# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1045110'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H32 B14 Cd N4 O26'
_chemical_formula_weight         936.19

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.791(5)
_cell_length_b                   11.992(7)
_cell_length_c                   17.538(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.971(11)
_cell_angle_gamma                90.00
_cell_volume                     1835.2(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5448
_cell_measurement_theta_min      2.0605
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14014
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4167
_reflns_number_gt                3784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0686P)²+0.6798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4167
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.5000 0.02072(12) Uani 1 2 d S . .
B1 B 0.0253(3) -0.0598(2) 0.31116(15) 0.0234(5) Uani 1 1 d . . .
B2 B 0.3092(3) -0.0565(2) 0.34093(14) 0.0205(5) Uani 1 1 d . . .
B3 B 0.1327(3) 0.0471(2) 0.41912(15) 0.0235(5) Uani 1 1 d . . .
B4 B 0.7732(3) -0.2875(2) 0.35658(16) 0.0254(6) Uani 1 1 d . . .
B5 B 0.5180(3) 0.0192(3) 0.27385(17) 0.0224(5) Uani 1 1 d . . .
B6 B 0.8058(3) -0.1539(2) 0.45818(16) 0.0247(5) Uani 1 1 d . . .
B7 B 0.5737(3) -0.1428(2) 0.35927(14) 0.0209(5) Uani 1 1 d . . .
O1 O 0.0082(2) 0.01757(17) 0.36813(13) 0.0311(5) Uani 1 1 d . . .
O2 O -0.0986(2) -0.09338(18) 0.26305(10) 0.0332(4) Uani 1 1 d . . .
H2A H -0.1769 -0.0784 0.2820 0.050 Uiso 1 1 d R . .
O3 O 0.5731(2) 0.09333(17) 0.22415(12) 0.0356(5) Uani 1 1 d . . .
H3A H 0.5052 0.1374 0.2083 0.053 Uiso 1 1 d R . .
O4 O 0.8348(2) -0.37564(16) 0.32227(11) 0.0344(4) Uani 1 1 d . . .
H4A H 0.7700 -0.4028 0.2900 0.052 Uiso 1 1 d R . .
O5 O 0.8660(2) -0.23624(16) 0.41585(11) 0.0309(4) Uani 1 1 d . . .
O6 O 0.8965(2) -0.11730(17) 0.52222(10) 0.0309(4) Uani 1 1 d . . .
O7 O 0.3685(2) 0.02348(16) 0.28789(11) 0.0235(4) Uani 1 1 d . . .
O8 O 0.2751(2) 0.00967(14) 0.41126(11) 0.0232(4) Uani 1 1 d . . .
O9 O 0.6627(2) -0.11396(15) 0.43693(9) 0.0236(4) Uani 1 1 d . . .
O10 O 0.62756(19) -0.25277(14) 0.33603(10) 0.0243(4) Uani 1 1 d . . .
O11 O 0.16456(18) -0.10333(15) 0.30335(9) 0.0246(4) Uani 1 1 d . . .
O12 O 0.41455(19) -0.14295(15) 0.36621(10) 0.0247(4) Uani 1 1 d . . .
O13 O 0.61759(18) -0.05926(15) 0.30460(9) 0.0240(4) Uani 1 1 d . . .
C1 C 0.8215(8) 0.0134(4) 0.0668(4) 0.0809(17) Uani 1 1 d . . .
H1A H 0.7934 -0.0015 0.0132 0.121 Uiso 1 1 calc R . .
H1B H 0.7607 -0.0320 0.0966 0.121 Uiso 1 1 calc R . .
H1C H 0.9280 -0.0037 0.0806 0.121 Uiso 1 1 calc R . .
C2 C 0.7937(4) 0.1352(3) 0.0828(2) 0.0541(9) Uani 1 1 d . . .
H2B H 0.8539 0.1810 0.0521 0.065 Uiso 1 1 calc R . .
H2C H 0.6864 0.1526 0.0682 0.065 Uiso 1 1 calc R . .
C3 C 0.2678(3) -0.1585(2) 0.57616(17) 0.0335(6) Uani 1 1 d . . .
H11A H 0.2020 -0.1000 0.5604 0.040 Uiso 1 1 calc R . .
C4 C 0.2101(4) -0.2479(3) 0.61262(19) 0.0435(7) Uani 1 1 d . . .
H9A H 0.1080 -0.2491 0.6215 0.052 Uiso 1 1 calc R . .
C5 C 0.3060(4) -0.3351(3) 0.6357(2) 0.0521(9) Uani 1 1 d . . .
H13A H 0.2698 -0.3971 0.6597 0.062 Uiso 1 1 calc R . .
C6 C 0.4569(5) -0.3288(3) 0.6224(2) 0.0613(11) Uani 1 1 d . . .
H8A H 0.5245 -0.3864 0.6380 0.074 Uiso 1 1 calc R . .
C7 C 0.5071(4) -0.2364(3) 0.58595(19) 0.0449(8) Uani 1 1 d . . .
H7A H 0.6094 -0.2328 0.5775 0.054 Uiso 1 1 calc R . .
N1 N 0.8359(3) 0.1612(2) 0.16503(15) 0.0388(6) Uani 1 1 d . . .
H1D H 0.8179 0.2330 0.1732 0.058 Uiso 1 1 calc R . .
H1E H 0.9350 0.1468 0.1782 0.058 Uiso 1 1 calc R . .
H1F H 0.7803 0.1195 0.1932 0.058 Uiso 1 1 calc R . .
N2 N 0.4137(2) -0.15165(18) 0.56219(12) 0.0268(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.296(2) . ?
Cd1 N2 2.296(2) 3_656 ?
Cd1 O9 2.3494(18) 3_656 ?
Cd1 O9 2.3494(18) . ?
Cd1 O8 2.366(2) 3_656 ?
Cd1 O8 2.366(2) . ?
B1 O11 1.353(3) . ?
B1 O2 1.355(3) . ?
B1 O1 1.385(3) . ?
B2 O12 1.424(3) . ?
B2 O11 1.471(3) . ?
B2 O7 1.475(3) . ?
B2 O8 1.527(3) . ?
B3 O8 1.352(3) . ?
B3 O1 1.373(4) . ?
B3 O6 1.378(3) 3_656 ?
B4 O10 1.353(3) . ?
B4 O4 1.361(3) . ?
B4 O5 1.385(3) . ?
B5 O13 1.352(4) . ?
B5 O7 1.367(4) . ?
B5 O3 1.373(4) 1 ?
B5 O3 1.373(4) . ?
B6 O9 1.355(3) . ?
B6 O6 1.368(3) . ?
B6 O5 1.379(3) . ?
B7 O12 1.419(3) . ?
B7 O13 1.471(3) . ?
B7 O10 1.475(3) . ?
B7 O9 1.526(3) . ?
O2 H2A 0.8199 . ?
O3 O3 0.000(5) 1 ?
O3 H3A 0.8198 . ?
O4 H4A 0.8199 . ?
O6 B3 1.378(3) 3_656 ?
C1 C2 1.513(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.478(5) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 N2 1.337(3) . ?
C3 C4 1.375(4) . ?
C3 H11A 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H9A 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H13A 0.9300 . ?
C6 C7 1.378(5) . ?
C6 H8A 0.9300 . ?
C7 N2 1.341(4) . ?
C7 H7A 0.9300 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8900 . ?

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
N2 Cd1 N2 180.0 . 3_656 ?
N2 Cd1 O9 88.97(8) . 3_656 ?
N2 Cd1 O9 91.03(8) 3_656 3_656 ?
N2 Cd1 O9 91.03(8) . . ?
N2 Cd1 O9 88.97(8) 3_656 . ?
O9 Cd1 O9 180.00(7) 3_656 . ?
N2 Cd1 O8 86.94(8) . 3_656 ?
N2 Cd1 O8 93.06(8) 3_656 3_656 ?
O9 Cd1 O8 103.10(7) 3_656 3_656 ?
O9 Cd1 O8 76.90(7) . 3_656 ?
N2 Cd1 O8 93.06(8) . . ?
N2 Cd1 O8 86.94(8) 3_656 . ?
O9 Cd1 O8 76.90(7) 3_656 . ?
O9 Cd1 O8 103.10(7) . . ?
O8 Cd1 O8 180.0 3_656 . ?
O11 B1 O2 119.4(2) . . ?
O11 B1 O1 120.7(2) . . ?
O2 B1 O1 119.9(2) . . ?
O12 B2 O11 110.8(2) . . ?
O12 B2 O7 113.79(19) . . ?
O11 B2 O7 108.56(19) . . ?
O12 B2 O8 108.12(19) . . ?
O11 B2 O8 108.45(18) . . ?
O7 B2 O8 106.9(2) . . ?
O8 B3 O1 121.5(2) . . ?
O8 B3 O6 122.5(2) . 3_656 ?
O1 B3 O6 115.9(2) . 3_656 ?
O10 B4 O4 122.4(2) . . ?
O10 B4 O5 121.0(2) . . ?
O4 B4 O5 116.5(2) . . ?
O13 B5 O7 123.0(2) . . ?
O13 B5 O3 116.3(2) . 1 ?
O7 B5 O3 120.7(3) . 1 ?
O13 B5 O3 116.3(2) . . ?
O7 B5 O3 120.7(3) . . ?
O3 B5 O3 0.00(16) 1 . ?
O9 B6 O6 122.8(2) . . ?
O9 B6 O5 120.6(2) . . ?
O6 B6 O5 116.6(2) . . ?
O12 B7 O13 113.3(2) . . ?
O12 B7 O10 112.1(2) . . ?
O13 B7 O10 108.09(18) . . ?
O12 B7 O9 109.13(18) . . ?
O13 B7 O9 106.31(19) . . ?
O10 B7 O9 107.60(19) . . ?
B3 O1 B1 119.6(2) . . ?
B1 O2 H2A 109.5 . . ?
O3 O3 B5 0(10) 1 . ?
O3 O3 H3A 0.0 1 . ?
B5 O3 H3A 109.5 . . ?
B4 O4 H4A 109.5 . . ?
B6 O5 B4 119.5(2) . . ?
B6 O6 B3 131.7(2) . 3_656 ?
B5 O7 B2 120.7(2) . . ?
B3 O8 B2 122.0(2) . . ?
B3 O8 Cd1 131.23(17) . . ?
B2 O8 Cd1 105.99(14) . . ?
B6 O9 B7 121.58(19) . . ?
B6 O9 Cd1 132.35(16) . . ?
B7 O9 Cd1 106.07(13) . . ?
B4 O10 B7 121.8(2) . . ?
B1 O11 B2 123.5(2) . . ?
B7 O12 B2 125.67(19) . . ?
B5 O13 B7 121.7(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 110.9(4) . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
N1 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
H2B C2 H2C 108.0 . . ?
N2 C3 C4 123.3(3) . . ?
N2 C3 H11A 118.3 . . ?
C4 C3 H11A 118.3 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H9A 120.6 . . ?
C3 C4 H9A 120.6 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H13A 120.7 . . ?
C6 C5 H13A 120.7 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H8A 120.2 . . ?
C7 C6 H8A 120.2 . . ?
N2 C7 C6 122.3(3) . . ?
N2 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C2 N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
C3 N2 C7 117.5(2) . . ?
C3 N2 Cd1 121.03(18) . . ?
C7 N2 Cd1 121.51(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D O11 0.89 2.01 2.878(4) 165.5 2_655
N1 H1D O12 0.89 2.55 3.221(3) 132.2 2_655
N1 H1E O4 0.89 2.04 2.910(3) 164.4 2_755
N1 H1F O3 0.89 1.99 2.767(3) 145.5 1
O4 H4A O7 0.82 1.93 2.748(3) 174.8 2_645
O3 H3A O10 0.82 1.87 2.679(3) 171.4 2_655
O2 H2A O13 0.82 1.91 2.714(3) 166.5 1_455

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.137
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1045111'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 B14 Cd N4 O26'
_chemical_formula_weight         964.23

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.769(4)
_cell_length_b                   12.024(5)
_cell_length_c                   17.859(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.807(7)
_cell_angle_gamma                90.00
_cell_volume                     1869.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5045
_cell_measurement_theta_min      2.0463
_cell_measurement_theta_max      27.481

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15560
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4271
_reflns_number_gt                3619
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1030P)²+6.7428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4271
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2139
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.0247(2) Uani 1 2 d S . .
B1 B 0.7729(6) 0.2211(5) 0.3531(3) 0.0194(12) Uani 1 1 d . . .
B2 B 0.3075(6) 0.4481(5) 0.3431(3) 0.0157(11) Uani 1 1 d . . .
B3 B 0.0239(6) 0.4464(5) 0.3148(3) 0.0174(11) Uani 1 1 d . . .
B4 B 0.5140(6) 0.5256(5) 0.2762(3) 0.0160(11) Uani 1 1 d . . .
B5 B 0.8049(6) 0.3500(5) 0.4555(3) 0.0182(11) Uani 1 1 d . . .
B6 B 0.1328(6) 0.5500(5) 0.4220(3) 0.0174(11) Uani 1 1 d . . .
B7 B 0.5728(6) 0.3629(5) 0.3594(3) 0.0150(11) Uani 1 1 d . . .
O1 O -0.1002(4) 0.4153(4) 0.2670(2) 0.0251(9) Uani 1 1 d . . .
H1A H -0.1787 0.4296 0.2859 0.038 Uiso 1 1 d R . .
O2 O 0.5707(4) 0.5998(4) 0.2288(2) 0.0284(9) Uani 1 1 d . . .
H2A H 0.5027 0.6432 0.2125 0.043 Uiso 1 1 d R . .
O3 O 0.8365(4) 0.1341(3) 0.3177(2) 0.0274(9) Uani 1 1 d . . .
H3A H 0.7713 0.1067 0.2864 0.041 Uiso 1 1 d R . .
O4 O 0.0080(4) 0.5230(3) 0.3724(2) 0.0237(9) Uani 1 1 d . . .
O5 O 0.8677(4) 0.2707(3) 0.4113(2) 0.0209(8) Uani 1 1 d . . .
O6 O 0.1041(4) 0.6175(4) 0.4810(2) 0.0237(8) Uani 1 1 d . . .
O7 O 0.6622(4) 0.3891(3) 0.43576(19) 0.0175(7) Uani 1 1 d . . .
O8 O 0.1622(4) 0.4025(3) 0.30671(19) 0.0180(7) Uani 1 1 d . . .
O9 O 0.6153(4) 0.4476(3) 0.3072(2) 0.0174(7) Uani 1 1 d . . .
O10 O 0.2747(4) 0.5138(3) 0.4126(2) 0.0175(7) Uani 1 1 d . . .
O11 O 0.3664(4) 0.5287(3) 0.2909(2) 0.0182(7) Uani 1 1 d . . .
O12 O 0.6261(4) 0.2537(3) 0.3344(2) 0.0182(7) Uani 1 1 d . . .
O13 O 0.4130(4) 0.3620(3) 0.3665(2) 0.0183(8) Uani 1 1 d . . .
C1 C 0.7867(10) 0.7457(7) 0.3883(5) 0.052(2) Uani 1 1 d . . .
H1B H 0.8911 0.7483 0.3835 0.063 Uiso 1 1 d R . .
C2 C 0.4920(9) 0.7295(7) 0.4077(5) 0.0469(18) Uani 1 1 d . . .
H2B H 0.3880 0.7244 0.4130 0.056 Uiso 1 1 d R . .
C3 C 0.5403(11) 0.8159(8) 0.3672(6) 0.067(3) Uani 1 1 d . . .
H3B H 0.4691 0.8683 0.3469 0.080 Uiso 1 1 d R . .
C4 C 0.6904(10) 0.8262(7) 0.3551(5) 0.053(2) Uani 1 1 d . . .
H4A H 0.7250 0.8840 0.3269 0.063 Uiso 1 1 d R . .
C5 C 0.7313(8) 0.6634(6) 0.4279(4) 0.0370(15) Uani 1 1 d . . .
H5A H 0.8006 0.6096 0.4481 0.044 Uiso 1 1 d R . .
C6 C 0.7957(19) 0.5077(10) 0.0830(7) 0.092(4) Uani 1 1 d . . .
H6A H 0.9000 0.4842 0.0999 0.111 Uiso 1 1 d R . .
H6B H 0.7290 0.4746 0.1165 0.111 Uiso 1 1 d R . .
C7 C 0.7889(10) 0.6339(7) 0.0897(5) 0.0504(19) Uani 1 1 d . . .
H7A H 0.8575 0.6681 0.0576 0.060 Uiso 1 1 d R . .
H7B H 0.6851 0.6586 0.0729 0.060 Uiso 1 1 d R . .
C8 C 0.751(3) 0.4646(16) 0.0088(9) 0.154(8) Uani 1 1 d . . .
H8A H 0.7609 0.3851 0.0086 0.231 Uiso 1 1 d R . .
H8B H 0.8177 0.4962 -0.0247 0.231 Uiso 1 1 d R . .
H8C H 0.6471 0.4851 -0.0077 0.231 Uiso 1 1 d R . .
N1 N 0.5858(6) 0.6506(5) 0.4405(3) 0.0344(12) Uani 1 1 d . . .
N2 N 0.8323(6) 0.6671(5) 0.1677(3) 0.0347(13) Uani 1 1 d . . .
H2C H 0.8259 0.7408 0.1712 0.052 Uiso 1 1 d R . .
H2D H 0.9283 0.6456 0.1826 0.052 Uiso 1 1 d R . .
H2E H 0.7691 0.6356 0.1969 0.052 Uiso 1 1 d R . .


_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
Cd1 N1 2.272(6) 3_666 ?
Cd1 N1 2.272(6) . ?
Cd1 O7 2.346(3) 3_666 ?
Cd1 O7 2.346(3) . ?
Cd1 O10 2.374(4) . ?
Cd1 O10 2.374(4) 3_666 ?
B1 O12 1.349(6) . ?
B1 O3 1.375(7) . ?
B1 O5 1.386(7) . ?
B2 O13 1.418(7) . ?
B2 O8 1.467(6) . ?
B2 O11 1.480(7) . ?
B2 O10 1.526(6) . ?
B3 O8 1.346(6) . ?
B3 O1 1.353(7) . ?
B3 O4 1.399(7) . ?
B4 O11 1.351(6) . ?
B4 O2 1.364(7) 1 ?
B4 O2 1.364(7) . ?
B4 O9 1.363(7) . ?
B5 O7 1.344(6) . ?
B5 O6 1.363(7) 3_666 ?
B5 O5 1.392(7) . ?
B6 O10 1.348(6) . ?
B6 O4 1.364(7) . ?
B6 O6 1.377(7) . ?
B7 O13 1.422(6) . ?
B7 O9 1.458(7) . ?
B7 O12 1.479(6) . ?
B7 O7 1.523(6) . ?
O2 O2 0.000(12) 1 ?
O6 B5 1.363(7) 3_666 ?
C1 C5 1.340(10) . ?
C1 C4 1.373(12) . ?
C2 N1 1.345(9) . ?
C2 C3 1.361(12) . ?
C3 C4 1.364(13) . ?
C5 N1 1.331(8) . ?
C6 C8 1.43(2) . ?
C6 C7 1.524(14) . ?
C7 N2 1.456(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.00(18) 3_666 . ?
N1 Cd1 O7 88.33(16) 3_666 3_666 ?
N1 Cd1 O7 91.67(16) . 3_666 ?
N1 Cd1 O7 91.67(16) 3_666 . ?
N1 Cd1 O7 88.33(16) . . ?
O7 Cd1 O7 180.00(14) 3_666 . ?
N1 Cd1 O10 93.86(16) 3_666 . ?
N1 Cd1 O10 86.14(16) . . ?
O7 Cd1 O10 77.09(12) 3_666 . ?
O7 Cd1 O10 102.91(12) . . ?
N1 Cd1 O10 86.14(16) 3_666 3_666 ?
N1 Cd1 O10 93.86(16) . 3_666 ?
O7 Cd1 O10 102.91(12) 3_666 3_666 ?
O7 Cd1 O10 77.09(12) . 3_666 ?
O10 Cd1 O10 180.000(1) . 3_666 ?
O12 B1 O3 122.3(5) . . ?
O12 B1 O5 122.0(5) . . ?
O3 B1 O5 115.6(5) . . ?
O13 B2 O8 111.0(5) . . ?
O13 B2 O11 113.6(4) . . ?
O8 B2 O11 108.4(4) . . ?
O13 B2 O10 108.6(4) . . ?
O8 B2 O10 108.5(4) . . ?
O11 B2 O10 106.6(4) . . ?
O8 B3 O1 119.4(5) . . ?
O8 B3 O4 120.4(5) . . ?
O1 B3 O4 120.2(4) . . ?
O11 B4 O2 122.1(5) . 1 ?
O11 B4 O2 122.1(5) . . ?
O2 B4 O2 0.0(4) 1 . ?
O11 B4 O9 122.2(5) . . ?
O2 B4 O9 115.7(4) 1 . ?
O2 B4 O9 115.7(4) . . ?
O7 B5 O6 123.6(5) . 3_666 ?
O7 B5 O5 120.6(5) . . ?
O6 B5 O5 115.8(4) 3_666 . ?
O10 B6 O4 121.5(5) . . ?
O10 B6 O6 122.8(5) . . ?
O4 B6 O6 115.6(4) . . ?
O13 B7 O9 113.1(4) . . ?
O13 B7 O12 111.7(4) . . ?
O9 B7 O12 108.3(4) . . ?
O13 B7 O7 109.2(4) . . ?
O9 B7 O7 106.5(4) . . ?
O12 B7 O7 107.8(4) . . ?
O2 O2 B4 0(10) 1 . ?
B6 O4 B3 119.5(4) . . ?
B1 O5 B5 118.5(4) . . ?
B5 O6 B6 131.5(4) 3_666 . ?
B5 O7 B7 121.8(4) . . ?
B5 O7 Cd1 132.0(3) . . ?
B7 O7 Cd1 106.1(3) . . ?
B3 O8 B2 123.5(4) . . ?
B4 O9 B7 122.4(4) . . ?
B6 O10 B2 122.3(4) . . ?
B6 O10 Cd1 130.4(3) . . ?
B2 O10 Cd1 106.0(3) . . ?
B4 O11 B2 121.2(4) . . ?
B1 O12 B7 120.6(4) . . ?
B2 O13 B7 125.7(4) . . ?
C5 C1 C4 120.4(8) . . ?
N1 C2 C3 123.9(8) . . ?
C2 C3 C4 121.4(8) . . ?
C1 C4 C3 115.0(8) . . ?
N1 C5 C1 126.1(7) . . ?
C8 C6 C7 115.0(13) . . ?
N2 C7 C6 109.8(8) . . ?
C5 N1 C2 113.2(6) . . ?
C5 N1 Cd1 123.3(5) . . ?
C2 N1 Cd1 123.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O9 0.82 1.90 2.705(5) 165.8 1_455
O2 H2A O12 0.82 1.88 2.687(5) 169.8 2_655
O3 H3A O11 0.82 1.96 2.777(5) 173.4 2_645
N2 H2C O8 0.89 1.98 2.866(7) 170.6 2_655
N2 H2C O13 0.89 2.57 3.190(7) 126.9 2_655
N2 H2D O3 0.89 2.07 2.912(6) 157.9 2_755
N2 H2E O2 0.89 1.94 2.775(6) 155.3 1

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.153
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1045112'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 B14 Cd N4 O26'
_chemical_formula_weight         1004.21

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.8646(8)
_cell_length_b                   17.9069(14)
_cell_length_c                   13.6073(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.498(7)
_cell_angle_gamma                90.00
_cell_volume                     1880.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5166
_cell_measurement_theta_min      2.3356
_cell_measurement_theta_max      27.4894

_exptl_crystal_description       flake
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14384
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4282
_reflns_number_gt                3721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0687P)²+0.9705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4282
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.5000 0.0000 0.5000 0.01746(11) Uani 1 2 d S . .
B1 B -0.4704(4) 0.06151(19) 0.1514(3) 0.0245(7) Uani 1 1 d . . .
B2 B -0.8056(4) -0.08103(16) 0.2823(2) 0.0177(6) Uani 1 1 d . . .
B3 B -0.5657(4) -0.02778(17) 0.2501(2) 0.0185(6) Uani 1 1 d . . .
B4 B -0.3093(4) 0.05858(18) 0.3526(3) 0.0222(6) Uani 1 1 d . . .
B5 B -1.1068(4) -0.08356(16) 0.2489(2) 0.0180(6) Uani 1 1 d . . .
B6 B -0.6036(4) -0.16344(18) 0.2602(3) 0.0237(6) Uani 1 1 d . . .
B7 B -0.8779(4) -0.08075(17) 0.4398(2) 0.0200(6) Uani 1 1 d . . .
O1 O -0.5467(4) -0.23416(13) 0.2548(2) 0.0423(6) Uani 1 1 d . . .
H1B H -0.5777 -0.2793 0.2531 0.051 Uiso 1 1 d R . .
O2 O -0.4834(3) 0.09386(14) 0.05777(18) 0.0407(6) Uani 1 1 d . . .
H2D H -0.5709 0.0787 0.0019 0.049 Uiso 1 1 d R . .
O3 O -0.4225(3) 0.00924(11) 0.35587(17) 0.0215(4) Uani 1 1 d . . .
O4 O -0.5143(3) -0.10510(11) 0.24923(17) 0.0232(4) Uani 1 1 d . . .
O5 O -0.1679(3) 0.08492(13) 0.44827(16) 0.0313(5) Uani 1 1 d . . .
O6 O -0.3305(3) 0.08609(13) 0.25246(17) 0.0335(5) Uani 1 1 d . . .
O7 O -0.5841(3) 0.01145(11) 0.15036(17) 0.0215(4) Uani 1 1 d . . .
O8 O -0.7448(3) -0.15420(10) 0.27300(18) 0.0241(4) Uani 1 1 d . . .
O9 O -0.7232(3) -0.02113(11) 0.25555(17) 0.0219(4) Uani 1 1 d . . .
O10 O -1.0506(3) -0.09000(12) 0.36406(16) 0.0262(4) Uani 1 1 d . . .
O11 O -1.2796(2) -0.08623(11) 0.17436(16) 0.0243(4) Uani 1 1 d . . .
H11A H -1.3330 -0.0920 0.2088 0.029 Uiso 1 1 d R . .
O12 O -0.7596(2) -0.07059(11) 0.40577(15) 0.0196(4) Uani 1 1 d . . .
O13 O -0.9945(2) -0.07491(11) 0.21064(15) 0.0213(4) Uani 1 1 d . . .
C1 C -0.3368(5) -0.2417(2) 0.5810(4) 0.0479(10) Uani 1 1 d . . .
H1A H -0.3953 -0.2857 0.5771 0.057 Uiso 1 1 d R . .
C2 C -0.1781(5) -0.11213(19) 0.5890(3) 0.0393(8) Uani 1 1 d . . .
H2A H -0.1224 -0.0676 0.5911 0.047 Uiso 1 1 calc R . .
C3 C -0.4245(5) -0.17512(18) 0.5479(3) 0.0378(8) Uani 1 1 d . . .
H3A H -0.5431 -0.1753 0.5221 0.045 Uiso 1 1 calc R . .
C4 C -0.0797(5) -0.1763(2) 0.6254(4) 0.0423(9) Uani 1 1 d . . .
H4A H 0.0393 -0.1748 0.6529 0.051 Uiso 1 1 calc R . .
C5 C -0.1609(5) -0.2424(2) 0.6203(3) 0.0420(9) Uani 1 1 d . . .
H5A H -0.0986 -0.2868 0.6428 0.050 Uiso 1 1 calc R . .
C6 C 0.0861(5) -0.4114(2) 0.4282(3) 0.0431(9) Uani 1 1 d . . .
H6A H 0.1443 -0.4562 0.4365 0.052 Uiso 1 1 calc R . .
C7 C -0.0852(4) -0.40857(15) 0.3654(2) 0.0240(6) Uani 1 1 d . . .
H7A H -0.1455 -0.4520 0.3308 0.029 Uiso 1 1 calc R . .
C8 C 0.0889(6) -0.2824(2) 0.4668(4) 0.0509(10) Uani 1 1 d . . .
H8A H 0.1498 -0.2391 0.5018 0.061 Uiso 1 1 calc R . .
C9 C -0.0892(6) -0.2801(2) 0.4011(3) 0.0442(9) Uani 1 1 d . . .
H9A H -0.1502 -0.2359 0.3913 0.053 Uiso 1 1 calc R . .
C10 C 0.1769(5) -0.3482(2) 0.4806(4) 0.0500(10) Uani 1 1 d . . .
H10A H 0.2969 -0.3497 0.5251 0.060 Uiso 1 1 calc R . .
N1 N -0.3488(3) -0.11016(13) 0.5507(2) 0.0245(5) Uani 1 1 d . . .
N2 N -0.1735(5) -0.3455(2) 0.3505(3) 0.0528(9) Uani 1 1 d . . .
H2B H -0.2844 -0.3456 0.3089 0.063 Uiso 1 1 d R . .


_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
Cd1 N1 2.292(2) . ?
Cd1 N1 2.292(2) 3_456 ?
Cd1 O12 2.3733(18) . ?
Cd1 O12 2.3733(18) 3_456 ?
Cd1 O3 2.382(2) . ?
Cd1 O3 2.382(2) 3_456 ?
B1 O7 1.344(4) . ?
B1 O2 1.351(4) . ?
B1 O6 1.395(4) . ?
B2 O9 1.442(3) . ?
B2 O8 1.446(3) . ?
B2 O13 1.469(4) . ?
B2 O12 1.533(3) . ?
B3 O9 1.439(3) . ?
B3 O4 1.459(4) . ?
B3 O7 1.464(3) . ?
B3 O3 1.524(3) . ?
B4 O3 1.354(4) . ?
B4 O5 1.372(4) . ?
B4 O6 1.373(3) . ?
B5 O13 1.340(3) . ?
B5 O11 1.359(4) . ?
B5 O10 1.395(3) . ?
B6 O8 1.356(4) . ?
B6 O4 1.362(4) . ?
B6 O1 1.378(4) . ?
B7 O12 1.352(4) . ?
B7 O10 1.371(4) . ?
B7 O5 1.371(3) 3_456 ?
O1 H1B 0.8499 . ?
O2 H2D 0.8201 . ?
O5 B7 1.371(3) 3_456 ?
O11 H11A 0.8201 . ?
C1 C3 1.372(5) . ?
C1 C5 1.377(6) . ?
C1 H1A 0.9300 . ?
C2 N1 1.337(4) . ?
C2 C4 1.379(5) . ?
C2 H2A 0.9300 . ?
C3 N1 1.334(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.327(5) . ?
C6 C10 1.368(5) . ?
C6 H6A 0.9300 . ?
C7 N2 1.331(5) . ?
C7 H7A 0.9300 . ?
C8 C10 1.374(6) . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9300 . ?
C9 N2 1.378(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
N2 H2B 0.8599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.000(1) . 3_456 ?
N1 Cd1 O12 88.40(8) . . ?
N1 Cd1 O12 91.60(8) 3_456 . ?
N1 Cd1 O12 91.60(8) . 3_456 ?
N1 Cd1 O12 88.40(8) 3_456 3_456 ?
O12 Cd1 O12 180.00(10) . 3_456 ?
N1 Cd1 O3 86.83(8) . . ?
N1 Cd1 O3 93.17(8) 3_456 . ?
O12 Cd1 O3 100.86(7) . . ?
O12 Cd1 O3 79.14(7) 3_456 . ?
N1 Cd1 O3 93.17(8) . 3_456 ?
N1 Cd1 O3 86.83(8) 3_456 3_456 ?
O12 Cd1 O3 79.14(7) . 3_456 ?
O12 Cd1 O3 100.86(7) 3_456 3_456 ?
O3 Cd1 O3 180.0 . 3_456 ?
O7 B1 O2 124.1(3) . . ?
O7 B1 O6 121.3(3) . . ?
O2 B1 O6 114.6(3) . . ?
O9 B2 O8 113.3(2) . . ?
O9 B2 O13 109.3(2) . . ?
O8 B2 O13 111.2(2) . . ?
O9 B2 O12 106.9(2) . . ?
O8 B2 O12 107.3(2) . . ?
O13 B2 O12 108.6(2) . . ?
O9 B3 O4 113.2(2) . . ?
O9 B3 O7 109.9(2) . . ?
O4 B3 O7 109.9(2) . . ?
O9 B3 O3 107.0(2) . . ?
O4 B3 O3 107.6(2) . . ?
O7 B3 O3 109.1(2) . . ?
O3 B4 O5 122.6(3) . . ?
O3 B4 O6 121.7(3) . . ?
O5 B4 O6 115.6(3) . . ?
O13 B5 O11 119.6(2) . . ?
O13 B5 O10 121.5(2) . . ?
O11 B5 O10 118.9(2) . . ?
O8 B6 O4 122.9(3) . . ?
O8 B6 O1 120.2(3) . . ?
O4 B6 O1 116.8(3) . . ?
O12 B7 O10 121.7(2) . . ?
O12 B7 O5 122.2(3) . 3_456 ?
O10 B7 O5 116.1(2) . 3_456 ?
B6 O1 H1B 138.9 . . ?
B1 O2 H2D 109.5 . . ?
B4 O3 B3 122.6(2) . . ?
B4 O3 Cd1 126.23(17) . . ?
B3 O3 Cd1 107.68(15) . . ?
B6 O4 B3 121.8(2) . . ?
B7 O5 B4 131.9(2) 3_456 . ?
B4 O6 B1 119.1(2) . . ?
B1 O7 B3 124.7(2) . . ?
B6 O8 B2 121.9(2) . . ?
B3 O9 B2 125.2(2) . . ?
B7 O10 B5 118.9(2) . . ?
B5 O11 H11A 109.5 . . ?
B7 O12 B2 121.8(2) . . ?
B7 O12 Cd1 126.61(17) . . ?
B2 O12 Cd1 108.72(14) . . ?
B5 O13 B2 123.7(2) . . ?
C3 C1 C5 119.1(3) . . ?
C3 C1 H1A 120.5 . . ?
C5 C1 H1A 120.5 . . ?
N1 C2 C4 123.8(3) . . ?
N1 C2 H2A 118.1 . . ?
C4 C2 H2A 118.1 . . ?
N1 C3 C1 123.5(3) . . ?
N1 C3 H3A 118.2 . . ?
C1 C3 H3A 118.2 . . ?
C5 C4 C2 118.6(3) . . ?
C5 C4 H4A 120.7 . . ?
C2 C4 H4A 120.7 . . ?
C4 C5 C1 118.6(3) . . ?
C4 C5 H5A 120.7 . . ?
C1 C5 H5A 120.7 . . ?
C7 C6 C10 119.8(4) . . ?
C7 C6 H6A 120.1 . . ?
C10 C6 H6A 120.1 . . ?
C6 C7 N2 122.1(3) . . ?
C6 C7 H7A 119.0 . . ?
N2 C7 H7A 119.0 . . ?
C10 C8 C9 120.4(3) . . ?
C10 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
N2 C9 C8 117.7(4) . . ?
N2 C9 H9A 121.2 . . ?
C8 C9 H9A 121.2 . . ?
C6 C10 C8 119.3(4) . . ?
C6 C10 H10A 120.3 . . ?
C8 C10 H10A 120.3 . . ?
C3 N1 C2 116.4(3) . . ?
C3 N1 Cd1 122.0(2) . . ?
C2 N1 Cd1 121.5(2) . . ?
C7 N2 C9 120.8(4) . . ?
C7 N2 H2B 119.7 . . ?
C9 N2 H2B 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O6 0.85 2.53 3.384(3) 179.9 2_445
O2 H2D O11 0.82 2.10 2.806(3) 144.6 3_355
O11 H11A O4 0.82 1.95 2.751(3) 164.3 1_455

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.252
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1045113'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 B14 Cd N6 O26'
_chemical_formula_weight         938.17

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.669(3)
_cell_length_b                   10.432(3)
_cell_length_c                   10.894(3)
_cell_angle_alpha                64.464(9)
_cell_angle_beta                 83.035(15)
_cell_angle_gamma                77.581(14)
_cell_volume                     867.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2636
_cell_measurement_theta_min      2.0730
_cell_measurement_theta_max      27.5011

_exptl_crystal_description       flake
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             470
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9606
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5284
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         24.40
_reflns_number_total             2737
_reflns_number_gt                2600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.8293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2737
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.01450(10) Uani 1 2 d S . .
B1 B 0.3591(3) 0.6598(3) 0.1967(3) 0.0146(6) Uani 1 1 d . . .
B2 B 0.7717(4) 0.9200(3) 0.1942(3) 0.0185(7) Uani 1 1 d . . .
B3 B 0.7782(4) 0.7051(3) 0.3997(3) 0.0167(6) Uani 1 1 d . . .
B4 B 0.1852(4) 0.4906(3) 0.3595(3) 0.0176(7) Uani 1 1 d . . .
B5 B 0.6018(3) 0.7487(3) 0.2120(3) 0.0137(6) Uani 1 1 d . . .
B6 B 0.6099(4) 0.5969(3) 0.0846(3) 0.0182(6) Uani 1 1 d . . .
B7 B 0.0806(3) 0.6776(3) 0.1515(3) 0.0159(6) Uani 1 1 d . . .
O1 O 0.6840(2) 0.6700(2) 0.13183(19) 0.0192(4) Uani 1 1 d . . .
O2 O 0.8418(2) 1.0372(2) 0.12564(19) 0.0279(5) Uani 1 1 d . . .
H2B H 0.8013 1.0862 0.0515 0.042 Uiso 1 1 calc R . .
O3 O -0.0393(2) 0.74188(19) 0.06432(18) 0.0207(4) Uani 1 1 d . . .
H3F H -0.1183 0.7075 0.1005 0.031 Uiso 1 1 calc R . .
O4 O 0.6630(2) 0.66717(18) 0.35634(17) 0.0158(4) Uani 1 1 d . . .
O5 O 0.6983(2) 0.5399(3) 0.0020(2) 0.0380(6) Uani 1 1 d . . .
H5C H 0.6422 0.5058 -0.0272 0.057 Uiso 1 1 calc R . .
O6 O 0.8446(2) 0.6266(2) 0.52506(18) 0.0240(4) Uani 1 1 d . . .
O7 O 0.2104(2) 0.73914(18) 0.12618(18) 0.0179(4) Uani 1 1 d . . .
O8 O 0.8371(2) 0.8283(2) 0.31928(18) 0.0252(5) Uani 1 1 d . . .
O9 O 0.3205(2) 0.54385(19) 0.33462(18) 0.0173(4) Uani 1 1 d . . .
O10 O 0.6468(2) 0.89349(18) 0.15136(17) 0.0171(4) Uani 1 1 d . . .
O11 O 0.0671(2) 0.5518(2) 0.26707(18) 0.0220(4) Uani 1 1 d . . .
O12 O 0.4554(2) 0.5872(2) 0.11721(19) 0.0198(4) Uani 1 1 d . . .
O13 O 0.43478(19) 0.75848(18) 0.21699(18) 0.0155(4) Uani 1 1 d . . .
C1 C 0.6055(4) 0.2280(4) 0.4176(4) 0.0492(10) Uani 1 1 d . . .
H1A H 0.5090 0.1974 0.4469 0.059 Uiso 1 1 calc R . .
C2 C 0.7932(3) 0.3439(3) 0.3783(3) 0.0253(6) Uani 1 1 d . . .
H2A H 0.8536 0.4088 0.3756 0.030 Uiso 1 1 calc R . .
C3 C 0.9885(4) 0.2338(3) 0.2460(3) 0.0327(7) Uani 1 1 d . . .
H3A H 1.0341 0.3197 0.2185 0.039 Uiso 1 1 calc R . .
H3B H 0.9643 0.2280 0.1641 0.039 Uiso 1 1 calc R . .
C4 C 0.7222(5) 0.1718(5) 0.3518(5) 0.0612(13) Uani 1 1 d . . .
H4A H 0.7216 0.0958 0.3289 0.073 Uiso 1 1 calc R . .
C5 C 1.1085(4) 0.1030(4) 0.3238(3) 0.0400(8) Uani 1 1 d . . .
H5A H 1.0612 0.0175 0.3559 0.048 Uiso 1 1 calc R . .
H5B H 1.1377 0.1115 0.4029 0.048 Uiso 1 1 calc R . .
C6 C 1.2563(4) 0.0850(4) 0.2382(4) 0.0435(9) Uani 1 1 d . . .
H6A H 1.2872 0.1784 0.1861 0.052 Uiso 1 1 calc R . .
H6B H 1.3417 0.0222 0.2979 0.052 Uiso 1 1 calc R . .
N1 N 0.6503(3) 0.3364(2) 0.4348(2) 0.0221(5) Uani 1 1 d . . .
N2 N 0.8413(3) 0.2477(3) 0.3253(3) 0.0281(6) Uani 1 1 d . . .
N3 N 1.2328(3) 0.0230(3) 0.1433(3) 0.0359(7) Uani 1 1 d . . .
H3C H 1.3217 0.0152 0.0947 0.054 Uiso 1 1 calc R . .
H3D H 1.1553 0.0808 0.0877 0.054 Uiso 1 1 calc R . .
H3E H 1.2075 -0.0639 0.1908 0.054 Uiso 1 1 calc R . .


_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
Cd1 N1 2.231(2) . ?
Cd1 N1 2.231(2) 2_666 ?
Cd1 O9 2.3535(18) 2_666 ?
Cd1 O9 2.3535(18) . ?
Cd1 O4 2.3789(18) . ?
Cd1 O4 2.3789(18) 2_666 ?
B1 O13 1.436(3) . ?
B1 O12 1.463(3) . ?
B1 O7 1.473(4) . ?
B1 O9 1.522(3) . ?
B2 O10 1.353(4) . ?
B2 O2 1.358(4) . ?
B2 O8 1.387(4) . ?
B3 O4 1.350(4) . ?
B3 O8 1.372(3) . ?
B3 O6 1.375(4) . ?
B4 O9 1.353(4) . ?
B4 O6 1.369(3) 2_666 ?
B4 O11 1.373(4) . ?
B5 O13 1.426(3) . ?
B5 O1 1.470(3) . ?
B5 O10 1.483(3) . ?
B5 O4 1.527(3) . ?
B6 O12 1.357(4) . ?
B6 O5 1.359(4) . ?
B6 O1 1.374(4) . ?
B7 O3 1.349(4) . ?
B7 O7 1.356(3) . ?
B7 O11 1.388(3) . ?
O2 H2B 0.8200 . ?
O3 H3F 0.8200 . ?
O5 H5C 0.8200 . ?
O6 B4 1.369(3) 2_666 ?
C1 C4 1.346(5) . ?
C1 N1 1.362(4) . ?
C1 H1A 0.9300 . ?
C2 N1 1.317(4) . ?
C2 N2 1.332(3) . ?
C2 H2A 0.9300 . ?
C3 N2 1.469(4) . ?
C3 C5 1.506(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.364(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.518(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.487(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.000(1) . 2_666 ?
N1 Cd1 O9 92.23(8) . 2_666 ?
N1 Cd1 O9 87.77(8) 2_666 2_666 ?
N1 Cd1 O9 87.77(8) . . ?
N1 Cd1 O9 92.23(8) 2_666 . ?
O9 Cd1 O9 180.0 2_666 . ?
N1 Cd1 O4 87.89(8) . . ?
N1 Cd1 O4 92.11(8) 2_666 . ?
O9 Cd1 O4 82.79(6) 2_666 . ?
O9 Cd1 O4 97.21(6) . . ?
N1 Cd1 O4 92.11(8) . 2_666 ?
N1 Cd1 O4 87.89(8) 2_666 2_666 ?
O9 Cd1 O4 97.21(6) 2_666 2_666 ?
O9 Cd1 O4 82.79(6) . 2_666 ?
O4 Cd1 O4 180.000(1) . 2_666 ?
O13 B1 O12 113.8(2) . . ?
O13 B1 O7 109.0(2) . . ?
O12 B1 O7 108.4(2) . . ?
O13 B1 O9 109.1(2) . . ?
O12 B1 O9 107.7(2) . . ?
O7 B1 O9 108.6(2) . . ?
O10 B2 O2 125.3(3) . . ?
O10 B2 O8 121.4(2) . . ?
O2 B2 O8 113.3(2) . . ?
O4 B3 O8 121.2(2) . . ?
O4 B3 O6 123.8(2) . . ?
O8 B3 O6 115.0(2) . . ?
O9 B4 O6 123.8(3) . 2_666 ?
O9 B4 O11 121.1(2) . . ?
O6 B4 O11 115.1(2) 2_666 . ?
O13 B5 O1 112.1(2) . . ?
O13 B5 O10 111.8(2) . . ?
O1 B5 O10 107.5(2) . . ?
O13 B5 O4 109.2(2) . . ?
O1 B5 O4 107.6(2) . . ?
O10 B5 O4 108.5(2) . . ?
O12 B6 O5 123.0(3) . . ?
O12 B6 O1 120.6(2) . . ?
O5 B6 O1 116.4(2) . . ?
O3 B7 O7 119.3(2) . . ?
O3 B7 O11 119.5(2) . . ?
O7 B7 O11 121.2(2) . . ?
B6 O1 B5 123.2(2) . . ?
B2 O2 H2B 109.5 . . ?
B7 O3 H3F 109.5 . . ?
B3 O4 B5 122.7(2) . . ?
B3 O4 Cd1 124.88(16) . . ?
B5 O4 Cd1 111.46(14) . . ?
B6 O5 H5C 109.5 . . ?
B4 O6 B3 135.6(2) 2_666 . ?
B7 O7 B1 122.0(2) . . ?
B3 O8 B2 119.7(2) . . ?
B4 O9 B1 122.0(2) . . ?
B4 O9 Cd1 125.34(17) . . ?
B1 O9 Cd1 112.02(14) . . ?
B2 O10 B5 122.1(2) . . ?
B4 O11 B7 119.5(2) . . ?
B6 O12 B1 122.0(2) . . ?
B5 O13 B1 123.9(2) . . ?
C4 C1 N1 109.6(3) . . ?
C4 C1 H1A 125.2 . . ?
N1 C1 H1A 125.2 . . ?
N1 C2 N2 112.2(3) . . ?
N1 C2 H2A 123.9 . . ?
N2 C2 H2A 123.9 . . ?
N2 C3 C5 113.0(3) . . ?
N2 C3 H3A 109.0 . . ?
C5 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C5 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C1 C4 N2 106.9(3) . . ?
C1 C4 H4A 126.5 . . ?
N2 C4 H4A 126.5 . . ?
C3 C5 C6 112.5(3) . . ?
C3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N3 C6 C5 112.4(3) . . ?
N3 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C2 N1 C1 105.1(2) . . ?
C2 N1 Cd1 125.62(18) . . ?
C1 N1 Cd1 128.0(2) . . ?
C2 N2 C4 106.2(3) . . ?
C2 N2 C3 126.5(3) . . ?
C4 N2 C3 127.1(3) . . ?
C6 N3 H3C 109.5 . . ?
C6 N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
C6 N3 H3E 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2B O7 0.82 2.00 2.739(3) 149.4 2_675
O3 H3F O1 0.82 1.80 2.594(3) 162.9 1_455
O3 H3F O10 0.82 2.68 3.102(3) 113.9 1_455
O5 H5C O12 0.82 2.00 2.808(3) 168.8 2_665
N3 H3C O10 0.89 2.43 3.053(3) 127.5 2_765
N3 H3D O3 0.89 2.03 2.884(3) 159.1 2_665
N3 H3E O7 0.89 2.44 3.095(3) 131.0 1_645

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        24.40
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.065
