# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1848464'
loop_
_audit_author_name
_audit_author_address
'Zhenyu Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H108 Bi9 Ir6 K3 N6 O24'
_chemical_formula_weight         4448.84

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.5590(9)
_cell_length_b                   18.5590(9)
_cell_length_c                   52.256(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15587.4(17)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.42

_exptl_crystal_description       Needle
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_F_000             11808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    23.003
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0166
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23236
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3208
_reflns_number_gt                2926
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1500.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3208
_refine_ls_number_parameters     165
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.062
_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
Ir1 Ir 0.66680(3) 0.24371(3) 0.05551(2) 0.0330(2) Uani 1 1 d . . . . .
Bi2 Bi 0.52002(4) 0.18669(4) 0.083333 0.0359(2) Uani 1 2 d S T P . .
Bi1 Bi 0.57138(4) 0.23655(4) 0.01518(2) 0.0519(2) Uani 1 1 d . . . . .
O1 O 0.6631(8) 0.0805(7) 0.0489(2) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.6648(9) 0.1467(11) 0.0518(3) 0.043(4) Uani 1 1 d . . . . .
K1 K 0.2931(3) -0.0403(3) 0.083333 0.0423(10) Uani 1 2 d S T P A .
O2 O 0.2823(16) 0.0668(12) 0.0481(4) 0.118(6) Uani 1 1 d D U . . .
O3 O 0.4276(10) -0.0546(12) 0.0668(3) 0.095(5) Uani 1 1 d D U . . .
O4 O 0.1708(10) -0.1871(10) 0.0572(3) 0.086(5) Uani 1 1 d D U . . .
N1 N 0.3131(11) -0.0646(10) 0.0275(3) 0.090(5) Uani 1 1 d D U . . .
C2 C 0.3309(14) 0.0123(10) 0.0163(4) 0.137(9) Uani 1 1 d D U . A 1
H2A H 0.326744 0.004389 -0.002533 0.164 Uiso 1 1 calc DR U . A 1
H2B H 0.389721 0.053188 0.020142 0.164 Uiso 1 1 calc DR U . A 1
C3 C 0.280(2) 0.051(2) 0.0235(5) 0.121(8) Uani 1 1 d D U . A 1
H3A H 0.300090 0.103813 0.013881 0.146 Uiso 1 1 calc R U . A 1
H3B H 0.221207 0.013389 0.018414 0.146 Uiso 1 1 calc R U . A 1
C6 C 0.4585(15) -0.0493(17) 0.0438(4) 0.109(8) Uani 1 1 d D U . B 1
H6A H 0.479465 -0.088652 0.041657 0.131 Uiso 1 1 calc R U . B 1
H6B H 0.503712 0.007870 0.040003 0.131 Uiso 1 1 calc R U . B 1
C7 C 0.3858(14) -0.0724(15) 0.0283(5) 0.137(9) Uani 1 1 d D U . B 1
H7A H 0.410944 -0.050401 0.011358 0.164 Uiso 1 1 calc DR U . B 1
H7B H 0.361744 -0.133390 0.026874 0.164 Uiso 1 1 calc DR U . B 1
C4 C 0.281(2) 0.1337(17) 0.0549(5) 0.117(8) Uani 1 1 d D U . C 1
H4A H 0.232288 0.132523 0.046842 0.141 Uiso 1 1 calc R U . C 1
H4B H 0.331504 0.182569 0.047998 0.141 Uiso 1 1 calc R U . C 1
C5 C 0.278(2) 0.1459(17) 0.0831(4) 0.101(7) Uani 1 1 d D U . C 1
H5A H 0.324865 0.201663 0.087177 0.121 Uiso 1 1 calc R U . C 1
H5B H 0.226224 0.148270 0.086255 0.121 Uiso 1 1 calc R U . C 1
C8 C 0.2422(12) -0.1310(12) 0.0151(4) 0.129(9) Uani 1 1 d D U . D 1
H8A H 0.261180 -0.154294 0.001363 0.155 Uiso 1 1 calc DR U . D 1
H8B H 0.208988 -0.108734 0.007093 0.155 Uiso 1 1 calc DR U . D 1
C9 C 0.1870(18) -0.2005(14) 0.0337(4) 0.100(7) Uani 1 1 d D U . D 1
H9A H 0.132604 -0.233887 0.025153 0.120 Uiso 1 1 calc R U . D 1
H9B H 0.211702 -0.236861 0.035224 0.120 Uiso 1 1 calc R U . D 1
C10 C 0.1042(16) -0.2408(14) 0.0694(2) 0.101(8) Uani 1 1 d D U . E 1
H10A H 0.100410 -0.295671 0.067741 0.121 Uiso 1 1 calc R U . E 1
H10B H 0.055892 -0.244478 0.060180 0.121 Uiso 1 1 calc R U . E 1


_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
Ir1 C1 1.793(18) . ?
Ir1 Bi1 2.7127(9) . ?
Ir1 Bi1 2.7357(9) 2_655 ?
Ir1 Bi2 2.7843(8) 2_655 ?
Ir1 Bi2 2.7880(8) . ?
Ir1 Ir1 2.8832(9) 2_655 ?
Ir1 Ir1 2.8833(10) 3_665 ?
Ir1 Ir1 2.9083(11) 18_654 ?
Bi2 Bi1 3.6830(8) 16_544 ?
Bi2 Bi1 3.6831(8) . ?
Bi2 K1 4.212(5) . ?
Bi1 Bi1 3.0874(13) 2_655 ?
Bi1 Bi1 3.0874(13) 3_665 ?
O1 C1 1.22(2) . ?
K1 O3 2.778(16) . ?
K1 O3 2.778(16) 16_544 ?
K1 O2 2.79(2) . ?
K1 O2 2.79(2) 16_544 ?
K1 O4 2.872(15) 16_544 ?
K1 O4 2.873(15) . ?
K1 N1 3.005(16) 16_544 ?
K1 N1 3.005(16) . ?
O2 C4 1.303(16) . ?
O2 C3 1.313(16) . ?
O3 C5 1.308(16) 16_544 ?
O3 C6 1.311(16) . ?
O4 C10 1.303(15) . ?
O4 C9 1.317(15) . ?
N1 C2 1.420(10) . ?
N1 C7 1.428(9) . ?
N1 C8 1.431(9) . ?
C2 C3 1.501(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 C7 1.443(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 C5 1.494(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 C9 1.529(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.498(19) 16_544 ?
C10 H10A 0.9900 . ?
C10 H10B 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
C1 Ir1 Bi1 100.5(5) . . ?
C1 Ir1 Bi1 102.5(5) . 2_655 ?
Bi1 Ir1 Bi1 69.03(3) . 2_655 ?
C1 Ir1 Bi2 100.4(5) . 2_655 ?
Bi1 Ir1 Bi2 148.61(3) . 2_655 ?
Bi1 Ir1 Bi2 83.71(2) 2_655 2_655 ?
C1 Ir1 Bi2 98.6(5) . . ?
Bi1 Ir1 Bi2 84.06(2) . . ?
Bi1 Ir1 Bi2 148.28(3) 2_655 . ?
Bi2 Ir1 Bi2 115.55(3) 2_655 . ?
C1 Ir1 Ir1 150.5(5) . 2_655 ?
Bi1 Ir1 Ir1 92.383(19) . 2_655 ?
Bi1 Ir1 Ir1 57.66(2) 2_655 2_655 ?
Bi2 Ir1 Ir1 58.90(2) 2_655 2_655 ?
Bi2 Ir1 Ir1 109.13(2) . 2_655 ?
C1 Ir1 Ir1 148.3(5) . 3_665 ?
Bi1 Ir1 Ir1 58.44(2) . 3_665 ?
Bi1 Ir1 Ir1 91.906(19) 2_655 3_665 ?
Bi2 Ir1 Ir1 109.23(2) 2_655 3_665 ?
Bi2 Ir1 Ir1 58.78(2) . 3_665 ?
Ir1 Ir1 Ir1 60.0 2_655 3_665 ?
C1 Ir1 Ir1 96.2(5) . 18_654 ?
Bi1 Ir1 Ir1 140.89(3) . 18_654 ?
Bi1 Ir1 Ir1 140.45(3) 2_655 18_654 ?
Bi2 Ir1 Ir1 58.60(2) 2_655 18_654 ?
Bi2 Ir1 Ir1 58.477(19) . 18_654 ?
Ir1 Ir1 Ir1 90.047(11) 2_655 18_654 ?
Ir1 Ir1 Ir1 89.961(11) 3_665 18_654 ?
Ir1 Bi2 Ir1 94.64(3) 18_654 3_665 ?
Ir1 Bi2 Ir1 62.32(3) 18_654 16_544 ?
Ir1 Bi2 Ir1 62.93(2) 3_665 16_544 ?
Ir1 Bi2 Ir1 62.92(2) 18_654 . ?
Ir1 Bi2 Ir1 62.32(3) 3_665 . ?
Ir1 Bi2 Ir1 94.57(3) 16_544 . ?
Ir1 Bi2 Bi1 47.585(16) 18_654 16_544 ?
Ir1 Bi2 Bi1 109.19(2) 3_665 16_544 ?
Ir1 Bi2 Bi1 47.101(16) 16_544 16_544 ?
Ir1 Bi2 Bi1 109.55(2) . 16_544 ?
Ir1 Bi2 Bi1 109.19(2) 18_654 . ?
Ir1 Bi2 Bi1 47.584(16) 3_665 . ?
Ir1 Bi2 Bi1 109.56(2) 16_544 . ?
Ir1 Bi2 Bi1 47.101(16) . . ?
Bi1 Bi2 Bi1 150.45(3) 16_544 . ?
Ir1 Bi2 K1 132.678(16) 18_654 . ?
Ir1 Bi2 K1 132.678(16) 3_665 . ?
Ir1 Bi2 K1 132.715(16) 16_544 . ?
Ir1 Bi2 K1 132.715(16) . . ?
Bi1 Bi2 K1 104.776(16) 16_544 . ?
Bi1 Bi2 K1 104.775(16) . . ?
Ir1 Bi1 Ir1 63.90(3) . 3_665 ?
Ir1 Bi1 Bi1 55.83(2) . 2_655 ?
Ir1 Bi1 Bi1 87.647(18) 3_665 2_655 ?
Ir1 Bi1 Bi1 88.055(18) . 3_665 ?
Ir1 Bi1 Bi1 55.13(2) 3_665 3_665 ?
Bi1 Bi1 Bi1 60.0 2_655 3_665 ?
Ir1 Bi1 Bi2 48.842(18) . . ?
Ir1 Bi1 Bi2 48.713(18) 3_665 . ?
Bi1 Bi1 Bi2 103.048(16) 2_655 . ?
Bi1 Bi1 Bi2 102.461(16) 3_665 . ?
O1 C1 Ir1 179.0(14) . . ?
O3 K1 O3 132.6(8) . 16_544 ?
O3 K1 O2 104.5(7) . . ?
O3 K1 O2 59.5(5) 16_544 . ?
O3 K1 O2 59.5(5) . 16_544 ?
O3 K1 O2 104.5(7) 16_544 16_544 ?
O2 K1 O2 142.6(10) . 16_544 ?
O3 K1 O4 128.0(6) . 16_544 ?
O3 K1 O4 94.7(5) 16_544 16_544 ?
O2 K1 O4 119.9(7) . 16_544 ?
O2 K1 O4 93.4(6) 16_544 16_544 ?
O3 K1 O4 94.7(5) . . ?
O3 K1 O4 128.0(6) 16_544 . ?
O2 K1 O4 93.3(6) . . ?
O2 K1 O4 119.9(7) 16_544 . ?
O4 K1 O4 59.2(5) 16_544 . ?
O3 K1 N1 120.8(5) . 16_544 ?
O3 K1 N1 59.9(5) 16_544 16_544 ?
O2 K1 N1 119.0(5) . 16_544 ?
O2 K1 N1 61.6(5) 16_544 16_544 ?
O4 K1 N1 59.6(4) 16_544 16_544 ?
O4 K1 N1 118.8(4) . 16_544 ?
O3 K1 N1 59.9(5) . . ?
O3 K1 N1 120.8(5) 16_544 . ?
O2 K1 N1 61.6(5) . . ?
O2 K1 N1 119.0(5) 16_544 . ?
O4 K1 N1 118.8(4) 16_544 . ?
O4 K1 N1 59.6(4) . . ?
N1 K1 N1 178.5(7) 16_544 . ?
O3 K1 Bi2 66.3(4) . . ?
O3 K1 Bi2 66.3(4) 16_544 . ?
O2 K1 Bi2 71.3(5) . . ?
O2 K1 Bi2 71.3(5) 16_544 . ?
O4 K1 Bi2 150.4(3) 16_544 . ?
O4 K1 Bi2 150.4(3) . . ?
N1 K1 Bi2 90.8(3) 16_544 . ?
N1 K1 Bi2 90.8(3) . . ?
C4 O2 C3 118(2) . . ?
C4 O2 K1 122.6(16) . . ?
C3 O2 K1 119.8(17) . . ?
C5 O3 C6 108.6(19) 16_544 . ?
C5 O3 K1 119.5(14) 16_544 . ?
C6 O3 K1 131.2(16) . . ?
C10 O4 C9 122.1(16) . . ?
C10 O4 K1 119.4(10) . . ?
C9 O4 K1 118.4(13) . . ?
C2 N1 C7 111.0(12) . . ?
C2 N1 C8 109.3(12) . . ?
C7 N1 C8 115.9(12) . . ?
C2 N1 K1 103.5(12) . . ?
C7 N1 K1 100.3(12) . . ?
C8 N1 K1 116.0(11) . . ?
N1 C2 C3 119.6(18) . . ?
N1 C2 H2A 107.4 . . ?
C3 C2 H2A 107.4 . . ?
N1 C2 H2B 107.4 . . ?
C3 C2 H2B 107.4 . . ?
H2A C2 H2B 107.0 . . ?
O2 C3 C2 113(2) . . ?
O2 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
O2 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O3 C6 C7 100(2) . . ?
O3 C6 H6A 111.7 . . ?
C7 C6 H6A 111.7 . . ?
O3 C6 H6B 111.7 . . ?
C7 C6 H6B 111.7 . . ?
H6A C6 H6B 109.4 . . ?
N1 C7 C6 141.1(19) . . ?
N1 C7 H7A 101.8 . . ?
C6 C7 H7A 101.8 . . ?
N1 C7 H7B 101.8 . . ?
C6 C7 H7B 101.8 . . ?
H7A C7 H7B 104.7 . . ?
O2 C4 C5 116(2) . . ?
O2 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
O2 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
O3 C5 C4 122(2) 16_544 . ?
O3 C5 H5A 106.8 16_544 . ?
C4 C5 H5A 106.8 . . ?
O3 C5 H5B 106.8 16_544 . ?
C4 C5 H5B 106.8 . . ?
H5A C5 H5B 106.6 . . ?
N1 C8 C9 112.2(16) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O4 C9 C8 123.6(19) . . ?
O4 C9 H9A 106.4 . . ?
C8 C9 H9A 106.4 . . ?
O4 C9 H9B 106.4 . . ?
C8 C9 H9B 106.4 . . ?
H9A C9 H9B 106.5 . . ?
O4 C10 C10 120.9(9) . 16_544 ?
O4 C10 H10A 107.1 . . ?
C10 C10 H10A 107.1 16_544 . ?
O4 C10 H10B 107.1 . . ?
C10 C10 H10B 107.1 16_544 . ?
H10A C10 H10B 106.8 . . ?

_refine_diff_density_max         2.348
_refine_diff_density_min         -3.395
_refine_diff_density_rms         0.293



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
