# Electronic Supplementary Material (ESI) for ChemComm.
# 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_BIF-80
_database_code_depnum_ccdc_archive 'CCDC 1472206'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H21 B Cd N9 O4'
_chemical_formula_sum            'C19 H21 B Cd N9 O4'
_chemical_formula_weight         562.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.562(3)
_cell_length_b                   8.839(3)
_cell_length_c                   16.904(5)
_cell_angle_alpha                82.238(7)
_cell_angle_beta                 89.592(7)
_cell_angle_gamma                78.252(4)
_cell_volume                     1240.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.3759
_cell_measurement_theta_max      27.5011
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             566.0
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15563
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5059
_reflns_number_total             5681
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.109
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0780P)²+4.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1486
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C3(H3A,H3B,H3C)
2.c Idealised tetrahedral OH refined as rotating group:
 O15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.24146(3) 0.67606(3) 0.787293(18) 0.02152(13) Uani 1 d . . .
N2 N 0.5048(4) 0.4664(5) 0.2240(2) 0.0263(8) Uani 1 d . . .
O3 O 0.2889(5) 0.6665(5) 0.6018(3) 0.0479(10) Uani 1 d . . .
N4 N 0.1347(4) 0.9246(4) 0.1545(2) 0.0234(8) Uani 1 d . . .
B5 B 0.1748(5) 0.7657(5) 0.1228(3) 0.0203(9) Uani 1 d . . .
N6 N 0.0226(4) 0.6985(4) 0.1176(2) 0.0219(7) Uani 1 d . . .
N7 N -0.0058(5) 0.1479(5) 0.1873(3) 0.0333(9) Uani 1 d . . .
N8 N 0.2466(4) 0.7800(4) 0.0390(2) 0.0212(7) Uani 1 d . . .
N11 N 0.1532(5) 0.4548(5) 0.8566(3) 0.0301(9) Uani 1 d . . .
N12 N 0.3197(5) 0.7181(5) 0.9189(2) 0.0284(8) Uani 1 d . . .
N14 N 0.3904(9) 0.1042(7) 0.6635(4) 0.0658(17) Uani 1 d . . .
O15 O 0.2973(6) 0.5644(8) 0.4669(3) 0.0661(15) Uani 1 d . . .
H15 H 0.3369 0.5867 0.5066 0.099 Uiso 1 calc . . GR
C16 C 0.0154(5) 0.4246(5) 0.8367(3) 0.0262(9) Uani 1 d . . .
H16 H -0.0495 0.4832 0.7949 0.031 Uiso 1 calc . . R
C17 C 0.2945(6) 0.6293(6) 0.2630(3) 0.0299(10) Uani 1 d . . .
H17 H 0.2193 0.6819 0.2950 0.036 Uiso 1 calc . . R
N18 N 0.2969(4) 0.6538(4) 0.1806(2) 0.0216(7) Uani 1 d . . .
C19 C 0.1604(6) 0.6258(6) 0.6189(3) 0.0323(11) Uani 1 d . . .
C20 C 0.2287(6) 0.6940(5) 0.9808(3) 0.0247(9) Uani 1 d . . .
H20 H 0.1594 0.6249 0.9840 0.030 Uiso 1 calc . . R
C21 C 0.2394(6) 0.0010(6) 0.1870(4) 0.0358(12) Uani 1 d . . .
H21 H 0.3491 -0.0336 0.1939 0.043 Uiso 1 calc . . R
C22 C 0.1029(6) 0.2497(5) 0.9366(3) 0.0285(10) Uani 1 d . . .
H22 H 0.1132 0.1657 0.9771 0.034 Uiso 1 calc . . R
C23 C 0.0767(6) 0.5625(6) 0.5569(3) 0.0284(10) Uani 1 d . . .
C24 C 0.3924(8) 0.9575(7) 0.6869(4) 0.0496(15) Uani 1 d . . .
H24 H 0.4438 0.8853 0.6551 0.060 Uiso 1 calc . . R
C25 C 0.4210(6) 0.5151(6) 0.2887(3) 0.0299(10) Uani 1 d . . .
H25 H 0.4472 0.4757 0.3419 0.036 Uiso 1 calc . . R
C26 C 0.0727(7) 0.4712(7) 0.4290(3) 0.0362(11) Uani 1 d . . .
H26 H 0.1221 0.4517 0.3812 0.043 Uiso 1 calc . . R
C27 C 0.4259(5) 0.5504(5) 0.1613(3) 0.0233(9) Uani 1 d . . .
H27 H 0.4556 0.5398 0.1090 0.028 Uiso 1 calc . . R
C28 C 0.1507(7) 0.5335(7) 0.4844(3) 0.0365(11) Uani 1 d . . .
C30 C 0.3594(6) 0.8647(6) 0.0114(3) 0.0307(10) Uani 1 d . . .
H30 H 0.3986 0.9352 0.0380 0.037 Uiso 1 calc . . R
C31 C 0.1512(7) 0.1362(6) 0.2072(4) 0.0398(13) Uani 1 d . . .
H31 H 0.1917 0.2096 0.2309 0.048 Uiso 1 calc . . R
C32 C -0.0102(6) 0.0203(5) 0.1565(3) 0.0288(10) Uani 1 d . . .
H32 H -0.1036 -0.0023 0.1378 0.035 Uiso 1 calc . . R
C33 C 0.4025(6) 0.8258(6) 0.9384(3) 0.0336(11) Uani 1 d . . .
H33 H 0.4770 0.8661 0.9062 0.040 Uiso 1 calc . . R
C35 C 0.2078(6) 0.3438(6) 0.9198(3) 0.0309(10) Uani 1 d . . .
H35 H 0.3036 0.3344 0.9474 0.037 Uiso 1 calc . . R
O36 O 0.0961(5) 0.6324(5) 0.6859(2) 0.0421(9) Uani 1 d . . .
O38 O 0.3316(6) 0.9088(5) 0.7474(3) 0.0510(11) Uani 1 d . . .
C39 C 0.3066(13) 0.2223(9) 0.7089(7) 0.090(3) Uani 1 d . . .
H39A H 0.1985 0.2564 0.6892 0.135 Uiso 1 calc . . GR
H39B H 0.3588 0.3094 0.7034 0.135 Uiso 1 calc . . GR
H39C H 0.3069 0.1794 0.7642 0.135 Uiso 1 calc . . GR
C3 C 0.464(2) 0.1609(16) 0.5915(7) 0.144(6) Uani 1 d . . .
H3A H 0.5518 0.0822 0.5791 0.215 Uiso 1 calc . . GR
H3B H 0.5011 0.2532 0.5993 0.215 Uiso 1 calc . . GR
H3C H 0.3867 0.1851 0.5483 0.215 Uiso 1 calc . . GR


_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 2.299(4) 2_666 ?
Cd1 N7 2.359(4) 2_566 ?
Cd1 N11 2.396(4) . ?
Cd1 N12 2.426(4) . ?
Cd1 O36 2.245(4) . ?
Cd1 O38 2.355(4) . ?
N2 Cd1 2.299(4) 2_666 ?
N2 C25 1.374(6) . ?
N2 C27 1.314(6) . ?
O3 C19 1.246(7) . ?
N4 B5 1.544(6) . ?
N4 C21 1.384(6) 1_565 ?
N4 C32 1.355(6) 1_565 ?
B5 N6 1.545(6) . ?
B5 N8 1.540(6) . ?
B5 N18 1.536(6) . ?
N6 C16 1.342(6) 2_566 ?
N6 C22 1.380(6) 2_566 ?
N7 Cd1 2.359(4) 2_566 ?
N7 C31 1.369(7) . ?
N7 C32 1.312(6) . ?
N8 C20 1.349(6) 1_554 ?
N8 C30 1.380(6) . ?
N11 C16 1.317(6) . ?
N11 C35 1.364(6) . ?
N12 C20 1.321(6) . ?
N12 C33 1.371(6) . ?
N14 C24 1.300(8) 1_545 ?
N14 C39 1.448(11) . ?
N14 C3 1.440(11) . ?
O15 C28 1.360(7) . ?
C16 N6 1.342(6) 2_566 ?
C17 N18 1.381(6) . ?
C17 C25 1.350(7) . ?
N18 C27 1.352(6) . ?
C19 C23 1.503(7) . ?
C19 O36 1.258(7) . ?
C20 N8 1.349(6) 1_556 ?
C21 N4 1.384(6) 1_545 ?
C21 C31 1.361(7) . ?
C22 N6 1.380(6) 2_566 ?
C22 C35 1.347(7) . ?
C23 C26 1.383(7) 2_566 ?
C23 C28 1.406(7) . ?
C24 N14 1.300(8) 1_565 ?
C24 O38 1.212(8) . ?
C26 C23 1.383(7) 2_566 ?
C26 C28 1.388(7) . ?
C30 C33 1.355(7) 1_554 ?
C32 N4 1.355(6) 1_545 ?
C33 C30 1.355(7) 1_556 ?

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 N7 168.86(15) 2_666 2_566 ?
N2 Cd1 N11 92.13(14) 2_666 . ?
N2 Cd1 N12 87.92(14) 2_666 . ?
N2 Cd1 O38 90.24(16) 2_666 . ?
N7 Cd1 N11 93.41(16) 2_566 . ?
N7 Cd1 N12 82.96(15) 2_566 . ?
N11 Cd1 N12 84.90(14) . . ?
O36 Cd1 N2 106.48(15) . 2_666 ?
O36 Cd1 N7 83.77(15) . 2_566 ?
O36 Cd1 N11 83.26(15) . . ?
O36 Cd1 N12 161.63(15) . . ?
O36 Cd1 O38 107.91(16) . . ?
O38 Cd1 N7 82.31(16) . 2_566 ?
O38 Cd1 N11 167.40(16) . . ?
O38 Cd1 N12 82.82(15) . . ?
C25 N2 Cd1 132.0(3) . 2_666 ?
C27 N2 Cd1 121.0(3) . 2_666 ?
C27 N2 C25 105.2(4) . . ?
C21 N4 B5 127.5(4) 1_565 . ?
C32 N4 B5 127.7(4) 1_565 . ?
C32 N4 C21 104.8(4) 1_565 1_565 ?
N4 B5 N6 110.3(3) . . ?
N8 B5 N4 111.7(4) . . ?
N8 B5 N6 108.0(4) . . ?
N18 B5 N4 108.2(4) . . ?
N18 B5 N6 109.7(3) . . ?
N18 B5 N8 108.9(3) . . ?
C16 N6 B5 127.9(4) 2_566 . ?
C16 N6 C22 104.7(4) 2_566 2_566 ?
C22 N6 B5 127.4(4) 2_566 . ?
C31 N7 Cd1 132.9(3) . 2_566 ?
C32 N7 Cd1 121.5(3) . 2_566 ?
C32 N7 C31 105.1(4) . . ?
C20 N8 B5 126.2(4) 1_554 . ?
C20 N8 C30 105.3(4) 1_554 . ?
C30 N8 B5 127.8(4) . . ?
C16 N11 Cd1 119.8(3) . . ?
C16 N11 C35 104.3(4) . . ?
C35 N11 Cd1 135.8(3) . . ?
C20 N12 Cd1 120.4(3) . . ?
C20 N12 C33 104.8(4) . . ?
C33 N12 Cd1 128.2(3) . . ?
C24 N14 C39 120.3(7) 1_545 . ?
C24 N14 C3 123.8(8) 1_545 . ?
C3 N14 C39 115.9(8) . . ?
N11 C16 N6 113.6(4) . 2_566 ?
C25 C17 N18 107.7(4) . . ?
C17 N18 B5 128.1(4) . . ?
C27 N18 B5 127.0(4) . . ?
C27 N18 C17 104.8(4) . . ?
O3 C19 C23 118.7(5) . . ?
O3 C19 O36 124.0(5) . . ?
O36 C19 C23 117.2(5) . . ?
N12 C20 N8 112.9(4) . 1_556 ?
C31 C21 N4 107.0(4) . 1_545 ?
C35 C22 N6 107.1(4) . 2_566 ?
C26 C23 C19 120.5(5) 2_566 . ?
C26 C23 C28 119.1(5) 2_566 . ?
C28 C23 C19 120.4(5) . . ?
O38 C24 N14 124.2(6) . 1_565 ?
C17 C25 N2 109.2(4) . . ?
C23 C26 C28 121.6(5) 2_566 . ?
N2 C27 N18 113.0(4) . . ?
O15 C28 C23 122.0(5) . . ?
O15 C28 C26 118.7(5) . . ?
C26 C28 C23 119.3(5) . . ?
C33 C30 N8 107.1(4) 1_554 . ?
C21 C31 N7 109.7(4) . . ?
N7 C32 N4 113.4(4) . 1_545 ?
C30 C33 N12 109.8(4) 1_556 . ?
C22 C35 N11 110.2(4) . . ?
C19 O36 Cd1 118.0(3) . . ?
C24 O38 Cd1 132.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_BIF-81
_database_code_depnum_ccdc_archive 'CCDC 1472383'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H31 B2 Cd3 N16 O12'
_chemical_formula_sum            'C42 H31 B2 Cd3 N16 O12'
_chemical_formula_weight         1310.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.187(10)
_cell_length_b                   14.002(4)
_cell_length_c                   27.657(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.228(6)
_cell_angle_gamma                90.00
_cell_volume                     9792(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12916
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5244
_cell_measurement_theta_min      2.0052
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5160.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37558
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -62.0000 - 118.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.6805
	          2theta: 27.8201
scan:
	Number of images: 280
	           Slice: -62.0000 - 78.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.6805
	          2theta: 27.8201
scan:
	Number of images: 160
	           Slice: -62.0000 - 18.0000
	     Image width: 0.5000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.6805
	          2theta: 27.8201
;
_diffrn_measurement_device       
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_number_total             11536
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0193
_diffrn_orient_matrix_UB_12      -0.0278
_diffrn_orient_matrix_UB_13      0.0205
_diffrn_orient_matrix_UB_21      -0.0623
_diffrn_orient_matrix_UB_22      -0.0295
_diffrn_orient_matrix_UB_23      0.0188
_diffrn_orient_matrix_UB_31      0.0098
_diffrn_orient_matrix_UB_32      -0.0335
_diffrn_orient_matrix_UB_33      -0.0202
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           80.0000
_diffrn_source_power             4.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9499
_reflns_number_total             11280
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         2.644
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+19.7227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1055
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C30(H30), C54(H54), C61(H61), C71(H71), C85(H85), C86(H86),
 C92(H92), C100(H100), C106(H106), C107(H107), C109(H109), C116(H116),
 C118(H118), C119(H119), C124(H124), C125(H125), C127(H127), C129(H129),
 C132(H132), C136(H136), C137(H137), C150(H150), C158(H158), C173(H173),
 C200(H200), C201(H201), C203(H203), C204(H204)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.199822(10) 0.631549(16) 0.152985(9) 0.02146(7) Uani 1 d . . .
Cd2 Cd 0.404500(10) 0.375017(18) 0.049775(10) 0.02616(8) Uani 1 d . . .
Cd3 Cd 0.124348(10) 0.463827(18) 0.220832(9) 0.02543(8) Uani 1 d . . .
O5 O 0.17927(10) 0.47081(16) 0.14634(10) 0.0281(5) Uani 1 d . . .
O4 O 0.34035(12) 0.5018(2) 0.11905(11) 0.0387(7) Uani 1 d . . .
O6 O 0.18460(11) 0.37369(18) 0.21237(11) 0.0355(6) Uani 1 d . . .
O1 O 0.31795(11) 0.10763(18) 0.27146(11) 0.0334(6) Uani 1 d . . .
O12 O 0.10371(13) 0.94904(19) -0.03093(11) 0.0439(7) Uani 1 d . . .
O7 O 0.10426(11) 0.66249(19) 0.09745(10) 0.0353(6) Uani 1 d . . .
O3 O 0.38598(13) 0.3684(2) 0.12425(13) 0.0463(8) Uani 1 d . . .
O10 O -0.05289(12) 0.6569(2) -0.18787(11) 0.0461(8) Uani 1 d . . .
O11 O 0.10242(16) 0.8817(2) -0.10414(14) 0.0578(10) Uani 1 d . . .
H11 H 0.1238 0.9226 -0.1022 0.087 Uiso 1 d . . R
O9 O -0.05728(11) 0.54126(18) -0.13678(10) 0.0356(6) Uani 1 d . . .
O8 O 0.06119(17) 0.5356(2) 0.05244(12) 0.0753(14) Uani 1 d . . .
O2 O 0.38485(13) 0.1185(2) 0.25161(13) 0.0451(8) Uani 1 d . . .
N20 N 0.10859(11) 1.0848(2) 0.11115(11) 0.0247(6) Uani 1 d . . .
N5 N 0.28566(12) 0.6150(2) 0.21293(12) 0.0280(6) Uani 1 d . . .
N3 N 0.31427(13) 0.3842(2) -0.00803(13) 0.0331(7) Uani 1 d . . .
N29 N 0.23037(12) 0.4329(2) -0.04515(11) 0.0262(6) Uani 1 d . . .
N6 N 0.19284(12) 0.7932(2) 0.15191(12) 0.0293(7) Uani 1 d . . .
N32 N 0.06881(12) 0.9670(2) 0.15102(11) 0.0257(6) Uani 1 d . . .
N40 N 0.13586(12) 0.4226(2) -0.06286(11) 0.0267(6) Uani 1 d . . .
N4 N 0.20305(14) 0.6131(2) 0.07204(12) 0.0309(7) Uani 1 d . . .
N46 N 0.19263(13) 0.5596(2) -0.00783(11) 0.0281(6) Uani 1 d . . .
N47 N 0.35110(12) 0.5609(2) 0.28800(11) 0.0257(6) Uani 1 d . . .
N7 N 0.08361(14) 1.1346(2) 0.02706(14) 0.0353(7) Uani 1 d . . .
N60 N 0.16344(12) 0.5516(2) -0.10775(12) 0.0267(6) Uani 1 d . . .
N68 N 0.15704(11) 0.9348(2) 0.15074(11) 0.0243(6) Uani 1 d . . .
N8 N -0.01266(13) 0.9081(3) 0.11247(12) 0.0343(7) Uani 1 d . . .
N2 N 0.13723(13) 0.5764(2) -0.19535(12) 0.0337(7) Uani 1 d . . .
N1 N 0.09590(14) 0.2895(2) -0.05661(14) 0.0391(8) Uani 1 d . . .
C1 C 0.06882(14) 0.7926(2) -0.05492(14) 0.0274(7) Uani 1 d . . .
C2 C 0.22414(16) 0.8626(3) 0.14536(18) 0.0350(9) Uani 1 d . . .
H2 H 0.2553 0.8516 0.1425 0.042 Uiso 1 calc . . R
C3 C 0.01123(18) 0.8795(4) 0.16522(18) 0.0470(11) Uani 1 d . . .
H3 H -0.0042 0.8416 0.1819 0.056 Uiso 1 calc . . R
C30 C 0.27247(13) 0.2784(2) 0.21360(12) 0.0222(6) Uani 1 d . . .
H30 H 0.2552 0.2493 0.2316 0.027 Uiso 1 calc . . R
C34 C 0.32494(14) 0.3669(2) 0.16114(13) 0.0228(7) Uani 1 d . . .
C50 C 0.31987(14) 0.2409(2) 0.21799(13) 0.0229(7) Uani 1 d . . .
C51 C 0.09391(15) 0.8828(2) -0.06233(15) 0.0295(8) Uani 1 d . . .
C54 C 0.02344(14) 0.6235(2) -0.04429(14) 0.0274(7) Uani 1 d . . .
H54 H 0.0090 0.5657 -0.0406 0.033 Uiso 1 calc . . R
C61 C 0.23478(17) 0.3570(3) -0.07506(15) 0.0348(9) Uani 1 d . . .
H61 H 0.2074 0.3302 -0.1053 0.042 Uiso 1 calc . . R
C69 C 0.06121(15) 0.6689(3) 0.00129(13) 0.0283(7) Uani 1 d . . .
C70 C 0.34284(15) 0.1511(2) 0.24974(13) 0.0262(7) Uani 1 d . . .
C71 C 0.03089(14) 0.7469(2) -0.10041(13) 0.0259(7) Uani 1 d . . .
H71 H 0.0215 0.7725 -0.1345 0.031 Uiso 1 calc . . R
C72 C 0.35338(15) 0.4152(3) 0.13283(14) 0.0290(7) Uani 1 d . . .
C76 C 0.20082(14) 0.4046(2) 0.17956(13) 0.0237(7) Uani 1 d . . .
C84 C -0.03637(14) 0.6185(2) -0.14298(13) 0.0251(7) Uani 1 d . . .
C85 C 0.06079(17) 0.9152(4) 0.18914(16) 0.0437(11) Uani 1 d . . .
H85 H 0.0851 0.9064 0.2249 0.052 Uiso 1 calc . . R
C86 C 0.02312(14) 0.9588(3) 0.10596(14) 0.0303(8) Uani 1 d . . .
H86 H 0.0175 0.9865 0.0733 0.036 Uiso 1 calc . . R
C92 C 0.34585(14) 0.2852(2) 0.19148(13) 0.0238(7) Uani 1 d . . .
H92 H 0.3774 0.2599 0.1941 0.029 Uiso 1 calc . . R
C100 C 0.16373(16) 0.5210(3) -0.15366(14) 0.0324(8) Uani 1 d . . .
H100 H 0.1811 0.4657 -0.1558 0.039 Uiso 1 calc . . R
C101 C 0.07690(16) 0.6243(3) 0.05517(15) 0.0336(8) Uani 1 d . . .
C106 C 0.05854(18) 0.3539(3) -0.0875(2) 0.0539(13) Uani 1 d . . .
H106 H 0.0222 0.3433 -0.1032 0.065 Uiso 1 calc . . R
C107 C 0.08288(14) 0.7549(2) -0.00404(14) 0.0284(7) Uani 1 d . . .
H107 H 0.1068 0.7871 0.0264 0.034 Uiso 1 calc . . R
C109 C 0.18272(14) 0.5463(2) 0.03522(13) 0.0251(7) Uani 1 d . . .
H109 H 0.1634 0.4949 0.0385 0.030 Uiso 1 calc . . R
C115 C 0.00711(14) 0.6633(2) -0.09493(13) 0.0244(7) Uani 1 d . . .
C116 C 0.20241(16) 0.9496(3) 0.14378(18) 0.0364(9) Uani 1 d . . .
H116 H 0.2154 1.0080 0.1390 0.044 Uiso 1 calc . . R
C118 C 0.27710(14) 0.4036(2) 0.15609(13) 0.0221(6) Uani 1 d . . .
H118 H 0.2627 0.4576 0.1351 0.027 Uiso 1 calc . . R
C119 C 0.1337(2) 0.6343(3) -0.12223(18) 0.0449(11) Uani 1 d . . .
H119 H 0.1258 0.6731 -0.0995 0.054 Uiso 1 calc . . R
C124 C 0.15366(14) 0.8398(2) 0.15504(14) 0.0260(7) Uani 1 d . . .
H124 H 0.1265 0.8100 0.1597 0.031 Uiso 1 calc . . R
C125 C 0.09803(16) 1.0614(3) 0.05999(14) 0.0314(8) Uani 1 d . . .
H125 H 0.1007 0.9995 0.0492 0.038 Uiso 1 calc . . R
C127 C 0.29865(14) 0.5655(3) 0.25744(14) 0.0276(7) Uani 1 d . . .
H127 H 0.2741 0.5368 0.2667 0.033 Uiso 1 calc . . R
C129 C 0.37258(18) 0.6133(4) 0.26057(18) 0.0523(13) Uani 1 d . . .
H129 H 0.4083 0.6255 0.2716 0.063 Uiso 1 calc . . R
C132 C 0.11834(19) 0.6486(3) -0.17536(17) 0.0422(10) Uani 1 d . . .
H132 H 0.0980 0.6997 -0.1953 0.051 Uiso 1 calc . . R
C136 C 0.28582(16) 0.3288(3) -0.05260(15) 0.0347(8) Uani 1 d . . .
H136 H 0.2996 0.2797 -0.0653 0.042 Uiso 1 calc . . R
C137 C 0.10082(19) 1.1818(3) 0.11014(17) 0.0426(10) Uani 1 d . . .
H137 H 0.1048 1.2199 0.1392 0.051 Uiso 1 calc . . R
C150 C 0.27985(15) 0.4444(3) -0.00542(14) 0.0312(8) Uani 1 d . . .
H150 H 0.2887 0.4908 0.0213 0.037 Uiso 1 calc . . R
C158 C 0.2230(2) 0.6408(3) 0.00401(19) 0.0606(16) Uani 1 d . . .
H158 H 0.2370 0.6688 -0.0174 0.073 Uiso 1 calc . . R
C173 C 0.14156(17) 0.3333(3) -0.04300(17) 0.0387(9) Uani 1 d . . .
H173 H 0.1742 0.3054 -0.0219 0.046 Uiso 1 calc . . R
C200 C 0.08201(18) 0.4352(3) -0.0920(2) 0.0523(12) Uani 1 d . . .
H200 H 0.0650 0.4895 -0.1112 0.063 Uiso 1 calc . . R
C201 C 0.2288(2) 0.6725(3) 0.05242(19) 0.0597(15) Uani 1 d . . .
H201 H 0.2476 0.7268 0.0698 0.072 Uiso 1 calc . . R
C203 C 0.33212(17) 0.6438(3) 0.21457(17) 0.0474(11) Uani 1 d . . .
H203 H 0.3356 0.6794 0.1880 0.057 Uiso 1 calc . . R
C204 C 0.0864(2) 1.2116(3) 0.05926(18) 0.0482(11) Uani 1 d . . .
H204 H 0.0794 1.2746 0.0476 0.058 Uiso 1 calc . . R
C209 C 0.25078(14) 0.3596(2) 0.18235(13) 0.0234(7) Uani 1 d . . .
B1 B 0.18059(17) 0.4921(3) -0.05560(15) 0.0257(8) Uani 1 d . . .
B89 B 0.12084(15) 1.0126(3) 0.15664(15) 0.0234(7) Uani 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 O5 2.311(2) . ?
Cd1 O1 2.378(3) 4 ?
Cd1 O7 2.479(3) . ?
Cd1 N5 2.261(3) . ?
Cd1 N6 2.271(3) . ?
Cd1 N4 2.295(3) . ?
Cd2 O12 2.508(3) 7_565 ?
Cd2 O3 2.340(3) . ?
Cd2 N3 2.334(3) . ?
Cd2 N7 2.297(3) 7_565 ?
Cd2 N8 2.257(3) 3_545 ?
Cd2 N1 2.312(3) 7 ?
Cd3 O6 2.210(3) . ?
Cd3 O1 2.537(3) 4 ?
Cd3 O10 2.474(3) 5_565 ?
Cd3 O9 2.258(3) 5_565 ?
Cd3 O2 2.348(3) 4 ?
Cd3 N2 2.254(3) 6_566 ?
Cd3 C84 2.719(4) 5_565 ?
O5 C76 1.256(4) . ?
O4 C72 1.275(5) . ?
O6 C76 1.260(4) . ?
O1 Cd1 2.378(3) 4_545 ?
O1 Cd3 2.537(3) 4_545 ?
O1 C70 1.264(4) . ?
O12 Cd2 2.508(3) 7_565 ?
O12 C51 1.216(4) . ?
O7 C101 1.205(4) . ?
O3 C72 1.234(5) . ?
O10 Cd3 2.474(3) 5_565 ?
O10 C84 1.239(4) . ?
O11 H11 0.8162 . ?
O11 C51 1.281(5) . ?
O9 Cd3 2.258(3) 5_565 ?
O9 C84 1.279(4) . ?
O8 C101 1.310(5) . ?
O2 Cd3 2.348(3) 4_545 ?
O2 C70 1.248(5) . ?
N20 C125 1.351(4) . ?
N20 C137 1.374(5) . ?
N20 B89 1.530(5) . ?
N5 C127 1.315(4) . ?
N5 C203 1.352(5) . ?
N3 C136 1.375(5) . ?
N3 C150 1.312(5) . ?
N29 C61 1.386(4) . ?
N29 C150 1.351(5) . ?
N29 B1 1.542(5) . ?
N6 C2 1.378(5) . ?
N6 C124 1.318(5) . ?
N32 C85 1.378(5) . ?
N32 C86 1.344(5) . ?
N32 B89 1.543(5) . ?
N40 C173 1.346(5) . ?
N40 C200 1.380(5) . ?
N40 B1 1.534(5) . ?
N4 C109 1.313(4) . ?
N4 C201 1.364(5) . ?
N46 C109 1.351(4) . ?
N46 C158 1.372(5) . ?
N46 B1 1.536(5) . ?
N47 C127 1.342(5) . ?
N47 C129 1.374(5) . ?
N47 B89 1.535(5) 4_545 ?
N7 Cd2 2.297(3) 7_565 ?
N7 C125 1.311(5) . ?
N7 C204 1.379(5) . ?
N60 C100 1.344(4) . ?
N60 C119 1.380(5) . ?
N60 B1 1.547(5) . ?
N68 C116 1.390(5) . ?
N68 C124 1.342(4) . ?
N68 B89 1.550(5) . ?
N8 Cd2 2.257(3) 3_455 ?
N8 C3 1.369(5) . ?
N8 C86 1.309(5) . ?
N2 Cd3 2.254(3) 6_565 ?
N2 C100 1.315(5) . ?
N2 C132 1.368(5) . ?
N1 Cd2 2.312(3) 7 ?
N1 C106 1.362(6) . ?
N1 C173 1.321(5) . ?
C1 C51 1.505(4) . ?
C1 C71 1.395(5) . ?
C1 C107 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C116 1.355(5) . ?
C3 H3 0.9300 . ?
C3 C85 1.350(6) . ?
C30 H30 0.9300 . ?
C30 C50 1.390(5) . ?
C30 C209 1.394(4) . ?
C34 C72 1.506(4) . ?
C34 C92 1.387(5) . ?
C34 C118 1.391(5) . ?
C50 C70 1.506(4) . ?
C50 C92 1.390(4) . ?
C54 H54 0.9300 . ?
C54 C69 1.393(5) . ?
C54 C115 1.384(5) . ?
C61 H61 0.9300 . ?
C61 C136 1.350(6) . ?
C69 C101 1.491(5) . ?
C69 C107 1.387(5) . ?
C71 H71 0.9300 . ?
C71 C115 1.390(5) . ?
C76 C209 1.514(5) . ?
C84 Cd3 2.719(4) 5_565 ?
C84 C115 1.491(5) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C92 H92 0.9300 . ?
C100 H100 0.9300 . ?
C106 H106 0.9300 . ?
C106 C200 1.350(6) . ?
C107 H107 0.9300 . ?
C109 H109 0.9300 . ?
C116 H116 0.9300 . ?
C118 H118 0.9300 . ?
C118 C209 1.391(4) . ?
C119 H119 0.9300 . ?
C119 C132 1.351(6) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C127 H127 0.9300 . ?
C129 H129 0.9300 . ?
C129 C203 1.349(6) . ?
C132 H132 0.9300 . ?
C136 H136 0.9300 . ?
C137 H137 0.9300 . ?
C137 C204 1.347(6) . ?
C150 H150 0.9300 . ?
C158 H158 0.9300 . ?
C158 C201 1.350(6) . ?
C173 H173 0.9300 . ?
C200 H200 0.9300 . ?
C201 H201 0.9300 . ?
C203 H203 0.9300 . ?
C204 H204 0.9300 . ?
B89 N47 1.535(5) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O1 77.87(9) . 4 ?
O5 Cd1 O7 87.44(9) . . ?
O1 Cd1 O7 88.62(10) 4 . ?
N5 Cd1 O5 96.19(10) . . ?
N5 Cd1 O1 85.06(11) . 4 ?
N5 Cd1 O7 171.88(10) . . ?
N5 Cd1 N6 99.81(11) . . ?
N5 Cd1 N4 102.29(12) . . ?
N6 Cd1 O5 162.24(10) . . ?
N6 Cd1 O1 95.81(10) . 4 ?
N6 Cd1 O7 75.74(10) . . ?
N6 Cd1 N4 98.05(11) . . ?
N4 Cd1 O5 85.95(9) . . ?
N4 Cd1 O1 162.92(10) . 4 ?
N4 Cd1 O7 85.18(11) . . ?
O3 Cd2 O12 100.70(10) . 7_565 ?
N3 Cd2 O12 80.28(11) . 7_565 ?
N3 Cd2 O3 90.32(12) . . ?
N7 Cd2 O12 84.43(10) 7_565 7_565 ?
N7 Cd2 O3 173.09(12) 7_565 . ?
N7 Cd2 N3 85.98(12) 7_565 . ?
N7 Cd2 N1 91.45(12) 7_565 7 ?
N8 Cd2 O12 85.81(12) 3_545 7_565 ?
N8 Cd2 O3 83.64(12) 3_545 . ?
N8 Cd2 N3 163.56(12) 3_545 . ?
N8 Cd2 N7 101.44(12) 3_545 7_565 ?
N8 Cd2 N1 100.52(13) 3_545 7 ?
N1 Cd2 O12 173.05(11) 7 7_565 ?
N1 Cd2 O3 82.97(11) 7 . ?
N1 Cd2 N3 93.86(12) 7 . ?
O6 Cd3 O1 88.17(10) . 4 ?
O6 Cd3 O10 96.29(12) . 5_565 ?
O6 Cd3 O9 101.89(11) . 5_565 ?
O6 Cd3 O2 139.59(11) . 4 ?
O6 Cd3 N2 100.62(11) . 6_566 ?
O6 Cd3 C84 98.56(11) . 5_565 ?
O1 Cd3 C84 136.82(9) 4 5_565 ?
O10 Cd3 O1 163.79(9) 5_565 4 ?
O10 Cd3 C84 27.09(9) 5_565 5_565 ?
O9 Cd3 O1 109.00(9) 5_565 4 ?
O9 Cd3 O10 54.85(9) 5_565 5_565 ?
O9 Cd3 O2 101.59(11) 5_565 4 ?
O9 Cd3 C84 27.85(9) 5_565 5_565 ?
O2 Cd3 O1 53.08(9) 4 4 ?
O2 Cd3 O10 124.12(11) 4 5_565 ?
O2 Cd3 C84 117.07(11) 4 5_565 ?
N2 Cd3 O1 107.81(10) 6_566 4 ?
N2 Cd3 O10 86.74(11) 6_566 5_565 ?
N2 Cd3 O9 137.06(11) 6_566 5_565 ?
N2 Cd3 O2 83.53(12) 6_566 4 ?
N2 Cd3 C84 112.62(11) 6_566 5_565 ?
C76 O5 Cd1 129.6(2) . . ?
C76 O6 Cd3 114.9(2) . . ?
Cd1 O1 Cd3 114.46(10) 4_545 4_545 ?
C70 O1 Cd1 136.6(2) . 4_545 ?
C70 O1 Cd3 87.3(2) . 4_545 ?
C51 O12 Cd2 129.0(2) . 7_565 ?
C101 O7 Cd1 125.3(3) . . ?
C72 O3 Cd2 128.5(2) . . ?
C84 O10 Cd3 87.5(2) . 5_565 ?
C51 O11 H11 111.1 . . ?
C84 O9 Cd3 96.6(2) . 5_565 ?
C70 O2 Cd3 96.4(2) . 4_545 ?
C125 N20 C137 105.0(3) . . ?
C125 N20 B89 124.5(3) . . ?
C137 N20 B89 130.2(3) . . ?
C127 N5 Cd1 120.3(2) . . ?
C127 N5 C203 105.1(3) . . ?
C203 N5 Cd1 134.5(3) . . ?
C136 N3 Cd2 127.6(3) . . ?
C150 N3 Cd2 127.3(3) . . ?
C150 N3 C136 105.1(3) . . ?
C61 N29 B1 127.9(3) . . ?
C150 N29 C61 104.1(3) . . ?
C150 N29 B1 128.0(3) . . ?
C2 N6 Cd1 130.4(2) . . ?
C124 N6 Cd1 124.3(2) . . ?
C124 N6 C2 105.2(3) . . ?
C85 N32 B89 127.6(3) . . ?
C86 N32 C85 104.5(3) . . ?
C86 N32 B89 127.4(3) . . ?
C173 N40 C200 105.0(3) . . ?
C173 N40 B1 126.3(3) . . ?
C200 N40 B1 128.6(3) . . ?
C109 N4 Cd1 130.1(2) . . ?
C109 N4 C201 104.6(3) . . ?
C201 N4 Cd1 125.2(3) . . ?
C109 N46 C158 104.7(3) . . ?
C109 N46 B1 128.3(3) . . ?
C158 N46 B1 126.4(3) . . ?
C127 N47 C129 105.0(3) . . ?
C127 N47 B89 126.0(3) . 4_545 ?
C129 N47 B89 128.9(3) . 4_545 ?
C125 N7 Cd2 118.0(3) . 7_565 ?
C125 N7 C204 104.6(3) . . ?
C204 N7 Cd2 130.8(3) . 7_565 ?
C100 N60 C119 104.5(3) . . ?
C100 N60 B1 125.4(3) . . ?
C119 N60 B1 128.5(3) . . ?
C116 N68 B89 126.8(3) . . ?
C124 N68 C116 105.4(3) . . ?
C124 N68 B89 127.7(3) . . ?
C3 N8 Cd2 127.8(3) . 3_455 ?
C86 N8 Cd2 127.2(3) . 3_455 ?
C86 N8 C3 105.0(3) . . ?
C100 N2 Cd3 121.7(3) . 6_565 ?
C100 N2 C132 104.7(3) . . ?
C132 N2 Cd3 133.3(3) . 6_565 ?
C106 N1 Cd2 132.8(3) . 7 ?
C173 N1 Cd2 118.6(3) . 7 ?
C173 N1 C106 104.9(3) . . ?
C71 C1 C51 118.7(3) . . ?
C107 C1 C51 121.1(3) . . ?
C107 C1 C71 120.1(3) . . ?
N6 C2 H2 125.3 . . ?
C116 C2 N6 109.4(3) . . ?
C116 C2 H2 125.3 . . ?
N8 C3 H3 125.4 . . ?
C85 C3 N8 109.2(4) . . ?
C85 C3 H3 125.4 . . ?
C50 C30 H30 119.9 . . ?
C50 C30 C209 120.2(3) . . ?
C209 C30 H30 119.9 . . ?
C92 C34 C72 120.2(3) . . ?
C92 C34 C118 119.9(3) . . ?
C118 C34 C72 119.8(3) . . ?
C30 C50 C70 121.0(3) . . ?
C30 C50 C92 119.7(3) . . ?
C92 C50 C70 119.3(3) . . ?
O12 C51 O11 125.5(3) . . ?
O12 C51 C1 121.0(3) . . ?
O11 C51 C1 113.6(3) . . ?
C69 C54 H54 119.6 . . ?
C115 C54 H54 119.6 . . ?
C115 C54 C69 120.7(3) . . ?
N29 C61 H61 126.0 . . ?
C136 C61 N29 108.0(3) . . ?
C136 C61 H61 126.0 . . ?
C54 C69 C101 118.9(3) . . ?
C107 C69 C54 119.8(3) . . ?
C107 C69 C101 121.3(3) . . ?
O1 C70 C50 119.6(3) . . ?
O2 C70 O1 121.3(3) . . ?
O2 C70 C50 119.0(3) . . ?
C1 C71 H71 119.9 . . ?
C115 C71 C1 120.1(3) . . ?
C115 C71 H71 119.9 . . ?
O4 C72 C34 115.7(3) . . ?
O3 C72 O4 126.0(3) . . ?
O3 C72 C34 118.3(3) . . ?
O5 C76 O6 124.6(3) . . ?
O5 C76 C209 118.9(3) . . ?
O6 C76 C209 116.4(3) . . ?
O10 C84 Cd3 65.4(2) . 5_565 ?
O10 C84 O9 120.6(3) . . ?
O10 C84 C115 120.5(3) . . ?
O9 C84 Cd3 55.58(17) . 5_565 ?
O9 C84 C115 118.9(3) . . ?
C115 C84 Cd3 170.8(2) . 5_565 ?
N32 C85 H85 126.1 . . ?
C3 C85 N32 107.7(3) . . ?
C3 C85 H85 126.1 . . ?
N32 C86 H86 123.2 . . ?
N8 C86 N32 113.5(3) . . ?
N8 C86 H86 123.2 . . ?
C34 C92 C50 120.3(3) . . ?
C34 C92 H92 119.8 . . ?
C50 C92 H92 119.8 . . ?
N60 C100 H100 123.2 . . ?
N2 C100 N60 113.7(3) . . ?
N2 C100 H100 123.2 . . ?
O7 C101 O8 122.2(4) . . ?
O7 C101 C69 124.3(3) . . ?
O8 C101 C69 113.4(3) . . ?
N1 C106 H106 125.0 . . ?
C200 C106 N1 109.9(4) . . ?
C200 C106 H106 125.0 . . ?
C1 C107 H107 120.1 . . ?
C69 C107 C1 119.8(3) . . ?
C69 C107 H107 120.1 . . ?
N4 C109 N46 113.3(3) . . ?
N4 C109 H109 123.4 . . ?
N46 C109 H109 123.4 . . ?
C54 C115 C71 119.3(3) . . ?
C54 C115 C84 120.5(3) . . ?
C71 C115 C84 120.2(3) . . ?
N68 C116 H116 126.5 . . ?
C2 C116 N68 107.0(3) . . ?
C2 C116 H116 126.5 . . ?
C34 C118 H118 120.0 . . ?
C209 C118 C34 120.1(3) . . ?
C209 C118 H118 120.0 . . ?
N60 C119 H119 126.2 . . ?
C132 C119 N60 107.6(4) . . ?
C132 C119 H119 126.2 . . ?
N6 C124 N68 113.0(3) . . ?
N6 C124 H124 123.5 . . ?
N68 C124 H124 123.5 . . ?
N20 C125 H125 123.4 . . ?
N7 C125 N20 113.2(3) . . ?
N7 C125 H125 123.4 . . ?
N5 C127 N47 112.9(3) . . ?
N5 C127 H127 123.6 . . ?
N47 C127 H127 123.6 . . ?
N47 C129 H129 126.4 . . ?
C203 C129 N47 107.1(4) . . ?
C203 C129 H129 126.4 . . ?
N2 C132 H132 125.2 . . ?
C119 C132 N2 109.5(4) . . ?
C119 C132 H132 125.2 . . ?
N3 C136 H136 125.4 . . ?
C61 C136 N3 109.2(3) . . ?
C61 C136 H136 125.4 . . ?
N20 C137 H137 126.3 . . ?
C204 C137 N20 107.4(3) . . ?
C204 C137 H137 126.3 . . ?
N3 C150 N29 113.7(3) . . ?
N3 C150 H150 123.2 . . ?
N29 C150 H150 123.2 . . ?
N46 C158 H158 126.3 . . ?
C201 C158 N46 107.4(4) . . ?
C201 C158 H158 126.3 . . ?
N40 C173 H173 123.6 . . ?
N1 C173 N40 112.9(4) . . ?
N1 C173 H173 123.6 . . ?
N40 C200 H200 126.4 . . ?
C106 C200 N40 107.2(4) . . ?
C106 C200 H200 126.4 . . ?
N4 C201 H201 125.0 . . ?
C158 C201 N4 110.0(4) . . ?
C158 C201 H201 125.0 . . ?
N5 C203 H203 125.1 . . ?
C129 C203 N5 109.9(4) . . ?
C129 C203 H203 125.1 . . ?
N7 C204 H204 125.2 . . ?
C137 C204 N7 109.7(4) . . ?
C137 C204 H204 125.2 . . ?
C30 C209 C76 121.0(3) . . ?
C118 C209 C30 119.7(3) . . ?
C118 C209 C76 119.2(3) . . ?
N29 B1 N60 110.3(3) . . ?
N40 B1 N29 108.1(3) . . ?
N40 B1 N46 111.1(3) . . ?
N40 B1 N60 108.6(3) . . ?
N46 B1 N29 109.4(3) . . ?
N46 B1 N60 109.2(3) . . ?
N20 B89 N32 109.4(3) . . ?
N20 B89 N47 111.0(3) . 4 ?
N20 B89 N68 107.3(3) . . ?
N32 B89 N68 109.8(3) . . ?
N47 B89 N32 109.3(3) 4 . ?
N47 B89 N68 110.0(3) 4 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O5 C76 O6 96.7(4) . . . . ?
Cd1 O5 C76 C209 -81.4(4) . . . . ?
Cd1 O1 C70 O2 110.1(4) 4_545 . . . ?
Cd1 O1 C70 C50 -73.8(4) 4_545 . . . ?
Cd1 O7 C101 O8 74.0(5) . . . . ?
Cd1 O7 C101 C69 -100.9(4) . . . . ?
Cd1 N5 C127 N47 178.6(2) . . . . ?
Cd1 N5 C203 C129 -179.5(3) . . . . ?
Cd1 N6 C2 C116 175.7(3) . . . . ?
Cd1 N6 C124 N68 -176.7(2) . . . . ?
Cd1 N4 C109 N46 179.6(3) . . . . ?
Cd1 N4 C201 C158 179.7(4) . . . . ?
Cd2 O12 C51 O11 37.2(6) 7_565 . . . ?
Cd2 O12 C51 C1 -141.7(3) 7_565 . . . ?
Cd2 O3 C72 O4 -34.7(6) . . . . ?
Cd2 O3 C72 C34 144.0(3) . . . . ?
Cd2 N3 C136 C61 -179.8(3) . . . . ?
Cd2 N3 C150 N29 179.2(2) . . . . ?
Cd2 N7 C125 N20 156.3(3) 7_565 . . . ?
Cd2 N7 C204 C137 -151.8(3) 7_565 . . . ?
Cd2 N8 C3 C85 -179.5(3) 3_455 . . . ?
Cd2 N8 C86 N32 179.3(3) 3_455 . . . ?
Cd2 N1 C106 C200 -157.4(4) 7 . . . ?
Cd2 N1 C173 N40 161.8(3) 7 . . . ?
Cd3 O6 C76 O5 -12.6(5) . . . . ?
Cd3 O6 C76 C209 165.6(2) . . . . ?
Cd3 O1 C70 O2 -13.5(4) 4_545 . . . ?
Cd3 O1 C70 C50 162.7(3) 4_545 . . . ?
Cd3 O10 C84 O9 6.1(4) 5_565 . . . ?
Cd3 O10 C84 C115 -171.9(3) 5_565 . . . ?
Cd3 O9 C84 O10 -6.7(4) 5_565 . . . ?
Cd3 O9 C84 C115 171.3(3) 5_565 . . . ?
Cd3 O2 C70 O1 14.7(4) 4_545 . . . ?
Cd3 O2 C70 C50 -161.5(3) 4_545 . . . ?
Cd3 N2 C100 N60 -174.2(3) 6_565 . . . ?
Cd3 N2 C132 C119 173.1(3) 6_565 . . . ?
Cd3 C84 C115 C54 49.0(17) 5_565 . . . ?
Cd3 C84 C115 C71 -129.6(14) 5_565 . . . ?
O5 Cd1 O7 C101 -50.9(3) . . . . ?
O5 Cd1 N5 C127 -51.3(3) . . . . ?
O5 Cd1 N5 C203 126.7(4) . . . . ?
O5 Cd1 N6 C2 -156.0(3) . . . . ?
O5 Cd1 N6 C124 20.2(5) . . . . ?
O5 Cd1 N4 C109 19.7(3) . . . . ?
O5 Cd1 N4 C201 -159.2(4) . . . . ?
O5 C76 C209 C30 -172.0(3) . . . . ?
O5 C76 C209 C118 12.2(5) . . . . ?
O6 C76 C209 C30 9.7(5) . . . . ?
O6 C76 C209 C118 -166.0(3) . . . . ?
O1 Cd1 O5 C76 -58.7(3) 4 . . . ?
O1 Cd1 O7 C101 -128.8(3) 4 . . . ?
O1 Cd1 N5 C127 25.9(3) 4 . . . ?
O1 Cd1 N5 C203 -156.1(4) 4 . . . ?
O1 Cd1 N6 C2 136.0(3) 4 . . . ?
O1 Cd1 N6 C124 -47.8(3) 4 . . . ?
O1 Cd1 N4 C109 1.0(6) 4 . . . ?
O1 Cd1 N4 C201 -177.9(4) 4 . . . ?
O1 Cd3 O6 C76 -46.7(3) 4 . . . ?
O12 Cd2 O3 C72 38.0(4) 7_565 . . . ?
O12 Cd2 N3 C136 130.5(3) 7_565 . . . ?
O12 Cd2 N3 C150 -48.3(3) 7_565 . . . ?
O7 Cd1 O5 C76 -147.9(3) . . . . ?
O7 Cd1 N5 C127 64.9(8) . . . . ?
O7 Cd1 N5 C203 -117.1(7) . . . . ?
O7 Cd1 N6 C2 -136.9(4) . . . . ?
O7 Cd1 N6 C124 39.3(3) . . . . ?
O7 Cd1 N4 C109 -68.1(3) . . . . ?
O7 Cd1 N4 C201 113.0(4) . . . . ?
O3 Cd2 N3 C136 -128.7(3) . . . . ?
O3 Cd2 N3 C150 52.5(3) . . . . ?
O10 Cd3 O6 C76 117.7(3) 5_565 . . . ?
O10 C84 C115 C54 176.2(4) . . . . ?
O10 C84 C115 C71 -2.4(5) . . . . ?
O9 Cd3 O6 C76 62.3(3) 5_565 . . . ?
O9 C84 C115 C54 -1.8(5) . . . . ?
O9 C84 C115 C71 179.6(3) . . . . ?
O2 Cd3 O6 C76 -62.0(3) 4 . . . ?
N20 C137 C204 N7 1.4(6) . . . . ?
N5 Cd1 O5 C76 24.8(3) . . . . ?
N5 Cd1 O7 C101 -167.7(6) . . . . ?
N5 Cd1 N6 C2 50.1(4) . . . . ?
N5 Cd1 N6 C124 -133.7(3) . . . . ?
N5 Cd1 N4 C109 115.1(3) . . . . ?
N5 Cd1 N4 C201 -63.7(4) . . . . ?
N3 Cd2 O3 C72 -42.2(4) . . . . ?
N29 C61 C136 N3 1.1(5) . . . . ?
N6 Cd1 O5 C76 -129.4(4) . . . . ?
N6 Cd1 O7 C101 134.8(3) . . . . ?
N6 Cd1 N5 C127 121.0(3) . . . . ?
N6 Cd1 N5 C203 -61.1(4) . . . . ?
N6 Cd1 N4 C109 -142.9(3) . . . . ?
N6 Cd1 N4 C201 38.2(4) . . . . ?
N6 C2 C116 N68 1.4(5) . . . . ?
N4 Cd1 O5 C76 126.8(3) . . . . ?
N4 Cd1 O7 C101 35.3(3) . . . . ?
N4 Cd1 N5 C127 -138.5(3) . . . . ?
N4 Cd1 N5 C203 39.5(4) . . . . ?
N4 Cd1 N6 C2 -54.0(4) . . . . ?
N4 Cd1 N6 C124 122.2(3) . . . . ?
N46 C158 C201 N4 0.3(7) . . . . ?
N47 C129 C203 N5 2.0(6) . . . . ?
N7 Cd2 O3 C72 -99.7(10) 7_565 . . . ?
N7 Cd2 N3 C136 45.5(3) 7_565 . . . ?
N7 Cd2 N3 C150 -133.4(3) 7_565 . . . ?
N60 C119 C132 N2 0.5(5) . . . . ?
N8 Cd2 O3 C72 122.5(4) 3_545 . . . ?
N8 Cd2 N3 C136 163.2(3) 3_545 . . . ?
N8 Cd2 N3 C150 -15.7(6) 3_545 . . . ?
N8 C3 C85 N32 -0.3(6) . . . . ?
N2 Cd3 O6 C76 -154.5(3) 6_566 . . . ?
N1 Cd2 O3 C72 -136.0(4) 7 . . . ?
N1 Cd2 N3 C136 -45.7(3) 7 . . . ?
N1 Cd2 N3 C150 135.4(3) 7 . . . ?
N1 C106 C200 N40 -0.4(6) . . . . ?
C1 C71 C115 C54 -3.3(5) . . . . ?
C1 C71 C115 C84 175.3(3) . . . . ?
C2 N6 C124 N68 0.3(4) . . . . ?
C3 N8 C86 N32 -1.0(5) . . . . ?
C30 C50 C70 O1 2.0(5) . . . . ?
C30 C50 C70 O2 178.3(3) . . . . ?
C30 C50 C92 C34 0.6(5) . . . . ?
C34 C118 C209 C30 -0.2(5) . . . . ?
C34 C118 C209 C76 175.7(3) . . . . ?
C50 C30 C209 C76 -176.6(3) . . . . ?
C50 C30 C209 C118 -0.8(5) . . . . ?
C51 C1 C71 C115 179.8(3) . . . . ?
C51 C1 C107 C69 -176.5(3) . . . . ?
C54 C69 C101 O7 -170.9(4) . . . . ?
C54 C69 C101 O8 13.8(6) . . . . ?
C54 C69 C107 C1 -3.3(6) . . . . ?
C61 N29 C150 N3 0.5(4) . . . . ?
C61 N29 B1 N40 51.2(4) . . . . ?
C61 N29 B1 N46 172.3(3) . . . . ?
C61 N29 B1 N60 -67.5(4) . . . . ?
C69 C54 C115 C71 3.5(6) . . . . ?
C69 C54 C115 C84 -175.1(3) . . . . ?
C70 C50 C92 C34 178.8(3) . . . . ?
C71 C1 C51 O12 141.5(4) . . . . ?
C71 C1 C51 O11 -37.6(5) . . . . ?
C71 C1 C107 C69 3.5(6) . . . . ?
C72 C34 C92 C50 179.5(3) . . . . ?
C72 C34 C118 C209 -179.7(3) . . . . ?
C84 Cd3 O6 C76 90.5(3) 5_565 . . . ?
C85 N32 C86 N8 0.8(5) . . . . ?
C85 N32 B89 N20 -164.7(4) . . . . ?
C85 N32 B89 N47 -43.0(5) . . . 4 ?
C85 N32 B89 N68 77.8(5) . . . . ?
C86 N32 C85 C3 -0.3(5) . . . . ?
C86 N32 B89 N20 24.3(5) . . . . ?
C86 N32 B89 N47 146.0(3) . . . 4 ?
C86 N32 B89 N68 -93.2(4) . . . . ?
C86 N8 C3 C85 0.8(5) . . . . ?
C92 C34 C72 O4 -161.0(3) . . . . ?
C92 C34 C72 O3 20.2(5) . . . . ?
C92 C34 C118 C209 1.3(5) . . . . ?
C92 C50 C70 O1 -176.1(3) . . . . ?
C92 C50 C70 O2 0.1(5) . . . . ?
C100 N60 C119 C132 -0.3(5) . . . . ?
C100 N60 B1 N29 40.6(5) . . . . ?
C100 N60 B1 N40 -77.8(4) . . . . ?
C100 N60 B1 N46 160.9(3) . . . . ?
C100 N2 C132 C119 -0.4(5) . . . . ?
C101 C69 C107 C1 177.6(4) . . . . ?
C106 N1 C173 N40 0.6(5) . . . . ?
C107 C1 C51 O12 -38.6(6) . . . . ?
C107 C1 C51 O11 142.4(4) . . . . ?
C107 C1 C71 C115 -0.1(5) . . . . ?
C107 C69 C101 O7 8.2(7) . . . . ?
C107 C69 C101 O8 -167.1(4) . . . . ?
C109 N4 C201 C158 0.6(6) . . . . ?
C109 N46 C158 C201 -1.1(6) . . . . ?
C109 N46 B1 N29 -96.2(4) . . . . ?
C109 N46 B1 N40 23.1(5) . . . . ?
C109 N46 B1 N60 142.9(4) . . . . ?
C115 C54 C69 C101 178.9(4) . . . . ?
C115 C54 C69 C107 -0.2(6) . . . . ?
C116 N68 C124 N6 0.5(4) . . . . ?
C116 N68 B89 N20 48.8(4) . . . . ?
C116 N68 B89 N32 167.6(3) . . . . ?
C116 N68 B89 N47 -72.0(4) . . . 4 ?
C118 C34 C72 O4 20.0(5) . . . . ?
C118 C34 C72 O3 -158.8(3) . . . . ?
C118 C34 C92 C50 -1.5(5) . . . . ?
C119 N60 C100 N2 0.1(5) . . . . ?
C119 N60 B1 N29 -156.5(4) . . . . ?
C119 N60 B1 N40 85.1(5) . . . . ?
C119 N60 B1 N46 -36.2(5) . . . . ?
C124 N6 C2 C116 -1.0(4) . . . . ?
C124 N68 C116 C2 -1.1(4) . . . . ?
C124 N68 B89 N20 -136.3(3) . . . . ?
C124 N68 B89 N32 -17.5(5) . . . . ?
C124 N68 B89 N47 102.8(4) . . . 4 ?
C125 N20 C137 C204 -0.3(5) . . . . ?
C125 N20 B89 N32 -78.6(4) . . . . ?
C125 N20 B89 N47 160.7(3) . . . 4 ?
C125 N20 B89 N68 40.5(4) . . . . ?
C125 N7 C204 C137 -1.9(5) . . . . ?
C127 N5 C203 C129 -1.3(5) . . . . ?
C127 N47 C129 C203 -1.8(5) . . . . ?
C129 N47 C127 N5 1.1(4) . . . . ?
C132 N2 C100 N60 0.2(5) . . . . ?
C136 N3 C150 N29 0.1(4) . . . . ?
C137 N20 C125 N7 -1.0(5) . . . . ?
C137 N20 B89 N32 94.6(4) . . . . ?
C137 N20 B89 N47 -26.2(5) . . . 4 ?
C137 N20 B89 N68 -146.4(4) . . . . ?
C150 N3 C136 C61 -0.8(4) . . . . ?
C150 N29 C61 C136 -1.0(4) . . . . ?
C150 N29 B1 N40 -130.3(3) . . . . ?
C150 N29 B1 N46 -9.2(5) . . . . ?
C150 N29 B1 N60 111.0(4) . . . . ?
C158 N46 C109 N4 1.6(5) . . . . ?
C158 N46 B1 N29 73.4(5) . . . . ?
C158 N46 B1 N40 -167.3(4) . . . . ?
C158 N46 B1 N60 -47.5(6) . . . . ?
C173 N40 C200 C106 0.7(5) . . . . ?
C173 N40 B1 N29 25.0(5) . . . . ?
C173 N40 B1 N46 -95.1(4) . . . . ?
C173 N40 B1 N60 144.7(4) . . . . ?
C173 N1 C106 C200 -0.1(6) . . . . ?
C200 N40 C173 N1 -0.9(5) . . . . ?
C200 N40 B1 N29 -152.5(4) . . . . ?
C200 N40 B1 N46 87.4(5) . . . . ?
C200 N40 B1 N60 -32.7(5) . . . . ?
C201 N4 C109 N46 -1.4(5) . . . . ?
C203 N5 C127 N47 0.1(4) . . . . ?
C204 N7 C125 N20 1.8(5) . . . . ?
C209 C30 C50 C70 -177.5(3) . . . . ?
C209 C30 C50 C92 0.6(5) . . . . ?
B1 N29 C61 C136 177.8(3) . . . . ?
B1 N29 C150 N3 -178.3(3) . . . . ?
B1 N40 C173 N1 -178.8(3) . . . . ?
B1 N40 C200 C106 178.7(4) . . . . ?
B1 N46 C109 N4 173.0(4) . . . . ?
B1 N46 C158 C201 -172.7(4) . . . . ?
B1 N60 C100 N2 166.4(3) . . . . ?
B1 N60 C119 C132 -166.0(4) . . . . ?
B89 N20 C125 N7 173.6(3) . . . . ?
B89 N20 C137 C204 -174.4(4) . . . . ?
B89 N32 C85 C3 -172.9(4) . . . . ?
B89 N32 C86 N8 173.4(3) . . . . ?
B89 N47 C127 N5 177.2(3) 4_545 . . . ?
B89 N47 C129 C203 -177.8(4) 4_545 . . . ?
B89 N68 C116 C2 174.6(3) . . . . ?
B89 N68 C124 N6 -175.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
