# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2133420'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H77 B2 Na O6'
_chemical_formula_weight         842.74

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5628(10)
_cell_length_b                   13.3264(11)
_cell_length_c                   15.5838(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.231(2)
_cell_angle_gamma                90
_cell_volume                     2505.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    169
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67056
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4500
_reflns_number_gt                3654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+1.7230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4500
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.500000 0.500000 0.000000 0.0416(3) Uani 1 2 d S . P . .
B1 B 0.9586(2) 0.52780(19) 0.52438(19) 0.0451(6) Uani 1 1 d . . . . .
O1 O 0.60370(15) 0.40637(13) 0.12568(11) 0.0566(5) Uani 1 1 d . . . . .
O2 O 0.35562(14) 0.52272(14) 0.07117(11) 0.0539(5) Uani 1 1 d . . . . .
O3 O 0.41560(14) 0.34920(13) -0.06840(12) 0.0565(5) Uani 1 1 d . . . . .
C1 C 0.8303(2) 0.5470(2) 0.47275(18) 0.0563(7) Uani 1 1 d . . . . .
C2 C 0.7965(3) 0.6227(3) 0.4088(2) 0.0815(11) Uani 1 1 d . . . . .
H2A H 0.851277 0.659578 0.390664 0.098 Uiso 1 1 calc R U . . .
C3 C 0.6854(5) 0.6457(4) 0.3709(3) 0.119(2) Uani 1 1 d . . . . .
H3A H 0.664998 0.699245 0.329346 0.143 Uiso 1 1 calc R U . . .
C4 C 0.6065(4) 0.5915(6) 0.3936(4) 0.141(3) Uani 1 1 d . . . . .
H4A H 0.530618 0.607262 0.367407 0.169 Uiso 1 1 calc R U . . .
C5 C 0.6339(3) 0.5144(5) 0.4534(4) 0.119(2) Uani 1 1 d . . . . .
H5A H 0.577211 0.476426 0.467728 0.142 Uiso 1 1 calc R U . . .
C6 C 0.7449(2) 0.4911(3) 0.4934(2) 0.0796(10) Uani 1 1 d . . . . .
C7 C 0.7691(4) 0.4087(4) 0.5570(3) 0.1288(19) Uani 1 1 d . . . . .
H7A H 0.849616 0.400372 0.579995 0.193 Uiso 1 1 calc R U . . .
H7B H 0.737942 0.423469 0.606640 0.193 Uiso 1 1 calc R U . . .
H7C H 0.736204 0.346792 0.527227 0.193 Uiso 1 1 calc R U . . .
C8 C 0.9984(2) 0.56452(19) 0.62725(16) 0.0481(6) Uani 1 1 d . . . . .
C9 C 1.0095(2) 0.6652(2) 0.65053(19) 0.0565(7) Uani 1 1 d . . . . .
C10 C 1.0278(2) 0.6928(3) 0.7413(2) 0.0763(10) Uani 1 1 d . . . . .
H10A H 1.034622 0.761828 0.757044 0.092 Uiso 1 1 calc R U . . .
C11 C 1.0357(3) 0.6232(3) 0.8062(2) 0.0784(10) Uani 1 1 d . . . . .
H11A H 1.045142 0.643885 0.866245 0.094 Uiso 1 1 calc R U . . .
C12 C 1.0302(3) 0.5244(3) 0.7859(2) 0.0736(9) Uani 1 1 d . . . . .
H12A H 1.038500 0.475380 0.831481 0.088 Uiso 1 1 calc R U . . .
C13 C 1.0125(2) 0.4958(2) 0.69796(18) 0.0594(7) Uani 1 1 d . . . . .
H13A H 1.009587 0.426130 0.684522 0.071 Uiso 1 1 calc R U . . .
C14 C 1.0019(4) 0.7438(2) 0.5813(3) 0.0900(11) Uani 1 1 d . . . . .
H14A H 1.011565 0.810073 0.609626 0.135 Uiso 1 1 calc R U . . .
H14B H 1.059953 0.732757 0.551453 0.135 Uiso 1 1 calc R U . . .
H14C H 0.929011 0.740239 0.537206 0.135 Uiso 1 1 calc R U . . .
C15 C 0.6655(2) 0.4442(2) 0.21145(18) 0.0624(7) Uani 1 1 d . . . . .
H15A H 0.627020 0.502548 0.228419 0.075 Uiso 1 1 calc R U . . .
H15B H 0.740339 0.465558 0.209823 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6736(3) 0.3617(3) 0.2764(2) 0.0743(9) Uani 1 1 d . . . . .
H16A H 0.614338 0.367025 0.306723 0.089 Uiso 1 1 calc R U . . .
H16B H 0.746483 0.362559 0.322009 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6603(3) 0.2686(3) 0.2214(2) 0.0816(10) Uani 1 1 d . . . . .
H17A H 0.732520 0.234564 0.230053 0.098 Uiso 1 1 calc R U . . .
H17B H 0.608271 0.221686 0.238027 0.098 Uiso 1 1 calc R U . . .
C18 C 0.6156(4) 0.3018(3) 0.1275(2) 0.1002(14) Uani 1 1 d . . . . .
H18A H 0.666682 0.281615 0.092410 0.120 Uiso 1 1 calc R U . . .
H18B H 0.542789 0.269702 0.100630 0.120 Uiso 1 1 calc R U . . .
C19 C 0.3521(2) 0.4741(3) 0.1515(2) 0.0700(8) Uani 1 1 d . . . . .
H19A H 0.397874 0.511147 0.203920 0.084 Uiso 1 1 calc R U . . .
H19B H 0.381312 0.404900 0.153160 0.084 Uiso 1 1 calc R U . . .
C20 C 0.2356(3) 0.4720(4) 0.1533(3) 0.1149(17) Uani 1 1 d . . . . .
H20A H 0.214452 0.403345 0.166609 0.138 Uiso 1 1 calc R U . . .
H20B H 0.224379 0.518058 0.199848 0.138 Uiso 1 1 calc R U . . .
C21 C 0.1685(2) 0.5038(3) 0.0650(2) 0.0746(9) Uani 1 1 d . . . . .
H21A H 0.104784 0.545212 0.069222 0.089 Uiso 1 1 calc R U . . .
H21B H 0.140844 0.445363 0.025847 0.089 Uiso 1 1 calc R U . . .
C22 C 0.2495(2) 0.5644(2) 0.0313(2) 0.0674(8) Uani 1 1 d . . . . .
H22A H 0.231318 0.560207 -0.034646 0.081 Uiso 1 1 calc R U . . .
H22B H 0.247513 0.635692 0.048553 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4656(2) 0.2839(2) -0.11802(18) 0.0571(7) Uani 1 1 d . . . . .
H23A H 0.541917 0.266267 -0.082828 0.069 Uiso 1 1 calc R U . . .
H23B H 0.468979 0.316230 -0.174386 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3947(3) 0.1926(2) -0.1371(2) 0.0743(9) Uani 1 1 d . . . . .
H24A H 0.393908 0.163387 -0.195719 0.089 Uiso 1 1 calc R U . . .
H24B H 0.421373 0.141240 -0.090121 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2830(3) 0.2294(3) -0.1378(3) 0.0828(10) Uani 1 1 d . . . . .
H25A H 0.240037 0.249498 -0.198834 0.099 Uiso 1 1 calc R U . . .
H25B H 0.241202 0.177053 -0.115803 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3052(2) 0.3168(2) -0.0770(2) 0.0661(8) Uani 1 1 d . . . . .
H26A H 0.252188 0.371560 -0.101828 0.079 Uiso 1 1 calc R U . . .
H26B H 0.296722 0.297819 -0.017873 0.079 Uiso 1 1 calc R U . . .
H1 H 1.051853 0.512702 0.541163 0.022 Uiso 0.5 1 d . . 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
Na1 O1 2.3798(17) 3_665 ?
Na1 O1 2.3799(17) . ?
Na1 O3 2.3806(17) . ?
Na1 O3 2.3807(17) 3_665 ?
Na1 O2 2.3950(16) . ?
Na1 O2 2.3950(16) 3_665 ?
B1 C1 1.608(4) . ?
B1 C8 1.616(4) . ?
B1 B1 1.628(5) 3_766 ?
B1 H1 1.1448 . ?
O1 C18 1.402(4) . ?
O1 C15 1.436(3) . ?
O2 C22 1.417(3) . ?
O2 C19 1.421(3) . ?
O3 C23 1.422(3) . ?
O3 C26 1.423(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.414(4) . ?
C2 C3 1.390(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.350(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.453(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(4) . ?
C8 C13 1.406(4) . ?
C9 C10 1.416(4) . ?
C9 C14 1.487(4) . ?
C10 C11 1.356(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.351(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.478(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.490(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.480(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.472(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.461(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.488(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.484(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.478(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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 Na1 O1 180.0 3_665 . ?
O1 Na1 O3 90.07(6) 3_665 . ?
O1 Na1 O3 89.93(6) . . ?
O1 Na1 O3 89.93(6) 3_665 3_665 ?
O1 Na1 O3 90.07(6) . 3_665 ?
O3 Na1 O3 180.0 . 3_665 ?
O1 Na1 O2 90.21(6) 3_665 . ?
O1 Na1 O2 89.79(6) . . ?
O3 Na1 O2 90.80(6) . . ?
O3 Na1 O2 89.20(6) 3_665 . ?
O1 Na1 O2 89.80(6) 3_665 3_665 ?
O1 Na1 O2 90.21(6) . 3_665 ?
O3 Na1 O2 89.20(6) . 3_665 ?
O3 Na1 O2 90.80(6) 3_665 3_665 ?
O2 Na1 O2 180.0 . 3_665 ?
C1 B1 C8 116.0(2) . . ?
C1 B1 B1 121.4(3) . 3_766 ?
C8 B1 B1 122.6(3) . 3_766 ?
C1 B1 H1 164.0 . . ?
C8 B1 H1 79.2 . . ?
B1 B1 H1 43.9 3_766 . ?
C18 O1 C15 107.6(2) . . ?
C18 O1 Na1 124.68(18) . . ?
C15 O1 Na1 127.68(16) . . ?
C22 O2 C19 107.92(19) . . ?
C22 O2 Na1 126.00(15) . . ?
C19 O2 Na1 124.36(16) . . ?
C23 O3 C26 109.30(19) . . ?
C23 O3 Na1 123.44(14) . . ?
C26 O3 Na1 126.77(15) . . ?
C2 C1 C6 116.3(3) . . ?
C2 C1 B1 122.2(3) . . ?
C6 C1 B1 121.4(3) . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C7 117.7(4) . . ?
C1 C6 C7 121.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 116.4(2) . . ?
C9 C8 B1 122.2(2) . . ?
C13 C8 B1 121.1(2) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 C14 120.7(3) . . ?
C10 C9 C14 120.1(3) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C8 123.3(3) . . ?
C12 C13 H13A 118.4 . . ?
C8 C13 H13A 118.4 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 107.0(2) . . ?
O1 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O1 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 104.5(2) . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C16 105.7(3) . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
O1 C18 C17 109.0(3) . . ?
O1 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O1 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O2 C19 C20 107.6(2) . . ?
O2 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O2 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 C19 106.9(3) . . ?
C21 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 C22 102.5(3) . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
O2 C22 C21 106.4(2) . . ?
O2 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
O2 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.6 . . ?
O3 C23 C24 106.2(2) . . ?
O3 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
O3 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 C23 104.1(3) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 109.0 . . ?
C26 C25 C24 104.3(2) . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
O3 C26 C25 107.7(2) . . ?
O3 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
O3 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2133421'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H65 B2 Cu N2'
_chemical_formula_weight         839.25

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.3120(12)
_cell_length_b                   19.989(2)
_cell_length_c                   17.2387(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.574(3)
_cell_angle_gamma                90
_cell_volume                     4557.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    133
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25695
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4126
_reflns_number_gt                3287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+13.1594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4126
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.75069(2) 0.250000 0.02082(16) Uani 1 2 d S T P . .
B1 B 0.4574(3) 0.65108(18) 0.2855(2) 0.0310(8) Uani 1 1 d . . . . .
N1 N 0.46748(18) 0.89079(11) 0.30386(13) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.4961(2) 0.64383(15) 0.37743(18) 0.0320(7) Uani 1 1 d . . . . .
C2 C 0.5492(2) 0.58935(16) 0.41427(18) 0.0325(7) Uani 1 1 d . . . . .
C3 C 0.5865(3) 0.53147(17) 0.3696(2) 0.0434(9) Uani 1 1 d . . . . .
H3A H 0.571219 0.539648 0.313485 0.065 Uiso 1 1 calc R U . . .
H3B H 0.659772 0.526771 0.382799 0.065 Uiso 1 1 calc R U . . .
H3C H 0.552878 0.490298 0.383596 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5644(2) 0.58649(19) 0.49546(19) 0.0399(8) Uani 1 1 d . . . . .
H4A H 0.598109 0.548787 0.519865 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5322(3) 0.63662(19) 0.54146(19) 0.0428(9) Uani 1 1 d . . . . .
H5A H 0.543813 0.633547 0.596756 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4831(3) 0.69120(18) 0.50653(19) 0.0390(8) Uani 1 1 d . . . . .
H6A H 0.462173 0.726825 0.537448 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4643(3) 0.69381(16) 0.42602(19) 0.0371(8) Uani 1 1 d . . . . .
H7A H 0.428390 0.731113 0.402695 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3373(2) 0.64815(15) 0.25801(18) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.2691(3) 0.60891(17) 0.2952(2) 0.0371(8) Uani 1 1 d . . . . .
C10 C 0.3022(3) 0.56048(19) 0.3600(2) 0.0502(10) Uani 1 1 d . . . . .
H10A H 0.375979 0.562240 0.371831 0.075 Uiso 1 1 calc R U . . .
H10B H 0.270683 0.572595 0.406670 0.075 Uiso 1 1 calc R U . . .
H10C H 0.281683 0.515081 0.343617 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1659(3) 0.61299(19) 0.2707(2) 0.0427(9) Uani 1 1 d . . . . .
H11A H 0.120560 0.586438 0.296395 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1274(3) 0.6539(2) 0.2109(2) 0.0486(10) Uani 1 1 d . . . . .
H12A H 0.056495 0.656159 0.196368 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1918(3) 0.6918(2) 0.1720(2) 0.0461(9) Uani 1 1 d . . . . .
H13A H 0.166607 0.719979 0.129886 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2944(3) 0.68765(17) 0.19603(19) 0.0381(8) Uani 1 1 d . . . . .
H14A H 0.338707 0.713422 0.168491 0.046 Uiso 1 1 calc R U . . .
C15 C 0.500000 0.8482(2) 0.250000 0.0210(8) Uani 1 2 d S T P . .
C16 C 0.4794(2) 0.95698(14) 0.28349(17) 0.0310(7) Uani 1 1 d . . . . .
H16A H 0.461573 0.995150 0.311769 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4287(2) 0.87384(14) 0.37670(16) 0.0265(7) Uani 1 1 d . . . . .
C18 C 0.3276(2) 0.85514(15) 0.37488(17) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.2930(3) 0.84417(17) 0.44750(19) 0.0394(8) Uani 1 1 d . . . . .
H19A H 0.224685 0.831156 0.449518 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3558(3) 0.85185(18) 0.51601(19) 0.0426(9) Uani 1 1 d . . . . .
H20A H 0.330238 0.844168 0.564457 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4548(3) 0.87040(17) 0.51542(18) 0.0402(8) Uani 1 1 d . . . . .
H21A H 0.497049 0.875130 0.563403 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4945(2) 0.88245(16) 0.44510(17) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.2586(2) 0.84679(16) 0.29923(18) 0.0329(7) Uani 1 1 d . . . . .
H23A H 0.296633 0.819993 0.263249 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2315(3) 0.9134(2) 0.2587(2) 0.0573(11) Uani 1 1 d . . . . .
H24A H 0.187019 0.905285 0.210283 0.086 Uiso 1 1 calc R U . . .
H24B H 0.196779 0.942017 0.293291 0.086 Uiso 1 1 calc R U . . .
H24C H 0.293430 0.935621 0.246468 0.086 Uiso 1 1 calc R U . . .
C25 C 0.1621(3) 0.8086(2) 0.3088(2) 0.0559(11) Uani 1 1 d . . . . .
H25A H 0.120998 0.804982 0.258016 0.084 Uiso 1 1 calc R U . . .
H25B H 0.179175 0.763778 0.329065 0.084 Uiso 1 1 calc R U . . .
H25C H 0.123803 0.832574 0.345383 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6048(3) 0.90114(19) 0.44498(18) 0.0410(8) Uani 1 1 d . . . . .
H26A H 0.610906 0.926358 0.395642 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6683(3) 0.8382(2) 0.4429(3) 0.0625(12) Uani 1 1 d . . . . .
H27A H 0.739545 0.850519 0.442879 0.094 Uiso 1 1 calc R U . . .
H27B H 0.660521 0.810820 0.489034 0.094 Uiso 1 1 calc R U . . .
H27C H 0.645812 0.812651 0.395613 0.094 Uiso 1 1 calc R U . . .
C28 C 0.6450(3) 0.94629(19) 0.5128(2) 0.0505(9) Uani 1 1 d . . . . .
H28A H 0.716346 0.956464 0.509364 0.076 Uiso 1 1 calc R U . . .
H28B H 0.606000 0.987978 0.510429 0.076 Uiso 1 1 calc R U . . .
H28C H 0.638419 0.923454 0.562302 0.076 Uiso 1 1 calc R U . . .
H1A H 0.500000 0.604(2) 0.250000 0.022(10) Uiso 1 2 d S . 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
Cu1 C15 1.948(4) . ?
Cu1 B1 2.177(3) 2_655 ?
Cu1 B1 2.177(4) . ?
B1 C1 1.615(5) . ?
B1 C8 1.616(5) . ?
B1 B1 1.763(7) 2_655 ?
B1 H1A 1.29(3) . ?
N1 C15 1.367(3) . ?
N1 C16 1.383(4) . ?
N1 C17 1.451(3) . ?
C1 C7 1.400(4) . ?
C1 C2 1.409(4) . ?
C2 C4 1.392(4) . ?
C2 C3 1.505(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.377(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C14 1.397(5) . ?
C8 C9 1.408(4) . ?
C9 C11 1.393(5) . ?
C9 C10 1.506(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.368(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C16 C16 1.334(6) 2_655 ?
C16 H16A 0.9500 . ?
C17 C22 1.396(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.400(4) . ?
C18 C23 1.516(4) . ?
C19 C20 1.376(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.370(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.397(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.516(5) . ?
C23 C25 1.519(5) . ?
C23 C24 1.527(5) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.518(5) . ?
C26 C28 1.525(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C15 Cu1 B1 156.13(9) . 2_655 ?
C15 Cu1 B1 156.13(9) . . ?
B1 Cu1 B1 47.75(18) 2_655 . ?
C1 B1 C8 118.6(3) . . ?
C1 B1 B1 121.6(4) . 2_655 ?
C8 B1 B1 119.3(3) . 2_655 ?
C1 B1 Cu1 107.1(2) . . ?
C8 B1 Cu1 103.4(2) . . ?
B1 B1 Cu1 66.12(9) 2_655 . ?
C1 B1 H1A 106.9(6) . . ?
C8 B1 H1A 107.9(6) . . ?
B1 B1 H1A 47.1(12) 2_655 . ?
Cu1 B1 H1A 113.2(12) . . ?
C15 N1 C16 111.7(2) . . ?
C15 N1 C17 127.9(2) . . ?
C16 N1 C17 120.4(2) . . ?
C7 C1 C2 116.9(3) . . ?
C7 C1 B1 116.0(3) . . ?
C2 C1 B1 126.8(3) . . ?
C4 C2 C1 119.5(3) . . ?
C4 C2 C3 117.6(3) . . ?
C1 C2 C3 122.8(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 122.0(3) . . ?
C5 C4 H4A 119.0 . . ?
C2 C4 H4A 119.0 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C1 122.8(3) . . ?
C6 C7 H7A 118.6 . . ?
C1 C7 H7A 118.6 . . ?
C14 C8 C9 115.8(3) . . ?
C14 C8 B1 120.5(3) . . ?
C9 C8 B1 123.7(3) . . ?
C11 C9 C8 119.6(3) . . ?
C11 C9 C10 117.3(3) . . ?
C8 C9 C10 123.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 122.3(3) . . ?
C12 C11 H11A 118.9 . . ?
C9 C11 H11A 118.9 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
C13 C14 C8 124.4(3) . . ?
C13 C14 H14A 117.8 . . ?
C8 C14 H14A 117.8 . . ?
N1 C15 N1 102.8(3) 2_655 . ?
N1 C15 Cu1 128.58(16) 2_655 . ?
N1 C15 Cu1 128.58(16) . . ?
C16 C16 N1 106.87(15) 2_655 . ?
C16 C16 H16A 126.6 2_655 . ?
N1 C16 H16A 126.6 . . ?
C22 C17 C18 124.2(3) . . ?
C22 C17 N1 116.8(3) . . ?
C18 C17 N1 118.8(3) . . ?
C17 C18 C19 116.0(3) . . ?
C17 C18 C23 122.5(3) . . ?
C19 C18 C23 121.6(3) . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C17 C22 C21 116.7(3) . . ?
C17 C22 C26 122.9(3) . . ?
C21 C22 C26 120.4(3) . . ?
C18 C23 C25 113.5(3) . . ?
C18 C23 C24 112.7(3) . . ?
C25 C23 C24 109.2(3) . . ?
C18 C23 H23A 107.0 . . ?
C25 C23 H23A 107.0 . . ?
C24 C23 H23A 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 109.8(3) . . ?
C22 C26 C28 113.6(3) . . ?
C27 C26 C28 111.2(3) . . ?
C22 C26 H26A 107.4 . . ?
C27 C26 H26A 107.4 . . ?
C28 C26 H26A 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2133422'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H65 Ag B2 N2'
_chemical_formula_weight         883.58

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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.3073(13)
_cell_length_b                   20.5224(19)
_cell_length_c                   17.1012(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.418(3)
_cell_angle_gamma                90
_cell_volume                     4641.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    300
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34374
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4204
_reflns_number_gt                3818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+26.9631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4204
_refine_ls_number_parameters     274
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.24573(2) 0.750000 0.02068(13) Uani 1 2 d S T P . .
B1 B 0.5443(4) 0.3507(2) 0.7154(3) 0.0446(12) Uani 1 1 d . . . . .
N1 N 0.5325(2) 0.10136(13) 0.69576(16) 0.0228(6) Uani 1 1 d . . . . .
C2 C 0.5205(3) 0.03690(17) 0.7162(2) 0.0321(8) Uani 1 1 d . . . . .
H2A H 0.538132 -0.000275 0.687599 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5701(3) 0.12010(16) 0.62291(19) 0.0269(8) Uani 1 1 d . . . . .
C4 C 0.5038(3) 0.11251(18) 0.5541(2) 0.0328(8) Uani 1 1 d . . . . .
C5 C 0.5429(4) 0.1271(2) 0.4835(2) 0.0429(10) Uani 1 1 d . . . . .
H5A H 0.500688 0.122720 0.435133 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6404(4) 0.1476(2) 0.4826(2) 0.0471(11) Uani 1 1 d . . . . .
H6A H 0.665048 0.156876 0.433770 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7036(3) 0.1548(2) 0.5518(2) 0.0422(10) Uani 1 1 d . . . . .
H7A H 0.771154 0.169289 0.549840 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6699(3) 0.14133(17) 0.6244(2) 0.0311(8) Uani 1 1 d . . . . .
C9 C 0.3942(3) 0.0933(2) 0.5550(2) 0.0430(10) Uani 1 1 d . . . . .
H9A H 0.389498 0.066648 0.603339 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3530(4) 0.0520(2) 0.4844(3) 0.0517(11) Uani 1 1 d . . . . .
H10A H 0.281992 0.041257 0.488446 0.077 Uiso 1 1 calc R U . . .
H10B H 0.358048 0.076471 0.435795 0.077 Uiso 1 1 calc R U . . .
H10C H 0.392451 0.011739 0.483677 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3302(4) 0.1542(3) 0.5617(3) 0.0633(14) Uani 1 1 d . . . . .
H11A H 0.259199 0.141718 0.562253 0.095 Uiso 1 1 calc R U . . .
H11B H 0.353625 0.177295 0.610503 0.095 Uiso 1 1 calc R U . . .
H11C H 0.336590 0.182819 0.516610 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7393(3) 0.14929(19) 0.7007(2) 0.0359(9) Uani 1 1 d . . . . .
H12A H 0.698815 0.171225 0.739003 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7737(4) 0.0841(3) 0.7367(4) 0.0677(16) Uani 1 1 d . . . . .
H13A H 0.714592 0.056502 0.741609 0.102 Uiso 1 1 calc R U . . .
H13B H 0.818250 0.062436 0.702860 0.102 Uiso 1 1 calc R U . . .
H13C H 0.810495 0.091235 0.788943 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8307(4) 0.1922(3) 0.6930(3) 0.0598(14) Uani 1 1 d . . . . .
H14A H 0.871869 0.195188 0.744124 0.090 Uiso 1 1 calc R U . . .
H14B H 0.871071 0.173193 0.654276 0.090 Uiso 1 1 calc R U . . .
H14C H 0.808000 0.235824 0.675799 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5015(4) 0.35680(18) 0.6220(2) 0.0504(12) Uani 1 1 d D . . . .
C16 C 0.5332(4) 0.30669(19) 0.5754(2) 0.0512(12) Uani 1 1 d D . . . .
H16A H 0.566256 0.270013 0.600504 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5185(3) 0.3083(2) 0.4944(2) 0.0419(10) Uani 1 1 d D . . . .
H17A H 0.539478 0.272657 0.464615 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4734(3) 0.3616(2) 0.4570(2) 0.0469(11) Uani 1 1 d D . . . .
H18A H 0.463982 0.363738 0.401213 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4419(3) 0.4122(2) 0.5015(2) 0.0454(10) Uani 1 1 d D . . . .
H19A H 0.411823 0.449455 0.475385 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4526(3) 0.41054(19) 0.5831(2) 0.0365(9) Uani 1 1 d D . . . .
C21 C 0.4160(4) 0.4682(2) 0.6261(3) 0.0463(11) Uani 1 1 d . . . . .
H21A H 0.428125 0.460549 0.682957 0.070 Uiso 1 1 calc R U . . .
H21B H 0.452583 0.507335 0.612646 0.070 Uiso 1 1 calc R U . . .
H21C H 0.343414 0.474296 0.610825 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6647(3) 0.3543(2) 0.7478(3) 0.0426(10) Uani 1 1 d D U . . .
C23 C 0.7080(3) 0.3147(2) 0.8090(3) 0.0578(13) Uani 1 1 d D U . . .
H23A H 0.662902 0.290576 0.837160 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8098(4) 0.3073(3) 0.8324(3) 0.0628(14) Uani 1 1 d D . . . .
H24A H 0.834365 0.279384 0.874577 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8741(4) 0.3430(3) 0.7907(3) 0.0570(14) Uani 1 1 d D . . . .
H25A H 0.945031 0.338712 0.803803 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8383(3) 0.3845(2) 0.7311(3) 0.0514(13) Uani 1 1 d D . . . .
H26A H 0.884339 0.409286 0.704537 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7335(3) 0.3903(2) 0.7091(3) 0.0528(12) Uani 1 1 d D . . . .
C28 C 0.7026(5) 0.4373(3) 0.6449(4) 0.0705(16) Uani 1 1 d . . . . .
H28A H 0.762918 0.456788 0.626500 0.106 Uiso 1 1 calc R U . . .
H28B H 0.663481 0.414563 0.601202 0.106 Uiso 1 1 calc R U . . .
H28C H 0.660889 0.471661 0.664679 0.106 Uiso 1 1 calc R U . . .
C1 C 0.500000 0.1421(2) 0.750000 0.0207(9) Uani 1 2 d S T P . .
H1A H 0.500000 0.398(3) 0.750000 0.046(17) Uiso 1 2 d S . 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 2.127(5) . ?
Ag1 B1 2.328(5) 2_656 ?
Ag1 B1 2.328(5) . ?
B1 C22 1.637(7) . ?
B1 C15 1.641(7) . ?
B1 B1 1.761(10) 2_656 ?
B1 H1A 1.31(5) . ?
N1 C1 1.355(4) . ?
N1 C2 1.382(4) . ?
N1 C3 1.446(4) . ?
C2 C2 1.331(7) 2_656 ?
C2 H2A 0.9500 . ?
C3 C8 1.395(5) . ?
C3 C4 1.399(5) . ?
C4 C5 1.399(5) . ?
C4 C9 1.513(6) . ?
C5 C6 1.365(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(5) . ?
C7 H7A 0.9500 . ?
C8 C12 1.521(6) . ?
C9 C11 1.524(7) . ?
C9 C10 1.525(6) . ?
C9 H9A 1.0000 . ?
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 C14 1.519(6) . ?
C12 C13 1.523(6) . ?
C12 H12A 1.0000 . ?
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 C16 1.395(5) . ?
C15 C20 1.409(5) . ?
C16 C17 1.377(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.503(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.398(5) . ?
C22 C23 1.397(6) . ?
C23 C24 1.377(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.372(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.409(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.485(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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 B1 157.78(13) . 2_656 ?
C1 Ag1 B1 157.78(13) . . ?
B1 Ag1 B1 44.4(3) 2_656 . ?
C22 B1 C15 123.1(4) . . ?
C22 B1 B1 118.5(5) . 2_656 ?
C15 B1 B1 117.9(5) . 2_656 ?
C22 B1 Ag1 102.8(3) . . ?
C15 B1 Ag1 104.3(3) . . ?
B1 B1 Ag1 67.78(12) 2_656 . ?
C22 B1 H1A 106.8(8) . . ?
C15 B1 H1A 105.1(8) . . ?
B1 B1 H1A 47.6(19) 2_656 . ?
Ag1 B1 H1A 115.4(19) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C3 126.4(3) . . ?
C2 N1 C3 122.3(3) . . ?
C2 C2 N1 106.84(19) 2_656 . ?
C2 C2 H2A 126.6 2_656 . ?
N1 C2 H2A 126.6 . . ?
C8 C3 C4 124.0(3) . . ?
C8 C3 N1 119.2(3) . . ?
C4 C3 N1 116.7(3) . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C9 122.6(3) . . ?
C5 C4 C9 121.1(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C3 116.5(4) . . ?
C7 C8 C12 121.2(4) . . ?
C3 C8 C12 122.3(3) . . ?
C4 C9 C11 109.6(4) . . ?
C4 C9 C10 113.5(4) . . ?
C11 C9 C10 111.2(4) . . ?
C4 C9 H9A 107.4 . . ?
C11 C9 H9A 107.4 . . ?
C10 C9 H9A 107.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C8 113.8(4) . . ?
C14 C12 C13 109.7(4) . . ?
C8 C12 C13 112.3(4) . . ?
C14 C12 H12A 106.9 . . ?
C8 C12 H12A 106.9 . . ?
C13 C12 H12A 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.4(4) . . ?
C16 C15 B1 114.0(4) . . ?
C20 C15 B1 127.7(4) . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C18 C19 C20 122.1(4) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 C21 118.1(4) . . ?
C15 C20 C21 122.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 115.1(4) . . ?
C27 C22 B1 122.1(4) . . ?
C23 C22 B1 122.2(4) . . ?
C24 C23 C22 126.3(5) . . ?
C24 C23 H23A 116.9 . . ?
C22 C23 H23A 116.9 . . ?
C23 C24 C25 115.9(5) . . ?
C23 C24 H24A 122.1 . . ?
C25 C24 H24A 122.1 . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.7(5) . . ?
C22 C27 C28 123.4(5) . . ?
C26 C27 C28 115.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C1 N1 103.8(4) . 2_656 ?
N1 C1 Ag1 128.08(19) . . ?
N1 C1 Ag1 128.08(19) 2_656 . ?

_refine_diff_density_max         2.009
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2133423'
loop_
_audit_author_name
_audit_author_address
'Hoi Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H65 Au B2 N2'
_chemical_formula_weight         972.67

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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   21.161(4)
_cell_length_b                   17.679(4)
_cell_length_c                   25.912(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9694(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    177(2)
_cell_measurement_reflns_used    3358
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.072
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      177(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            242850
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8764
_reflns_number_gt                7346
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0118P)²+54.4070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8764
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.48931(2) 0.71474(2) 0.62844(2) 0.02534(6) Uani 1 1 d . . . . .
N1 N 0.35917(17) 0.7884(2) 0.61225(16) 0.0338(9) Uani 1 1 d . . . . .
N2 N 0.34724(17) 0.6779(2) 0.64437(15) 0.0318(9) Uani 1 1 d . . . . .
C1 C 0.6053(2) 0.8262(3) 0.64175(19) 0.0337(10) Uani 1 1 d . . . . .
C2 C 0.6641(2) 0.8576(3) 0.6568(2) 0.0382(11) Uani 1 1 d . . . . .
C3 C 0.7144(3) 0.8117(3) 0.6837(3) 0.0597(17) Uani 1 1 d . . . . .
H3A H 0.698895 0.760069 0.689307 0.090 Uiso 1 1 calc R U . . .
H3B H 0.752516 0.810142 0.662292 0.090 Uiso 1 1 calc R U . . .
H3C H 0.724389 0.834955 0.717065 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6777(3) 0.9328(3) 0.6456(2) 0.0437(12) Uani 1 1 d . . . . .
H4A H 0.717154 0.953263 0.656200 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6360(3) 0.9781(3) 0.6199(2) 0.0489(14) Uani 1 1 d . . . . .
H5A H 0.646278 1.029454 0.612903 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5788(3) 0.9487(3) 0.6040(3) 0.0561(16) Uani 1 1 d . . . . .
H6A H 0.549485 0.979447 0.585883 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5645(2) 0.8732(3) 0.6150(2) 0.0467(13) Uani 1 1 d . . . . .
H7A H 0.525175 0.853395 0.603576 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5955(2) 0.7144(3) 0.71412(18) 0.0358(11) Uani 1 1 d . . . . .
C9 C 0.5675(3) 0.7518(4) 0.7550(2) 0.0562(15) Uani 1 1 d . . . . .
C10 C 0.5235(3) 0.8101(4) 0.7469(3) 0.0715(19) Uani 1 1 d . . . . .
H10A H 0.509075 0.829566 0.780339 0.107 Uiso 1 1 calc R U . . .
H10B H 0.543414 0.851075 0.727306 0.107 Uiso 1 1 calc R U . . .
H10C H 0.487291 0.790398 0.727578 0.107 Uiso 1 1 calc R U . . .
C11 C 0.5814(3) 0.7281(4) 0.8080(3) 0.0647(18) Uani 1 1 d . . . . .
H11A H 0.561420 0.751504 0.836696 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6236(3) 0.6720(4) 0.8144(3) 0.0649(18) Uani 1 1 d . . . . .
H12A H 0.632699 0.657007 0.848823 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6545(4) 0.6347(4) 0.7755(3) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.685104 0.596838 0.782697 0.086 Uiso 1 1 calc R U . . .
C14 C 0.6398(3) 0.6536(4) 0.7276(3) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.659105 0.626222 0.700257 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3921(2) 0.7267(3) 0.62780(17) 0.0310(10) Uani 1 1 d . . . . .
C16 C 0.2950(2) 0.7777(3) 0.6187(2) 0.0441(13) Uani 1 1 d . . . . .
H16A H 0.262469 0.812656 0.610473 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3842(2) 0.8589(3) 0.5918(2) 0.0411(12) Uani 1 1 d . . . . .
C18 C 0.3936(2) 0.9181(3) 0.6264(3) 0.0488(14) Uani 1 1 d . . . . .
C19 C 0.4106(3) 0.9876(3) 0.6044(3) 0.0659(19) Uani 1 1 d . . . . .
H19A H 0.417377 1.029883 0.626323 0.079 Uiso 1 1 calc R U . . .
C20 C 0.4176(3) 0.9960(4) 0.5520(4) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.427584 1.044252 0.537995 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4105(3) 0.9356(4) 0.5201(3) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.417067 0.942077 0.484089 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3937(3) 0.8643(3) 0.5386(2) 0.0523(15) Uani 1 1 d . . . . .
C23 C 0.3857(3) 0.9094(4) 0.6836(3) 0.0640(17) Uani 1 1 d . . . . .
H23A H 0.394248 0.855251 0.692231 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3177(4) 0.9272(5) 0.7008(3) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.314343 0.921015 0.738310 0.140 Uiso 1 1 calc R U . . .
H24B H 0.307226 0.979457 0.691505 0.140 Uiso 1 1 calc R U . . .
H24C H 0.288361 0.892554 0.683656 0.140 Uiso 1 1 calc R U . . .
C25 C 0.4330(4) 0.9576(4) 0.7141(3) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.426125 0.950150 0.751128 0.120 Uiso 1 1 calc R U . . .
H25B H 0.476161 0.942354 0.705124 0.120 Uiso 1 1 calc R U . . .
H25C H 0.426946 1.011086 0.705461 0.120 Uiso 1 1 calc R U . . .
C26 C 0.3851(3) 0.7987(4) 0.5019(2) 0.0622(17) Uani 1 1 d . . . . .
H26A H 0.383461 0.751002 0.522628 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3234(4) 0.8059(6) 0.4721(4) 0.106(3) Uani 1 1 d . . . . .
H27A H 0.318925 0.762777 0.448614 0.159 Uiso 1 1 calc R U . . .
H27B H 0.287883 0.806586 0.496346 0.159 Uiso 1 1 calc R U . . .
H27C H 0.323737 0.852970 0.452124 0.159 Uiso 1 1 calc R U . . .
C28 C 0.4400(4) 0.7930(5) 0.4644(3) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.433167 0.750037 0.441105 0.138 Uiso 1 1 calc R U . . .
H28B H 0.442829 0.839705 0.444169 0.138 Uiso 1 1 calc R U . . .
H28C H 0.479344 0.785480 0.483620 0.138 Uiso 1 1 calc R U . . .
C29 C 0.5968(2) 0.6935(3) 0.54501(18) 0.0366(11) Uani 1 1 d . . . . .
C30 C 0.5645(3) 0.6636(3) 0.5028(2) 0.0465(13) Uani 1 1 d . . . . .
C31 C 0.5098(3) 0.6115(4) 0.5094(2) 0.0563(16) Uani 1 1 d . . . . .
H31A H 0.493517 0.596755 0.475446 0.085 Uiso 1 1 calc R U . . .
H31B H 0.523382 0.566300 0.528244 0.085 Uiso 1 1 calc R U . . .
H31C H 0.476371 0.637203 0.528894 0.085 Uiso 1 1 calc R U . . .
C32 C 0.5829(3) 0.6831(4) 0.4523(2) 0.0632(18) Uani 1 1 d . . . . .
H32A H 0.560471 0.662538 0.423821 0.076 Uiso 1 1 calc R U . . .
C33 C 0.6320(3) 0.7305(4) 0.4435(2) 0.0667(19) Uani 1 1 d . . . . .
H33A H 0.644328 0.741739 0.409115 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6643(3) 0.7627(4) 0.4843(3) 0.0636(18) Uani 1 1 d . . . . .
H34A H 0.698082 0.796975 0.478285 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6468(3) 0.7441(3) 0.5339(2) 0.0483(14) Uani 1 1 d . . . . .
H35A H 0.669164 0.766217 0.561813 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5852(2) 0.5791(3) 0.61596(17) 0.0313(10) Uani 1 1 d . . . . .
C37 C 0.6406(2) 0.5362(3) 0.60606(19) 0.0371(11) Uani 1 1 d . . . . .
C38 C 0.7007(2) 0.5735(3) 0.5874(2) 0.0492(14) Uani 1 1 d . . . . .
H38A H 0.693661 0.627996 0.583532 0.074 Uiso 1 1 calc R U . . .
H38B H 0.734572 0.564763 0.612462 0.074 Uiso 1 1 calc R U . . .
H38C H 0.712841 0.551913 0.553960 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6401(3) 0.4579(3) 0.6142(2) 0.0437(12) Uani 1 1 d . . . . .
H39A H 0.677507 0.429836 0.607527 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5874(3) 0.4204(3) 0.6315(2) 0.0467(13) Uani 1 1 d . . . . .
H40A H 0.587962 0.367144 0.636184 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5337(3) 0.4615(3) 0.6418(2) 0.0442(12) Uani 1 1 d . . . . .
H41A H 0.496877 0.436529 0.653997 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5331(2) 0.5397(3) 0.63434(18) 0.0358(11) Uani 1 1 d . . . . .
H42A H 0.495617 0.566932 0.642155 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2876(2) 0.7091(3) 0.6388(2) 0.0416(12) Uani 1 1 d . . . . .
H43A H 0.248658 0.685822 0.647629 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3561(2) 0.6000(3) 0.66096(19) 0.0336(11) Uani 1 1 d . . . . .
C45 C 0.3748(2) 0.5858(3) 0.7118(2) 0.0406(12) Uani 1 1 d . . . . .
C46 C 0.3776(3) 0.5103(3) 0.7267(2) 0.0530(15) Uani 1 1 d . . . . .
H46A H 0.389842 0.498133 0.760929 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3630(3) 0.4529(3) 0.6929(3) 0.0576(17) Uani 1 1 d . . . . .
H47A H 0.364879 0.401752 0.704081 0.069 Uiso 1 1 calc R U . . .
C48 C 0.3459(3) 0.4690(3) 0.6431(3) 0.0546(15) Uani 1 1 d . . . . .
H48A H 0.336678 0.428697 0.620102 0.066 Uiso 1 1 calc R U . . .
C49 C 0.3416(2) 0.5438(3) 0.6254(2) 0.0419(12) Uani 1 1 d . . . . .
C50 C 0.3893(3) 0.6483(4) 0.7496(2) 0.0523(14) Uani 1 1 d . . . . .
H50A H 0.403228 0.693643 0.729558 0.063 Uiso 1 1 calc R U . . .
C51 C 0.3292(4) 0.6694(6) 0.7791(3) 0.104(3) Uani 1 1 d . . . . .
H51A H 0.338692 0.709965 0.803634 0.156 Uiso 1 1 calc R U . . .
H51B H 0.296975 0.686671 0.754633 0.156 Uiso 1 1 calc R U . . .
H51C H 0.313570 0.625016 0.797774 0.156 Uiso 1 1 calc R U . . .
C52 C 0.4416(3) 0.6281(4) 0.7875(3) 0.0672(18) Uani 1 1 d . . . . .
H52A H 0.448786 0.670737 0.810911 0.101 Uiso 1 1 calc R U . . .
H52B H 0.429064 0.583496 0.807428 0.101 Uiso 1 1 calc R U . . .
H52C H 0.480495 0.617150 0.768401 0.101 Uiso 1 1 calc R U . . .
C53 C 0.3219(3) 0.5596(4) 0.5702(2) 0.0546(15) Uani 1 1 d . . . . .
H53A H 0.327897 0.614770 0.563444 0.065 Uiso 1 1 calc R U . . .
C54 C 0.2530(4) 0.5406(5) 0.5607(3) 0.082(2) Uani 1 1 d . . . . .
H54A H 0.242311 0.551627 0.524645 0.123 Uiso 1 1 calc R U . . .
H54B H 0.245826 0.486800 0.567655 0.123 Uiso 1 1 calc R U . . .
H54C H 0.226333 0.571113 0.583528 0.123 Uiso 1 1 calc R U . . .
C55 C 0.3644(4) 0.5152(5) 0.5324(3) 0.089(3) Uani 1 1 d . . . . .
H55A H 0.408755 0.527899 0.538907 0.133 Uiso 1 1 calc R U . . .
H55B H 0.357996 0.460828 0.537443 0.133 Uiso 1 1 calc R U . . .
H55C H 0.353365 0.528838 0.496861 0.133 Uiso 1 1 calc R U . . .
B1 B 0.5877(2) 0.7393(3) 0.6549(2) 0.0321(12) Uani 1 1 d . . . . .
B2 B 0.5831(2) 0.6687(3) 0.6038(2) 0.0290(11) Uani 1 1 d . . . . .
H1A H 0.627(2) 0.702(3) 0.6306(17) 0.031(12) 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
Au1 C15 2.068(4) . ?
Au1 B1 2.235(5) . ?
Au1 B2 2.238(5) . ?
N1 C15 1.355(6) . ?
N1 C16 1.381(6) . ?
N1 C17 1.455(6) . ?
N2 C15 1.353(6) . ?
N2 C43 1.385(6) . ?
N2 C44 1.454(6) . ?
C1 C7 1.385(7) . ?
C1 C2 1.418(7) . ?
C1 B1 1.618(7) . ?
C2 C4 1.391(7) . ?
C2 C3 1.509(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.366(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.397(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(8) . ?
C8 C14 1.468(8) . ?
C8 B1 1.604(7) . ?
C9 C10 1.405(9) . ?
C9 C11 1.467(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.344(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.324(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C16 C43 1.328(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(8) . ?
C17 C22 1.397(8) . ?
C18 C19 1.400(8) . ?
C18 C23 1.500(9) . ?
C19 C20 1.376(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.360(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(8) . ?
C21 H21A 0.9500 . ?
C22 C26 1.510(9) . ?
C23 C25 1.533(9) . ?
C23 C24 1.539(10) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.519(10) . ?
C26 C27 1.522(9) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.396(7) . ?
C29 C35 1.413(7) . ?
C29 B2 1.612(7) . ?
C30 C32 1.407(8) . ?
C30 C31 1.490(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.355(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C42 1.388(7) . ?
C36 C37 1.421(7) . ?
C36 B2 1.614(7) . ?
C37 C39 1.399(7) . ?
C37 C38 1.512(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.374(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.373(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(7) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C49 1.390(7) . ?
C44 C45 1.397(7) . ?
C45 C46 1.390(7) . ?
C45 C50 1.509(8) . ?
C46 C47 1.376(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.369(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.402(8) . ?
C48 H48A 0.9500 . ?
C49 C53 1.516(8) . ?
C50 C52 1.520(8) . ?
C50 C51 1.528(9) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.516(9) . ?
C53 C55 1.544(9) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
B1 B2 1.822(8) . ?
B1 H1A 1.23(5) . ?
B2 H1A 1.30(5) . ?

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
C15 Au1 B1 155.4(2) . . ?
C15 Au1 B2 156.50(19) . . ?
B1 Au1 B2 48.08(19) . . ?
C15 N1 C16 111.1(4) . . ?
C15 N1 C17 127.6(4) . . ?
C16 N1 C17 121.3(4) . . ?
C15 N2 C43 110.6(4) . . ?
C15 N2 C44 127.4(4) . . ?
C43 N2 C44 121.8(4) . . ?
C7 C1 C2 116.8(5) . . ?
C7 C1 B1 122.2(4) . . ?
C2 C1 B1 121.0(4) . . ?
C4 C2 C1 119.9(5) . . ?
C4 C2 C3 117.7(5) . . ?
C1 C2 C3 122.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 121.9(5) . . ?
C5 C4 H4A 119.0 . . ?
C2 C4 H4A 119.0 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C1 C7 C6 122.6(5) . . ?
C1 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C9 C8 C14 116.3(5) . . ?
C9 C8 B1 123.8(5) . . ?
C14 C8 B1 119.6(5) . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 C11 119.7(6) . . ?
C10 C9 C11 118.7(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 117.4(7) . . ?
C12 C11 H11A 121.3 . . ?
C9 C11 H11A 121.3 . . ?
C11 C12 C13 125.5(7) . . ?
C11 C12 H12A 117.2 . . ?
C13 C12 H12A 117.2 . . ?
C14 C13 C12 117.2(8) . . ?
C14 C13 H13A 121.4 . . ?
C12 C13 H13A 121.4 . . ?
C13 C14 C8 123.9(7) . . ?
C13 C14 H14A 118.1 . . ?
C8 C14 H14A 118.1 . . ?
N2 C15 N1 104.3(4) . . ?
N2 C15 Au1 129.0(3) . . ?
N1 C15 Au1 126.6(3) . . ?
C43 C16 N1 106.7(4) . . ?
C43 C16 H16A 126.6 . . ?
N1 C16 H16A 126.6 . . ?
C18 C17 C22 124.3(5) . . ?
C18 C17 N1 117.6(5) . . ?
C22 C17 N1 118.0(5) . . ?
C17 C18 C19 115.8(6) . . ?
C17 C18 C23 122.9(5) . . ?
C19 C18 C23 121.3(6) . . ?
C20 C19 C18 121.6(7) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 122.0(7) . . ?
C20 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C21 C22 C17 116.0(6) . . ?
C21 C22 C26 120.5(6) . . ?
C17 C22 C26 123.5(5) . . ?
C18 C23 C25 112.4(6) . . ?
C18 C23 C24 111.7(6) . . ?
C25 C23 C24 110.3(6) . . ?
C18 C23 H23A 107.4 . . ?
C25 C23 H23A 107.4 . . ?
C24 C23 H23A 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.2(6) . . ?
C22 C26 C27 111.0(6) . . ?
C28 C26 C27 109.6(6) . . ?
C22 C26 H26A 108.3 . . ?
C28 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C35 116.5(5) . . ?
C30 C29 B2 123.4(5) . . ?
C35 C29 B2 120.0(5) . . ?
C29 C30 C32 120.0(6) . . ?
C29 C30 C31 121.7(5) . . ?
C32 C30 C31 118.3(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 121.3(6) . . ?
C33 C32 H32A 119.3 . . ?
C30 C32 H32A 119.3 . . ?
C32 C33 C34 120.4(6) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C35 C34 C33 118.8(6) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C29 122.9(6) . . ?
C34 C35 H35A 118.5 . . ?
C29 C35 H35A 118.5 . . ?
C42 C36 C37 116.7(5) . . ?
C42 C36 B2 122.6(4) . . ?
C37 C36 B2 120.7(4) . . ?
C39 C37 C36 119.7(5) . . ?
C39 C37 C38 119.1(5) . . ?
C36 C37 C38 121.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 122.2(5) . . ?
C40 C39 H39A 118.9 . . ?
C37 C39 H39A 118.9 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C36 C42 C41 122.5(5) . . ?
C36 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C16 C43 N2 107.3(4) . . ?
C16 C43 H43A 126.3 . . ?
N2 C43 H43A 126.3 . . ?
C49 C44 C45 123.9(5) . . ?
C49 C44 N2 116.9(4) . . ?
C45 C44 N2 119.1(4) . . ?
C46 C45 C44 116.5(5) . . ?
C46 C45 C50 120.9(5) . . ?
C44 C45 C50 122.6(5) . . ?
C47 C46 C45 121.5(6) . . ?
C47 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
C48 C47 C46 120.3(5) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 121.5(6) . . ?
C47 C48 H48A 119.2 . . ?
C49 C48 H48A 119.2 . . ?
C44 C49 C48 116.3(5) . . ?
C44 C49 C53 123.7(5) . . ?
C48 C49 C53 120.0(5) . . ?
C45 C50 C52 113.3(5) . . ?
C45 C50 C51 109.5(5) . . ?
C52 C50 C51 109.9(6) . . ?
C45 C50 H50A 108.0 . . ?
C52 C50 H50A 108.0 . . ?
C51 C50 H50A 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C49 112.2(5) . . ?
C54 C53 C55 110.2(6) . . ?
C49 C53 C55 110.2(6) . . ?
C54 C53 H53A 108.1 . . ?
C49 C53 H53A 108.1 . . ?
C55 C53 H53A 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C8 B1 C1 116.0(4) . . ?
C8 B1 B2 120.8(4) . . ?
C1 B1 B2 120.6(4) . . ?
C8 B1 Au1 109.7(3) . . ?
C1 B1 Au1 109.5(3) . . ?
B2 B1 Au1 66.1(2) . . ?
C8 B1 H1A 106(2) . . ?
C1 B1 H1A 104(2) . . ?
B2 B1 H1A 46(2) . . ?
Au1 B1 H1A 112(2) . . ?
C29 B2 C36 116.5(4) . . ?
C29 B2 B1 119.4(4) . . ?
C36 B2 B1 121.9(4) . . ?
C29 B2 Au1 109.3(3) . . ?
C36 B2 Au1 109.0(3) . . ?
B1 B2 Au1 65.9(2) . . ?
C29 B2 H1A 105(2) . . ?
C36 B2 H1A 109(2) . . ?
B1 B2 H1A 43(2) . . ?
Au1 B2 H1A 108(2) . . ?

_refine_diff_density_max         2.341
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.099



