323 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1648(4) -0.0875(5) 0.0328(3) 0.094(2) Uani 1 1 d . . . . .
H25A H 0.120766 -0.076872 -0.010598 0.141 Uiso 1 1 calc R U . . .
H25B H 0.213452 -0.104451 0.016280 0.141 Uiso 1 1 calc R U . . .
H25C H 0.173539 -0.024909 0.062753 0.141 Uiso 1 1 calc R U . . .
C26 C 0.1352(4) -0.2759(4) 0.0356(3) 0.0782(16) Uani 1 1 d . . . . .
H26A H 0.119076 -0.330701 0.065234 0.117 Uiso 1 1 calc R U . . .
H26B H 0.186380 -0.293500 0.024007 0.117 Uiso 1 1 calc R U . . .
H26C H 0.094610 -0.267477 -0.010748 0.117 Uiso 1 1 calc R U . . .
C27 C 0.0061(2) -0.0742(3) 0.2873(3) 0.0563(12) Uani 1 1 d . . . . .
H27 H 0.063378 -0.066194 0.313562 0.068 Uiso 1 1 calc R U . . .
C28 C -0.0358(3) 0.0277(4) 0.2937(4) 0.0842(19) Uani 1 1 d . . . . .
H28A H -0.012152 0.081395 0.268599 0.126 Uiso 1 1 calc R U . . .
H28B H -0.029288 0.045473 0.346327 0.126 Uiso 1 1 calc R U . . .
H28C H -0.092718 0.021418 0.270347 0.126 Uiso 1 1 calc R U . . .
C29 C -0.0292(3) -0.1600(4) 0.3266(3) 0.0792(16) Uani 1 1 d . . . . .
H29A H -0.086584 -0.165726 0.304854 0.119 Uiso 1 1 calc R U . . .
H29B H -0.020640 -0.144297 0.379683 0.119 Uiso 1 1 calc R U . . .
H29C H -0.003026 -0.224796 0.320180 0.119 Uiso 1 1 calc R U . . .
C30 C 0.2184(2) 0.1919(3) 0.2032(2) 0.0407(8) Uani 1 1 d . . . . .
C31 C 0.2301(2) 0.2864(3) 0.2658(2) 0.0426(9) Uani 1 1 d . . . . .
H31 H 0.274(3) 0.270(3) 0.312(2) 0.054(12) Uiso 1 1 d . . . . .
B1 B 0.1443(3) 0.2198(4) 0.2486(3) 0.0487(11) Uani 1 1 d . . . . .
H1 H 0.131(3) 0.163(4) 0.291(3) 0.070(14) Uiso 1 1 d . . . . .
B2 B 0.1216(3) 0.1984(3) 0.1523(2) 0.0442(10) Uani 1 1 d . . . . .
H2A H 0.098(2) 0.127(3) 0.135(2) 0.049(11) Uiso 1 1 d . . . . .
B3 B 0.1998(3) 0.2466(3) 0.1170(2) 0.0427(10) Uani 1 1 d . . . . .
H3 H 0.221(3) 0.203(4) 0.071(3) 0.070(14) Uiso 1 1 d . . . . .
B4 B 0.2715(3) 0.2989(4) 0.1916(2) 0.0418(9) Uani 1 1 d . . . . .
H4 H 0.333(2) 0.289(3) 0.198(2) 0.047(11) Uiso 1 1 d . . . . .
B5 B 0.2258(3) 0.4039(4) 0.2273(3) 0.0503(12) Uani 1 1 d . . . . .
H5 H 0.266(2) 0.466(3) 0.258(2) 0.050(11) Uiso 1 1 d . . . . .
B6 B 0.2049(3) 0.3811(4) 0.1310(3) 0.0516(11) Uani 1 1 d . . . . .
H6 H 0.225(3) 0.433(3) 0.093(2) 0.056(12) Uiso 1 1 d . . . . .
B7 B 0.1105(3) 0.3178(4) 0.1064(3) 0.0483(11) Uani 1 1 d . . . . .
H7A H 0.072(2) 0.330(3) 0.049(2) 0.050(11) Uiso 1 1 d . . . . .
B8 B 0.0750(3) 0.3004(4) 0.1884(3) 0.0531(12) Uani 1 1 d . . . . .
H8A H 0.012(2) 0.297(3) 0.187(2) 0.049(11) Uiso 1 1 d . . . . .
B9 B 0.1457(3) 0.3548(5) 0.2634(3) 0.0563(13) Uani 1 1 d . . . . .
H9A H 0.138(3) 0.384(4) 0.313(3) 0.071(14) Uiso 1 1 d . . . . .
B10 B 0.1267(3) 0.4147(4) 0.1744(3) 0.0559(13) Uani 1 1 d . . . . .
H10 H 0.097(3) 0.489(3) 0.163(2) 0.059(13) Uiso 1 1 d . . . . .
C32 C 0.3557(8) 0.0365(10) 0.1181(6) 0.042(3) Uani 0.5 1 d D U P A 1
H32A H 0.381112 0.099168 0.142724 0.051 Uiso 0.5 1 calc R U P A 1
H32B H 0.309068 0.055607 0.078247 0.051 Uiso 0.5 1 calc R U P A 1
C33 C 0.4140(16) -0.0269(14) 0.0884(12) 0.046(3) Uani 0.5 1 d D U P A 1
H33A H 0.457889 0.015919 0.078609 0.055 Uiso 0.5 1 calc R U P A 1
H33B H 0.387236 -0.061543 0.041665 0.055 Uiso 0.5 1 calc R U P A 1
C34 C 0.4452(5) -0.1037(9) 0.1486(6) 0.050(2) Uani 0.5 1 d D U P A 1
H34A H 0.472850 -0.161417 0.130582 0.060 Uiso 0.5 1 calc R U P A 1
H34B H 0.480703 -0.072220 0.192695 0.060 Uiso 0.5 1 calc R U P A 1
C35 C 0.3663(8) -0.1349(5) 0.1634(11) 0.054(4) Uani 0.5 1 d D U P A 1
H35A H 0.333365 -0.173063 0.121062 0.065 Uiso 0.5 1 calc R U P A 1
H35B H 0.372912 -0.176123 0.209364 0.065 Uiso 0.5 1 calc R U P A 1
C32A C 0.3772(9) 0.0434(11) 0.1395(8) 0.059(4) Uani 0.5 1 d D U P A 2
H32C H 0.419256 0.074544 0.178969 0.071 Uiso 0.5 1 calc R U P A 2
H32D H 0.340580 0.098063 0.115493 0.071 Uiso 0.5 1 calc R U P A 2
C33A C 0.4142(17) -0.0083(13) 0.0831(13) 0.046(3) Uani 0.5 1 d D U P A 2
H33C H 0.465381 0.024012 0.080263 0.055 Uiso 0.5 1 calc R U P A 2
H33D H 0.377747 -0.008288 0.033179 0.055 Uiso 0.5 1 calc R U P A 2
C34A C 0.4263(9) -0.1143(11) 0.1153(8) 0.072(3) Uani 0.5 1 d D U P A 2
H34C H 0.407058 -0.165262 0.075645 0.086 Uiso 0.5 1 calc R U P A 2
H34D H 0.483920 -0.126474 0.135789 0.086 Uiso 0.5 1 calc R U P A 2
C35A C 0.3817(10) -0.1264(8) 0.1757(11) 0.068(4) Uani 0.5 1 d D U P A 2
H35C H 0.347475 -0.187963 0.167101 0.082 Uiso 0.5 1 calc R U P A 2
H35D H 0.419162 -0.132250 0.224889 0.082 Uiso 0.5 1 calc R U P A 2


_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
Ca1 O1 2.299(3) . ?
Ca1 N1 2.304(3) . ?
Ca1 N2 2.301(3) . ?
Ca1 C30 2.478(4) . ?
O1 C32 1.468(5) . ?
O1 C35 1.465(5) . ?
O1 C32A 1.468(5) . ?
O1 C35A 1.466(5) . ?
N1 C1 1.327(4) . ?
N1 C5 1.436(4) . ?
N2 C3 1.318(4) . ?
N2 C18 1.439(4) . ?
C1 C2 1.415(5) . ?
C1 C4 1.518(5) . ?
C2 H2 0.93(3) . ?
C2 C3 1.421(4) . ?
C3 C17 1.512(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.414(5) . ?
C5 C10 1.409(5) . ?
C6 C7 1.394(5) . ?
C6 C11 1.517(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(5) . ?
C10 C14 1.510(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.531(5) . ?
C11 C13 1.525(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.531(7) . ?
C14 C16 1.542(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.419(5) . ?
C18 C23 1.404(5) . ?
C19 C20 1.399(6) . ?
C19 C24 1.507(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 C27 1.516(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.536(6) . ?
C24 C26 1.537(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.534(6) . ?
C27 C29 1.536(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.673(5) . ?
C30 B1 1.718(6) . ?
C30 B2 1.718(6) . ?
C30 B3 1.708(5) . ?
C30 B4 1.712(6) . ?
C31 H31 1.02(4) . ?
C31 B1 1.682(6) . ?
C31 B4 1.690(6) . ?
C31 B5 1.689(7) . ?
C31 B9 1.698(6) . ?
B1 H1 1.13(5) . ?
B1 B2 1.753(7) . ?
B1 B8 1.779(7) . ?
B1 B9 1.786(8) . ?
B2 H2A 1.04(4) . ?
B2 B3 1.742(7) . ?
B2 B7 1.768(6) . ?
B2 B8 1.765(7) . ?
B3 H3 1.15(5) . ?
B3 B4 1.764(6) . ?
B3 B6 1.779(7) . ?
B3 B7 1.771(7) . ?
B4 H4 1.05(4) . ?
B4 B5 1.783(6) . ?
B4 B6 1.772(7) . ?
B5 H5 1.13(4) . ?
B5 B6 1.757(7) . ?
B5 B9 1.783(8) . ?
B5 B10 1.767(6) . ?
B6 H6 1.09(4) . ?
B6 B7 1.788(7) . ?
B6 B10 1.771(8) . ?
B7 H7A 1.12(4) . ?
B7 B8 1.772(8) . ?
B7 B10 1.761(7) . ?
B8 H8A 1.07(4) . ?
B8 B9 1.771(7) . ?
B8 B10 1.789(8) . ?
B9 H9A 1.03(5) . ?
B9 B10 1.783(9) . ?
B10 H10 1.10(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.499(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.500(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.499(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.505(10) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.500(7) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 N1 112.76(10) . . ?
O1 Ca1 N2 111.17(10) . . ?
O1 Ca1 C30 100.34(11) . . ?
N1 Ca1 C30 117.03(11) . . ?
N2 Ca1 N1 84.63(9) . . ?
N2 Ca1 C30 130.88(11) . . ?
C32 O1 Ca1 122.0(7) . . ?
C35 O1 Ca1 127.9(5) . . ?
C35 O1 C32 108.9(8) . . ?
C32A O1 Ca1 122.5(7) . . ?
C35A O1 Ca1 129.7(6) . . ?
C35A O1 C32A 104.2(9) . . ?
C1 N1 Ca1 110.6(2) . . ?
C1 N1 C5 118.3(3) . . ?
C5 N1 Ca1 129.4(2) . . ?
C3 N2 Ca1 111.3(2) . . ?
C3 N2 C18 120.6(3) . . ?
C18 N2 Ca1 123.8(2) . . ?
N1 C1 C2 124.7(3) . . ?
N1 C1 C4 121.0(3) . . ?
C2 C1 C4 114.3(3) . . ?
C1 C2 H2 115(2) . . ?
C1 C2 C3 131.0(3) . . ?
C3 C2 H2 112(2) . . ?
N2 C3 C2 124.0(3) . . ?
N2 C3 C17 120.8(3) . . ?
C2 C3 C17 115.2(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 119.7(3) . . ?
C10 C5 N1 119.4(3) . . ?
C10 C5 C6 120.9(3) . . ?
C5 C6 C11 121.4(3) . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 C11 120.9(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C14 123.0(3) . . ?
C9 C10 C5 118.2(4) . . ?
C9 C10 C14 118.8(3) . . ?
C6 C11 H11 107.1 . . ?
C6 C11 C12 113.2(3) . . ?
C6 C11 C13 112.6(3) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
C13 C11 C12 109.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 110.3(4) . . ?
C10 C14 C16 112.5(4) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C16 111.3(4) . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.5(3) . . ?
C23 C18 N2 119.1(3) . . ?
C23 C18 C19 121.1(3) . . ?
C18 C19 C24 122.5(3) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C24 120.2(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C27 121.9(3) . . ?
C22 C23 C18 118.9(4) . . ?
C22 C23 C27 119.2(4) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 110.5(4) . . ?
C19 C24 C26 112.4(4) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.3(4) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C28 111.8(4) . . ?
C23 C27 C29 111.5(4) . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 110.8(4) . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Ca1 123.3(2) . . ?
C31 C30 B1 59.4(2) . . ?
C31 C30 B2 106.9(3) . . ?
C31 C30 B3 107.6(3) . . ?
C31 C30 B4 59.9(2) . . ?
B1 C30 Ca1 99.3(2) . . ?
B1 C30 B2 61.4(3) . . ?
B2 C30 Ca1 104.7(2) . . ?
B3 C30 Ca1 128.9(2) . . ?
B3 C30 B1 111.3(3) . . ?
B3 C30 B2 61.1(3) . . ?
B3 C30 B4 62.1(3) . . ?
B4 C30 Ca1 140.4(2) . . ?
B4 C30 B1 111.4(3) . . ?
B4 C30 B2 111.7(3) . . ?
C30 C31 H31 112(2) . . ?
C30 C31 B1 61.6(3) . . ?
C30 C31 B4 61.2(2) . . ?
C30 C31 B5 113.3(3) . . ?
C30 C31 B9 113.8(3) . . ?
B1 C31 H31 120(2) . . ?
B1 C31 B4 114.3(3) . . ?
B1 C31 B5 116.1(3) . . ?
B1 C31 B9 63.8(3) . . ?
B4 C31 H31 109(2) . . ?
B4 C31 B9 116.4(3) . . ?
B5 C31 H31 119(2) . . ?
B5 C31 B4 63.7(3) . . ?
B5 C31 B9 63.5(3) . . ?
B9 C31 H31 126(2) . . ?
C30 B1 H1 118(2) . . ?
C30 B1 B2 59.3(3) . . ?
C30 B1 B8 106.8(3) . . ?
C30 B1 B9 107.4(3) . . ?
C31 B1 C30 58.9(2) . . ?
C31 B1 H1 121(2) . . ?
C31 B1 B2 104.9(3) . . ?
C31 B1 B8 104.2(4) . . ?
C31 B1 B9 58.5(3) . . ?
B2 B1 H1 124(2) . . ?
B2 B1 B8 60.0(3) . . ?
B2 B1 B9 107.8(4) . . ?
B8 B1 H1 128(2) . . ?
B8 B1 B9 59.6(3) . . ?
B9 B1 H1 123(2) . . ?
C30 B2 B1 59.3(2) . . ?
C30 B2 H2A 113(2) . . ?
C30 B2 B3 59.1(2) . . ?
C30 B2 B7 107.0(3) . . ?
C30 B2 B8 107.3(3) . . ?
B1 B2 H2A 116(2) . . ?
B1 B2 B7 108.6(3) . . ?
B1 B2 B8 60.7(3) . . ?
B3 B2 B1 108.0(3) . . ?
B3 B2 H2A 119(2) . . ?
B3 B2 B7 60.6(3) . . ?
B3 B2 B8 108.9(3) . . ?
B7 B2 H2A 130(2) . . ?
B8 B2 H2A 128(2) . . ?
B8 B2 B7 60.2(3) . . ?
C30 B3 B2 59.7(2) . . ?
C30 B3 H3 118(2) . . ?
C30 B3 B4 59.1(2) . . ?
C30 B3 B6 106.7(3) . . ?
C30 B3 B7 107.3(3) . . ?
B2 B3 H3 120(2) . . ?
B2 B3 B4 108.1(3) . . ?
B2 B3 B6 108.7(3) . . ?
B2 B3 B7 60.4(3) . . ?
B4 B3 H3 119(2) . . ?
B4 B3 B6 60.0(3) . . ?
B4 B3 B7 108.5(3) . . ?
B6 B3 H3 126(2) . . ?
B7 B3 H3 126(2) . . ?
B7 B3 B6 60.5(3) . . ?
C30 B4 B3 58.8(2) . . ?
C30 B4 H4 116(2) . . ?
C30 B4 B5 106.9(3) . . ?
C30 B4 B6 106.8(3) . . ?
C31 B4 C30 58.9(2) . . ?
C31 B4 B3 104.3(3) . . ?
C31 B4 H4 120(2) . . ?
C31 B4 B5 58.1(3) . . ?
C31 B4 B6 103.8(3) . . ?
B3 B4 H4 123(2) . . ?
B3 B4 B5 107.4(3) . . ?
B3 B4 B6 60.4(3) . . ?
B5 B4 H4 125(2) . . ?
B6 B4 H4 130(2) . . ?
B6 B4 B5 59.2(3) . . ?
C31 B5 B4 58.2(2) . . ?
C31 B5 H5 119(2) . . ?
C31 B5 B6 104.5(3) . . ?
C31 B5 B9 58.5(3) . . ?
C31 B5 B10 104.5(3) . . ?
B4 B5 H5 118(2) . . ?
B4 B5 B9 107.7(3) . . ?
B6 B5 B4 60.1(3) . . ?
B6 B5 H5 127(2) . . ?
B6 B5 B9 108.7(3) . . ?
B6 B5 B10 60.3(3) . . ?
B9 B5 H5 120(2) . . ?
B10 B5 B4 108.0(3) . . ?
B10 B5 H5 128(2) . . ?
B10 B5 B9 60.3(3) . . ?
B3 B6 H6 123(2) . . ?
B3 B6 B7 59.6(3) . . ?
B4 B6 B3 59.6(3) . . ?
B4 B6 H6 122(2) . . ?
B4 B6 B7 107.4(3) . . ?
B5 B6 B3 107.9(3) . . ?
B5 B6 B4 60.7(3) . . ?
B5 B6 H6 121(2) . . ?
B5 B6 B7 107.5(4) . . ?
B5 B6 B10 60.1(3) . . ?
B7 B6 H6 122(2) . . ?
B10 B6 B3 107.1(4) . . ?
B10 B6 B4 108.3(4) . . ?
B10 B6 H6 122(2) . . ?
B10 B6 B7 59.3(3) . . ?
B2 B7 B3 59.0(3) . . ?
B2 B7 B6 107.1(3) . . ?
B2 B7 H7A 123(2) . . ?
B2 B7 B8 59.8(3) . . ?
B3 B7 B6 60.0(3) . . ?
B3 B7 H7A 119(2) . . ?
B3 B7 B8 107.3(3) . . ?
B6 B7 H7A 119(2) . . ?
B8 B7 B6 108.2(3) . . ?
B8 B7 H7A 126(2) . . ?
B10 B7 B2 108.2(4) . . ?
B10 B7 B3 107.9(3) . . ?
B10 B7 B6 59.9(3) . . ?
B10 B7 H7A 123(2) . . ?
B10 B7 B8 60.9(3) . . ?
B1 B8 H8A 121(2) . . ?
B1 B8 B10 107.5(3) . . ?
B2 B8 B1 59.3(3) . . ?
B2 B8 B7 60.0(3) . . ?
B2 B8 H8A 120(2) . . ?
B2 B8 B9 108.0(3) . . ?
B2 B8 B10 107.1(3) . . ?
B7 B8 B1 107.3(3) . . ?
B7 B8 H8A 122(2) . . ?
B7 B8 B10 59.3(3) . . ?
B9 B8 B1 60.4(3) . . ?
B9 B8 B7 107.9(4) . . ?
B9 B8 H8A 123(2) . . ?
B9 B8 B10 60.1(3) . . ?
B10 B8 H8A 124(2) . . ?
C31 B9 B1 57.6(3) . . ?
C31 B9 B5 58.0(3) . . ?
C31 B9 B8 103.9(3) . . ?
C31 B9 H9A 117(3) . . ?
C31 B9 B10 103.4(3) . . ?
B1 B9 H9A 120(3) . . ?
B5 B9 B1 106.5(3) . . ?
B5 B9 H9A 118(3) . . ?
B5 B9 B10 59.4(3) . . ?
B8 B9 B1 60.0(3) . . ?
B8 B9 B5 107.7(4) . . ?
B8 B9 H9A 130(3) . . ?
B8 B9 B10 60.5(3) . . ?
B10 B9 B1 107.5(3) . . ?
B10 B9 H9A 129(3) . . ?
B5 B10 B6 59.6(3) . . ?
B5 B10 B8 107.6(4) . . ?
B5 B10 B9 60.3(3) . . ?
B5 B10 H10 122(2) . . ?
B6 B10 B8 108.2(3) . . ?
B6 B10 B9 108.0(3) . . ?
B6 B10 H10 120(2) . . ?
B7 B10 B5 108.2(3) . . ?
B7 B10 B6 60.8(3) . . ?
B7 B10 B8 59.9(3) . . ?
B7 B10 B9 107.8(4) . . ?
B7 B10 H10 121(2) . . ?
B8 B10 H10 123(2) . . ?
B9 B10 B8 59.4(3) . . ?
B9 B10 H10 123(2) . . ?
O1 C32 H32A 111.4 . . ?
O1 C32 H32B 111.4 . . ?
O1 C32 C33 101.8(11) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
C32 C33 C34 104.8(12) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C33 C34 H34A 112.3 . . ?
C33 C34 H34B 112.3 . . ?
H34A C34 H34B 109.9 . . ?
C35 C34 C33 97.6(12) . . ?
C35 C34 H34A 112.3 . . ?
C35 C34 H34B 112.3 . . ?
O1 C35 C34 99.5(7) . . ?
O1 C35 H35A 111.9 . . ?
O1 C35 H35B 111.9 . . ?
C34 C35 H35A 111.9 . . ?
C34 C35 H35B 111.9 . . ?
H35A C35 H35B 109.6 . . ?
O1 C32A H32C 110.0 . . ?
O1 C32A H32D 110.0 . . ?
O1 C32A C33A 108.3(13) . . ?
H32C C32A H32D 108.4 . . ?
C33A C32A H32C 110.0 . . ?
C33A C32A H32D 110.0 . . ?
C32A C33A H33C 111.6 . . ?
C32A C33A H33D 111.6 . . ?
C32A C33A C34A 100.6(14) . . ?
H33C C33A H33D 109.4 . . ?
C34A C33A H33C 111.6 . . ?
C34A C33A H33D 111.6 . . ?
C33A C34A H34C 109.7 . . ?
C33A C34A H34D 109.7 . . ?
H34C C34A H34D 108.2 . . ?
C35A C34A C33A 110.0(12) . . ?
C35A C34A H34C 109.7 . . ?
C35A C34A H34D 109.7 . . ?
O1 C35A C34A 105.1(10) . . ?
O1 C35A H35C 110.7 . . ?
O1 C35A H35D 110.7 . . ?
C34A C35A H35C 110.7 . . ?
C34A C35A H35D 110.7 . . ?
H35C C35A H35D 108.8 . . ?

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
Ca1 O1 C32 C33 -177.4(13) . . . . ?
Ca1 O1 C35 C34 -154.4(6) . . . . ?
Ca1 O1 C32A C33A -163.6(12) . . . . ?
Ca1 O1 C35A C34A 175.2(7) . . . . ?
Ca1 N1 C1 C2 -26.4(4) . . . . ?
Ca1 N1 C1 C4 154.8(3) . . . . ?
Ca1 N1 C5 C6 -55.3(4) . . . . ?
Ca1 N1 C5 C10 121.2(3) . . . . ?
Ca1 N2 C3 C2 26.8(4) . . . . ?
Ca1 N2 C3 C17 -153.2(3) . . . . ?
Ca1 N2 C18 C19 71.7(4) . . . . ?
Ca1 N2 C18 C23 -103.0(3) . . . . ?
Ca1 C30 C31 B1 -80.6(3) . . . . ?
Ca1 C30 C31 B4 133.2(3) . . . . ?
Ca1 C30 C31 B5 171.3(2) . . . . ?
Ca1 C30 C31 B9 -118.6(4) . . . . ?
Ca1 C30 B1 C31 123.3(2) . . . . ?
Ca1 C30 B1 B2 -101.7(2) . . . . ?
Ca1 C30 B1 B8 -139.9(3) . . . . ?
Ca1 C30 B1 B9 157.5(3) . . . . ?
Ca1 C30 B2 B1 92.7(3) . . . . ?
Ca1 C30 B2 B3 -126.6(3) . . . . ?
Ca1 C30 B2 B7 -165.3(3) . . . . ?
Ca1 C30 B2 B8 131.3(3) . . . . ?
Ca1 C30 B3 B2 85.8(3) . . . . ?
Ca1 C30 B3 B4 -133.9(3) . . . . ?
Ca1 C30 B3 B6 -171.9(3) . . . . ?
Ca1 C30 B3 B7 124.5(3) . . . . ?
Ca1 C30 B4 C31 -107.2(4) . . . . ?
Ca1 C30 B4 B3 118.3(4) . . . . ?
Ca1 C30 B4 B5 -141.3(3) . . . . ?
Ca1 C30 B4 B6 156.5(3) . . . . ?
O1 C32 C33 C34 -24.0(19) . . . . ?
O1 C32A C33A C34A -29(2) . . . . ?
N1 C1 C2 C3 -22.1(6) . . . . ?
N1 C5 C6 C7 179.7(3) . . . . ?
N1 C5 C6 C11 -1.7(5) . . . . ?
N1 C5 C10 C9 -179.2(3) . . . . ?
N1 C5 C10 C14 -1.7(5) . . . . ?
N2 C18 C19 C20 -174.6(3) . . . . ?
N2 C18 C19 C24 3.9(5) . . . . ?
N2 C18 C23 C22 175.9(4) . . . . ?
N2 C18 C23 C27 -4.1(6) . . . . ?
C1 N1 C5 C6 108.4(4) . . . . ?
C1 N1 C5 C10 -75.1(4) . . . . ?
C1 C2 C3 N2 21.9(6) . . . . ?
C1 C2 C3 C17 -158.1(4) . . . . ?
C3 N2 C18 C19 -83.1(4) . . . . ?
C3 N2 C18 C23 102.2(4) . . . . ?
C4 C1 C2 C3 156.8(4) . . . . ?
C5 N1 C1 C2 167.0(3) . . . . ?
C5 N1 C1 C4 -11.7(5) . . . . ?
C5 C6 C7 C8 -1.8(6) . . . . ?
C5 C6 C11 C12 156.5(3) . . . . ?
C5 C6 C11 C13 -78.8(4) . . . . ?
C5 C10 C14 C15 -106.4(4) . . . . ?
C5 C10 C14 C16 128.7(4) . . . . ?
C6 C5 C10 C9 -2.8(5) . . . . ?
C6 C5 C10 C14 174.7(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C6 C11 C12 -25.0(5) . . . . ?
C7 C6 C11 C13 99.7(4) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C8 C9 C10 C5 0.7(6) . . . . ?
C8 C9 C10 C14 -176.9(4) . . . . ?
C9 C10 C14 C15 71.1(5) . . . . ?
C9 C10 C14 C16 -53.9(6) . . . . ?
C10 C5 C6 C7 3.3(5) . . . . ?
C10 C5 C6 C11 -178.1(3) . . . . ?
C11 C6 C7 C8 179.6(4) . . . . ?
C18 N2 C3 C2 -175.5(3) . . . . ?
C18 N2 C3 C17 4.5(5) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C18 C19 C24 C25 -108.5(4) . . . . ?
C18 C19 C24 C26 127.9(4) . . . . ?
C18 C23 C27 C28 128.0(4) . . . . ?
C18 C23 C27 C29 -107.2(5) . . . . ?
C19 C18 C23 C22 1.3(6) . . . . ?
C19 C18 C23 C27 -178.7(4) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C20 C19 C24 C25 70.0(5) . . . . ?
C20 C19 C24 C26 -53.6(5) . . . . ?
C20 C21 C22 C23 1.6(8) . . . . ?
C21 C22 C23 C18 -2.0(7) . . . . ?
C21 C22 C23 C27 177.9(5) . . . . ?
C22 C23 C27 C28 -51.9(5) . . . . ?
C22 C23 C27 C29 72.8(5) . . . . ?
C23 C18 C19 C20 -0.1(5) . . . . ?
C23 C18 C19 C24 178.4(4) . . . . ?
C24 C19 C20 C21 -179.0(4) . . . . ?
C30 C31 B1 B2 -39.1(3) . . . . ?
C30 C31 B1 B8 -101.2(3) . . . . ?
C30 C31 B1 B9 -141.1(3) . . . . ?
C30 C31 B4 B3 39.0(3) . . . . ?
C30 C31 B4 B5 140.8(3) . . . . ?
C30 C31 B4 B6 101.5(3) . . . . ?
C30 C31 B5 B4 -37.0(3) . . . . ?
C30 C31 B5 B6 2.9(4) . . . . ?
C30 C31 B5 B9 106.1(3) . . . . ?
C30 C31 B5 B10 65.4(4) . . . . ?
C30 C31 B9 B1 37.2(3) . . . . ?
C30 C31 B9 B5 -105.2(4) . . . . ?
C30 C31 B9 B8 -2.8(5) . . . . ?
C30 C31 B9 B10 -65.2(4) . . . . ?
C30 B1 B2 B3 -34.9(3) . . . . ?
C30 B1 B2 B7 -99.1(4) . . . . ?
C30 B1 B2 B8 -136.9(3) . . . . ?
C30 B1 B8 B2 37.9(3) . . . . ?
C30 B1 B8 B7 0.5(4) . . . . ?
C30 B1 B8 B9 -100.7(4) . . . . ?
C30 B1 B8 B10 -62.0(4) . . . . ?
C30 B1 B9 C31 -34.3(3) . . . . ?
C30 B1 B9 B5 -1.7(4) . . . . ?
C30 B1 B9 B8 99.6(4) . . . . ?
C30 B1 B9 B10 60.7(4) . . . . ?
C30 B2 B3 B4 -35.2(3) . . . . ?
C30 B2 B3 B6 -98.8(3) . . . . ?
C30 B2 B3 B7 -136.6(3) . . . . ?
C30 B2 B7 B3 38.0(3) . . . . ?
C30 B2 B7 B6 0.9(5) . . . . ?
C30 B2 B7 B8 -100.6(3) . . . . ?
C30 B2 B7 B10 -62.3(4) . . . . ?
C30 B2 B8 B1 -38.0(3) . . . . ?
C30 B2 B8 B7 100.0(3) . . . . ?
C30 B2 B8 B9 -0.7(5) . . . . ?
C30 B2 B8 B10 62.6(4) . . . . ?
C30 B3 B4 C31 -39.0(3) . . . . ?
C30 B3 B4 B5 -99.6(3) . . . . ?
C30 B3 B4 B6 -137.1(3) . . . . ?
C30 B3 B6 B4 37.6(3) . . . . ?
C30 B3 B6 B5 -0.6(5) . . . . ?
C30 B3 B6 B7 -100.8(4) . . . . ?
C30 B3 B6 B10 -63.9(4) . . . . ?
C30 B3 B7 B2 -38.4(3) . . . . ?
C30 B3 B7 B6 99.7(4) . . . . ?
C30 B3 B7 B8 -1.7(4) . . . . ?
C30 B3 B7 B10 62.5(4) . . . . ?
C30 B4 B5 C31 34.4(3) . . . . ?
C30 B4 B5 B6 -99.8(3) . . . . ?
C30 B4 B5 B9 1.9(4) . . . . ?
C30 B4 B5 B10 -61.8(4) . . . . ?
C30 B4 B6 B3 -37.5(3) . . . . ?
C30 B4 B6 B5 100.0(3) . . . . ?
C30 B4 B6 B7 -0.6(4) . . . . ?
C30 B4 B6 B10 62.0(4) . . . . ?
C31 C30 B1 B2 134.9(3) . . . . ?
C31 C30 B1 B8 96.8(4) . . . . ?
C31 C30 B1 B9 34.2(3) . . . . ?
C31 C30 B2 B1 -39.6(3) . . . . ?
C31 C30 B2 B3 101.1(3) . . . . ?
C31 C30 B2 B7 62.4(4) . . . . ?
C31 C30 B2 B8 -0.9(4) . . . . ?
C31 C30 B3 B2 -100.0(3) . . . . ?
C31 C30 B3 B4 40.3(3) . . . . ?
C31 C30 B3 B6 2.3(4) . . . . ?
C31 C30 B3 B7 -61.3(4) . . . . ?
C31 C30 B4 B3 -134.5(3) . . . . ?
C31 C30 B4 B5 -34.1(3) . . . . ?
C31 C30 B4 B6 -96.3(3) . . . . ?
C31 B1 B2 C30 38.9(3) . . . . ?
C31 B1 B2 B3 4.0(4) . . . . ?
C31 B1 B2 B7 -60.2(4) . . . . ?
C31 B1 B2 B8 -98.0(4) . . . . ?
C31 B1 B8 B2 99.2(3) . . . . ?
C31 B1 B8 B7 61.8(4) . . . . ?
C31 B1 B8 B9 -39.3(3) . . . . ?
C31 B1 B8 B10 -0.6(4) . . . . ?
C31 B1 B9 B5 32.7(3) . . . . ?
C31 B1 B9 B8 133.9(4) . . . . ?
C31 B1 B9 B10 95.1(4) . . . . ?
C31 B4 B5 B6 -134.2(3) . . . . ?
C31 B4 B5 B9 -32.5(3) . . . . ?
C31 B4 B5 B10 -96.2(4) . . . . ?
C31 B4 B6 B3 -98.8(3) . . . . ?
C31 B4 B6 B5 38.8(3) . . . . ?
C31 B4 B6 B7 -61.9(4) . . . . ?
C31 B4 B6 B10 0.8(4) . . . . ?
C31 B5 B6 B3 -1.3(4) . . . . ?
C31 B5 B6 B4 -39.0(3) . . . . ?
C31 B5 B6 B7 61.5(4) . . . . ?
C31 B5 B6 B10 98.6(4) . . . . ?
C31 B5 B9 B1 -32.5(3) . . . . ?
C31 B5 B9 B8 -95.6(4) . . . . ?
C31 B5 B9 B10 -133.4(3) . . . . ?
C31 B5 B10 B6 -98.7(3) . . . . ?
C31 B5 B10 B7 -60.8(5) . . . . ?
C31 B5 B10 B8 2.5(5) . . . . ?
C31 B5 B10 B9 39.8(3) . . . . ?
C31 B9 B10 B5 -39.3(3) . . . . ?
C31 B9 B10 B6 -2.3(4) . . . . ?
C31 B9 B10 B7 61.9(4) . . . . ?
C31 B9 B10 B8 98.5(4) . . . . ?
B1 C30 C31 B4 -146.2(3) . . . . ?
B1 C30 C31 B5 -108.1(4) . . . . ?
B1 C30 C31 B9 -38.1(4) . . . . ?
B1 C30 B2 B3 140.7(3) . . . . ?
B1 C30 B2 B7 101.9(4) . . . . ?
B1 C30 B2 B8 38.6(3) . . . . ?
B1 C30 B3 B2 -36.7(3) . . . . ?
B1 C30 B3 B4 103.6(3) . . . . ?
B1 C30 B3 B6 65.6(4) . . . . ?
B1 C30 B3 B7 2.1(4) . . . . ?
B1 C30 B4 C31 31.0(3) . . . . ?
B1 C30 B4 B3 -103.5(3) . . . . ?
B1 C30 B4 B5 -3.1(4) . . . . ?
B1 C30 B4 B6 -65.3(4) . . . . ?
B1 C31 B4 C30 -32.5(3) . . . . ?
B1 C31 B4 B3 6.5(4) . . . . ?
B1 C31 B4 B5 108.3(4) . . . . ?
B1 C31 B4 B6 69.0(4) . . . . ?
B1 C31 B5 B4 -105.6(4) . . . . ?
B1 C31 B5 B6 -65.7(4) . . . . ?
B1 C31 B5 B9 37.6(3) . . . . ?
B1 C31 B5 B10 -3.1(5) . . . . ?
B1 C31 B9 B5 -142.4(3) . . . . ?
B1 C31 B9 B8 -40.0(3) . . . . ?
B1 C31 B9 B10 -102.4(4) . . . . ?
B1 B2 B3 C30 35.0(3) . . . . ?
B1 B2 B3 B4 -0.2(4) . . . . ?
B1 B2 B3 B6 -63.9(4) . . . . ?
B1 B2 B3 B7 -101.7(4) . . . . ?
B1 B2 B7 B3 100.6(3) . . . . ?
B1 B2 B7 B6 63.4(4) . . . . ?
B1 B2 B7 B8 -38.0(3) . . . . ?
B1 B2 B7 B10 0.3(5) . . . . ?
B1 B2 B8 B7 138.0(3) . . . . ?
B1 B2 B8 B9 37.2(4) . . . . ?
B1 B2 B8 B10 100.6(4) . . . . ?
B1 B8 B9 C31 38.8(3) . . . . ?
B1 B8 B9 B5 99.2(4) . . . . ?
B1 B8 B9 B10 136.5(4) . . . . ?
B1 B8 B10 B5 -1.2(5) . . . . ?
B1 B8 B10 B6 61.7(5) . . . . ?
B1 B8 B10 B7 100.1(4) . . . . ?
B1 B8 B10 B9 -38.9(3) . . . . ?
B1 B9 B10 B5 -99.2(3) . . . . ?
B1 B9 B10 B6 -62.2(4) . . . . ?
B1 B9 B10 B7 2.0(4) . . . . ?
B1 B9 B10 B8 38.7(3) . . . . ?
B2 C30 C31 B1 40.5(3) . . . . ?
B2 C30 C31 B4 -105.7(3) . . . . ?
B2 C30 C31 B5 -67.7(4) . . . . ?
B2 C30 C31 B9 2.4(4) . . . . ?
B2 C30 B1 C31 -134.9(3) . . . . ?
B2 C30 B1 B8 -38.2(3) . . . . ?
B2 C30 B1 B9 -100.8(4) . . . . ?
B2 C30 B3 B4 140.3(3) . . . . ?
B2 C30 B3 B6 102.3(4) . . . . ?
B2 C30 B3 B7 38.7(3) . . . . ?
B2 C30 B4 C31 97.5(3) . . . . ?
B2 C30 B4 B3 -37.0(3) . . . . ?
B2 C30 B4 B5 63.4(4) . . . . ?
B2 C30 B4 B6 1.2(4) . . . . ?
B2 B1 B8 B7 -37.4(3) . . . . ?
B2 B1 B8 B9 -138.6(4) . . . . ?
B2 B1 B8 B10 -99.8(4) . . . . ?
B2 B1 B9 C31 -96.9(4) . . . . ?
B2 B1 B9 B5 -64.3(4) . . . . ?
B2 B1 B9 B8 37.0(3) . . . . ?
B2 B1 B9 B10 -1.9(4) . . . . ?
B2 B3 B4 C30 35.5(3) . . . . ?
B2 B3 B4 C31 -3.6(4) . . . . ?
B2 B3 B4 B5 -64.1(4) . . . . ?
B2 B3 B4 B6 -101.6(4) . . . . ?
B2 B3 B6 B4 100.6(3) . . . . ?
B2 B3 B6 B5 62.4(4) . . . . ?
B2 B3 B6 B7 -37.8(3) . . . . ?
B2 B3 B6 B10 -0.9(4) . . . . ?
B2 B3 B7 B6 138.2(4) . . . . ?
B2 B3 B7 B8 36.7(3) . . . . ?
B2 B3 B7 B10 100.9(4) . . . . ?
B2 B7 B8 B1 37.1(3) . . . . ?
B2 B7 B8 B9 100.8(4) . . . . ?
B2 B7 B8 B10 137.6(3) . . . . ?
B2 B7 B10 B5 62.3(5) . . . . ?
B2 B7 B10 B6 99.7(4) . . . . ?
B2 B7 B10 B8 -37.9(3) . . . . ?
B2 B7 B10 B9 -1.5(4) . . . . ?
B2 B8 B9 C31 2.1(5) . . . . ?
B2 B8 B9 B1 -36.7(3) . . . . ?
B2 B8 B9 B5 62.5(5) . . . . ?
B2 B8 B9 B10 99.8(4) . . . . ?
B2 B8 B10 B5 -63.6(4) . . . . ?
B2 B8 B10 B6 -0.7(5) . . . . ?
B2 B8 B10 B7 37.7(3) . . . . ?
B2 B8 B10 B9 -101.3(4) . . . . ?
B3 C30 C31 B1 104.8(3) . . . . ?
B3 C30 C31 B4 -41.4(3) . . . . ?
B3 C30 C31 B5 -3.3(4) . . . . ?
B3 C30 C31 B9 66.7(4) . . . . ?
B3 C30 B1 C31 -98.4(3) . . . . ?
B3 C30 B1 B2 36.6(3) . . . . ?
B3 C30 B1 B8 -1.6(4) . . . . ?
B3 C30 B1 B9 -64.2(4) . . . . ?
B3 C30 B2 B1 -140.7(3) . . . . ?
B3 C30 B2 B7 -38.7(3) . . . . ?
B3 C30 B2 B8 -102.0(4) . . . . ?
B3 C30 B4 C31 134.5(3) . . . . ?
B3 C30 B4 B5 100.4(3) . . . . ?
B3 C30 B4 B6 38.2(3) . . . . ?
B3 B2 B7 B6 -37.2(3) . . . . ?
B3 B2 B7 B8 -138.7(3) . . . . ?
B3 B2 B7 B10 -100.3(3) . . . . ?
B3 B2 B8 B1 -100.5(3) . . . . ?
B3 B2 B8 B7 37.4(3) . . . . ?
B3 B2 B8 B9 -63.3(5) . . . . ?
B3 B2 B8 B10 0.1(4) . . . . ?
B3 B4 B5 C31 96.3(3) . . . . ?
B3 B4 B5 B6 -38.0(3) . . . . ?
B3 B4 B5 B9 63.8(4) . . . . ?
B3 B4 B5 B10 0.1(5) . . . . ?
B3 B4 B6 B5 137.6(4) . . . . ?
B3 B4 B6 B7 36.9(3) . . . . ?
B3 B4 B6 B10 99.5(4) . . . . ?
B3 B6 B7 B2 36.8(3) . . . . ?
B3 B6 B7 B8 99.9(4) . . . . ?
B3 B6 B7 B10 138.2(4) . . . . ?
B3 B6 B10 B5 101.1(4) . . . . ?
B3 B6 B10 B7 -36.9(3) . . . . ?
B3 B6 B10 B8 1.0(5) . . . . ?
B3 B6 B10 B9 63.8(4) . . . . ?
B3 B7 B8 B1 0.7(4) . . . . ?
B3 B7 B8 B2 -36.4(3) . . . . ?
B3 B7 B8 B9 64.5(4) . . . . ?
B3 B7 B8 B10 101.2(3) . . . . ?
B3 B7 B10 B5 -0.1(5) . . . . ?
B3 B7 B10 B6 37.3(3) . . . . ?
B3 B7 B10 B8 -100.3(4) . . . . ?
B3 B7 B10 B9 -63.8(4) . . . . ?
B4 C30 C31 B1 146.2(3) . . . . ?
B4 C30 C31 B5 38.0(3) . . . . ?
B4 C30 C31 B9 108.1(4) . . . . ?
B4 C30 B1 C31 -31.1(3) . . . . ?
B4 C30 B1 B2 103.8(3) . . . . ?
B4 C30 B1 B8 65.6(4) . . . . ?
B4 C30 B1 B9 3.0(4) . . . . ?
B4 C30 B2 B1 -103.3(3) . . . . ?
B4 C30 B2 B3 37.4(3) . . . . ?
B4 C30 B2 B7 -1.3(4) . . . . ?
B4 C30 B2 B8 -64.6(4) . . . . ?
B4 C30 B3 B2 -140.3(3) . . . . ?
B4 C30 B3 B6 -38.0(3) . . . . ?
B4 C30 B3 B7 -101.6(3) . . . . ?
B4 C31 B1 C30 32.4(3) . . . . ?
B4 C31 B1 B2 -6.7(5) . . . . ?
B4 C31 B1 B8 -68.9(4) . . . . ?
B4 C31 B1 B9 -108.7(4) . . . . ?
B4 C31 B5 B6 39.9(3) . . . . ?
B4 C31 B5 B9 143.1(3) . . . . ?
B4 C31 B5 B10 102.4(4) . . . . ?
B4 C31 B9 B1 105.5(4) . . . . ?
B4 C31 B9 B5 -36.9(3) . . . . ?
B4 C31 B9 B8 65.5(5) . . . . ?
B4 C31 B9 B10 3.1(5) . . . . ?
B4 B3 B6 B5 -38.2(3) . . . . ?
B4 B3 B6 B7 -138.4(4) . . . . ?
B4 B3 B6 B10 -101.5(4) . . . . ?
B4 B3 B7 B2 -100.8(3) . . . . ?
B4 B3 B7 B6 37.4(3) . . . . ?
B4 B3 B7 B8 -64.0(4) . . . . ?
B4 B3 B7 B10 0.1(5) . . . . ?
B4 B5 B6 B3 37.7(3) . . . . ?
B4 B5 B6 B7 100.5(4) . . . . ?
B4 B5 B6 B10 137.6(4) . . . . ?
B4 B5 B9 C31 32.4(3) . . . . ?
B4 B5 B9 B1 -0.2(4) . . . . ?
B4 B5 B9 B8 -63.2(4) . . . . ?
B4 B5 B9 B10 -101.0(4) . . . . ?
B4 B5 B10 B6 -37.9(3) . . . . ?
B4 B5 B10 B7 0.0(5) . . . . ?
B4 B5 B10 B8 63.2(5) . . . . ?
B4 B5 B10 B9 100.5(4) . . . . ?
B4 B6 B7 B2 -0.1(5) . . . . ?
B4 B6 B7 B3 -36.9(3) . . . . ?
B4 B6 B7 B8 63.0(4) . . . . ?
B4 B6 B7 B10 101.4(4) . . . . ?
B4 B6 B10 B5 38.3(3) . . . . ?
B4 B6 B10 B7 -99.8(4) . . . . ?
B4 B6 B10 B8 -61.9(4) . . . . ?
B4 B6 B10 B9 1.0(4) . . . . ?
B5 C31 B1 C30 103.6(4) . . . . ?
B5 C31 B1 B2 64.6(4) . . . . ?
B5 C31 B1 B8 2.4(4) . . . . ?
B5 C31 B1 B9 -37.4(4) . . . . ?
B5 C31 B4 C30 -140.8(3) . . . . ?
B5 C31 B4 B3 -101.8(3) . . . . ?
B5 C31 B4 B6 -39.3(3) . . . . ?
B5 C31 B9 B1 142.4(3) . . . . ?
B5 C31 B9 B8 102.4(4) . . . . ?
B5 C31 B9 B10 40.0(3) . . . . ?
B5 B4 B6 B3 -137.6(4) . . . . ?
B5 B4 B6 B7 -100.7(4) . . . . ?
B5 B4 B6 B10 -38.0(3) . . . . ?
B5 B6 B7 B2 -64.1(4) . . . . ?
B5 B6 B7 B3 -100.8(4) . . . . ?
B5 B6 B7 B8 -0.9(5) . . . . ?
B5 B6 B7 B10 37.4(3) . . . . ?
B5 B6 B10 B7 -138.0(4) . . . . ?
B5 B6 B10 B8 -100.1(4) . . . . ?
B5 B6 B10 B9 -37.3(3) . . . . ?
B5 B9 B10 B6 37.0(3) . . . . ?
B5 B9 B10 B7 101.2(4) . . . . ?
B5 B9 B10 B8 137.8(4) . . . . ?
B6 B3 B4 C30 137.1(3) . . . . ?
B6 B3 B4 C31 98.0(4) . . . . ?
B6 B3 B4 B5 37.4(3) . . . . ?
B6 B3 B7 B2 -138.2(4) . . . . ?
B6 B3 B7 B8 -101.4(4) . . . . ?
B6 B3 B7 B10 -37.2(4) . . . . ?
B6 B4 B5 C31 134.2(3) . . . . ?
B6 B4 B5 B9 101.8(4) . . . . ?
B6 B4 B5 B10 38.0(4) . . . . ?
B6 B5 B9 C31 95.9(3) . . . . ?
B6 B5 B9 B1 63.4(4) . . . . ?
B6 B5 B9 B8 0.3(5) . . . . ?
B6 B5 B9 B10 -37.5(3) . . . . ?
B6 B5 B10 B7 37.9(4) . . . . ?
B6 B5 B10 B8 101.2(4) . . . . ?
B6 B5 B10 B9 138.5(4) . . . . ?
B6 B7 B8 B1 -62.6(4) . . . . ?
B6 B7 B8 B2 -99.7(3) . . . . ?
B6 B7 B8 B9 1.2(5) . . . . ?
B6 B7 B8 B10 37.9(3) . . . . ?
B6 B7 B10 B5 -37.4(4) . . . . ?
B6 B7 B10 B8 -137.5(3) . . . . ?
B6 B7 B10 B9 -101.1(4) . . . . ?
B7 B2 B3 C30 136.6(3) . . . . ?
B7 B2 B3 B4 101.4(3) . . . . ?
B7 B2 B3 B6 37.8(3) . . . . ?
B7 B2 B8 B1 -138.0(3) . . . . ?
B7 B2 B8 B9 -100.7(4) . . . . ?
B7 B2 B8 B10 -37.4(3) . . . . ?
B7 B3 B4 C30 99.5(3) . . . . ?
B7 B3 B4 C31 60.4(4) . . . . ?
B7 B3 B4 B5 -0.1(4) . . . . ?
B7 B3 B4 B6 -37.6(3) . . . . ?
B7 B3 B6 B4 138.4(4) . . . . ?
B7 B3 B6 B5 100.2(4) . . . . ?
B7 B3 B6 B10 36.8(3) . . . . ?
B7 B6 B10 B5 138.0(4) . . . . ?
B7 B6 B10 B8 37.9(3) . . . . ?
B7 B6 B10 B9 100.8(4) . . . . ?
B7 B8 B9 C31 -61.3(5) . . . . ?
B7 B8 B9 B1 -100.1(4) . . . . ?
B7 B8 B9 B5 -0.9(5) . . . . ?
B7 B8 B9 B10 36.4(3) . . . . ?
B7 B8 B10 B5 -101.3(4) . . . . ?
B7 B8 B10 B6 -38.3(3) . . . . ?
B7 B8 B10 B9 -139.0(3) . . . . ?
B8 B1 B2 C30 136.9(3) . . . . ?
B8 B1 B2 B3 102.0(4) . . . . ?
B8 B1 B2 B7 37.8(3) . . . . ?
B8 B1 B9 C31 -133.9(4) . . . . ?
B8 B1 B9 B5 -101.3(4) . . . . ?
B8 B1 B9 B10 -38.9(3) . . . . ?
B8 B2 B3 C30 99.4(3) . . . . ?
B8 B2 B3 B4 64.2(4) . . . . ?
B8 B2 B3 B6 0.5(4) . . . . ?
B8 B2 B3 B7 -37.3(3) . . . . ?
B8 B2 B7 B3 138.7(3) . . . . ?
B8 B2 B7 B6 101.5(4) . . . . ?
B8 B2 B7 B10 38.3(3) . . . . ?
B8 B7 B10 B5 100.2(4) . . . . ?
B8 B7 B10 B6 137.5(3) . . . . ?
B8 B7 B10 B9 36.4(3) . . . . ?
B8 B9 B10 B5 -137.8(4) . . . . ?
B8 B9 B10 B6 -100.9(4) . . . . ?
B8 B9 B10 B7 -36.6(3) . . . . ?
B9 C31 B1 C30 141.1(3) . . . . ?
B9 C31 B1 B2 102.0(4) . . . . ?
B9 C31 B1 B8 39.8(3) . . . . ?
B9 C31 B4 C30 -104.0(4) . . . . ?
B9 C31 B4 B3 -65.0(4) . . . . ?
B9 C31 B4 B5 36.8(3) . . . . ?
B9 C31 B4 B6 -2.5(4) . . . . ?
B9 C31 B5 B4 -143.1(3) . . . . ?
B9 C31 B5 B6 -103.2(3) . . . . ?
B9 C31 B5 B10 -40.7(3) . . . . ?
B9 B1 B2 C30 100.1(3) . . . . ?
B9 B1 B2 B3 65.2(4) . . . . ?
B9 B1 B2 B7 1.0(4) . . . . ?
B9 B1 B2 B8 -36.8(3) . . . . ?
B9 B1 B8 B2 138.6(4) . . . . ?
B9 B1 B8 B7 101.2(4) . . . . ?
B9 B1 B8 B10 38.7(3) . . . . ?
B9 B5 B6 B3 -62.5(4) . . . . ?
B9 B5 B6 B4 -100.1(4) . . . . ?
B9 B5 B6 B7 0.4(5) . . . . ?
B9 B5 B6 B10 37.4(3) . . . . ?
B9 B5 B10 B6 -138.5(4) . . . . ?
B9 B5 B10 B7 -100.6(4) . . . . ?
B9 B5 B10 B8 -37.3(4) . . . . ?
B9 B8 B10 B5 37.7(3) . . . . ?
B9 B8 B10 B6 100.6(4) . . . . ?
B9 B8 B10 B7 139.0(3) . . . . ?
B10 B5 B6 B3 -99.9(4) . . . . ?
B10 B5 B6 B4 -137.6(4) . . . . ?
B10 B5 B6 B7 -37.1(3) . . . . ?
B10 B5 B9 C31 133.4(3) . . . . ?
B10 B5 B9 B1 100.9(4) . . . . ?
B10 B5 B9 B8 37.8(3) . . . . ?
B10 B6 B7 B2 -101.5(4) . . . . ?
B10 B6 B7 B3 -138.2(4) . . . . ?
B10 B6 B7 B8 -38.4(3) . . . . ?
B10 B7 B8 B1 -100.5(4) . . . . ?
B10 B7 B8 B2 -137.6(3) . . . . ?
B10 B7 B8 B9 -36.8(3) . . . . ?
B10 B8 B9 C31 -97.7(4) . . . . ?
B10 B8 B9 B1 -136.5(4) . . . . ?
B10 B8 B9 B5 -37.3(3) . . . . ?
C32 O1 C35 C34 37.9(14) . . . . ?
C32 C33 C34 C35 46.7(18) . . . . ?
C33 C34 C35 O1 -49.9(14) . . . . ?
C35 O1 C32 C33 -8.8(18) . . . . ?
C32A O1 C35A C34A -26.4(16) . . . . ?
C32A C33A C34A C35A 12(2) . . . . ?
C33A C34A C35A O1 9(2) . . . . ?
C35A O1 C32A C33A 36.1(19) . . . . ?

####################################################################### 
# 
# 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_s23msh104-cpd-2
_database_code_depnum_ccdc_archive 'CCDC 2332978'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H52 B10 Ca N2'
_chemical_formula_sum            'C31 H52 B10 Ca N2'
_chemical_formula_weight         600.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.5052(8)
_cell_length_b                   11.9353(3)
_cell_length_c                   13.8858(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3564.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.7980
_cell_measurement_theta_min      4.1120
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56893
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.050
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21906
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.477
_diffrn_reflns_theta_min         3.703
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                4936
_reflns_number_total             5999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.492(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.013
_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)+(0.0844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          
;
The asymmetric unit equates to a monomer conraining once calcium centre. 
In the gross sructure, this gives rise to 1-D polymers which propogate 
along c, by virtue of the associated 21 screw parallel to this axis. 
The hydrogens attached to B6, B7 and B10 were located and refined at 
a distance of 1.12 Å from the relevant parent atoms.
Data completeness for this structure was hampered by a small number 
of poor frame-sets late in the data collection which were omitted to 
avoid introducing errors into the dataset as a whole. The sample was 
very small in size, and the Rint value reflects this to a degree. 
While the R1 and wR2 values are compellingly unremarkable, given 
our observations with the raw data, we present this model as a 
solid-state characterisation and definitive spatial arrangement 
of the atoms, rather than presenting any over-interpretation 
of the associated metric data. 

 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.508(17)
 0.492(17)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B6-H6 = B10-H10A = B7-H7
 1.12 with sigma of 0.005
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
4.d Boron cage BH refined with riding coordinates:
 C31(H31), B1(H1), B2(H2), B3(H3A), B4(H4), B5(H5), B8(H8A), B9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.33315(4) 0.67315(7) 0.46247(9) 0.0250(2) Uani 1 1 d . . . . .
N1 N 0.4363(2) 0.6464(3) 0.4964(3) 0.0262(10) Uani 1 1 d . . . . .
N2 N 0.35732(19) 0.8613(3) 0.4554(4) 0.0264(9) Uani 1 1 d . . . . .
C1 C 0.4861(3) 0.6619(4) 0.6582(4) 0.0372(14) Uani 1 1 d . . . . .
H1A H 0.4610 0.6311 0.7108 0.056 Uiso 1 1 calc R U . . .
H1B H 0.5114 0.7241 0.6825 0.056 Uiso 1 1 calc R U . . .
H1C H 0.5134 0.6034 0.6325 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4434(3) 0.7043(4) 0.5785(4) 0.0270(12) Uani 1 1 d . . . . .
C3 C 0.4119(3) 0.8050(4) 0.5996(4) 0.0308(12) Uani 1 1 d . . . . .
H3 H 0.4105 0.8227 0.6663 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3818(3) 0.8852(4) 0.5395(4) 0.0287(12) Uani 1 1 d . . . . .
C5 C 0.3811(3) 1.0032(5) 0.5807(5) 0.0409(16) Uani 1 1 d . . . . .
H5A H 0.3508 1.0488 0.5456 0.061 Uiso 1 1 calc R U . . .
H5B H 0.4225 1.0367 0.5742 0.061 Uiso 1 1 calc R U . . .
H5C H 0.3696 1.0003 0.6490 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4840(2) 0.5683(4) 0.4683(4) 0.0276(11) Uani 1 1 d . . . . .
C7 C 0.4723(3) 0.4519(4) 0.4698(4) 0.0301(11) Uani 1 1 d . . . . .
C8 C 0.5189(3) 0.3802(4) 0.4374(4) 0.0352(14) Uani 1 1 d . . . . .
H8 H 0.5119 0.3016 0.4390 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5748(3) 0.4198(5) 0.4032(4) 0.0375(14) Uani 1 1 d . . . . .
H9 H 0.6056 0.3691 0.3809 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5857(3) 0.5331(4) 0.4014(5) 0.0342(12) Uani 1 1 d . . . . .
H10 H 0.6242 0.5602 0.3773 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5411(3) 0.6095(4) 0.4347(4) 0.0313(13) Uani 1 1 d . . . . .
C12 C 0.4128(3) 0.4015(4) 0.5090(4) 0.0310(13) Uani 1 1 d . . . . .
H12 H 0.3813 0.4629 0.5137 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4236(3) 0.3553(5) 0.6113(5) 0.0434(15) Uani 1 1 d . . . . .
H13A H 0.3851 0.3217 0.6354 0.065 Uiso 1 1 calc R U . . .
H13B H 0.4362 0.4166 0.6540 0.065 Uiso 1 1 calc R U . . .
H13C H 0.4564 0.2984 0.6095 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3854(3) 0.3097(4) 0.4452(5) 0.0408(16) Uani 1 1 d . . . . .
H14A H 0.4115 0.2425 0.4493 0.061 Uiso 1 1 calc R U . . .
H14B H 0.3840 0.3358 0.3783 0.061 Uiso 1 1 calc R U . . .
H14C H 0.3433 0.2918 0.4670 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5553(3) 0.7342(4) 0.4300(4) 0.0337(13) Uani 1 1 d . . . . .
H15 H 0.5168 0.7757 0.4489 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5732(4) 0.7717(5) 0.3282(5) 0.0461(17) Uani 1 1 d . . . . .
H16A H 0.6110 0.7324 0.3080 0.069 Uiso 1 1 calc R U . . .
H16B H 0.5808 0.8527 0.3280 0.069 Uiso 1 1 calc R U . . .
H16C H 0.5393 0.7541 0.2836 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6068(4) 0.7667(6) 0.5007(6) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.5947 0.7446 0.5660 0.091 Uiso 1 1 calc R U . . .
H17B H 0.6133 0.8479 0.4984 0.091 Uiso 1 1 calc R U . . .
H17C H 0.6454 0.7283 0.4829 0.091 Uiso 1 1 calc R U . . .
C18 C 0.3338(3) 0.9509(4) 0.3945(4) 0.0273(11) Uani 1 1 d . . . . .
C19 C 0.2709(3) 0.9797(4) 0.3979(4) 0.0316(12) Uani 1 1 d . . . . .
C20 C 0.2503(3) 1.0695(4) 0.3417(5) 0.0378(14) Uani 1 1 d . . . . .
H20 H 0.2078 1.0911 0.3444 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2903(3) 1.1272(4) 0.2825(5) 0.0373(14) Uani 1 1 d . . . . .
H21 H 0.2760 1.1901 0.2469 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3512(3) 1.0935(4) 0.2752(5) 0.0369(14) Uani 1 1 d . . . . .
H22 H 0.3780 1.1314 0.2316 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3748(3) 1.0048(4) 0.3301(4) 0.0314(13) Uani 1 1 d . . . . .
C24 C 0.2239(3) 0.9169(4) 0.4604(5) 0.0347(12) Uani 1 1 d . . . . .
H24 H 0.2420 0.8414 0.4742 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2140(3) 0.9747(5) 0.5570(5) 0.0456(16) Uani 1 1 d . . . . .
H25A H 0.2520 0.9684 0.5958 0.068 Uiso 1 1 calc R U . . .
H25B H 0.1794 0.9388 0.5911 0.068 Uiso 1 1 calc R U . . .
H25C H 0.2044 1.0539 0.5463 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1623(3) 0.8979(5) 0.4091(5) 0.0424(15) Uani 1 1 d . . . . .
H26A H 0.1412 0.9699 0.3999 0.064 Uiso 1 1 calc R U . . .
H26B H 0.1360 0.8485 0.4481 0.064 Uiso 1 1 calc R U . . .
H26C H 0.1700 0.8631 0.3463 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4409(3) 0.9664(4) 0.3149(5) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.4471 0.8951 0.3515 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4543(4) 0.9431(6) 0.2080(5) 0.0514(18) Uani 1 1 d . . . . .
H28A H 0.4517 1.0133 0.1716 0.077 Uiso 1 1 calc R U . . .
H28B H 0.4236 0.8898 0.1831 0.077 Uiso 1 1 calc R U . . .
H28C H 0.4961 0.9114 0.2013 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4873(3) 1.0532(5) 0.3533(7) 0.057(2) Uani 1 1 d . . . . .
H29A H 0.5298 1.0288 0.3388 0.085 Uiso 1 1 calc R U . . .
H29B H 0.4823 1.0605 0.4232 0.085 Uiso 1 1 calc R U . . .
H29C H 0.4794 1.1257 0.3226 0.085 Uiso 1 1 calc R U . . .
C30 C 0.2597(3) 0.6038(4) 0.5960(4) 0.0333(13) Uani 1 1 d . . . . .
C31 C 0.1933(3) 0.5311(4) 0.5943(4) 0.0318(12) Uani 1 1 d . . . . .
H31 H 0.1745 0.5015 0.5235 0.038 Uiso 1 1 calc R U . . .
B1 B 0.2575(4) 0.4665(5) 0.6353(5) 0.0344(16) Uani 1 1 d . . . . .
H1 H 0.2824 0.3973 0.5968 0.041 Uiso 1 1 calc R U . . .
B2 B 0.2969(3) 0.5702(5) 0.7014(5) 0.0304(14) Uani 1 1 d . . . . .
H2 H 0.3488 0.5699 0.7087 0.037 Uiso 1 1 calc R U . . .
B3 B 0.2546(3) 0.6965(5) 0.6904(5) 0.0307(14) Uani 1 1 d . . . . .
H3A H 0.2781 0.7802 0.6908 0.037 Uiso 1 1 calc R U . . .
B4 B 0.1895(3) 0.6694(5) 0.6165(5) 0.0331(14) Uani 1 1 d . . . . .
H4 H 0.1701 0.7334 0.5658 0.040 Uiso 1 1 calc R U . . .
B5 B 0.2498(3) 0.4697(5) 0.7628(5) 0.0332(15) Uani 1 1 d . . . . .
H5 H 0.2701 0.4033 0.8104 0.040 Uiso 1 1 calc R U . . .
B6 B 0.2477(3) 0.6143(5) 0.7967(5) 0.0293(14) Uani 1 1 d D . . . .
B7 B 0.1801(3) 0.6774(5) 0.7438(5) 0.0298(14) Uani 1 1 d D . . . .
B8 B 0.1397(3) 0.5717(5) 0.6788(5) 0.0296(13) Uani 1 1 d . . . . .
H8A H 0.0879 0.5719 0.6703 0.036 Uiso 1 1 calc R U . . .
B9 B 0.1830(3) 0.4454(5) 0.6903(5) 0.0334(14) Uani 1 1 d . . . . .
H9A H 0.1590 0.3621 0.6893 0.040 Uiso 1 1 calc R U . . .
B10 B 0.1773(3) 0.5375(5) 0.7874(5) 0.0294(13) Uani 1 1 d D . . . .
H7 H 0.154(2) 0.749(3) 0.778(4) 0.038(17) Uiso 1 1 d D . . . .
H10A H 0.149(2) 0.520(4) 0.854(3) 0.038(16) Uiso 1 1 d D . . . .
H6 H 0.266(2) 0.647(4) 0.8670(19) 0.025(14) Uiso 1 1 d 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
Ca1 N1 2.290(5) . ?
Ca1 N2 2.307(4) . ?
Ca1 C30 2.572(6) . ?
N1 C2 1.342(7) . ?
N1 C6 1.440(6) . ?
N2 C4 1.313(7) . ?
N2 C18 1.454(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(8) . ?
C2 C3 1.410(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(8) . ?
C4 C5 1.521(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.411(6) . ?
C6 C11 1.403(8) . ?
C7 C8 1.393(7) . ?
C7 C12 1.515(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(8) . ?
C11 C15 1.521(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.541(8) . ?
C12 C14 1.527(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.531(9) . ?
C15 C17 1.530(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.396(8) . ?
C18 C23 1.411(8) . ?
C19 C20 1.399(8) . ?
C19 C24 1.529(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(8) . ?
C23 C27 1.509(8) . ?
C24 H24 1.0000 . ?
C24 C25 1.523(9) . ?
C24 C26 1.521(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.537(10) . ?
C27 C29 1.533(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.671(8) . ?
C30 B1 1.728(8) . ?
C30 B2 1.715(9) . ?
C30 B3 1.719(8) . ?
C30 B4 1.725(9) . ?
C31 H31 1.1200 . ?
C31 B1 1.680(9) . ?
C31 B4 1.681(8) . ?
C31 B8 1.715(9) . ?
C31 B9 1.695(9) . ?
B1 H1 1.1200 . ?
B1 B2 1.759(9) . ?
B1 B5 1.779(10) . ?
B1 B9 1.792(10) . ?
B2 H2 1.1200 . ?
B2 B3 1.768(9) . ?
B2 B5 1.786(9) . ?
B2 B6 1.775(9) . ?
B3 H3A 1.1200 . ?
B3 B4 1.765(10) . ?
B3 B6 1.778(9) . ?
B3 B7 1.780(9) . ?
B4 H4 1.1200 . ?
B4 B7 1.781(10) . ?
B4 B8 1.805(9) . ?
B5 H5 1.1200 . ?
B5 B6 1.790(8) . ?
B5 B9 1.778(10) . ?
B5 B10 1.790(10) . ?
B6 Ca1 2.969(7) 4 ?
B6 B7 1.794(10) . ?
B6 B10 1.775(9) . ?
B6 H6 1.120(7) . ?
B7 Ca1 3.050(7) 4 ?
B7 B8 1.778(9) . ?
B7 B10 1.778(8) . ?
B7 H7 1.120(7) . ?
B8 H8A 1.1200 . ?
B8 B9 1.780(9) . ?
B8 B10 1.759(10) . ?
B9 H9A 1.1200 . ?
B9 B10 1.743(9) . ?
B10 Ca1 2.930(7) 4 ?
B10 H10A 1.121(7) . ?

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
N1 Ca1 N2 85.77(15) . . ?
N1 Ca1 C30 113.66(18) . . ?
N2 Ca1 C30 118.83(18) . . ?
C2 N1 Ca1 102.3(4) . . ?
C2 N1 C6 118.8(5) . . ?
C6 N1 Ca1 136.4(3) . . ?
C4 N2 Ca1 105.3(3) . . ?
C4 N2 C18 119.9(4) . . ?
C18 N2 Ca1 131.4(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.0(5) . . ?
N1 C2 C3 124.1(5) . . ?
C3 C2 C1 114.9(5) . . ?
C2 C3 H3 114.0 . . ?
C2 C3 C4 132.0(5) . . ?
C4 C3 H3 114.0 . . ?
N2 C4 C3 123.9(4) . . ?
N2 C4 C5 122.1(5) . . ?
C3 C4 C5 114.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.4(5) . . ?
C11 C6 N1 119.1(4) . . ?
C11 C6 C7 120.4(5) . . ?
C6 C7 C12 123.1(5) . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 C12 118.7(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.3(5) . . ?
C10 C11 C6 118.7(5) . . ?
C10 C11 C15 119.0(5) . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C13 110.2(5) . . ?
C7 C12 C14 113.7(5) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 109.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 112.1(5) . . ?
C11 C15 C17 111.5(5) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 109.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.9(5) . . ?
C19 C18 C23 121.0(5) . . ?
C23 C18 N2 119.1(5) . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 C24 122.6(5) . . ?
C20 C19 C24 118.9(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C27 122.6(5) . . ?
C22 C23 C18 117.6(6) . . ?
C22 C23 C27 119.7(6) . . ?
C19 C24 H24 107.1 . . ?
C25 C24 C19 111.7(5) . . ?
C25 C24 H24 107.1 . . ?
C26 C24 C19 112.5(6) . . ?
C26 C24 H24 107.1 . . ?
C26 C24 C25 111.0(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.2 . . ?
C23 C27 C28 111.5(5) . . ?
C23 C27 C29 111.0(5) . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C29 C27 C28 109.7(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Ca1 133.0(4) . . ?
C31 C30 B1 59.2(4) . . ?
C31 C30 B2 106.8(4) . . ?
C31 C30 B3 106.8(5) . . ?
C31 C30 B4 59.3(4) . . ?
B1 C30 Ca1 123.4(4) . . ?
B2 C30 Ca1 113.8(4) . . ?
B2 C30 B1 61.5(4) . . ?
B2 C30 B3 62.0(4) . . ?
B2 C30 B4 111.9(5) . . ?
B3 C30 Ca1 112.4(3) . . ?
B3 C30 B1 111.6(4) . . ?
B3 C30 B4 61.7(4) . . ?
B4 C30 Ca1 120.7(4) . . ?
B4 C30 B1 110.7(5) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 B1 62.1(4) . . ?
C30 C31 B4 61.9(4) . . ?
C30 C31 B8 114.7(4) . . ?
C30 C31 B9 114.4(5) . . ?
B1 C31 H31 116.7 . . ?
B1 C31 B4 115.4(5) . . ?
B1 C31 B8 116.8(5) . . ?
B1 C31 B9 64.1(4) . . ?
B4 C31 H31 116.9 . . ?
B4 C31 B8 64.2(4) . . ?
B4 C31 B9 116.2(5) . . ?
B8 C31 H31 116.5 . . ?
B9 C31 H31 116.9 . . ?
B9 C31 B8 62.9(4) . . ?
C30 B1 H1 122.3 . . ?
C30 B1 B2 58.9(4) . . ?
C30 B1 B5 107.2(5) . . ?
C30 B1 B9 107.1(5) . . ?
C31 B1 C30 58.7(4) . . ?
C31 B1 H1 124.8 . . ?
C31 B1 B2 104.5(4) . . ?
C31 B1 B5 104.6(5) . . ?
C31 B1 B9 58.3(4) . . ?
B2 B1 H1 122.4 . . ?
B2 B1 B5 60.7(4) . . ?
B2 B1 B9 107.9(5) . . ?
B5 B1 H1 122.3 . . ?
B5 B1 B9 59.7(4) . . ?
B9 B1 H1 121.9 . . ?
C30 B2 B1 59.6(4) . . ?
C30 B2 H2 122.8 . . ?
C30 B2 B3 59.1(4) . . ?
C30 B2 B5 107.5(5) . . ?
C30 B2 B6 106.8(5) . . ?
B1 B2 H2 121.7 . . ?
B1 B2 B3 107.9(5) . . ?
B1 B2 B5 60.2(4) . . ?
B1 B2 B6 108.1(5) . . ?
B3 B2 H2 121.5 . . ?
B3 B2 B5 108.8(5) . . ?
B3 B2 B6 60.3(4) . . ?
B5 B2 H2 121.3 . . ?
B6 B2 H2 121.9 . . ?
B6 B2 B5 60.3(4) . . ?
C30 B3 B2 58.9(4) . . ?
C30 B3 H3A 123.3 . . ?
C30 B3 B4 59.3(4) . . ?
C30 B3 B6 106.4(4) . . ?
C30 B3 B7 107.0(5) . . ?
B2 B3 H3A 121.8 . . ?
B2 B3 B6 60.1(4) . . ?
B2 B3 B7 108.6(4) . . ?
B4 B3 B2 107.6(4) . . ?
B4 B3 H3A 121.6 . . ?
B4 B3 B6 108.4(4) . . ?
B4 B3 B7 60.3(4) . . ?
B6 B3 H3A 121.8 . . ?
B6 B3 B7 60.6(4) . . ?
B7 B3 H3A 121.3 . . ?
C30 B4 B3 59.0(4) . . ?
C30 B4 H4 122.1 . . ?
C30 B4 B7 106.7(5) . . ?
C30 B4 B8 107.8(4) . . ?
C31 B4 C30 58.8(3) . . ?
C31 B4 B3 104.4(5) . . ?
C31 B4 H4 124.9 . . ?
C31 B4 B7 103.9(4) . . ?
C31 B4 B8 58.8(3) . . ?
B3 B4 H4 122.4 . . ?
B3 B4 B7 60.2(4) . . ?
B3 B4 B8 108.1(5) . . ?
B7 B4 H4 123.1 . . ?
B7 B4 B8 59.5(4) . . ?
B8 B4 H4 121.4 . . ?
B1 B5 B2 59.1(4) . . ?
B1 B5 H5 122.4 . . ?
B1 B5 B6 106.5(5) . . ?
B1 B5 B10 106.2(5) . . ?
B2 B5 H5 122.4 . . ?
B2 B5 B6 59.5(4) . . ?
B2 B5 B10 106.3(4) . . ?
B6 B5 H5 122.5 . . ?
B6 B5 B10 59.4(4) . . ?
B9 B5 B1 60.5(4) . . ?
B9 B5 B2 107.3(5) . . ?
B9 B5 H5 122.2 . . ?
B9 B5 B6 106.6(5) . . ?
B9 B5 B10 58.5(4) . . ?
B10 B5 H5 123.1 . . ?
Ca1 B6 H6 56(3) 4 . ?
B2 B6 Ca1 176.1(4) . 4 ?
B2 B6 B3 59.7(4) . . ?
B2 B6 B5 60.1(4) . . ?
B2 B6 B7 107.6(5) . . ?
B2 B6 B10 107.5(4) . . ?
B2 B6 H6 123(3) . . ?
B3 B6 Ca1 124.2(4) . 4 ?
B3 B6 B5 108.2(5) . . ?
B3 B6 B7 59.8(4) . . ?
B3 B6 H6 120(3) . . ?
B5 B6 Ca1 116.6(4) . 4 ?
B5 B6 B7 108.6(5) . . ?
B5 B6 H6 124(3) . . ?
B7 B6 Ca1 75.2(3) . 4 ?
B7 B6 H6 120(3) . . ?
B10 B6 Ca1 71.3(3) . 4 ?
B10 B6 B3 107.2(5) . . ?
B10 B6 B5 60.3(4) . . ?
B10 B6 B7 59.8(4) . . ?
B10 B6 H6 123(3) . . ?
Ca1 B7 H7 63(3) 4 . ?
B3 B7 Ca1 120.0(4) . 4 ?
B3 B7 B4 59.4(4) . . ?
B3 B7 B6 59.7(4) . . ?
B3 B7 H7 122(3) . . ?
B4 B7 Ca1 175.8(4) . 4 ?
B4 B7 B6 106.9(5) . . ?
B4 B7 H7 121(3) . . ?
B6 B7 Ca1 70.2(3) . 4 ?
B6 B7 H7 123(3) . . ?
B8 B7 Ca1 116.6(3) . 4 ?
B8 B7 B3 108.6(5) . . ?
B8 B7 B4 60.9(4) . . ?
B8 B7 B6 107.8(4) . . ?
B8 B7 H7 121(3) . . ?
B10 B7 Ca1 69.0(3) . 4 ?
B10 B7 B3 107.0(4) . . ?
B10 B7 B4 106.9(4) . . ?
B10 B7 B6 59.6(3) . . ?
B10 B7 B8 59.3(4) . . ?
B10 B7 H7 123(3) . . ?
C31 B8 B4 57.0(3) . . ?
C31 B8 B7 102.7(4) . . ?
C31 B8 H8A 126.7 . . ?
C31 B8 B9 58.0(3) . . ?
C31 B8 B10 102.2(4) . . ?
B4 B8 H8A 122.6 . . ?
B7 B8 B4 59.6(4) . . ?
B7 B8 H8A 122.6 . . ?
B7 B8 B9 107.4(5) . . ?
B9 B8 B4 106.2(5) . . ?
B9 B8 H8A 122.2 . . ?
B10 B8 B4 106.7(5) . . ?
B10 B8 B7 60.3(3) . . ?
B10 B8 H8A 123.3 . . ?
B10 B8 B9 59.0(4) . . ?
C31 B9 B1 57.5(4) . . ?
C31 B9 B5 104.0(5) . . ?
C31 B9 B8 59.1(3) . . ?
C31 B9 H9A 125.8 . . ?
C31 B9 B10 103.7(4) . . ?
B1 B9 H9A 122.0 . . ?
B5 B9 B1 59.8(4) . . ?
B5 B9 B8 109.6(4) . . ?
B5 B9 H9A 121.6 . . ?
B8 B9 B1 108.1(4) . . ?
B8 B9 H9A 120.6 . . ?
B10 B9 B1 107.7(5) . . ?
B10 B9 B5 61.1(4) . . ?
B10 B9 B8 59.9(4) . . ?
B10 B9 H9A 122.5 . . ?
Ca1 B10 H10A 52(3) 4 . ?
B5 B10 Ca1 118.3(4) . 4 ?
B5 B10 H10A 123(3) . . ?
B6 B10 Ca1 73.7(3) . 4 ?
B6 B10 B5 60.3(4) . . ?
B6 B10 B7 60.7(4) . . ?
B6 B10 H10A 120(3) . . ?
B7 B10 Ca1 76.4(3) . 4 ?
B7 B10 B5 109.3(5) . . ?
B7 B10 H10A 118(3) . . ?
B8 B10 Ca1 123.2(3) . 4 ?
B8 B10 B5 110.0(5) . . ?
B8 B10 B6 109.6(4) . . ?
B8 B10 B7 60.4(4) . . ?
B8 B10 H10A 120(3) . . ?
B9 B10 Ca1 174.5(4) . 4 ?
B9 B10 B5 60.4(4) . . ?
B9 B10 B6 108.8(5) . . ?
B9 B10 B7 109.1(5) . . ?
B9 B10 B8 61.1(4) . . ?
B9 B10 H10A 124(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 N1 C2 C1 143.0(5) . . . . ?
Ca1 N1 C2 C3 -35.2(6) . . . . ?
Ca1 N1 C6 C7 -47.8(8) . . . . ?
Ca1 N1 C6 C11 128.8(5) . . . . ?
Ca1 N2 C4 C3 25.4(7) . . . . ?
Ca1 N2 C4 C5 -155.5(5) . . . . ?
Ca1 N2 C18 C19 61.6(7) . . . . ?
Ca1 N2 C18 C23 -116.3(5) . . . . ?
Ca1 C30 C31 B1 108.7(5) . . . . ?
Ca1 C30 C31 B4 -105.0(5) . . . . ?
Ca1 C30 C31 B8 -142.9(4) . . . . ?
Ca1 C30 C31 B9 147.1(4) . . . . ?
Ca1 C30 B1 C31 -123.9(5) . . . . ?
Ca1 C30 B1 B2 101.1(5) . . . . ?
Ca1 C30 B1 B5 139.2(4) . . . . ?
Ca1 C30 B1 B9 -157.9(4) . . . . ?
Ca1 C30 B2 B1 -116.4(4) . . . . ?
Ca1 C30 B2 B3 103.7(4) . . . . ?
Ca1 C30 B2 B5 -154.4(3) . . . . ?
Ca1 C30 B2 B6 142.2(4) . . . . ?
Ca1 C30 B3 B2 -106.0(4) . . . . ?
Ca1 C30 B3 B4 113.9(4) . . . . ?
Ca1 C30 B3 B6 -144.2(4) . . . . ?
Ca1 C30 B3 B7 152.2(3) . . . . ?
Ca1 C30 B4 C31 124.7(4) . . . . ?
Ca1 C30 B4 B3 -100.6(4) . . . . ?
Ca1 C30 B4 B7 -138.9(4) . . . . ?
Ca1 C30 B4 B8 158.5(4) . . . . ?
Ca1 B6 B7 B3 145.8(3) 4 . . . ?
Ca1 B6 B7 B4 -176.8(4) 4 . . . ?
Ca1 B6 B7 B8 -112.6(4) 4 . . . ?
Ca1 B6 B7 B10 -76.7(3) 4 . . . ?
Ca1 B6 B10 B5 -137.4(4) 4 . . . ?
Ca1 B6 B10 B7 83.4(3) 4 . . . ?
Ca1 B6 B10 B8 120.1(4) 4 . . . ?
Ca1 B6 B10 B9 -174.8(4) 4 . . . ?
Ca1 B7 B8 C31 -137.3(4) 4 . . . ?
Ca1 B7 B8 B4 -176.1(5) 4 . . . ?
Ca1 B7 B8 B9 -77.2(5) 4 . . . ?
Ca1 B7 B8 B10 -40.3(4) 4 . . . ?
Ca1 B7 B10 B5 -115.6(4) 4 . . . ?
Ca1 B7 B10 B6 -78.7(3) 4 . . . ?
Ca1 B7 B10 B8 141.7(4) 4 . . . ?
Ca1 B7 B10 B9 180.0(5) 4 . . . ?
N1 C2 C3 C4 -20.1(10) . . . . ?
N1 C6 C7 C8 176.9(5) . . . . ?
N1 C6 C7 C12 -6.0(9) . . . . ?
N1 C6 C11 C10 -175.8(5) . . . . ?
N1 C6 C11 C15 2.1(8) . . . . ?
N2 C18 C19 C20 177.2(5) . . . . ?
N2 C18 C19 C24 -3.0(8) . . . . ?
N2 C18 C23 C22 -177.6(5) . . . . ?
N2 C18 C23 C27 5.9(8) . . . . ?
C1 C2 C3 C4 161.6(6) . . . . ?
C2 N1 C6 C7 111.0(6) . . . . ?
C2 N1 C6 C11 -72.3(7) . . . . ?
C2 C3 C4 N2 27.0(10) . . . . ?
C2 C3 C4 C5 -152.2(6) . . . . ?
C4 N2 C18 C19 -94.4(6) . . . . ?
C4 N2 C18 C23 87.8(7) . . . . ?
C6 N1 C2 C1 -22.2(7) . . . . ?
C6 N1 C2 C3 159.5(5) . . . . ?
C6 C7 C8 C9 -1.1(9) . . . . ?
C6 C7 C12 C13 -100.9(6) . . . . ?
C6 C7 C12 C14 135.5(6) . . . . ?
C6 C11 C15 C16 -123.2(6) . . . . ?
C6 C11 C15 C17 113.5(7) . . . . ?
C7 C6 C11 C10 0.8(9) . . . . ?
C7 C6 C11 C15 178.8(5) . . . . ?
C7 C8 C9 C10 0.7(9) . . . . ?
C8 C7 C12 C13 76.1(7) . . . . ?
C8 C7 C12 C14 -47.4(7) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 C6 -1.2(9) . . . . ?
C9 C10 C11 C15 -179.3(5) . . . . ?
C10 C11 C15 C16 54.7(8) . . . . ?
C10 C11 C15 C17 -68.6(7) . . . . ?
C11 C6 C7 C8 0.3(9) . . . . ?
C11 C6 C7 C12 177.4(5) . . . . ?
C12 C7 C8 C9 -178.3(5) . . . . ?
C18 N2 C4 C3 -173.1(5) . . . . ?
C18 N2 C4 C5 6.0(8) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C18 C19 C24 C25 95.7(6) . . . . ?
C18 C19 C24 C26 -138.7(5) . . . . ?
C18 C23 C27 C28 124.9(6) . . . . ?
C18 C23 C27 C29 -112.5(6) . . . . ?
C19 C18 C23 C22 4.5(8) . . . . ?
C19 C18 C23 C27 -171.9(5) . . . . ?
C19 C20 C21 C22 2.8(9) . . . . ?
C20 C19 C24 C25 -84.5(7) . . . . ?
C20 C19 C24 C26 41.2(7) . . . . ?
C20 C21 C22 C23 -3.3(9) . . . . ?
C21 C22 C23 C18 -0.3(9) . . . . ?
C21 C22 C23 C27 176.2(5) . . . . ?
C22 C23 C27 C28 -51.5(7) . . . . ?
C22 C23 C27 C29 71.1(7) . . . . ?
C23 C18 C19 C20 -5.0(8) . . . . ?
C23 C18 C19 C24 174.8(5) . . . . ?
C24 C19 C20 C21 -178.5(6) . . . . ?
C30 C31 B1 B2 38.7(4) . . . . ?
C30 C31 B1 B5 101.6(5) . . . . ?
C30 C31 B1 B9 141.0(5) . . . . ?
C30 C31 B4 B3 -39.0(4) . . . . ?
C30 C31 B4 B7 -101.4(5) . . . . ?
C30 C31 B4 B8 -141.7(5) . . . . ?
C30 C31 B8 B4 37.0(4) . . . . ?
C30 C31 B8 B7 -3.2(6) . . . . ?
C30 C31 B8 B9 -106.0(5) . . . . ?
C30 C31 B8 B10 -65.1(5) . . . . ?
C30 C31 B9 B1 -37.6(4) . . . . ?
C30 C31 B9 B5 1.8(6) . . . . ?
C30 C31 B9 B8 106.5(5) . . . . ?
C30 C31 B9 B10 64.9(6) . . . . ?
C30 B1 B2 B3 35.6(4) . . . . ?
C30 B1 B2 B5 137.4(5) . . . . ?
C30 B1 B2 B6 99.3(5) . . . . ?
C30 B1 B5 B2 -37.4(4) . . . . ?
C30 B1 B5 B6 0.0(6) . . . . ?
C30 B1 B5 B9 100.0(5) . . . . ?
C30 B1 B5 B10 62.3(6) . . . . ?
C30 B1 B9 C31 34.2(4) . . . . ?
C30 B1 B9 B5 -100.4(5) . . . . ?
C30 B1 B9 B8 2.2(6) . . . . ?
C30 B1 B9 B10 -61.0(6) . . . . ?
C30 B2 B3 B4 35.3(4) . . . . ?
C30 B2 B3 B6 136.8(5) . . . . ?
C30 B2 B3 B7 99.1(5) . . . . ?
C30 B2 B5 B1 37.7(4) . . . . ?
C30 B2 B5 B6 -99.7(5) . . . . ?
C30 B2 B5 B9 -0.3(6) . . . . ?
C30 B2 B5 B10 -61.7(5) . . . . ?
C30 B2 B6 B3 -37.9(4) . . . . ?
C30 B2 B6 B5 100.9(5) . . . . ?
C30 B2 B6 B7 -0.8(5) . . . . ?
C30 B2 B6 B10 62.2(5) . . . . ?
C30 B3 B4 C31 38.9(4) . . . . ?
C30 B3 B4 B7 136.9(4) . . . . ?
C30 B3 B4 B8 100.3(5) . . . . ?
C30 B3 B6 Ca1 -141.7(4) . . . 4 ?
C30 B3 B6 B2 37.7(4) . . . . ?
C30 B3 B6 B5 0.7(7) . . . . ?
C30 B3 B6 B7 -100.6(5) . . . . ?
C30 B3 B6 B10 -62.9(6) . . . . ?
C30 B3 B7 Ca1 137.2(4) . . . 4 ?
C30 B3 B7 B4 -37.9(4) . . . . ?
C30 B3 B7 B6 99.6(4) . . . . ?
C30 B3 B7 B8 -0.6(6) . . . . ?
C30 B3 B7 B10 62.0(6) . . . . ?
C30 B4 B7 B3 37.7(4) . . . . ?
C30 B4 B7 B6 0.2(6) . . . . ?
C30 B4 B7 B8 -101.1(5) . . . . ?
C30 B4 B7 B10 -62.4(6) . . . . ?
C30 B4 B8 C31 -33.8(4) . . . . ?
C30 B4 B8 B7 99.3(5) . . . . ?
C30 B4 B8 B9 -1.7(6) . . . . ?
C30 B4 B8 B10 60.1(6) . . . . ?
C31 C30 B1 B2 -135.0(5) . . . . ?
C31 C30 B1 B5 -96.9(5) . . . . ?
C31 C30 B1 B9 -34.0(4) . . . . ?
C31 C30 B2 B1 39.4(4) . . . . ?
C31 C30 B2 B3 -100.5(5) . . . . ?
C31 C30 B2 B5 1.4(6) . . . . ?
C31 C30 B2 B6 -62.1(5) . . . . ?
C31 C30 B3 B2 100.4(5) . . . . ?
C31 C30 B3 B4 -39.7(4) . . . . ?
C31 C30 B3 B6 62.2(6) . . . . ?
C31 C30 B3 B7 -1.3(6) . . . . ?
C31 C30 B4 B3 134.7(5) . . . . ?
C31 C30 B4 B7 96.4(5) . . . . ?
C31 C30 B4 B8 33.8(4) . . . . ?
C31 B1 B2 C30 -38.6(4) . . . . ?
C31 B1 B2 B3 -3.0(6) . . . . ?
C31 B1 B2 B5 98.8(5) . . . . ?
C31 B1 B2 B6 60.7(6) . . . . ?
C31 B1 B5 B2 -98.6(5) . . . . ?
C31 B1 B5 B6 -61.2(6) . . . . ?
C31 B1 B5 B9 38.8(4) . . . . ?
C31 B1 B5 B10 1.0(6) . . . . ?
C31 B1 B9 B5 -134.6(5) . . . . ?
C31 B1 B9 B8 -31.9(4) . . . . ?
C31 B1 B9 B10 -95.2(5) . . . . ?
C31 B4 B7 B3 98.8(5) . . . . ?
C31 B4 B7 B6 61.3(6) . . . . ?
C31 B4 B7 B8 -40.0(4) . . . . ?
C31 B4 B7 B10 -1.3(6) . . . . ?
C31 B4 B8 B7 133.1(5) . . . . ?
C31 B4 B8 B9 32.1(4) . . . . ?
C31 B4 B8 B10 93.9(5) . . . . ?
C31 B8 B9 B1 31.4(4) . . . . ?
C31 B8 B9 B5 94.9(5) . . . . ?
C31 B8 B9 B10 131.8(5) . . . . ?
C31 B8 B10 Ca1 143.7(4) . . . 4 ?
C31 B8 B10 B5 -3.6(5) . . . . ?
C31 B8 B10 B6 60.9(5) . . . . ?
C31 B8 B10 B7 97.7(4) . . . . ?
C31 B8 B10 B9 -40.3(4) . . . . ?
C31 B9 B10 B5 -98.6(5) . . . . ?
C31 B9 B10 B6 -61.3(6) . . . . ?
C31 B9 B10 B7 3.3(7) . . . . ?
C31 B9 B10 B8 41.2(4) . . . . ?
B1 C30 C31 B4 146.4(5) . . . . ?
B1 C30 C31 B8 108.5(5) . . . . ?
B1 C30 C31 B9 38.4(5) . . . . ?
B1 C30 B2 B3 -139.9(5) . . . . ?
B1 C30 B2 B5 -38.0(4) . . . . ?
B1 C30 B2 B6 -101.5(5) . . . . ?
B1 C30 B3 B2 37.5(5) . . . . ?
B1 C30 B3 B4 -102.7(5) . . . . ?
B1 C30 B3 B6 -0.7(7) . . . . ?
B1 C30 B3 B7 -64.3(6) . . . . ?
B1 C30 B4 C31 -30.6(4) . . . . ?
B1 C30 B4 B3 104.1(5) . . . . ?
B1 C30 B4 B7 65.8(6) . . . . ?
B1 C30 B4 B8 3.2(6) . . . . ?
B1 C31 B4 C30 32.8(5) . . . . ?
B1 C31 B4 B3 -6.2(6) . . . . ?
B1 C31 B4 B7 -68.6(6) . . . . ?
B1 C31 B4 B8 -108.9(5) . . . . ?
B1 C31 B8 B4 106.8(5) . . . . ?
B1 C31 B8 B7 66.6(5) . . . . ?
B1 C31 B8 B9 -36.2(5) . . . . ?
B1 C31 B8 B10 4.7(6) . . . . ?
B1 C31 B9 B5 39.4(4) . . . . ?
B1 C31 B9 B8 144.1(5) . . . . ?
B1 C31 B9 B10 102.5(5) . . . . ?
B1 B2 B3 C30 -35.8(4) . . . . ?
B1 B2 B3 B4 -0.5(6) . . . . ?
B1 B2 B3 B6 101.0(5) . . . . ?
B1 B2 B3 B7 63.4(6) . . . . ?
B1 B2 B5 B6 -137.5(5) . . . . ?
B1 B2 B5 B9 -38.1(4) . . . . ?
B1 B2 B5 B10 -99.5(5) . . . . ?
B1 B2 B6 B3 -100.7(5) . . . . ?
B1 B2 B6 B5 38.1(4) . . . . ?
B1 B2 B6 B7 -63.6(5) . . . . ?
B1 B2 B6 B10 -0.6(6) . . . . ?
B1 B5 B6 Ca1 145.2(4) . . . 4 ?
B1 B5 B6 B2 -37.2(5) . . . . ?
B1 B5 B6 B3 -0.5(6) . . . . ?
B1 B5 B6 B7 62.9(6) . . . . ?
B1 B5 B6 B10 99.4(5) . . . . ?
B1 B5 B9 C31 -38.3(4) . . . . ?
B1 B5 B9 B8 -100.0(5) . . . . ?
B1 B5 B9 B10 -136.4(5) . . . . ?
B1 B5 B10 Ca1 -147.4(4) . . . 4 ?
B1 B5 B10 B6 -99.9(5) . . . . ?
B1 B5 B10 B7 -62.8(6) . . . . ?
B1 B5 B10 B8 1.7(6) . . . . ?
B1 B5 B10 B9 38.7(4) . . . . ?
B1 B9 B10 B5 -38.7(5) . . . . ?
B1 B9 B10 B6 -1.4(6) . . . . ?
B1 B9 B10 B7 63.1(6) . . . . ?
B1 B9 B10 B8 101.0(5) . . . . ?
B2 C30 C31 B1 -40.4(4) . . . . ?
B2 C30 C31 B4 105.9(5) . . . . ?
B2 C30 C31 B8 68.0(5) . . . . ?
B2 C30 C31 B9 -2.0(6) . . . . ?
B2 C30 B1 C31 135.0(5) . . . . ?
B2 C30 B1 B5 38.2(5) . . . . ?
B2 C30 B1 B9 101.0(5) . . . . ?
B2 C30 B3 B4 -140.2(5) . . . . ?
B2 C30 B3 B6 -38.2(5) . . . . ?
B2 C30 B3 B7 -101.8(5) . . . . ?
B2 C30 B4 C31 -97.1(5) . . . . ?
B2 C30 B4 B3 37.5(4) . . . . ?
B2 C30 B4 B7 -0.7(6) . . . . ?
B2 C30 B4 B8 -63.3(6) . . . . ?
B2 B1 B5 B6 37.4(4) . . . . ?
B2 B1 B5 B9 137.4(5) . . . . ?
B2 B1 B5 B10 99.6(5) . . . . ?
B2 B1 B9 C31 96.3(5) . . . . ?
B2 B1 B9 B5 -38.3(4) . . . . ?
B2 B1 B9 B8 64.3(6) . . . . ?
B2 B1 B9 B10 1.0(6) . . . . ?
B2 B3 B4 C30 -35.1(4) . . . . ?
B2 B3 B4 C31 3.8(6) . . . . ?
B2 B3 B4 B7 101.8(5) . . . . ?
B2 B3 B4 B8 65.2(6) . . . . ?
B2 B3 B6 Ca1 -179.3(5) . . . 4 ?
B2 B3 B6 B5 -37.0(5) . . . . ?
B2 B3 B6 B7 -138.3(5) . . . . ?
B2 B3 B6 B10 -100.6(5) . . . . ?
B2 B3 B7 Ca1 75.1(5) . . . 4 ?
B2 B3 B7 B4 -100.1(5) . . . . ?
B2 B3 B7 B6 37.4(4) . . . . ?
B2 B3 B7 B8 -62.7(6) . . . . ?
B2 B3 B7 B10 -0.1(6) . . . . ?
B2 B5 B6 Ca1 -177.6(5) . . . 4 ?
B2 B5 B6 B3 36.8(5) . . . . ?
B2 B5 B6 B7 100.1(5) . . . . ?
B2 B5 B6 B10 136.6(5) . . . . ?
B2 B5 B9 C31 -0.8(6) . . . . ?
B2 B5 B9 B1 37.5(4) . . . . ?
B2 B5 B9 B8 -62.5(6) . . . . ?
B2 B5 B9 B10 -98.9(5) . . . . ?
B2 B5 B10 Ca1 -85.6(5) . . . 4 ?
B2 B5 B10 B6 -38.1(4) . . . . ?
B2 B5 B10 B7 -1.0(6) . . . . ?
B2 B5 B10 B8 63.6(5) . . . . ?
B2 B5 B10 B9 100.6(5) . . . . ?
B2 B6 B7 Ca1 177.1(4) . . . 4 ?
B2 B6 B7 B3 -37.0(4) . . . . ?
B2 B6 B7 B4 0.4(6) . . . . ?
B2 B6 B7 B8 64.6(5) . . . . ?
B2 B6 B7 B10 100.4(5) . . . . ?
B2 B6 B10 Ca1 176.1(4) . . . 4 ?
B2 B6 B10 B5 38.6(4) . . . . ?
B2 B6 B10 B7 -100.6(5) . . . . ?
B2 B6 B10 B8 -63.8(5) . . . . ?
B2 B6 B10 B9 1.3(6) . . . . ?
B3 C30 C31 B1 -105.5(5) . . . . ?
B3 C30 C31 B4 40.9(4) . . . . ?
B3 C30 C31 B8 3.0(6) . . . . ?
B3 C30 C31 B9 -67.1(5) . . . . ?
B3 C30 B1 C31 97.3(5) . . . . ?
B3 C30 B1 B2 -37.7(5) . . . . ?
B3 C30 B1 B5 0.4(7) . . . . ?
B3 C30 B1 B9 63.3(6) . . . . ?
B3 C30 B2 B1 139.9(5) . . . . ?
B3 C30 B2 B5 101.9(5) . . . . ?
B3 C30 B2 B6 38.4(4) . . . . ?
B3 C30 B4 C31 -134.7(5) . . . . ?
B3 C30 B4 B7 -38.3(4) . . . . ?
B3 C30 B4 B8 -100.8(5) . . . . ?
B3 B2 B5 B1 100.3(5) . . . . ?
B3 B2 B5 B6 -37.2(5) . . . . ?
B3 B2 B5 B9 62.2(6) . . . . ?
B3 B2 B5 B10 0.9(6) . . . . ?
B3 B2 B6 B5 138.8(5) . . . . ?
B3 B2 B6 B7 37.1(4) . . . . ?
B3 B2 B6 B10 100.1(5) . . . . ?
B3 B4 B7 B6 -37.5(4) . . . . ?
B3 B4 B7 B8 -138.8(4) . . . . ?
B3 B4 B7 B10 -100.1(5) . . . . ?
B3 B4 B8 C31 -96.2(5) . . . . ?
B3 B4 B8 B7 37.0(4) . . . . ?
B3 B4 B8 B9 -64.1(6) . . . . ?
B3 B4 B8 B10 -2.2(6) . . . . ?
B3 B6 B7 Ca1 -145.8(3) . . . 4 ?
B3 B6 B7 B4 37.4(4) . . . . ?
B3 B6 B7 B8 101.6(5) . . . . ?
B3 B6 B7 B10 137.4(5) . . . . ?
B3 B6 B10 Ca1 -121.1(4) . . . 4 ?
B3 B6 B10 B5 101.5(5) . . . . ?
B3 B6 B10 B7 -37.7(4) . . . . ?
B3 B6 B10 B8 -1.0(6) . . . . ?
B3 B6 B10 B9 64.1(6) . . . . ?
B3 B7 B8 C31 2.1(5) . . . . ?
B3 B7 B8 B4 -36.7(4) . . . . ?
B3 B7 B8 B9 62.2(6) . . . . ?
B3 B7 B8 B10 99.1(5) . . . . ?
B3 B7 B10 Ca1 116.3(4) . . . 4 ?
B3 B7 B10 B5 0.7(6) . . . . ?
B3 B7 B10 B6 37.6(4) . . . . ?
B3 B7 B10 B8 -101.9(5) . . . . ?
B3 B7 B10 B9 -63.7(6) . . . . ?
B4 C30 C31 B1 -146.4(5) . . . . ?
B4 C30 C31 B8 -37.9(4) . . . . ?
B4 C30 C31 B9 -107.9(5) . . . . ?
B4 C30 B1 C31 30.6(4) . . . . ?
B4 C30 B1 B2 -104.4(5) . . . . ?
B4 C30 B1 B5 -66.2(6) . . . . ?
B4 C30 B1 B9 -3.4(6) . . . . ?
B4 C30 B2 B1 102.4(5) . . . . ?
B4 C30 B2 B3 -37.4(4) . . . . ?
B4 C30 B2 B5 64.4(5) . . . . ?
B4 C30 B2 B6 1.0(6) . . . . ?
B4 C30 B3 B2 140.2(5) . . . . ?
B4 C30 B3 B6 101.9(5) . . . . ?
B4 C30 B3 B7 38.4(4) . . . . ?
B4 C31 B1 C30 -32.7(5) . . . . ?
B4 C31 B1 B2 5.9(7) . . . . ?
B4 C31 B1 B5 68.8(6) . . . . ?
B4 C31 B1 B9 108.3(5) . . . . ?
B4 C31 B8 B7 -40.2(4) . . . . ?
B4 C31 B8 B9 -143.0(5) . . . . ?
B4 C31 B8 B10 -102.1(5) . . . . ?
B4 C31 B9 B1 -106.9(6) . . . . ?
B4 C31 B9 B5 -67.6(6) . . . . ?
B4 C31 B9 B8 37.2(5) . . . . ?
B4 C31 B9 B10 -4.5(7) . . . . ?
B4 B3 B6 Ca1 -79.2(5) . . . 4 ?
B4 B3 B6 B2 100.1(5) . . . . ?
B4 B3 B6 B5 63.2(6) . . . . ?
B4 B3 B6 B7 -38.2(4) . . . . ?
B4 B3 B6 B10 -0.5(6) . . . . ?
B4 B3 B7 Ca1 175.2(4) . . . 4 ?
B4 B3 B7 B6 137.5(4) . . . . ?
B4 B3 B7 B8 37.4(4) . . . . ?
B4 B3 B7 B10 99.9(5) . . . . ?
B4 B7 B8 C31 38.9(4) . . . . ?
B4 B7 B8 B9 98.9(5) . . . . ?
B4 B7 B8 B10 135.8(5) . . . . ?
B4 B7 B10 Ca1 178.7(5) . . . 4 ?
B4 B7 B10 B5 63.1(6) . . . . ?
B4 B7 B10 B6 100.0(5) . . . . ?
B4 B7 B10 B8 -39.5(5) . . . . ?
B4 B7 B10 B9 -1.3(7) . . . . ?
B4 B8 B9 C31 -31.7(4) . . . . ?
B4 B8 B9 B1 -0.3(6) . . . . ?
B4 B8 B9 B5 63.2(6) . . . . ?
B4 B8 B9 B10 100.1(5) . . . . ?
B4 B8 B10 Ca1 84.9(5) . . . 4 ?
B4 B8 B10 B5 -62.5(5) . . . . ?
B4 B8 B10 B6 2.0(6) . . . . ?
B4 B8 B10 B7 38.9(4) . . . . ?
B4 B8 B10 B9 -99.2(5) . . . . ?
B5 B1 B2 C30 -137.4(5) . . . . ?
B5 B1 B2 B3 -101.9(5) . . . . ?
B5 B1 B2 B6 -38.1(4) . . . . ?
B5 B1 B9 C31 134.6(5) . . . . ?
B5 B1 B9 B8 102.6(5) . . . . ?
B5 B1 B9 B10 39.4(5) . . . . ?
B5 B2 B3 C30 -99.6(5) . . . . ?
B5 B2 B3 B4 -64.3(6) . . . . ?
B5 B2 B3 B6 37.2(4) . . . . ?
B5 B2 B3 B7 -0.4(6) . . . . ?
B5 B2 B6 B3 -138.8(5) . . . . ?
B5 B2 B6 B7 -101.7(5) . . . . ?
B5 B2 B6 B10 -38.7(4) . . . . ?
B5 B6 B7 Ca1 113.5(4) . . . 4 ?
B5 B6 B7 B3 -100.7(5) . . . . ?
B5 B6 B7 B4 -63.2(6) . . . . ?
B5 B6 B7 B8 0.9(6) . . . . ?
B5 B6 B7 B10 36.8(4) . . . . ?
B5 B6 B10 Ca1 137.4(4) . . . 4 ?
B5 B6 B10 B7 -139.2(5) . . . . ?
B5 B6 B10 B8 -102.5(5) . . . . ?
B5 B6 B10 B9 -37.4(5) . . . . ?
B5 B9 B10 B6 37.3(4) . . . . ?
B5 B9 B10 B7 101.8(5) . . . . ?
B5 B9 B10 B8 139.8(5) . . . . ?
B6 B2 B3 C30 -136.8(5) . . . . ?
B6 B2 B3 B4 -101.5(5) . . . . ?
B6 B2 B3 B7 -37.7(4) . . . . ?
B6 B2 B5 B1 137.5(5) . . . . ?
B6 B2 B5 B9 99.4(5) . . . . ?
B6 B2 B5 B10 38.0(4) . . . . ?
B6 B3 B4 C30 -98.6(4) . . . . ?
B6 B3 B4 C31 -59.7(6) . . . . ?
B6 B3 B4 B7 38.3(4) . . . . ?
B6 B3 B4 B8 1.7(6) . . . . ?
B6 B3 B7 Ca1 37.6(3) . . . 4 ?
B6 B3 B7 B4 -137.5(4) . . . . ?
B6 B3 B7 B8 -100.2(5) . . . . ?
B6 B3 B7 B10 -37.6(4) . . . . ?
B6 B5 B9 C31 61.7(5) . . . . ?
B6 B5 B9 B1 100.0(5) . . . . ?
B6 B5 B9 B8 0.0(6) . . . . ?
B6 B5 B9 B10 -36.4(4) . . . . ?
B6 B5 B10 Ca1 -47.5(4) . . . 4 ?
B6 B5 B10 B7 37.1(4) . . . . ?
B6 B5 B10 B8 101.7(5) . . . . ?
B6 B5 B10 B9 138.6(5) . . . . ?
B6 B7 B8 C31 -61.0(5) . . . . ?
B6 B7 B8 B4 -99.9(5) . . . . ?
B6 B7 B8 B9 -0.9(6) . . . . ?
B6 B7 B8 B10 36.0(4) . . . . ?
B6 B7 B10 Ca1 78.7(3) . . . 4 ?
B6 B7 B10 B5 -36.9(4) . . . . ?
B6 B7 B10 B8 -139.6(5) . . . . ?
B6 B7 B10 B9 -101.3(5) . . . . ?
B7 B3 B4 C30 -136.9(4) . . . . ?
B7 B3 B4 C31 -98.0(5) . . . . ?
B7 B3 B4 B8 -36.6(4) . . . . ?
B7 B3 B6 Ca1 -41.0(4) . . . 4 ?
B7 B3 B6 B2 138.3(5) . . . . ?
B7 B3 B6 B5 101.3(5) . . . . ?
B7 B3 B6 B10 37.7(4) . . . . ?
B7 B4 B8 C31 -133.1(5) . . . . ?
B7 B4 B8 B9 -101.0(5) . . . . ?
B7 B4 B8 B10 -39.2(4) . . . . ?
B7 B6 B10 Ca1 -83.4(3) . . . 4 ?
B7 B6 B10 B5 139.2(5) . . . . ?
B7 B6 B10 B8 36.7(4) . . . . ?
B7 B6 B10 B9 101.9(5) . . . . ?
B7 B8 B9 C31 -94.3(5) . . . . ?
B7 B8 B9 B1 -62.9(6) . . . . ?
B7 B8 B9 B5 0.6(6) . . . . ?
B7 B8 B9 B10 37.5(4) . . . . ?
B7 B8 B10 Ca1 46.0(4) . . . 4 ?
B7 B8 B10 B5 -101.4(5) . . . . ?
B7 B8 B10 B6 -36.9(4) . . . . ?
B7 B8 B10 B9 -138.1(5) . . . . ?
B8 C31 B1 C30 -105.3(5) . . . . ?
B8 C31 B1 B2 -66.6(6) . . . . ?
B8 C31 B1 B5 -3.7(6) . . . . ?
B8 C31 B1 B9 35.8(5) . . . . ?
B8 C31 B4 C30 141.7(5) . . . . ?
B8 C31 B4 B3 102.7(5) . . . . ?
B8 C31 B4 B7 40.4(5) . . . . ?
B8 C31 B9 B1 -144.1(5) . . . . ?
B8 C31 B9 B5 -104.7(5) . . . . ?
B8 C31 B9 B10 -41.6(5) . . . . ?
B8 B4 B7 B3 138.8(4) . . . . ?
B8 B4 B7 B6 101.3(4) . . . . ?
B8 B4 B7 B10 38.7(4) . . . . ?
B8 B7 B10 Ca1 -141.7(4) . . . 4 ?
B8 B7 B10 B5 102.6(5) . . . . ?
B8 B7 B10 B6 139.6(5) . . . . ?
B8 B7 B10 B9 38.2(5) . . . . ?
B8 B9 B10 B5 -139.8(5) . . . . ?
B8 B9 B10 B6 -102.5(5) . . . . ?
B8 B9 B10 B7 -37.9(5) . . . . ?
B9 C31 B1 C30 -141.0(5) . . . . ?
B9 C31 B1 B2 -102.4(5) . . . . ?
B9 C31 B1 B5 -39.5(4) . . . . ?
B9 C31 B4 C30 105.0(6) . . . . ?
B9 C31 B4 B3 66.0(6) . . . . ?
B9 C31 B4 B7 3.7(7) . . . . ?
B9 C31 B4 B8 -36.7(5) . . . . ?
B9 C31 B8 B4 143.0(5) . . . . ?
B9 C31 B8 B7 102.8(5) . . . . ?
B9 C31 B8 B10 40.9(4) . . . . ?
B9 B1 B2 C30 -99.5(5) . . . . ?
B9 B1 B2 B3 -64.0(6) . . . . ?
B9 B1 B2 B5 37.9(4) . . . . ?
B9 B1 B2 B6 -0.2(6) . . . . ?
B9 B1 B5 B2 -137.4(5) . . . . ?
B9 B1 B5 B6 -100.0(5) . . . . ?
B9 B1 B5 B10 -37.8(4) . . . . ?
B9 B5 B6 Ca1 81.7(5) . . . 4 ?
B9 B5 B6 B2 -100.6(5) . . . . ?
B9 B5 B6 B3 -63.9(6) . . . . ?
B9 B5 B6 B7 -0.6(6) . . . . ?
B9 B5 B6 B10 36.0(4) . . . . ?
B9 B5 B10 Ca1 173.8(4) . . . 4 ?
B9 B5 B10 B6 -138.6(5) . . . . ?
B9 B5 B10 B7 -101.5(5) . . . . ?
B9 B5 B10 B8 -37.0(4) . . . . ?
B9 B8 B10 Ca1 -175.9(5) . . . 4 ?
B9 B8 B10 B5 36.7(4) . . . . ?
B9 B8 B10 B6 101.2(5) . . . . ?
B9 B8 B10 B7 138.1(5) . . . . ?
B10 B5 B6 Ca1 45.8(4) . . . 4 ?
B10 B5 B6 B2 -136.6(5) . . . . ?
B10 B5 B6 B3 -99.9(5) . . . . ?
B10 B5 B6 B7 -36.5(4) . . . . ?
B10 B5 B9 C31 98.1(4) . . . . ?
B10 B5 B9 B1 136.4(5) . . . . ?
B10 B5 B9 B8 36.4(4) . . . . ?
B10 B6 B7 Ca1 76.7(3) . . . 4 ?
B10 B6 B7 B3 -137.4(5) . . . . ?
B10 B6 B7 B4 -100.0(5) . . . . ?
B10 B6 B7 B8 -35.8(4) . . . . ?
B10 B7 B8 C31 -97.0(5) . . . . ?
B10 B7 B8 B4 -135.8(5) . . . . ?
B10 B7 B8 B9 -36.9(4) . . . . ?
B10 B8 B9 C31 -131.8(5) . . . . ?
B10 B8 B9 B1 -100.4(5) . . . . ?
B10 B8 B9 B5 -36.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.508(17)
2 0.492(17)
####################################################################### 
# 
# 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_s23msh72-cpd-6
_database_code_depnum_ccdc_archive 'CCDC 2332982'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H31 Au B10 N2'
_chemical_formula_sum            'C13 H31 Au B10 N2'
_chemical_formula_weight         520.7
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.33820(10)
_cell_length_b                   17.80160(10)
_cell_length_c                   17.84890(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4238.07(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38926
_cell_measurement_temperature    150.3(5)
_cell_measurement_theta_max      73.1430
_cell_measurement_theta_min      4.1160
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    12.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54313
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.282
_diffrn_reflns_theta_min         4.827
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4241
_reflns_number_total             4248
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.000107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+6.5090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
2.c Boron cage BH refined with riding coordinates:
 C13(H13), B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5), B6(H6), B7(H7), B8(H8),
 B9(H9A), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38377(2) 0.43337(2) 0.39994(2) 0.01596(6) Uani 1 1 d . . . . .
N1 N 0.23078(17) 0.54878(12) 0.45562(12) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.22373(17) 0.44616(12) 0.51867(13) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.2731(2) 0.48030(15) 0.46172(15) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.1540(2) 0.55756(15) 0.50770(16) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.1503(2) 0.49307(15) 0.54778(15) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.2609(2) 0.60791(15) 0.40125(15) 0.0190(6) Uani 1 1 d . . . . .
H4 H 0.224953 0.654944 0.415972 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2265(3) 0.58817(19) 0.32318(18) 0.0343(8) Uani 1 1 d . . . . .
H5A H 0.260776 0.542498 0.306392 0.051 Uiso 1 1 calc R U . . .
H5B H 0.242336 0.629605 0.289028 0.051 Uiso 1 1 calc R U . . .
H5C H 0.153883 0.579593 0.323405 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3726(2) 0.62451(19) 0.40624(19) 0.0280(7) Uani 1 1 d . . . . .
H6A H 0.390827 0.634164 0.458546 0.042 Uiso 1 1 calc R U . . .
H6B H 0.388274 0.668811 0.375835 0.042 Uiso 1 1 calc R U . . .
H6C H 0.410520 0.581258 0.387566 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0938(2) 0.62774(17) 0.51652(19) 0.0258(6) Uani 1 1 d . . . . .
H7A H 0.134488 0.666130 0.541477 0.039 Uiso 1 1 calc R U . . .
H7B H 0.034139 0.617142 0.546808 0.039 Uiso 1 1 calc R U . . .
H7C H 0.073177 0.646010 0.467066 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0859(2) 0.47205(18) 0.61308(17) 0.0254(6) Uani 1 1 d . . . . .
H8A H 0.055005 0.422956 0.603846 0.038 Uiso 1 1 calc R U . . .
H8B H 0.033281 0.509923 0.619725 0.038 Uiso 1 1 calc R U . . .
H8C H 0.127076 0.469501 0.658466 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2452(2) 0.36985(14) 0.54809(14) 0.0172(5) Uani 1 1 d . . . . .
H9 H 0.197188 0.360432 0.590068 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3503(3) 0.36607(19) 0.5809(2) 0.0311(7) Uani 1 1 d . . . . .
H10A H 0.399746 0.372121 0.540698 0.047 Uiso 1 1 calc R U . . .
H10B H 0.360134 0.317316 0.605312 0.047 Uiso 1 1 calc R U . . .
H10C H 0.358875 0.406336 0.617780 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2256(2) 0.31035(15) 0.48871(17) 0.0246(6) Uani 1 1 d . . . . .
H11A H 0.158745 0.317958 0.467209 0.037 Uiso 1 1 calc R U . . .
H11B H 0.229189 0.260379 0.511593 0.037 Uiso 1 1 calc R U . . .
H11C H 0.276153 0.314377 0.449089 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4964(2) 0.38299(15) 0.34063(15) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.4852(2) 0.37473(15) 0.24792(15) 0.0178(5) Uani 1 1 d . . . . .
H13 H 0.416434 0.396667 0.219382 0.021 Uiso 1 1 calc R U . . .
B1 B 0.4722(2) 0.29612(18) 0.30062(19) 0.0213(6) Uani 1 1 d . . . . .
H1 H 0.400225 0.264917 0.309286 0.026 Uiso 1 1 calc R U . . .
B2 B 0.5617(2) 0.30651(18) 0.37233(18) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.550064 0.281214 0.429116 0.025 Uiso 1 1 calc R U . . .
B3 B 0.6204(2) 0.39441(19) 0.36120(18) 0.0179(6) Uani 1 1 d . . . . .
H3 H 0.647747 0.427385 0.410589 0.022 Uiso 1 1 calc R U . . .
B4 B 0.5672(2) 0.43938(17) 0.28206(17) 0.0165(6) Uani 1 1 d . . . . .
H4A H 0.557520 0.501773 0.278438 0.020 Uiso 1 1 calc R U . . .
B5 B 0.5963(2) 0.38346(19) 0.20163(18) 0.0194(6) Uani 1 1 d . . . . .
H5 H 0.606654 0.409412 0.144999 0.023 Uiso 1 1 calc R U . . .
B6 B 0.5362(2) 0.29494(19) 0.21329(19) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.506640 0.262647 0.164187 0.026 Uiso 1 1 calc R U . . .
B7 B 0.5892(2) 0.25007(18) 0.29246(19) 0.0211(6) Uani 1 1 d . . . . .
H7 H 0.595988 0.187474 0.296150 0.025 Uiso 1 1 calc R U . . .
B8 B 0.6825(2) 0.31146(18) 0.32991(18) 0.0196(6) Uani 1 1 d . . . . .
H8 H 0.751411 0.289443 0.358247 0.024 Uiso 1 1 calc R U . . .
B9 B 0.6858(2) 0.39399(18) 0.27384(18) 0.0187(6) Uani 1 1 d . . . . .
H9A H 0.756617 0.426667 0.265241 0.022 Uiso 1 1 calc R U . . .
B10 B 0.6664(2) 0.30423(18) 0.23096(17) 0.0194(6) Uani 1 1 d . . . . .
H10 H 0.724155 0.277421 0.194041 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.023(3) . ?
Au1 C12 2.045(3) . ?
N1 C1 1.348(3) . ?
N1 C2 1.392(3) . ?
N1 C4 1.487(3) . ?
N2 C1 1.355(3) . ?
N2 C3 1.388(3) . ?
N2 C9 1.484(3) . ?
C2 C3 1.353(4) . ?
C2 C7 1.493(4) . ?
C3 C8 1.496(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.509(4) . ?
C4 C6 1.521(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.521(4) . ?
C9 C11 1.521(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.668(4) . ?
C12 B1 1.734(4) . ?
C12 B2 1.713(4) . ?
C12 B3 1.707(4) . ?
C12 B4 1.730(4) . ?
C13 H13 1.1200 . ?
C13 B1 1.695(4) . ?
C13 B4 1.700(4) . ?
C13 B5 1.703(4) . ?
C13 B6 1.692(4) . ?
B1 H1 1.1200 . ?
B1 B2 1.760(5) . ?
B1 B6 1.777(5) . ?
B1 B7 1.769(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.761(4) . ?
B2 B7 1.782(5) . ?
B2 B8 1.782(4) . ?
B3 H3 1.1200 . ?
B3 B4 1.772(4) . ?
B3 B8 1.783(4) . ?
B3 B9 1.786(4) . ?
B4 H4A 1.1200 . ?
B4 B5 1.790(4) . ?
B4 B9 1.782(4) . ?
B5 H5 1.1200 . ?
B5 B6 1.780(5) . ?
B5 B9 1.767(4) . ?
B5 B10 1.772(4) . ?
B6 H6 1.1200 . ?
B6 B7 1.770(5) . ?
B6 B10 1.773(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.786(5) . ?
B7 B10 1.788(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.778(4) . ?
B8 B10 1.784(4) . ?
B9 H9A 1.1200 . ?
B9 B10 1.790(5) . ?
B10 H10 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C12 177.84(11) . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 125.4(2) . . ?
C2 N1 C4 123.7(2) . . ?
C1 N2 C3 110.7(2) . . ?
C1 N2 C9 125.6(2) . . ?
C3 N2 C9 123.7(2) . . ?
N1 C1 Au1 129.4(2) . . ?
N1 C1 N2 105.2(2) . . ?
N2 C1 Au1 125.32(19) . . ?
N1 C2 C7 124.1(3) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 C7 129.4(3) . . ?
N2 C3 C8 123.1(2) . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 C8 130.2(3) . . ?
N1 C4 H4 107.0 . . ?
N1 C4 C5 110.8(2) . . ?
N1 C4 C6 111.3(2) . . ?
C5 C4 H4 107.0 . . ?
C5 C4 C6 113.4(3) . . ?
C6 C4 H4 107.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 107.1 . . ?
N2 C9 C10 110.8(2) . . ?
N2 C9 C11 110.9(2) . . ?
C10 C9 H9 107.1 . . ?
C10 C9 C11 113.3(3) . . ?
C11 C9 H9 107.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Au1 119.14(17) . . ?
C13 C12 B1 59.75(17) . . ?
C13 C12 B2 107.6(2) . . ?
C13 C12 B3 108.1(2) . . ?
C13 C12 B4 60.02(16) . . ?
B1 C12 Au1 117.90(17) . . ?
B2 C12 Au1 123.46(18) . . ?
B2 C12 B1 61.42(18) . . ?
B2 C12 B4 112.5(2) . . ?
B3 C12 Au1 123.25(18) . . ?
B3 C12 B1 112.0(2) . . ?
B3 C12 B2 62.00(18) . . ?
B3 C12 B4 62.07(17) . . ?
B4 C12 Au1 117.35(17) . . ?
B4 C12 B1 111.7(2) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 B1 62.05(17) . . ?
C12 C13 B4 61.80(16) . . ?
C12 C13 B5 113.3(2) . . ?
C12 C13 B6 113.6(2) . . ?
B1 C13 H13 117.1 . . ?
B1 C13 B4 115.2(2) . . ?
B1 C13 B5 115.7(2) . . ?
B4 C13 H13 117.0 . . ?
B4 C13 B5 63.45(18) . . ?
B5 C13 H13 117.4 . . ?
B6 C13 H13 117.1 . . ?
B6 C13 B1 63.31(19) . . ?
B6 C13 B4 116.2(2) . . ?
B6 C13 B5 63.24(19) . . ?
C12 B1 H1 123.0 . . ?
C12 B1 B2 58.70(17) . . ?
C12 B1 B6 106.4(2) . . ?
C12 B1 B7 106.5(2) . . ?
C13 B1 C12 58.20(16) . . ?
C13 B1 H1 125.0 . . ?
C13 B1 B2 104.3(2) . . ?
C13 B1 B6 58.25(18) . . ?
C13 B1 B7 104.3(2) . . ?
B2 B1 H1 122.2 . . ?
B2 B1 B6 108.2(2) . . ?
B2 B1 B7 60.67(19) . . ?
B6 B1 H1 121.8 . . ?
B7 B1 H1 122.5 . . ?
B7 B1 B6 59.90(18) . . ?
C12 B2 B1 59.88(17) . . ?
C12 B2 H2 123.2 . . ?
C12 B2 B3 58.85(17) . . ?
C12 B2 B7 106.8(2) . . ?
C12 B2 B8 106.3(2) . . ?
B1 B2 H2 121.5 . . ?
B1 B2 B3 108.2(2) . . ?
B1 B2 B7 59.90(18) . . ?
B1 B2 B8 108.0(2) . . ?
B3 B2 H2 121.4 . . ?
B3 B2 B7 108.6(2) . . ?
B3 B2 B8 60.41(18) . . ?
B7 B2 H2 121.7 . . ?
B7 B2 B8 60.14(18) . . ?
B8 B2 H2 122.0 . . ?
C12 B3 B2 59.16(17) . . ?
C12 B3 H3 123.2 . . ?
C12 B3 B4 59.60(16) . . ?
C12 B3 B8 106.5(2) . . ?
C12 B3 B9 106.5(2) . . ?
B2 B3 H3 121.4 . . ?
B2 B3 B4 108.2(2) . . ?
B2 B3 B8 60.38(18) . . ?
B2 B3 B9 108.2(2) . . ?
B4 B3 H3 121.4 . . ?
B4 B3 B8 108.1(2) . . ?
B4 B3 B9 60.11(17) . . ?
B8 B3 H3 122.0 . . ?
B8 B3 B9 59.76(18) . . ?
B9 B3 H3 122.0 . . ?
C12 B4 B3 58.33(16) . . ?
C12 B4 H4A 123.2 . . ?
C12 B4 B5 106.3(2) . . ?
C12 B4 B9 105.7(2) . . ?
C13 B4 C12 58.18(16) . . ?
C13 B4 B3 103.7(2) . . ?
C13 B4 H4A 125.2 . . ?
C13 B4 B5 58.35(17) . . ?
C13 B4 B9 103.5(2) . . ?
B3 B4 H4A 122.7 . . ?
B3 B4 B5 107.5(2) . . ?
B3 B4 B9 60.34(17) . . ?
B5 B4 H4A 122.0 . . ?
B9 B4 H4A 123.2 . . ?
B9 B4 B5 59.29(17) . . ?
C13 B5 B4 58.20(16) . . ?
C13 B5 H5 125.7 . . ?
C13 B5 B6 58.07(17) . . ?
C13 B5 B9 104.1(2) . . ?
C13 B5 B10 104.1(2) . . ?
B4 B5 H5 121.4 . . ?
B6 B5 B4 107.5(2) . . ?
B6 B5 H5 121.8 . . ?
B9 B5 B4 60.15(17) . . ?
B9 B5 H5 122.1 . . ?
B9 B5 B6 108.2(2) . . ?
B9 B5 B10 60.79(18) . . ?
B10 B5 B4 108.7(2) . . ?
B10 B5 H5 122.0 . . ?
B10 B5 B6 59.89(18) . . ?
C13 B6 B1 58.44(17) . . ?
C13 B6 B5 58.69(17) . . ?
C13 B6 H6 125.1 . . ?
C13 B6 B7 104.3(2) . . ?
C13 B6 B10 104.5(2) . . ?
B1 B6 B5 108.0(2) . . ?
B1 B6 H6 121.5 . . ?
B5 B6 H6 121.4 . . ?
B7 B6 B1 59.80(18) . . ?
B7 B6 B5 108.3(2) . . ?
B7 B6 H6 122.3 . . ?
B7 B6 B10 60.60(18) . . ?
B10 B6 B1 108.3(2) . . ?
B10 B6 B5 59.83(18) . . ?
B10 B6 H6 122.2 . . ?
B1 B7 B2 59.42(18) . . ?
B1 B7 B6 60.30(18) . . ?
B1 B7 H7 121.8 . . ?
B1 B7 B8 107.5(2) . . ?
B1 B7 B10 108.0(2) . . ?
B2 B7 H7 122.0 . . ?
B2 B7 B8 59.93(18) . . ?
B2 B7 B10 107.8(2) . . ?
B6 B7 B2 107.6(2) . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B8 107.5(2) . . ?
B6 B7 B10 59.78(18) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B10 59.88(18) . . ?
B10 B7 H7 121.7 . . ?
B2 B8 B3 59.21(17) . . ?
B2 B8 B7 59.93(18) . . ?
B2 B8 H8 122.2 . . ?
B2 B8 B10 108.0(2) . . ?
B3 B8 B7 107.5(2) . . ?
B3 B8 H8 122.0 . . ?
B3 B8 B10 108.3(2) . . ?
B7 B8 H8 121.8 . . ?
B9 B8 B2 107.6(2) . . ?
B9 B8 B3 60.22(17) . . ?
B9 B8 B7 108.2(2) . . ?
B9 B8 H8 121.5 . . ?
B9 B8 B10 60.36(18) . . ?
B10 B8 B7 60.11(18) . . ?
B10 B8 H8 121.4 . . ?
B3 B9 H9A 121.9 . . ?
B3 B9 B10 107.9(2) . . ?
B4 B9 B3 59.54(17) . . ?
B4 B9 H9A 121.6 . . ?
B4 B9 B10 108.2(2) . . ?
B5 B9 B3 107.9(2) . . ?
B5 B9 B4 60.56(17) . . ?
B5 B9 B8 107.8(2) . . ?
B5 B9 H9A 121.7 . . ?
B5 B9 B10 59.74(17) . . ?
B8 B9 B3 60.02(18) . . ?
B8 B9 B4 107.8(2) . . ?
B8 B9 H9A 121.8 . . ?
B8 B9 B10 59.97(18) . . ?
B10 B9 H9A 121.8 . . ?
B5 B10 B6 60.28(18) . . ?
B5 B10 B7 107.8(2) . . ?
B5 B10 B8 107.4(2) . . ?
B5 B10 B9 59.47(18) . . ?
B5 B10 H10 121.9 . . ?
B6 B10 B7 59.62(18) . . ?
B6 B10 B8 107.5(2) . . ?
B6 B10 B9 107.5(2) . . ?
B6 B10 H10 121.9 . . ?
B7 B10 B9 107.6(2) . . ?
B7 B10 H10 121.8 . . ?
B8 B10 B7 60.01(18) . . ?
B8 B10 B9 59.67(17) . . ?
B8 B10 H10 122.1 . . ?
B9 B10 H10 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C12 C13 B1 -107.2(2) . . . . ?
Au1 C12 C13 B4 106.6(2) . . . . ?
Au1 C12 C13 B5 145.02(19) . . . . ?
Au1 C12 C13 B6 -145.26(19) . . . . ?
Au1 C12 B1 C13 109.2(2) . . . . ?
Au1 C12 B1 B2 -115.0(2) . . . . ?
Au1 C12 B1 B6 143.32(18) . . . . ?
Au1 C12 B1 B7 -153.95(19) . . . . ?
Au1 C12 B2 B1 106.2(2) . . . . ?
Au1 C12 B2 B3 -113.1(2) . . . . ?
Au1 C12 B2 B7 144.89(19) . . . . ?
Au1 C12 B2 B8 -152.10(19) . . . . ?
Au1 C12 B3 B2 113.5(2) . . . . ?
Au1 C12 B3 B4 -105.9(2) . . . . ?
Au1 C12 B3 B8 152.45(18) . . . . ?
Au1 C12 B3 B9 -144.93(19) . . . . ?
Au1 C12 B4 C13 -109.5(2) . . . . ?
Au1 C12 B4 B3 115.1(2) . . . . ?
Au1 C12 B4 B5 -144.00(18) . . . . ?
Au1 C12 B4 B9 154.06(18) . . . . ?
N1 C2 C3 N2 -0.8(3) . . . . ?
N1 C2 C3 C8 177.0(3) . . . . ?
C1 N1 C2 C3 1.1(3) . . . . ?
C1 N1 C2 C7 178.6(3) . . . . ?
C1 N1 C4 C5 73.6(4) . . . . ?
C1 N1 C4 C6 -53.6(4) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C1 N2 C3 C8 -177.7(3) . . . . ?
C1 N2 C9 C10 62.9(3) . . . . ?
C1 N2 C9 C11 -63.8(3) . . . . ?
C2 N1 C1 Au1 177.6(2) . . . . ?
C2 N1 C1 N2 -0.9(3) . . . . ?
C2 N1 C4 C5 -106.5(3) . . . . ?
C2 N1 C4 C6 126.2(3) . . . . ?
C3 N2 C1 Au1 -178.24(19) . . . . ?
C3 N2 C1 N1 0.4(3) . . . . ?
C3 N2 C9 C10 -115.6(3) . . . . ?
C3 N2 C9 C11 117.6(3) . . . . ?
C4 N1 C1 Au1 -2.5(4) . . . . ?
C4 N1 C1 N2 179.0(2) . . . . ?
C4 N1 C2 C3 -178.7(2) . . . . ?
C4 N1 C2 C7 -1.3(4) . . . . ?
C7 C2 C3 N2 -178.1(3) . . . . ?
C7 C2 C3 C8 -0.3(5) . . . . ?
C9 N2 C1 Au1 3.0(4) . . . . ?
C9 N2 C1 N1 -178.4(2) . . . . ?
C9 N2 C3 C2 179.1(2) . . . . ?
C9 N2 C3 C8 1.1(4) . . . . ?
C12 C13 B1 B2 -37.91(19) . . . . ?
C12 C13 B1 B6 -140.8(2) . . . . ?
C12 C13 B1 B7 -100.7(2) . . . . ?
C12 C13 B4 B3 38.02(18) . . . . ?
C12 C13 B4 B5 140.4(2) . . . . ?
C12 C13 B4 B9 100.3(2) . . . . ?
C12 C13 B5 B4 -37.8(2) . . . . ?
C12 C13 B5 B6 105.7(2) . . . . ?
C12 C13 B5 B9 2.8(3) . . . . ?
C12 C13 B5 B10 65.7(3) . . . . ?
C12 C13 B6 B1 37.6(2) . . . . ?
C12 C13 B6 B5 -105.3(2) . . . . ?
C12 C13 B6 B7 -2.4(3) . . . . ?
C12 C13 B6 B10 -65.2(3) . . . . ?
C12 B1 B2 B3 -34.8(2) . . . . ?
C12 B1 B2 B7 -136.2(2) . . . . ?
C12 B1 B2 B8 -98.7(2) . . . . ?
C12 B1 B6 C13 -34.09(19) . . . . ?
C12 B1 B6 B5 -1.3(3) . . . . ?
C12 B1 B6 B7 99.8(2) . . . . ?
C12 B1 B6 B10 62.0(3) . . . . ?
C12 B1 B7 B2 38.1(2) . . . . ?
C12 B1 B7 B6 -99.7(2) . . . . ?
C12 B1 B7 B8 0.8(3) . . . . ?
C12 B1 B7 B10 -62.4(3) . . . . ?
C12 B2 B3 B4 -35.2(2) . . . . ?
C12 B2 B3 B8 -136.0(2) . . . . ?
C12 B2 B3 B9 -98.8(2) . . . . ?
C12 B2 B7 B1 -38.7(2) . . . . ?
C12 B2 B7 B6 -1.0(3) . . . . ?
C12 B2 B7 B8 99.5(2) . . . . ?
C12 B2 B7 B10 62.1(3) . . . . ?
C12 B2 B8 B3 38.2(2) . . . . ?
C12 B2 B8 B7 -100.3(2) . . . . ?
C12 B2 B8 B9 0.9(3) . . . . ?
C12 B2 B8 B10 -62.8(3) . . . . ?
C12 B3 B4 C13 -37.94(18) . . . . ?
C12 B3 B4 B5 -98.6(2) . . . . ?
C12 B3 B4 B9 -135.9(2) . . . . ?
C12 B3 B8 B2 -38.4(2) . . . . ?
C12 B3 B8 B7 -1.5(3) . . . . ?
C12 B3 B8 B9 99.9(2) . . . . ?
C12 B3 B8 B10 62.0(3) . . . . ?
C12 B3 B9 B4 38.8(2) . . . . ?
C12 B3 B9 B5 0.9(3) . . . . ?
C12 B3 B9 B8 -99.8(2) . . . . ?
C12 B3 B9 B10 -62.2(3) . . . . ?
C12 B4 B5 C13 34.39(19) . . . . ?
C12 B4 B5 B6 2.4(3) . . . . ?
C12 B4 B5 B9 -98.9(2) . . . . ?
C12 B4 B5 B10 -60.9(3) . . . . ?
C12 B4 B9 B3 -38.0(2) . . . . ?
C12 B4 B9 B5 99.9(2) . . . . ?
C12 B4 B9 B8 -1.0(3) . . . . ?
C12 B4 B9 B10 62.5(3) . . . . ?
C13 C12 B1 B2 135.8(2) . . . . ?
C13 C12 B1 B6 34.11(19) . . . . ?
C13 C12 B1 B7 96.8(2) . . . . ?
C13 C12 B2 B1 -39.2(2) . . . . ?
C13 C12 B2 B3 101.5(2) . . . . ?
C13 C12 B2 B7 -0.5(3) . . . . ?
C13 C12 B2 B8 62.6(3) . . . . ?
C13 C12 B3 B2 -100.8(2) . . . . ?
C13 C12 B3 B4 39.8(2) . . . . ?
C13 C12 B3 B8 -61.8(3) . . . . ?
C13 C12 B3 B9 0.8(3) . . . . ?
C13 C12 B4 B3 -135.3(2) . . . . ?
C13 C12 B4 B5 -34.46(19) . . . . ?
C13 C12 B4 B9 -96.4(2) . . . . ?
C13 B1 B2 C12 37.67(18) . . . . ?
C13 B1 B2 B3 2.9(3) . . . . ?
C13 B1 B2 B7 -98.5(2) . . . . ?
C13 B1 B2 B8 -61.1(3) . . . . ?
C13 B1 B6 B5 32.8(2) . . . . ?
C13 B1 B6 B7 133.9(2) . . . . ?
C13 B1 B6 B10 96.1(2) . . . . ?
C13 B1 B7 B2 98.6(2) . . . . ?
C13 B1 B7 B6 -39.2(2) . . . . ?
C13 B1 B7 B8 61.4(3) . . . . ?
C13 B1 B7 B10 -1.8(3) . . . . ?
C13 B4 B5 B6 -32.0(2) . . . . ?
C13 B4 B5 B9 -133.3(2) . . . . ?
C13 B4 B5 B10 -95.3(2) . . . . ?
C13 B4 B9 B3 -98.3(2) . . . . ?
C13 B4 B9 B5 39.6(2) . . . . ?
C13 B4 B9 B8 -61.2(3) . . . . ?
C13 B4 B9 B10 2.2(3) . . . . ?
C13 B5 B6 B1 -32.7(2) . . . . ?
C13 B5 B6 B7 -96.0(2) . . . . ?
C13 B5 B6 B10 -133.9(2) . . . . ?
C13 B5 B9 B3 -2.2(3) . . . . ?
C13 B5 B9 B4 -39.61(19) . . . . ?
C13 B5 B9 B8 61.2(3) . . . . ?
C13 B5 B9 B10 98.5(2) . . . . ?
C13 B5 B10 B6 39.1(2) . . . . ?
C13 B5 B10 B7 1.8(3) . . . . ?
C13 B5 B10 B8 -61.5(3) . . . . ?
C13 B5 B10 B9 -98.5(2) . . . . ?
C13 B6 B7 B1 39.3(2) . . . . ?
C13 B6 B7 B2 2.0(3) . . . . ?
C13 B6 B7 B8 -61.2(3) . . . . ?
C13 B6 B7 B10 -98.8(2) . . . . ?
C13 B6 B10 B5 -39.5(2) . . . . ?
C13 B6 B10 B7 98.5(2) . . . . ?
C13 B6 B10 B8 60.9(3) . . . . ?
C13 B6 B10 B9 -2.0(3) . . . . ?
B1 C12 C13 B4 -146.2(2) . . . . ?
B1 C12 C13 B5 -107.8(2) . . . . ?
B1 C12 C13 B6 -38.1(2) . . . . ?
B1 C12 B2 B3 140.7(2) . . . . ?
B1 C12 B2 B7 38.7(2) . . . . ?
B1 C12 B2 B8 101.7(2) . . . . ?
B1 C12 B3 B2 -36.9(2) . . . . ?
B1 C12 B3 B4 103.7(2) . . . . ?
B1 C12 B3 B8 2.1(3) . . . . ?
B1 C12 B3 B9 64.7(3) . . . . ?
B1 C12 B4 C13 31.1(2) . . . . ?
B1 C12 B4 B3 -104.2(2) . . . . ?
B1 C12 B4 B5 -3.4(3) . . . . ?
B1 C12 B4 B9 -65.3(3) . . . . ?
B1 C13 B4 C12 -32.9(2) . . . . ?
B1 C13 B4 B3 5.2(3) . . . . ?
B1 C13 B4 B5 107.5(2) . . . . ?
B1 C13 B4 B9 67.5(3) . . . . ?
B1 C13 B5 B4 -106.7(2) . . . . ?
B1 C13 B5 B6 36.8(2) . . . . ?
B1 C13 B5 B9 -66.1(3) . . . . ?
B1 C13 B5 B10 -3.3(3) . . . . ?
B1 C13 B6 B5 -142.9(2) . . . . ?
B1 C13 B6 B7 -40.0(2) . . . . ?
B1 C13 B6 B10 -102.8(2) . . . . ?
B1 B2 B3 C12 35.2(2) . . . . ?
B1 B2 B3 B4 0.1(3) . . . . ?
B1 B2 B3 B8 -100.8(2) . . . . ?
B1 B2 B3 B9 -63.6(3) . . . . ?
B1 B2 B7 B6 37.7(2) . . . . ?
B1 B2 B7 B8 138.2(2) . . . . ?
B1 B2 B7 B10 100.8(2) . . . . ?
B1 B2 B8 B3 101.2(2) . . . . ?
B1 B2 B8 B7 -37.4(2) . . . . ?
B1 B2 B8 B9 63.9(3) . . . . ?
B1 B2 B8 B10 0.1(3) . . . . ?
B1 B6 B7 B2 -37.3(2) . . . . ?
B1 B6 B7 B8 -100.5(2) . . . . ?
B1 B6 B7 B10 -138.1(2) . . . . ?
B1 B6 B10 B5 -100.6(2) . . . . ?
B1 B6 B10 B7 37.4(2) . . . . ?
B1 B6 B10 B8 -0.2(3) . . . . ?
B1 B6 B10 B9 -63.1(3) . . . . ?
B1 B7 B8 B2 37.0(2) . . . . ?
B1 B7 B8 B3 0.4(3) . . . . ?
B1 B7 B8 B9 -63.2(3) . . . . ?
B1 B7 B8 B10 -101.1(2) . . . . ?
B1 B7 B10 B5 0.0(3) . . . . ?
B1 B7 B10 B6 -37.6(2) . . . . ?
B1 B7 B10 B8 100.2(2) . . . . ?
B1 B7 B10 B9 62.8(3) . . . . ?
B2 C12 C13 B1 39.9(2) . . . . ?
B2 C12 C13 B4 -106.3(2) . . . . ?
B2 C12 C13 B5 -67.9(3) . . . . ?
B2 C12 C13 B6 1.8(3) . . . . ?
B2 C12 B1 C13 -135.8(2) . . . . ?
B2 C12 B1 B6 -101.7(2) . . . . ?
B2 C12 B1 B7 -39.0(2) . . . . ?
B2 C12 B3 B4 140.6(2) . . . . ?
B2 C12 B3 B8 39.0(2) . . . . ?
B2 C12 B3 B9 101.6(2) . . . . ?
B2 C12 B4 C13 98.0(2) . . . . ?
B2 C12 B4 B3 -37.3(2) . . . . ?
B2 C12 B4 B5 63.6(3) . . . . ?
B2 C12 B4 B9 1.6(3) . . . . ?
B2 B1 B6 C13 -95.9(2) . . . . ?
B2 B1 B6 B5 -63.0(3) . . . . ?
B2 B1 B6 B7 38.1(2) . . . . ?
B2 B1 B6 B10 0.3(3) . . . . ?
B2 B1 B7 B6 -137.8(2) . . . . ?
B2 B1 B7 B8 -37.2(2) . . . . ?
B2 B1 B7 B10 -100.4(2) . . . . ?
B2 B3 B4 C12 35.0(2) . . . . ?
B2 B3 B4 C13 -3.0(3) . . . . ?
B2 B3 B4 B5 -63.7(3) . . . . ?
B2 B3 B4 B9 -100.9(2) . . . . ?
B2 B3 B8 B7 36.9(2) . . . . ?
B2 B3 B8 B9 138.3(2) . . . . ?
B2 B3 B8 B10 100.4(2) . . . . ?
B2 B3 B9 B4 101.0(2) . . . . ?
B2 B3 B9 B5 63.2(3) . . . . ?
B2 B3 B9 B8 -37.5(2) . . . . ?
B2 B3 B9 B10 0.0(3) . . . . ?
B2 B7 B8 B3 -36.6(2) . . . . ?
B2 B7 B8 B9 -100.2(2) . . . . ?
B2 B7 B8 B10 -138.1(2) . . . . ?
B2 B7 B10 B5 -62.8(3) . . . . ?
B2 B7 B10 B6 -100.4(2) . . . . ?
B2 B7 B10 B8 37.4(2) . . . . ?
B2 B7 B10 B9 0.0(3) . . . . ?
B2 B8 B9 B3 36.9(2) . . . . ?
B2 B8 B9 B4 0.0(3) . . . . ?
B2 B8 B9 B5 -63.9(3) . . . . ?
B2 B8 B9 B10 -101.1(2) . . . . ?
B2 B8 B10 B5 63.5(3) . . . . ?
B2 B8 B10 B6 0.0(3) . . . . ?
B2 B8 B10 B7 -37.4(2) . . . . ?
B2 B8 B10 B9 100.4(2) . . . . ?
B3 C12 C13 B1 105.5(2) . . . . ?
B3 C12 C13 B4 -40.8(2) . . . . ?
B3 C12 C13 B5 -2.4(3) . . . . ?
B3 C12 C13 B6 67.4(3) . . . . ?
B3 C12 B1 C13 -98.7(2) . . . . ?
B3 C12 B1 B2 37.1(2) . . . . ?
B3 C12 B1 B6 -64.6(3) . . . . ?
B3 C12 B1 B7 -1.9(3) . . . . ?
B3 C12 B2 B1 -140.7(2) . . . . ?
B3 C12 B2 B7 -102.0(2) . . . . ?
B3 C12 B2 B8 -39.0(2) . . . . ?
B3 C12 B4 C13 135.3(2) . . . . ?
B3 C12 B4 B5 100.9(2) . . . . ?
B3 C12 B4 B9 38.9(2) . . . . ?
B3 B2 B7 B1 -100.8(2) . . . . ?
B3 B2 B7 B6 -63.0(3) . . . . ?
B3 B2 B7 B8 37.4(2) . . . . ?
B3 B2 B7 B10 0.1(3) . . . . ?
B3 B2 B8 B7 -138.5(2) . . . . ?
B3 B2 B8 B9 -37.3(2) . . . . ?
B3 B2 B8 B10 -101.0(2) . . . . ?
B3 B4 B5 C13 95.6(2) . . . . ?
B3 B4 B5 B6 63.7(3) . . . . ?
B3 B4 B5 B9 -37.7(2) . . . . ?
B3 B4 B5 B10 0.3(3) . . . . ?
B3 B4 B9 B5 137.8(2) . . . . ?
B3 B4 B9 B8 37.0(2) . . . . ?
B3 B4 B9 B10 100.4(2) . . . . ?
B3 B8 B9 B4 -36.8(2) . . . . ?
B3 B8 B9 B5 -100.8(2) . . . . ?
B3 B8 B9 B10 -137.9(2) . . . . ?
B3 B8 B10 B5 0.9(3) . . . . ?
B3 B8 B10 B6 -62.6(3) . . . . ?
B3 B8 B10 B7 -100.1(2) . . . . ?
B3 B8 B10 B9 37.8(2) . . . . ?
B3 B9 B10 B5 100.7(2) . . . . ?
B3 B9 B10 B6 62.8(3) . . . . ?
B3 B9 B10 B7 0.0(3) . . . . ?
B3 B9 B10 B8 -37.6(2) . . . . ?
B4 C12 C13 B1 146.2(2) . . . . ?
B4 C12 C13 B5 38.4(2) . . . . ?
B4 C12 C13 B6 108.2(2) . . . . ?
B4 C12 B1 C13 -31.2(2) . . . . ?
B4 C12 B1 B2 104.6(2) . . . . ?
B4 C12 B1 B6 2.9(3) . . . . ?
B4 C12 B1 B7 65.6(3) . . . . ?
B4 C12 B2 B1 -103.3(2) . . . . ?
B4 C12 B2 B3 37.4(2) . . . . ?
B4 C12 B2 B7 -64.6(3) . . . . ?
B4 C12 B2 B8 -1.6(3) . . . . ?
B4 C12 B3 B2 -140.6(2) . . . . ?
B4 C12 B3 B8 -101.6(2) . . . . ?
B4 C12 B3 B9 -39.0(2) . . . . ?
B4 C13 B1 C12 32.8(2) . . . . ?
B4 C13 B1 B2 -5.1(3) . . . . ?
B4 C13 B1 B6 -108.0(2) . . . . ?
B4 C13 B1 B7 -68.0(3) . . . . ?
B4 C13 B5 B6 143.5(2) . . . . ?
B4 C13 B5 B9 40.6(2) . . . . ?
B4 C13 B5 B10 103.5(2) . . . . ?
B4 C13 B6 B1 106.5(3) . . . . ?
B4 C13 B6 B5 -36.4(2) . . . . ?
B4 C13 B6 B7 66.5(3) . . . . ?
B4 C13 B6 B10 3.7(3) . . . . ?
B4 B3 B8 B2 -101.1(2) . . . . ?
B4 B3 B8 B7 -64.2(3) . . . . ?
B4 B3 B8 B9 37.1(2) . . . . ?
B4 B3 B8 B10 -0.7(3) . . . . ?
B4 B3 B9 B5 -37.9(2) . . . . ?
B4 B3 B9 B8 -138.6(2) . . . . ?
B4 B3 B9 B10 -101.0(2) . . . . ?
B4 B5 B6 C13 32.0(2) . . . . ?
B4 B5 B6 B1 -0.7(3) . . . . ?
B4 B5 B6 B7 -64.0(3) . . . . ?
B4 B5 B6 B10 -101.8(2) . . . . ?
B4 B5 B9 B3 37.4(2) . . . . ?
B4 B5 B9 B8 100.8(2) . . . . ?
B4 B5 B9 B10 138.1(2) . . . . ?
B4 B5 B10 B6 99.9(2) . . . . ?
B4 B5 B10 B7 62.6(3) . . . . ?
B4 B5 B10 B8 -0.7(3) . . . . ?
B4 B5 B10 B9 -37.7(2) . . . . ?
B4 B9 B10 B5 37.8(2) . . . . ?
B4 B9 B10 B6 -0.1(3) . . . . ?
B4 B9 B10 B7 -63.0(3) . . . . ?
B4 B9 B10 B8 -100.5(2) . . . . ?
B5 C13 B1 C12 104.0(2) . . . . ?
B5 C13 B1 B2 66.1(3) . . . . ?
B5 C13 B1 B6 -36.8(2) . . . . ?
B5 C13 B1 B7 3.3(3) . . . . ?
B5 C13 B4 C12 -140.4(2) . . . . ?
B5 C13 B4 B3 -102.3(2) . . . . ?
B5 C13 B4 B9 -40.05(19) . . . . ?
B5 C13 B6 B1 142.9(2) . . . . ?
B5 C13 B6 B7 102.9(2) . . . . ?
B5 C13 B6 B10 40.1(2) . . . . ?
B5 B4 B9 B3 -137.8(2) . . . . ?
B5 B4 B9 B8 -100.8(2) . . . . ?
B5 B4 B9 B10 -37.4(2) . . . . ?
B5 B6 B7 B1 100.6(2) . . . . ?
B5 B6 B7 B2 63.2(3) . . . . ?
B5 B6 B7 B8 0.1(3) . . . . ?
B5 B6 B7 B10 -37.5(2) . . . . ?
B5 B6 B10 B7 138.0(2) . . . . ?
B5 B6 B10 B8 100.4(2) . . . . ?
B5 B6 B10 B9 37.5(2) . . . . ?
B5 B9 B10 B6 -37.9(2) . . . . ?
B5 B9 B10 B7 -100.7(2) . . . . ?
B5 B9 B10 B8 -138.3(2) . . . . ?
B6 C13 B1 C12 140.8(2) . . . . ?
B6 C13 B1 B2 102.8(2) . . . . ?
B6 C13 B1 B7 40.0(2) . . . . ?
B6 C13 B4 C12 -104.1(2) . . . . ?
B6 C13 B4 B3 -66.1(3) . . . . ?
B6 C13 B4 B5 36.3(2) . . . . ?
B6 C13 B4 B9 -3.8(3) . . . . ?
B6 C13 B5 B4 -143.5(2) . . . . ?
B6 C13 B5 B9 -102.9(2) . . . . ?
B6 C13 B5 B10 -40.0(2) . . . . ?
B6 B1 B2 C12 98.5(2) . . . . ?
B6 B1 B2 B3 63.7(3) . . . . ?
B6 B1 B2 B7 -37.7(2) . . . . ?
B6 B1 B2 B8 -0.3(3) . . . . ?
B6 B1 B7 B2 137.8(2) . . . . ?
B6 B1 B7 B8 100.6(2) . . . . ?
B6 B1 B7 B10 37.4(2) . . . . ?
B6 B5 B9 B3 -62.7(3) . . . . ?
B6 B5 B9 B4 -100.2(2) . . . . ?
B6 B5 B9 B8 0.7(3) . . . . ?
B6 B5 B9 B10 37.9(2) . . . . ?
B6 B5 B10 B7 -37.3(2) . . . . ?
B6 B5 B10 B8 -100.6(2) . . . . ?
B6 B5 B10 B9 -137.6(2) . . . . ?
B6 B7 B8 B2 100.6(2) . . . . ?
B6 B7 B8 B3 64.0(3) . . . . ?
B6 B7 B8 B9 0.4(3) . . . . ?
B6 B7 B8 B10 -37.5(2) . . . . ?
B6 B7 B10 B5 37.6(2) . . . . ?
B6 B7 B10 B8 137.8(2) . . . . ?
B6 B7 B10 B9 100.3(2) . . . . ?
B7 B1 B2 C12 136.2(2) . . . . ?
B7 B1 B2 B3 101.4(2) . . . . ?
B7 B1 B2 B8 37.5(2) . . . . ?
B7 B1 B6 C13 -133.9(2) . . . . ?
B7 B1 B6 B5 -101.1(2) . . . . ?
B7 B1 B6 B10 -37.8(2) . . . . ?
B7 B2 B3 C12 98.7(2) . . . . ?
B7 B2 B3 B4 63.6(3) . . . . ?
B7 B2 B3 B8 -37.3(2) . . . . ?
B7 B2 B3 B9 -0.1(3) . . . . ?
B7 B2 B8 B3 138.5(2) . . . . ?
B7 B2 B8 B9 101.2(2) . . . . ?
B7 B2 B8 B10 37.5(2) . . . . ?
B7 B6 B10 B5 -138.0(2) . . . . ?
B7 B6 B10 B8 -37.6(2) . . . . ?
B7 B6 B10 B9 -100.5(2) . . . . ?
B7 B8 B9 B3 100.2(2) . . . . ?
B7 B8 B9 B4 63.3(3) . . . . ?
B7 B8 B9 B5 -0.6(3) . . . . ?
B7 B8 B9 B10 -37.8(2) . . . . ?
B7 B8 B10 B5 101.0(2) . . . . ?
B7 B8 B10 B6 37.4(2) . . . . ?
B7 B8 B10 B9 137.9(2) . . . . ?
B8 B2 B3 C12 136.0(2) . . . . ?
B8 B2 B3 B4 100.9(2) . . . . ?
B8 B2 B3 B9 37.2(2) . . . . ?
B8 B2 B7 B1 -138.2(2) . . . . ?
B8 B2 B7 B6 -100.4(2) . . . . ?
B8 B2 B7 B10 -37.4(2) . . . . ?
B8 B3 B4 C12 98.9(2) . . . . ?
B8 B3 B4 C13 61.0(3) . . . . ?
B8 B3 B4 B5 0.3(3) . . . . ?
B8 B3 B4 B9 -37.0(2) . . . . ?
B8 B3 B9 B4 138.6(2) . . . . ?
B8 B3 B9 B5 100.7(2) . . . . ?
B8 B3 B9 B10 37.6(2) . . . . ?
B8 B7 B10 B5 -100.2(2) . . . . ?
B8 B7 B10 B6 -137.8(2) . . . . ?
B8 B7 B10 B9 -37.4(2) . . . . ?
B8 B9 B10 B5 138.3(2) . . . . ?
B8 B9 B10 B6 100.4(2) . . . . ?
B8 B9 B10 B7 37.6(2) . . . . ?
B9 B3 B4 C12 135.9(2) . . . . ?
B9 B3 B4 C13 97.9(2) . . . . ?
B9 B3 B4 B5 37.2(2) . . . . ?
B9 B3 B8 B2 -138.3(2) . . . . ?
B9 B3 B8 B7 -101.4(2) . . . . ?
B9 B3 B8 B10 -37.8(2) . . . . ?
B9 B4 B5 C13 133.3(2) . . . . ?
B9 B4 B5 B6 101.4(2) . . . . ?
B9 B4 B5 B10 38.0(2) . . . . ?
B9 B5 B6 C13 95.6(2) . . . . ?
B9 B5 B6 B1 62.8(3) . . . . ?
B9 B5 B6 B7 -0.4(3) . . . . ?
B9 B5 B6 B10 -38.3(2) . . . . ?
B9 B5 B10 B6 137.6(2) . . . . ?
B9 B5 B10 B7 100.3(2) . . . . ?
B9 B5 B10 B8 37.0(2) . . . . ?
B9 B8 B10 B5 -36.9(2) . . . . ?
B9 B8 B10 B6 -100.4(2) . . . . ?
B9 B8 B10 B7 -137.9(2) . . . . ?
B10 B5 B6 C13 133.9(2) . . . . ?
B10 B5 B6 B1 101.1(2) . . . . ?
B10 B5 B6 B7 37.9(2) . . . . ?
B10 B5 B9 B3 -100.6(2) . . . . ?
B10 B5 B9 B4 -138.1(2) . . . . ?
B10 B5 B9 B8 -37.2(2) . . . . ?
B10 B6 B7 B1 138.1(2) . . . . ?
B10 B6 B7 B2 100.8(2) . . . . ?
B10 B6 B7 B8 37.6(2) . . . . ?
B10 B7 B8 B2 138.1(2) . . . . ?
B10 B7 B8 B3 101.5(2) . . . . ?
B10 B7 B8 B9 37.9(2) . . . . ?
B10 B8 B9 B3 137.9(2) . . . . ?
B10 B8 B9 B4 101.1(2) . . . . ?
B10 B8 B9 B5 37.1(2) . . . . ?

####################################################################### 
# 
# 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_s23msh66-cpd-4
_database_code_depnum_ccdc_archive 'CCDC 2332980'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H31 B10 Cu N2'
_chemical_formula_sum            'C13 H31 B10 Cu N2'
_chemical_formula_weight         387.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.61170(10)
_cell_length_b                   13.29500(10)
_cell_length_c                   17.86990(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4184.19(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34755
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.1380
_cell_measurement_theta_min      4.8450
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.225
_diffrn_reflns_theta_min         4.847
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4095
_reflns_number_total             4194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+2.0109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C)
2.c Boron cage BH refined with riding coordinates:
 C13(H13), B1(H1), B2(H2), B3(H3), B4(H4A), B5(H5), B6(H6), B7(H7), B8(H8),
 B9(H9A), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39938(2) 0.62155(2) 0.56475(2) 0.02493(8) Uani 1 1 d . . . . .
N1 N 0.44931(6) 0.76799(8) 0.44969(6) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.51342(6) 0.77812(8) 0.55109(6) 0.0209(2) Uani 1 1 d . . . . .
C1 C 0.45549(7) 0.72692(10) 0.51891(7) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.50222(8) 0.84431(10) 0.43908(7) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.54315(7) 0.85019(9) 0.50316(7) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.39309(7) 0.73674(11) 0.39274(7) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.410007 0.765603 0.343824 0.030 Uiso 1 1 calc R U . . .
C5 C 0.31607(9) 0.78134(17) 0.40989(10) 0.0512(5) Uani 1 1 d . . . . .
H5A H 0.296549 0.752430 0.456527 0.077 Uiso 1 1 calc R U . . .
H5B H 0.280960 0.766099 0.368888 0.077 Uiso 1 1 calc R U . . .
H5C H 0.320776 0.854420 0.415390 0.077 Uiso 1 1 calc R U . . .
C6 C 0.39169(12) 0.62364(12) 0.38379(11) 0.0469(5) Uani 1 1 d . . . . .
H6A H 0.443713 0.598600 0.378198 0.070 Uiso 1 1 calc R U . . .
H6B H 0.362062 0.605935 0.339279 0.070 Uiso 1 1 calc R U . . .
H6C H 0.368378 0.593109 0.428106 0.070 Uiso 1 1 calc R U . . .
C7 C 0.50999(9) 0.90312(11) 0.36821(8) 0.0312(3) Uani 1 1 d . . . . .
H7A H 0.532055 0.860216 0.329275 0.047 Uiso 1 1 calc R U . . .
H7B H 0.543170 0.961154 0.376820 0.047 Uiso 1 1 calc R U . . .
H7C H 0.459843 0.926557 0.352055 0.047 Uiso 1 1 calc R U . . .
C8 C 0.60938(8) 0.91496(11) 0.52248(8) 0.0303(3) Uani 1 1 d . . . . .
H8A H 0.600009 0.948454 0.570450 0.045 Uiso 1 1 calc R U . . .
H8B H 0.616563 0.965693 0.483333 0.045 Uiso 1 1 calc R U . . .
H8C H 0.655126 0.873309 0.526362 0.045 Uiso 1 1 calc R U . . .
C9 C 0.54266(7) 0.75802(10) 0.62742(7) 0.0225(3) Uani 1 1 d . . . . .
H9 H 0.584385 0.807259 0.637365 0.027 Uiso 1 1 calc R U . . .
C10 C 0.57673(10) 0.65320(13) 0.63195(9) 0.0412(4) Uani 1 1 d . . . . .
H10A H 0.536821 0.603016 0.623797 0.062 Uiso 1 1 calc R U . . .
H10B H 0.599349 0.643180 0.681499 0.062 Uiso 1 1 calc R U . . .
H10C H 0.615989 0.645801 0.593480 0.062 Uiso 1 1 calc R U . . .
C11 C 0.48133(8) 0.77557(12) 0.68561(7) 0.0314(3) Uani 1 1 d . . . . .
H11A H 0.458958 0.842327 0.678230 0.047 Uiso 1 1 calc R U . . .
H11B H 0.503621 0.771562 0.735768 0.047 Uiso 1 1 calc R U . . .
H11C H 0.441813 0.724154 0.680402 0.047 Uiso 1 1 calc R U . . .
C12 C 0.34673(7) 0.51482(10) 0.61511(7) 0.0232(3) Uani 1 1 d . . . . .
C13 C 0.25329(8) 0.52425(9) 0.62778(8) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.222763 0.592810 0.607252 0.032 Uiso 1 1 calc R U . . .
B1 B 0.31063(10) 0.53852(11) 0.70317(9) 0.0302(3) Uani 1 1 d . . . . .
H1 H 0.320724 0.610979 0.733557 0.036 Uiso 1 1 calc R U . . .
B2 B 0.38293(9) 0.44898(12) 0.68974(9) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.441665 0.460970 0.712054 0.033 Uiso 1 1 calc R U . . .
B3 B 0.36742(9) 0.38972(12) 0.60302(9) 0.0260(3) Uani 1 1 d . . . . .
H3 H 0.415754 0.362366 0.567732 0.031 Uiso 1 1 calc R U . . .
B4 B 0.28522(9) 0.44257(11) 0.56254(8) 0.0240(3) Uani 1 1 d . . . . .
H4A H 0.278562 0.452169 0.500619 0.029 Uiso 1 1 calc R U . . .
B5 B 0.20690(9) 0.41267(12) 0.62137(10) 0.0294(3) Uani 1 1 d . . . . .
H5 H 0.148491 0.401498 0.598011 0.035 Uiso 1 1 calc R U . . .
B6 B 0.22211(10) 0.47312(12) 0.70868(10) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.173607 0.502256 0.742931 0.039 Uiso 1 1 calc R U . . .
B7 B 0.30504(10) 0.42100(11) 0.74980(9) 0.0288(3) Uani 1 1 d . . . . .
H7 H 0.311841 0.414566 0.811929 0.035 Uiso 1 1 calc R U . . .
B8 B 0.34028(9) 0.32784(11) 0.68740(9) 0.0263(3) Uani 1 1 d . . . . .
H8 H 0.370361 0.259120 0.708251 0.032 Uiso 1 1 calc R U . . .
B9 B 0.27969(9) 0.32379(11) 0.60798(9) 0.0270(3) Uani 1 1 d . . . . .
H9A H 0.269724 0.252511 0.576054 0.032 Uiso 1 1 calc R U . . .
B10 B 0.24081(9) 0.34311(12) 0.69913(9) 0.0281(3) Uani 1 1 d . . . . .
H10 H 0.205144 0.284992 0.727812 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.9001(13) . ?
Cu1 C12 1.9192(13) . ?
N1 C1 1.3565(16) . ?
N1 C2 1.3906(17) . ?
N1 C4 1.4795(16) . ?
N2 C1 1.3546(16) . ?
N2 C3 1.3877(16) . ?
N2 C9 1.4823(15) . ?
C2 C3 1.3554(18) . ?
C2 C7 1.4947(17) . ?
C3 C8 1.4904(18) . ?
C4 H4 1.0000 . ?
C4 C5 1.512(2) . ?
C4 C6 1.512(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.519(2) . ?
C9 C11 1.5172(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.6659(19) . ?
C12 B1 1.726(2) . ?
C12 B2 1.718(2) . ?
C12 B3 1.716(2) . ?
C12 B4 1.7258(19) . ?
C13 H13 1.1200 . ?
C13 B1 1.694(2) . ?
C13 B4 1.690(2) . ?
C13 B5 1.697(2) . ?
C13 B6 1.6893(19) . ?
B1 H1 1.1200 . ?
B1 B2 1.760(2) . ?
B1 B6 1.788(2) . ?
B1 B7 1.773(2) . ?
B2 H2 1.1200 . ?
B2 B3 1.760(2) . ?
B2 B7 1.781(2) . ?
B2 B8 1.778(2) . ?
B3 H3 1.1200 . ?
B3 B4 1.764(2) . ?
B3 B8 1.783(2) . ?
B3 B9 1.779(2) . ?
B4 H4A 1.1200 . ?
B4 B5 1.779(2) . ?
B4 B9 1.778(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.775(3) . ?
B5 B9 1.760(2) . ?
B5 B10 1.773(2) . ?
B6 H6 1.1200 . ?
B6 B7 1.776(2) . ?
B6 B10 1.768(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.778(2) . ?
B7 B10 1.781(2) . ?
B8 H8 1.1200 . ?
B8 B9 1.776(2) . ?
B8 B10 1.776(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.785(2) . ?
B10 H10 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 C12 176.97(6) . . ?
C1 N1 C2 111.36(11) . . ?
C1 N1 C4 124.61(11) . . ?
C2 N1 C4 124.03(11) . . ?
C1 N2 C3 111.66(11) . . ?
C1 N2 C9 124.18(10) . . ?
C3 N2 C9 124.15(11) . . ?
N1 C1 Cu1 130.40(10) . . ?
N2 C1 Cu1 125.39(9) . . ?
N2 C1 N1 104.20(10) . . ?
N1 C2 C7 123.96(12) . . ?
C3 C2 N1 106.46(11) . . ?
C3 C2 C7 129.57(13) . . ?
N2 C3 C8 123.45(12) . . ?
C2 C3 N2 106.32(11) . . ?
C2 C3 C8 130.18(12) . . ?
N1 C4 H4 107.1 . . ?
N1 C4 C5 110.53(11) . . ?
N1 C4 C6 111.28(12) . . ?
C5 C4 H4 107.1 . . ?
C5 C4 C6 113.38(15) . . ?
C6 C4 H4 107.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 107.5 . . ?
N2 C9 C10 110.58(11) . . ?
N2 C9 C11 110.83(10) . . ?
C10 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 112.68(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Cu1 119.03(9) . . ?
C13 C12 B1 59.90(9) . . ?
C13 C12 B2 107.42(10) . . ?
C13 C12 B3 107.45(10) . . ?
C13 C12 B4 59.72(8) . . ?
B1 C12 Cu1 118.06(9) . . ?
B2 C12 Cu1 124.16(9) . . ?
B2 C12 B1 61.45(9) . . ?
B2 C12 B4 111.84(10) . . ?
B3 C12 Cu1 123.70(9) . . ?
B3 C12 B1 111.71(10) . . ?
B3 C12 B2 61.65(9) . . ?
B3 C12 B4 61.67(9) . . ?
B4 C12 Cu1 117.36(8) . . ?
B4 C12 B1 111.51(10) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 B1 61.82(9) . . ?
C12 C13 B4 61.90(8) . . ?
C12 C13 B5 113.61(10) . . ?
C12 C13 B6 114.02(11) . . ?
B1 C13 H13 117.1 . . ?
B1 C13 B5 116.00(10) . . ?
B4 C13 H13 117.2 . . ?
B4 C13 B1 114.98(11) . . ?
B4 C13 B5 63.38(9) . . ?
B5 C13 H13 117.3 . . ?
B6 C13 H13 116.9 . . ?
B6 C13 B1 63.79(10) . . ?
B6 C13 B4 116.11(10) . . ?
B6 C13 B5 63.23(10) . . ?
C12 B1 H1 122.7 . . ?
C12 B1 B2 59.04(8) . . ?
C12 B1 B6 106.41(11) . . ?
C12 B1 B7 106.73(11) . . ?
C13 B1 C12 58.28(8) . . ?
C13 B1 H1 125.2 . . ?
C13 B1 B2 104.31(11) . . ?
C13 B1 B6 57.97(9) . . ?
C13 B1 B7 103.99(11) . . ?
B2 B1 H1 122.2 . . ?
B2 B1 B6 108.03(11) . . ?
B2 B1 B7 60.54(9) . . ?
B6 B1 H1 122.0 . . ?
B7 B1 H1 122.6 . . ?
B7 B1 B6 59.82(9) . . ?
C12 B2 B1 59.51(9) . . ?
C12 B2 H2 123.1 . . ?
C12 B2 B3 59.12(8) . . ?
C12 B2 B7 106.76(11) . . ?
C12 B2 B8 106.65(10) . . ?
B1 B2 H2 121.6 . . ?
B1 B2 B3 108.10(11) . . ?
B1 B2 B7 60.11(9) . . ?
B1 B2 B8 108.08(11) . . ?
B3 B2 H2 121.4 . . ?
B3 B2 B7 108.52(11) . . ?
B3 B2 B8 60.53(9) . . ?
B7 B2 H2 121.8 . . ?
B8 B2 H2 121.8 . . ?
B8 B2 B7 59.97(9) . . ?
C12 B3 B2 59.22(8) . . ?
C12 B3 H3 123.2 . . ?
C12 B3 B4 59.43(8) . . ?
C12 B3 B8 106.48(10) . . ?
C12 B3 B9 106.67(10) . . ?
B2 B3 H3 121.5 . . ?
B2 B3 B4 108.07(11) . . ?
B2 B3 B8 60.22(9) . . ?
B2 B3 B9 108.15(11) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B8 108.09(11) . . ?
B4 B3 B9 60.26(9) . . ?
B8 B3 H3 122.0 . . ?
B9 B3 H3 121.9 . . ?
B9 B3 B8 59.83(9) . . ?
C12 B4 B3 58.90(8) . . ?
C12 B4 H4A 122.7 . . ?
C12 B4 B5 106.82(11) . . ?
C12 B4 B9 106.26(10) . . ?
C13 B4 C12 58.37(8) . . ?
C13 B4 B3 104.25(10) . . ?
C13 B4 H4A 125.0 . . ?
C13 B4 B5 58.53(9) . . ?
C13 B4 B9 103.73(10) . . ?
B3 B4 H4A 122.4 . . ?
B3 B4 B5 107.75(10) . . ?
B3 B4 B9 60.27(9) . . ?
B5 B4 H4A 121.9 . . ?
B9 B4 H4A 123.1 . . ?
B9 B4 B5 59.29(9) . . ?
C13 B5 B4 58.09(8) . . ?
C13 B5 H5 125.7 . . ?
C13 B5 B6 58.16(9) . . ?
C13 B5 B9 104.20(11) . . ?
C13 B5 B10 103.94(11) . . ?
B4 B5 H5 121.4 . . ?
B6 B5 B4 107.52(11) . . ?
B6 B5 H5 121.7 . . ?
B9 B5 B4 60.33(9) . . ?
B9 B5 H5 122.0 . . ?
B9 B5 B6 108.27(11) . . ?
B9 B5 B10 60.72(9) . . ?
B10 B5 B4 108.57(11) . . ?
B10 B5 H5 122.2 . . ?
B10 B5 B6 59.77(9) . . ?
C13 B6 B1 58.24(9) . . ?
C13 B6 B5 58.61(9) . . ?
C13 B6 H6 125.2 . . ?
C13 B6 B7 104.11(11) . . ?
C13 B6 B10 104.49(11) . . ?
B1 B6 H6 121.8 . . ?
B5 B6 B1 107.66(11) . . ?
B5 B6 H6 121.4 . . ?
B5 B6 B7 108.13(11) . . ?
B7 B6 B1 59.69(9) . . ?
B7 B6 H6 122.4 . . ?
B10 B6 B1 107.93(11) . . ?
B10 B6 B5 60.04(9) . . ?
B10 B6 H6 122.2 . . ?
B10 B6 B7 60.34(9) . . ?
B1 B7 B2 59.35(9) . . ?
B1 B7 B6 60.49(9) . . ?
B1 B7 H7 121.8 . . ?
B1 B7 B8 107.43(11) . . ?
B1 B7 B10 107.98(11) . . ?
B2 B7 H7 122.1 . . ?
B6 B7 B2 107.62(11) . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B8 107.42(11) . . ?
B6 B7 B10 59.61(9) . . ?
B8 B7 B2 59.92(9) . . ?
B8 B7 H7 122.1 . . ?
B8 B7 B10 59.86(9) . . ?
B10 B7 B2 107.72(11) . . ?
B10 B7 H7 121.8 . . ?
B2 B8 B3 59.24(9) . . ?
B2 B8 B7 60.11(9) . . ?
B2 B8 H8 122.1 . . ?
B3 B8 H8 122.1 . . ?
B7 B8 B3 107.61(10) . . ?
B7 B8 H8 121.6 . . ?
B9 B8 B2 107.47(10) . . ?
B9 B8 B3 59.96(9) . . ?
B9 B8 B7 108.20(11) . . ?
B9 B8 H8 121.7 . . ?
B10 B8 B2 108.09(11) . . ?
B10 B8 B3 108.15(10) . . ?
B10 B8 B7 60.14(9) . . ?
B10 B8 H8 121.4 . . ?
B10 B8 B9 60.34(9) . . ?
B3 B9 H9A 121.8 . . ?
B3 B9 B10 107.92(11) . . ?
B4 B9 B3 59.47(9) . . ?
B4 B9 H9A 121.8 . . ?
B4 B9 B10 108.05(11) . . ?
B5 B9 B3 107.98(11) . . ?
B5 B9 B4 60.38(9) . . ?
B5 B9 B8 107.98(11) . . ?
B5 B9 H9A 121.6 . . ?
B5 B9 B10 60.00(9) . . ?
B8 B9 B3 60.20(9) . . ?
B8 B9 B4 107.75(10) . . ?
B8 B9 H9A 121.8 . . ?
B8 B9 B10 59.81(9) . . ?
B10 B9 H9A 121.8 . . ?
B5 B10 B7 108.01(11) . . ?
B5 B10 B8 107.42(11) . . ?
B5 B10 B9 59.28(9) . . ?
B5 B10 H10 122.0 . . ?
B6 B10 B5 60.19(10) . . ?
B6 B10 B7 60.05(10) . . ?
B6 B10 B8 107.87(11) . . ?
B6 B10 B9 107.47(10) . . ?
B6 B10 H10 121.7 . . ?
B7 B10 B9 107.69(11) . . ?
B7 B10 H10 121.6 . . ?
B8 B10 B7 60.00(9) . . ?
B8 B10 B9 59.84(9) . . ?
B8 B10 H10 121.9 . . ?
B9 B10 H10 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 C12 C13 B1 -107.47(10) . . . . ?
Cu1 C12 C13 B4 106.53(10) . . . . ?
Cu1 C12 C13 B5 144.56(10) . . . . ?
Cu1 C12 C13 B6 -145.52(10) . . . . ?
Cu1 C12 B1 C13 109.07(10) . . . . ?
Cu1 C12 B1 B2 -115.74(11) . . . . ?
Cu1 C12 B1 B6 142.75(9) . . . . ?
Cu1 C12 B1 B7 -154.55(10) . . . . ?
Cu1 C12 B2 B1 106.14(12) . . . . ?
Cu1 C12 B2 B3 -113.32(12) . . . . ?
Cu1 C12 B2 B7 144.77(10) . . . . ?
Cu1 C12 B2 B8 -152.33(10) . . . . ?
Cu1 C12 B3 B2 114.02(11) . . . . ?
Cu1 C12 B3 B4 -105.54(11) . . . . ?
Cu1 C12 B3 B8 152.85(9) . . . . ?
Cu1 C12 B3 B9 -144.44(9) . . . . ?
Cu1 C12 B4 C13 -109.31(10) . . . . ?
Cu1 C12 B4 B3 115.52(11) . . . . ?
Cu1 C12 B4 B5 -143.55(9) . . . . ?
Cu1 C12 B4 B9 154.33(9) . . . . ?
N1 C2 C3 N2 -0.64(14) . . . . ?
N1 C2 C3 C8 176.97(14) . . . . ?
C1 N1 C2 C3 0.74(15) . . . . ?
C1 N1 C2 C7 179.35(13) . . . . ?
C1 N1 C4 C5 78.46(18) . . . . ?
C1 N1 C4 C6 -48.45(18) . . . . ?
C1 N2 C3 C2 0.37(15) . . . . ?
C1 N2 C3 C8 -177.45(12) . . . . ?
C1 N2 C9 C10 64.09(17) . . . . ?
C1 N2 C9 C11 -61.61(16) . . . . ?
C2 N1 C1 Cu1 179.96(10) . . . . ?
C2 N1 C1 N2 -0.50(14) . . . . ?
C2 N1 C4 C5 -100.87(16) . . . . ?
C2 N1 C4 C6 132.22(15) . . . . ?
C3 N2 C1 Cu1 179.65(9) . . . . ?
C3 N2 C1 N1 0.08(14) . . . . ?
C3 N2 C9 C10 -114.38(15) . . . . ?
C3 N2 C9 C11 119.92(13) . . . . ?
C4 N1 C1 Cu1 0.56(19) . . . . ?
C4 N1 C1 N2 -179.90(11) . . . . ?
C4 N1 C2 C3 -179.86(11) . . . . ?
C4 N1 C2 C7 -1.2(2) . . . . ?
C7 C2 C3 N2 -179.15(14) . . . . ?
C7 C2 C3 C8 -1.5(2) . . . . ?
C9 N2 C1 Cu1 1.01(18) . . . . ?
C9 N2 C1 N1 -178.56(11) . . . . ?
C9 N2 C3 C2 179.01(11) . . . . ?
C9 N2 C3 C8 1.2(2) . . . . ?
C12 C13 B1 B2 -38.59(9) . . . . ?
C12 C13 B1 B6 -141.13(11) . . . . ?
C12 C13 B1 B7 -101.23(11) . . . . ?
C12 C13 B4 B3 38.52(9) . . . . ?
C12 C13 B4 B5 140.84(10) . . . . ?
C12 C13 B4 B9 100.84(11) . . . . ?
C12 C13 B5 B4 -37.44(10) . . . . ?
C12 C13 B5 B6 106.09(12) . . . . ?
C12 C13 B5 B9 3.18(14) . . . . ?
C12 C13 B5 B10 65.98(14) . . . . ?
C12 C13 B6 B1 37.27(11) . . . . ?
C12 C13 B6 B5 -105.44(12) . . . . ?
C12 C13 B6 B7 -2.59(15) . . . . ?
C12 C13 B6 B10 -65.07(14) . . . . ?
C12 B1 B2 B3 -35.02(10) . . . . ?
C12 B1 B2 B7 -136.41(11) . . . . ?
C12 B1 B2 B8 -99.06(11) . . . . ?
C12 B1 B6 C13 -33.81(10) . . . . ?
C12 B1 B6 B5 -0.95(14) . . . . ?
C12 B1 B6 B7 100.13(12) . . . . ?
C12 B1 B6 B10 62.45(14) . . . . ?
C12 B1 B7 B2 38.12(10) . . . . ?
C12 B1 B7 B6 -99.58(12) . . . . ?
C12 B1 B7 B8 0.95(15) . . . . ?
C12 B1 B7 B10 -62.22(14) . . . . ?
C12 B2 B3 B4 -35.22(10) . . . . ?
C12 B2 B3 B8 -136.16(11) . . . . ?
C12 B2 B3 B9 -98.98(11) . . . . ?
C12 B2 B7 B1 -38.35(10) . . . . ?
C12 B2 B7 B6 -0.44(15) . . . . ?
C12 B2 B7 B8 99.88(11) . . . . ?
C12 B2 B7 B10 62.45(13) . . . . ?
C12 B2 B8 B3 38.36(10) . . . . ?
C12 B2 B8 B7 -100.07(12) . . . . ?
C12 B2 B8 B9 1.29(15) . . . . ?
C12 B2 B8 B10 -62.42(13) . . . . ?
C12 B3 B4 C13 -38.27(9) . . . . ?
C12 B3 B4 B5 -99.30(11) . . . . ?
C12 B3 B4 B9 -136.15(11) . . . . ?
C12 B3 B8 B2 -38.36(10) . . . . ?
C12 B3 B8 B7 -1.23(14) . . . . ?
C12 B3 B8 B9 100.02(11) . . . . ?
C12 B3 B8 B10 62.31(13) . . . . ?
C12 B3 B9 B4 38.51(10) . . . . ?
C12 B3 B9 B5 1.14(14) . . . . ?
C12 B3 B9 B8 -99.70(11) . . . . ?
C12 B3 B9 B10 -62.28(13) . . . . ?
C12 B4 B5 C13 34.17(9) . . . . ?
C12 B4 B5 B6 2.20(14) . . . . ?
C12 B4 B5 B9 -99.25(11) . . . . ?
C12 B4 B5 B10 -61.00(14) . . . . ?
C12 B4 B9 B3 -38.17(10) . . . . ?
C12 B4 B9 B5 100.21(12) . . . . ?
C12 B4 B9 B8 -0.78(14) . . . . ?
C12 B4 B9 B10 62.41(13) . . . . ?
C13 C12 B1 B2 135.19(11) . . . . ?
C13 C12 B1 B6 33.68(10) . . . . ?
C13 C12 B1 B7 96.38(12) . . . . ?
C13 C12 B2 B1 -39.72(10) . . . . ?
C13 C12 B2 B3 100.82(11) . . . . ?
C13 C12 B2 B7 -1.09(14) . . . . ?
C13 C12 B2 B8 61.81(13) . . . . ?
C13 C12 B3 B2 -100.78(11) . . . . ?
C13 C12 B3 B4 39.66(10) . . . . ?
C13 C12 B3 B8 -61.95(13) . . . . ?
C13 C12 B3 B9 0.76(13) . . . . ?
C13 C12 B4 B3 -135.17(10) . . . . ?
C13 C12 B4 B5 -34.24(9) . . . . ?
C13 C12 B4 B9 -96.36(11) . . . . ?
C13 B1 B2 C12 38.22(9) . . . . ?
C13 B1 B2 B3 3.20(14) . . . . ?
C13 B1 B2 B7 -98.20(11) . . . . ?
C13 B1 B2 B8 -60.84(13) . . . . ?
C13 B1 B6 B5 32.87(10) . . . . ?
C13 B1 B6 B7 133.94(12) . . . . ?
C13 B1 B6 B10 96.26(12) . . . . ?
C13 B1 B7 B2 98.73(11) . . . . ?
C13 B1 B7 B6 -38.98(11) . . . . ?
C13 B1 B7 B8 61.55(14) . . . . ?
C13 B1 B7 B10 -1.62(15) . . . . ?
C13 B4 B5 B6 -31.97(10) . . . . ?
C13 B4 B5 B9 -133.42(11) . . . . ?
C13 B4 B5 B10 -95.17(12) . . . . ?
C13 B4 B9 B3 -98.76(11) . . . . ?
C13 B4 B9 B5 39.62(10) . . . . ?
C13 B4 B9 B8 -61.38(13) . . . . ?
C13 B4 B9 B10 1.82(14) . . . . ?
C13 B5 B6 B1 -32.72(10) . . . . ?
C13 B5 B6 B7 -95.78(12) . . . . ?
C13 B5 B6 B10 -133.63(12) . . . . ?
C13 B5 B9 B3 -2.52(14) . . . . ?
C13 B5 B9 B4 -39.50(9) . . . . ?
C13 B5 B9 B8 61.12(13) . . . . ?
C13 B5 B9 B10 98.21(12) . . . . ?
C13 B5 B10 B6 39.31(11) . . . . ?
C13 B5 B10 B7 1.62(15) . . . . ?
C13 B5 B10 B8 -61.70(14) . . . . ?
C13 B5 B10 B9 -98.67(11) . . . . ?
C13 B6 B7 B1 39.15(10) . . . . ?
C13 B6 B7 B2 1.75(15) . . . . ?
C13 B6 B7 B8 -61.41(14) . . . . ?
C13 B6 B7 B10 -98.85(12) . . . . ?
C13 B6 B10 B5 -39.65(10) . . . . ?
C13 B6 B10 B7 98.20(12) . . . . ?
C13 B6 B10 B8 60.59(14) . . . . ?
C13 B6 B10 B9 -2.54(15) . . . . ?
B1 C12 C13 B4 -146.01(10) . . . . ?
B1 C12 C13 B5 -107.98(12) . . . . ?
B1 C12 C13 B6 -38.06(11) . . . . ?
B1 C12 B2 B3 140.54(11) . . . . ?
B1 C12 B2 B7 38.63(10) . . . . ?
B1 C12 B2 B8 101.53(12) . . . . ?
B1 C12 B3 B2 -36.93(11) . . . . ?
B1 C12 B3 B4 103.51(12) . . . . ?
B1 C12 B3 B8 1.90(14) . . . . ?
B1 C12 B3 B9 64.61(13) . . . . ?
B1 C12 B4 C13 31.33(10) . . . . ?
B1 C12 B4 B3 -103.84(12) . . . . ?
B1 C12 B4 B5 -2.91(14) . . . . ?
B1 C12 B4 B9 -65.03(13) . . . . ?
B1 C13 B4 C12 -32.93(10) . . . . ?
B1 C13 B4 B3 5.59(14) . . . . ?
B1 C13 B4 B5 107.91(12) . . . . ?
B1 C13 B4 B9 67.91(13) . . . . ?
B1 C13 B5 B4 -106.32(13) . . . . ?
B1 C13 B5 B6 37.21(12) . . . . ?
B1 C13 B5 B9 -65.71(14) . . . . ?
B1 C13 B5 B10 -2.90(16) . . . . ?
B1 C13 B6 B5 -142.72(11) . . . . ?
B1 C13 B6 B7 -39.86(11) . . . . ?
B1 C13 B6 B10 -102.35(12) . . . . ?
B1 B2 B3 C12 35.18(10) . . . . ?
B1 B2 B3 B4 -0.05(15) . . . . ?
B1 B2 B3 B8 -100.98(12) . . . . ?
B1 B2 B3 B9 -63.80(13) . . . . ?
B1 B2 B7 B6 37.91(11) . . . . ?
B1 B2 B7 B8 138.22(11) . . . . ?
B1 B2 B7 B10 100.80(12) . . . . ?
B1 B2 B8 B3 101.00(12) . . . . ?
B1 B2 B8 B7 -37.42(10) . . . . ?
B1 B2 B8 B9 63.94(14) . . . . ?
B1 B2 B8 B10 0.23(14) . . . . ?
B1 B6 B7 B2 -37.40(11) . . . . ?
B1 B6 B7 B8 -100.56(12) . . . . ?
B1 B6 B7 B10 -137.99(12) . . . . ?
B1 B6 B10 B5 -100.46(12) . . . . ?
B1 B6 B10 B7 37.39(11) . . . . ?
B1 B6 B10 B8 -0.22(15) . . . . ?
B1 B6 B10 B9 -63.35(14) . . . . ?
B1 B7 B8 B2 36.92(11) . . . . ?
B1 B7 B8 B3 0.17(15) . . . . ?
B1 B7 B8 B9 -63.18(14) . . . . ?
B1 B7 B8 B10 -101.06(12) . . . . ?
B1 B7 B10 B5 0.00(15) . . . . ?
B1 B7 B10 B6 -37.76(11) . . . . ?
B1 B7 B10 B8 100.13(12) . . . . ?
B1 B7 B10 B9 62.60(14) . . . . ?
B2 C12 C13 B1 40.45(10) . . . . ?
B2 C12 C13 B4 -105.56(11) . . . . ?
B2 C12 C13 B5 -67.53(13) . . . . ?
B2 C12 C13 B6 2.39(14) . . . . ?
B2 C12 B1 C13 -135.19(11) . . . . ?
B2 C12 B1 B6 -101.51(11) . . . . ?
B2 C12 B1 B7 -38.82(11) . . . . ?
B2 C12 B3 B4 140.44(11) . . . . ?
B2 C12 B3 B8 38.83(10) . . . . ?
B2 C12 B3 B9 101.54(12) . . . . ?
B2 C12 B4 C13 98.03(11) . . . . ?
B2 C12 B4 B3 -37.14(11) . . . . ?
B2 C12 B4 B5 63.79(13) . . . . ?
B2 C12 B4 B9 1.67(14) . . . . ?
B2 B1 B6 C13 -95.91(11) . . . . ?
B2 B1 B6 B5 -63.04(13) . . . . ?
B2 B1 B6 B7 38.04(11) . . . . ?
B2 B1 B6 B10 0.36(15) . . . . ?
B2 B1 B7 B6 -137.71(12) . . . . ?
B2 B1 B7 B8 -37.18(11) . . . . ?
B2 B1 B7 B10 -100.34(12) . . . . ?
B2 B3 B4 C12 35.14(10) . . . . ?
B2 B3 B4 C13 -3.13(14) . . . . ?
B2 B3 B4 B5 -64.17(14) . . . . ?
B2 B3 B4 B9 -101.01(12) . . . . ?
B2 B3 B8 B7 37.13(11) . . . . ?
B2 B3 B8 B9 138.38(12) . . . . ?
B2 B3 B8 B10 100.67(12) . . . . ?
B2 B3 B9 B4 100.87(12) . . . . ?
B2 B3 B9 B5 63.49(13) . . . . ?
B2 B3 B9 B8 -37.35(10) . . . . ?
B2 B3 B9 B10 0.08(14) . . . . ?
B2 B7 B8 B3 -36.75(10) . . . . ?
B2 B7 B8 B9 -100.11(12) . . . . ?
B2 B7 B8 B10 -137.98(11) . . . . ?
B2 B7 B10 B5 -62.68(14) . . . . ?
B2 B7 B10 B6 -100.43(12) . . . . ?
B2 B7 B10 B8 37.45(10) . . . . ?
B2 B7 B10 B9 -0.07(14) . . . . ?
B2 B8 B9 B3 36.75(11) . . . . ?
B2 B8 B9 B4 -0.31(15) . . . . ?
B2 B8 B9 B5 -64.10(14) . . . . ?
B2 B8 B9 B10 -101.27(12) . . . . ?
B2 B8 B10 B5 63.50(14) . . . . ?
B2 B8 B10 B6 0.00(15) . . . . ?
B2 B8 B10 B7 -37.63(10) . . . . ?
B2 B8 B10 B9 100.22(11) . . . . ?
B3 C12 C13 B1 105.43(11) . . . . ?
B3 C12 C13 B4 -40.58(10) . . . . ?
B3 C12 C13 B5 -2.55(14) . . . . ?
B3 C12 C13 B6 67.37(13) . . . . ?
B3 C12 B1 C13 -98.18(11) . . . . ?
B3 C12 B1 B2 37.01(11) . . . . ?
B3 C12 B1 B6 -64.49(14) . . . . ?
B3 C12 B1 B7 -1.80(15) . . . . ?
B3 C12 B2 B1 -140.54(11) . . . . ?
B3 C12 B2 B7 -101.91(12) . . . . ?
B3 C12 B2 B8 -39.01(10) . . . . ?
B3 C12 B4 C13 135.17(10) . . . . ?
B3 C12 B4 B5 100.93(11) . . . . ?
B3 C12 B4 B9 38.81(10) . . . . ?
B3 B2 B7 B1 -100.68(12) . . . . ?
B3 B2 B7 B6 -62.77(14) . . . . ?
B3 B2 B7 B8 37.54(10) . . . . ?
B3 B2 B7 B10 0.12(14) . . . . ?
B3 B2 B8 B7 -138.42(11) . . . . ?
B3 B2 B8 B9 -37.07(11) . . . . ?
B3 B2 B8 B10 -100.78(12) . . . . ?
B3 B4 B5 C13 96.15(11) . . . . ?
B3 B4 B5 B6 64.17(13) . . . . ?
B3 B4 B5 B9 -37.27(10) . . . . ?
B3 B4 B5 B10 0.98(15) . . . . ?
B3 B4 B9 B5 138.38(12) . . . . ?
B3 B4 B9 B8 37.38(10) . . . . ?
B3 B4 B9 B10 100.58(12) . . . . ?
B3 B8 B9 B4 -37.06(10) . . . . ?
B3 B8 B9 B5 -100.85(11) . . . . ?
B3 B8 B9 B10 -138.02(11) . . . . ?
B3 B8 B10 B5 0.82(15) . . . . ?
B3 B8 B10 B6 -62.67(14) . . . . ?
B3 B8 B10 B7 -100.30(11) . . . . ?
B3 B8 B10 B9 37.55(10) . . . . ?
B3 B9 B10 B5 100.83(11) . . . . ?
B3 B9 B10 B6 63.32(14) . . . . ?
B3 B9 B10 B7 0.00(14) . . . . ?
B3 B9 B10 B8 -37.59(10) . . . . ?
B4 C12 C13 B1 146.01(10) . . . . ?
B4 C12 C13 B5 38.03(11) . . . . ?
B4 C12 C13 B6 107.95(12) . . . . ?
B4 C12 B1 C13 -31.26(10) . . . . ?
B4 C12 B1 B2 103.93(11) . . . . ?
B4 C12 B1 B6 2.42(14) . . . . ?
B4 C12 B1 B7 65.11(14) . . . . ?
B4 C12 B2 B1 -103.39(12) . . . . ?
B4 C12 B2 B3 37.15(11) . . . . ?
B4 C12 B2 B7 -64.76(14) . . . . ?
B4 C12 B2 B8 -1.86(15) . . . . ?
B4 C12 B3 B2 -140.44(11) . . . . ?
B4 C12 B3 B8 -101.61(11) . . . . ?
B4 C12 B3 B9 -38.90(10) . . . . ?
B4 C13 B1 C12 32.96(10) . . . . ?
B4 C13 B1 B2 -5.62(14) . . . . ?
B4 C13 B1 B6 -108.17(12) . . . . ?
B4 C13 B1 B7 -68.27(14) . . . . ?
B4 C13 B5 B6 143.53(11) . . . . ?
B4 C13 B5 B9 40.62(10) . . . . ?
B4 C13 B5 B10 103.42(12) . . . . ?
B4 C13 B6 B1 106.43(13) . . . . ?
B4 C13 B6 B5 -36.28(11) . . . . ?
B4 C13 B6 B7 66.57(15) . . . . ?
B4 C13 B6 B10 4.08(16) . . . . ?
B4 B3 B8 B2 -100.89(12) . . . . ?
B4 B3 B8 B7 -63.76(13) . . . . ?
B4 B3 B8 B9 37.49(10) . . . . ?
B4 B3 B8 B10 -0.22(14) . . . . ?
B4 B3 B9 B5 -37.38(10) . . . . ?
B4 B3 B9 B8 -138.22(11) . . . . ?
B4 B3 B9 B10 -100.79(11) . . . . ?
B4 B5 B6 C13 31.95(10) . . . . ?
B4 B5 B6 B1 -0.77(14) . . . . ?
B4 B5 B6 B7 -63.83(13) . . . . ?
B4 B5 B6 B10 -101.69(12) . . . . ?
B4 B5 B9 B3 36.98(10) . . . . ?
B4 B5 B9 B8 100.62(11) . . . . ?
B4 B5 B9 B10 137.71(11) . . . . ?
B4 B5 B10 B6 99.89(12) . . . . ?
B4 B5 B10 B7 62.20(15) . . . . ?
B4 B5 B10 B8 -1.11(15) . . . . ?
B4 B5 B10 B9 -38.08(11) . . . . ?
B4 B9 B10 B5 37.97(10) . . . . ?
B4 B9 B10 B6 0.45(15) . . . . ?
B4 B9 B10 B7 -62.86(13) . . . . ?
B4 B9 B10 B8 -100.46(11) . . . . ?
B5 C13 B1 C12 104.13(12) . . . . ?
B5 C13 B1 B2 65.55(14) . . . . ?
B5 C13 B1 B6 -37.00(12) . . . . ?
B5 C13 B1 B7 2.90(16) . . . . ?
B5 C13 B4 C12 -140.84(10) . . . . ?
B5 C13 B4 B3 -102.32(11) . . . . ?
B5 C13 B4 B9 -40.00(10) . . . . ?
B5 C13 B6 B1 142.72(11) . . . . ?
B5 C13 B6 B7 102.85(12) . . . . ?
B5 C13 B6 B10 40.37(11) . . . . ?
B5 B4 B9 B3 -138.38(12) . . . . ?
B5 B4 B9 B8 -101.00(12) . . . . ?
B5 B4 B9 B10 -37.80(11) . . . . ?
B5 B6 B7 B1 100.28(12) . . . . ?
B5 B6 B7 B2 62.88(14) . . . . ?
B5 B6 B7 B8 -0.28(14) . . . . ?
B5 B6 B7 B10 -37.72(10) . . . . ?
B5 B6 B10 B7 137.85(11) . . . . ?
B5 B6 B10 B8 100.24(12) . . . . ?
B5 B6 B10 B9 37.11(10) . . . . ?
B5 B9 B10 B6 -37.51(11) . . . . ?
B5 B9 B10 B7 -100.83(12) . . . . ?
B5 B9 B10 B8 -138.42(11) . . . . ?
B6 C13 B1 C12 141.13(11) . . . . ?
B6 C13 B1 B2 102.54(11) . . . . ?
B6 C13 B1 B7 39.90(11) . . . . ?
B6 C13 B4 C12 -104.61(13) . . . . ?
B6 C13 B4 B3 -66.09(14) . . . . ?
B6 C13 B4 B5 36.23(12) . . . . ?
B6 C13 B4 B9 -3.77(15) . . . . ?
B6 C13 B5 B4 -143.53(11) . . . . ?
B6 C13 B5 B9 -102.91(12) . . . . ?
B6 C13 B5 B10 -40.11(11) . . . . ?
B6 B1 B2 C12 98.70(12) . . . . ?
B6 B1 B2 B3 63.68(14) . . . . ?
B6 B1 B2 B7 -37.71(11) . . . . ?
B6 B1 B2 B8 -0.36(14) . . . . ?
B6 B1 B7 B2 137.71(12) . . . . ?
B6 B1 B7 B8 100.53(12) . . . . ?
B6 B1 B7 B10 37.37(11) . . . . ?
B6 B5 B9 B3 -63.21(13) . . . . ?
B6 B5 B9 B4 -100.19(11) . . . . ?
B6 B5 B9 B8 0.43(14) . . . . ?
B6 B5 B9 B10 37.52(10) . . . . ?
B6 B5 B10 B7 -37.69(11) . . . . ?
B6 B5 B10 B8 -101.01(12) . . . . ?
B6 B5 B10 B9 -137.98(11) . . . . ?
B6 B7 B8 B2 100.66(11) . . . . ?
B6 B7 B8 B3 63.90(13) . . . . ?
B6 B7 B8 B9 0.55(14) . . . . ?
B6 B7 B8 B10 -37.32(10) . . . . ?
B6 B7 B10 B5 37.75(11) . . . . ?
B6 B7 B10 B8 137.88(11) . . . . ?
B6 B7 B10 B9 100.36(11) . . . . ?
B7 B1 B2 C12 136.41(11) . . . . ?
B7 B1 B2 B3 101.40(12) . . . . ?
B7 B1 B2 B8 37.35(10) . . . . ?
B7 B1 B6 C13 -133.94(12) . . . . ?
B7 B1 B6 B5 -101.07(12) . . . . ?
B7 B1 B6 B10 -37.68(11) . . . . ?
B7 B2 B3 C12 98.86(12) . . . . ?
B7 B2 B3 B4 63.64(14) . . . . ?
B7 B2 B3 B8 -37.29(10) . . . . ?
B7 B2 B3 B9 -0.12(14) . . . . ?
B7 B2 B8 B3 138.42(11) . . . . ?
B7 B2 B8 B9 101.35(12) . . . . ?
B7 B2 B8 B10 37.64(10) . . . . ?
B7 B6 B10 B5 -137.85(11) . . . . ?
B7 B6 B10 B8 -37.61(10) . . . . ?
B7 B6 B10 B9 -100.74(12) . . . . ?
B7 B8 B9 B3 100.23(11) . . . . ?
B7 B8 B9 B4 63.18(14) . . . . ?
B7 B8 B9 B5 -0.61(14) . . . . ?
B7 B8 B9 B10 -37.78(10) . . . . ?
B7 B8 B10 B5 101.13(12) . . . . ?
B7 B8 B10 B6 37.63(11) . . . . ?
B7 B8 B10 B9 137.85(11) . . . . ?
B8 B2 B3 C12 136.16(11) . . . . ?
B8 B2 B3 B4 100.93(12) . . . . ?
B8 B2 B3 B9 37.18(10) . . . . ?
B8 B2 B7 B1 -138.22(11) . . . . ?
B8 B2 B7 B6 -100.31(12) . . . . ?
B8 B2 B7 B10 -37.43(10) . . . . ?
B8 B3 B4 C12 98.84(11) . . . . ?
B8 B3 B4 C13 60.57(13) . . . . ?
B8 B3 B4 B5 -0.46(14) . . . . ?
B8 B3 B4 B9 -37.30(10) . . . . ?
B8 B3 B9 B4 138.22(11) . . . . ?
B8 B3 B9 B5 100.84(12) . . . . ?
B8 B3 B9 B10 37.42(10) . . . . ?
B8 B7 B10 B5 -100.13(12) . . . . ?
B8 B7 B10 B6 -137.88(11) . . . . ?
B8 B7 B10 B9 -37.52(10) . . . . ?
B8 B9 B10 B5 138.42(11) . . . . ?
B8 B9 B10 B6 100.91(12) . . . . ?
B8 B9 B10 B7 37.59(10) . . . . ?
B9 B3 B4 C12 136.15(11) . . . . ?
B9 B3 B4 C13 97.88(11) . . . . ?
B9 B3 B4 B5 36.84(11) . . . . ?
B9 B3 B8 B2 -138.38(12) . . . . ?
B9 B3 B8 B7 -101.25(12) . . . . ?
B9 B3 B8 B10 -37.71(10) . . . . ?
B9 B4 B5 C13 133.42(11) . . . . ?
B9 B4 B5 B6 101.45(11) . . . . ?
B9 B4 B5 B10 38.25(11) . . . . ?
B9 B5 B6 C13 95.69(11) . . . . ?
B9 B5 B6 B1 62.97(13) . . . . ?
B9 B5 B6 B7 -0.09(14) . . . . ?
B9 B5 B6 B10 -37.94(10) . . . . ?
B9 B5 B10 B6 137.98(11) . . . . ?
B9 B5 B10 B7 100.29(12) . . . . ?
B9 B5 B10 B8 36.97(11) . . . . ?
B9 B8 B10 B5 -36.72(11) . . . . ?
B9 B8 B10 B6 -100.22(12) . . . . ?
B9 B8 B10 B7 -137.85(11) . . . . ?
B10 B5 B6 C13 133.63(12) . . . . ?
B10 B5 B6 B1 100.91(12) . . . . ?
B10 B5 B6 B7 37.85(10) . . . . ?
B10 B5 B9 B3 -100.73(12) . . . . ?
B10 B5 B9 B4 -137.71(11) . . . . ?
B10 B5 B9 B8 -37.09(10) . . . . ?
B10 B6 B7 B1 137.99(12) . . . . ?
B10 B6 B7 B2 100.59(12) . . . . ?
B10 B6 B7 B8 37.43(10) . . . . ?
B10 B7 B8 B2 137.98(11) . . . . ?
B10 B7 B8 B3 101.23(11) . . . . ?
B10 B7 B8 B9 37.87(10) . . . . ?
B10 B8 B9 B3 138.02(11) . . . . ?
B10 B8 B9 B4 100.96(12) . . . . ?
B10 B8 B9 B5 37.17(10) . . . . ?

