# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_L3CoNO
_database_code_depnum_ccdc_archive 'CCDC 1534553'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H52 B Co N7 O'
_chemical_formula_moiety         'C30 H52 B Co N7 O'
_chemical_formula_weight         596.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.5351(9)
_cell_length_b                   17.2416(19)
_cell_length_c                   20.421(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.585(3)
_cell_angle_gamma                90.0000
_cell_volume                     3310.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8621
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    138
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284.00
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.978

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      138
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            53745
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7582
_reflns_number_gt                6062
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1105
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7582
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0602P)²+3.1729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.92
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71790(3) 0.26384(2) 0.29929(2) 0.01535(9) Uani 1 1 d . . . . .
O41 O 0.8132(5) 0.25136(17) 0.43675(12) 0.1004(12) Uani 1 1 d . . . . .
N11 N 0.84787(17) 0.26582(9) 0.22924(8) 0.0158(3) Uani 1 1 d . . . . .
N12 N 0.77474(17) 0.26697(9) 0.16492(7) 0.0146(3) Uani 1 1 d . . . . .
N21 N 0.59613(16) 0.17877(9) 0.24796(7) 0.0153(3) Uani 1 1 d . . . . .
N22 N 0.55270(16) 0.19621(9) 0.18185(7) 0.0146(3) Uani 1 1 d . . . . .
N31 N 0.60307(17) 0.35430(9) 0.25293(7) 0.0154(3) Uani 1 1 d . . . . .
N32 N 0.55989(16) 0.34278(9) 0.18587(7) 0.0142(3) Uani 1 1 d . . . . .
N41 N 0.7796(3) 0.25755(12) 0.38217(10) 0.0362(5) Uani 1 1 d . . . . .
C10 C 1.0900(2) 0.33299(13) 0.32996(10) 0.0245(4) Uani 1 1 d . . . . .
H10A H 1.1659 0.3316 0.3687 0.029 Uiso 1 1 calc R U . . .
H10B H 1.0979 0.3807 0.3048 0.029 Uiso 1 1 calc R U . . .
H10C H 0.9973 0.3317 0.3447 0.029 Uiso 1 1 calc R U . . .
C11 C 1.0929(2) 0.18729(13) 0.32510(11) 0.0264(5) Uani 1 1 d . . . . .
H11A H 1.1681 0.1866 0.3642 0.032 Uiso 1 1 calc R U . . .
H11B H 0.9998 0.1850 0.3394 0.032 Uiso 1 1 calc R U . . .
H11C H 1.1039 0.1424 0.2969 0.032 Uiso 1 1 calc R U . . .
C12 C 1.2496(2) 0.26526(14) 0.26344(11) 0.0273(5) Uani 1 1 d . . . . .
H12A H 1.3246 0.2647 0.3026 0.033 Uiso 1 1 calc R U . . .
H12B H 1.2603 0.2201 0.2356 0.033 Uiso 1 1 calc R U . . .
H12C H 1.2573 0.3128 0.2380 0.033 Uiso 1 1 calc R U . . .
C13 C 1.1036(2) 0.26255(11) 0.28553(10) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.9869(2) 0.26344(11) 0.22501(9) 0.0160(4) Uani 1 1 d . . . . .
C15 C 1.0032(2) 0.26201(11) 0.15817(10) 0.0182(4) Uani 1 1 d . . . . .
H15 H 1.0902 0.2598 0.1413 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8671(2) 0.26447(11) 0.12146(9) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.8216(2) 0.26954(11) 0.04731(9) 0.0185(4) Uani 1 1 d . . . . .
H17 H 0.7252 0.2455 0.0358 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8100(3) 0.35437(13) 0.02593(11) 0.0316(5) Uani 1 1 d . . . . .
H18A H 0.7804 0.3574 -0.0223 0.038 Uiso 1 1 calc R U . . .
H18B H 0.7396 0.3806 0.0480 0.038 Uiso 1 1 calc R U . . .
H18C H 0.9027 0.3797 0.0384 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9229(3) 0.22560(15) 0.01016(12) 0.0349(6) Uani 1 1 d . . . . .
H19A H 0.8900 0.2302 -0.0378 0.042 Uiso 1 1 calc R U . . .
H19B H 1.0186 0.2476 0.0214 0.042 Uiso 1 1 calc R U . . .
H19C H 0.9251 0.1708 0.0230 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7255(2) 0.05760(14) 0.34894(11) 0.0278(5) Uani 1 1 d . . . . .
H20A H 0.7713 0.1087 0.3534 0.033 Uiso 1 1 calc R U . . .
H20B H 0.7412 0.0313 0.3921 0.033 Uiso 1 1 calc R U . . .
H20C H 0.7664 0.0265 0.3166 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5015(3) 0.11459(17) 0.37724(12) 0.0385(6) Uani 1 1 d . . . . .
H21A H 0.5453 0.1661 0.3820 0.046 Uiso 1 1 calc R U . . .
H21B H 0.3987 0.1199 0.3628 0.046 Uiso 1 1 calc R U . . .
H21C H 0.5199 0.0875 0.4200 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4967(3) -0.01181(17) 0.31837(14) 0.0516(8) Uani 1 1 d . . . . .
H22A H 0.5140 -0.0382 0.3615 0.062 Uiso 1 1 calc R U . . .
H22B H 0.3940 -0.0061 0.3036 0.062 Uiso 1 1 calc R U . . .
H22C H 0.5374 -0.0425 0.2858 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5656(2) 0.06757(12) 0.32501(10) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.5396(2) 0.10913(11) 0.25848(9) 0.0172(4) Uani 1 1 d . . . . .
C25 C 0.4587(2) 0.08259(12) 0.19932(10) 0.0201(4) Uani 1 1 d . . . . .
H25 H 0.4067 0.0354 0.1930 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4693(2) 0.13857(11) 0.15181(9) 0.0166(4) Uani 1 1 d . . . . .
C27 C 0.4083(2) 0.13896(12) 0.07885(9) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.3919 0.1942 0.0647 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5124(2) 0.10358(14) 0.03797(11) 0.0294(5) Uani 1 1 d . . . . .
H28A H 0.4703 0.1045 -0.0092 0.035 Uiso 1 1 calc R U . . .
H28B H 0.6009 0.1336 0.0448 0.035 Uiso 1 1 calc R U . . .
H28C H 0.5329 0.0499 0.0521 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2657(3) 0.09726(17) 0.06560(12) 0.0386(6) Uani 1 1 d . . . . .
H29A H 0.2284 0.0983 0.0179 0.046 Uiso 1 1 calc R U . . .
H29B H 0.2783 0.0433 0.0806 0.046 Uiso 1 1 calc R U . . .
H29C H 0.1986 0.1233 0.0898 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4999(3) 0.41306(17) 0.38333(11) 0.0359(6) Uani 1 1 d . . . . .
H30A H 0.5179 0.4364 0.4277 0.043 Uiso 1 1 calc R U . . .
H30B H 0.3975 0.4138 0.3663 0.043 Uiso 1 1 calc R U . . .
H30C H 0.5340 0.3594 0.3859 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7382(2) 0.46036(14) 0.36387(11) 0.0284(5) Uani 1 1 d . . . . .
H31A H 0.7539 0.4838 0.4082 0.034 Uiso 1 1 calc R U . . .
H31B H 0.7745 0.4071 0.3667 0.034 Uiso 1 1 calc R U . . .
H31C H 0.7883 0.4907 0.3344 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5249(3) 0.54312(15) 0.33250(13) 0.0434(7) Uani 1 1 d . . . . .
H32A H 0.5428 0.5663 0.3769 0.052 Uiso 1 1 calc R U . . .
H32B H 0.5748 0.5730 0.3026 0.052 Uiso 1 1 calc R U . . .
H32C H 0.4225 0.5436 0.3155 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5788(2) 0.45962(12) 0.33626(10) 0.0206(4) Uani 1 1 d . . . . .
C34 C 0.5511(2) 0.42362(11) 0.26743(9) 0.0166(4) Uani 1 1 d . . . . .
C35 C 0.4729(2) 0.45586(11) 0.21001(9) 0.0185(4) Uani 1 1 d . . . . .
H35 H 0.4240 0.5041 0.2065 0.022 Uiso 1 1 calc R U . . .
C36 C 0.4807(2) 0.40383(11) 0.15928(9) 0.0163(4) Uani 1 1 d . . . . .
C37 C 0.4134(2) 0.40897(12) 0.08733(9) 0.0196(4) Uani 1 1 d . . . . .
H37 H 0.4808 0.3864 0.0598 0.023 Uiso 1 1 calc R U . . .
C38 C 0.2753(2) 0.36249(14) 0.07453(11) 0.0290(5) Uani 1 1 d . . . . .
H38A H 0.2330 0.3665 0.0275 0.035 Uiso 1 1 calc R U . . .
H38B H 0.2955 0.3080 0.0860 0.035 Uiso 1 1 calc R U . . .
H38C H 0.2087 0.3832 0.1019 0.035 Uiso 1 1 calc R U . . .
C39 C 0.3846(3) 0.49368(13) 0.06643(11) 0.0321(5) Uani 1 1 d . . . . .
H39A H 0.3409 0.4957 0.0195 0.039 Uiso 1 1 calc R U . . .
H39B H 0.3201 0.5170 0.0936 0.039 Uiso 1 1 calc R U . . .
H39C H 0.4745 0.5225 0.0729 0.039 Uiso 1 1 calc R U . . .
B1 B 0.6100(2) 0.26974(12) 0.15226(10) 0.0141(4) Uani 1 1 d . . . . .
H1 H 0.5743 0.2718 0.1034 0.017 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Co1 N41 1.700(2) . ?
Co1 N11 2.0430(16) . ?
Co1 N31 2.0452(16) . ?
Co1 N21 2.0476(16) . ?
O41 N41 1.112(3) . ?
N11 C14 1.343(3) . ?
N11 N12 1.381(2) . ?
N12 C16 1.351(2) . ?
N12 B1 1.549(3) . ?
N21 C24 1.348(3) . ?
N21 N22 1.378(2) . ?
N22 C26 1.354(2) . ?
N22 B1 1.543(3) . ?
N31 C34 1.345(2) . ?
N31 N32 1.377(2) . ?
N32 C36 1.355(2) . ?
N32 B1 1.547(3) . ?
C10 C13 1.535(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.541(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.507(3) . ?
C17 C18 1.525(3) . ?
C17 C19 1.525(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.531(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.545(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.515(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.507(3) . ?
C27 C29 1.522(3) . ?
C27 C28 1.527(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.541(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.531(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.519(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.505(3) . ?
C37 C38 1.526(3) . ?
C37 C39 1.533(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
B1 H1 1.0000 . ?

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
N41 Co1 N11 123.25(10) . . ?
N41 Co1 N31 125.40(9) . . ?
N11 Co1 N31 90.20(6) . . ?
N41 Co1 N21 122.46(8) . . ?
N11 Co1 N21 90.68(6) . . ?
N31 Co1 N21 95.45(6) . . ?
C14 N11 N12 106.66(15) . . ?
C14 N11 Co1 139.88(13) . . ?
N12 N11 Co1 113.40(11) . . ?
C16 N12 N11 110.06(15) . . ?
C16 N12 B1 130.17(15) . . ?
N11 N12 B1 119.76(14) . . ?
C24 N21 N22 106.72(15) . . ?
C24 N21 Co1 139.83(13) . . ?
N22 N21 Co1 113.43(11) . . ?
C26 N22 N21 109.99(15) . . ?
C26 N22 B1 130.17(15) . . ?
N21 N22 B1 119.65(14) . . ?
C34 N31 N32 106.67(15) . . ?
C34 N31 Co1 139.81(13) . . ?
N32 N31 Co1 113.50(11) . . ?
C36 N32 N31 109.93(15) . . ?
C36 N32 B1 130.32(15) . . ?
N31 N32 B1 119.67(14) . . ?
O41 N41 Co1 176.1(3) . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C12 109.78(17) . . ?
C14 C13 C10 110.48(16) . . ?
C12 C13 C10 108.69(17) . . ?
C14 C13 C11 109.35(16) . . ?
C12 C13 C11 108.83(17) . . ?
C10 C13 C11 109.68(17) . . ?
N11 C14 C15 109.54(16) . . ?
N11 C14 C13 123.04(17) . . ?
C15 C14 C13 127.43(18) . . ?
C16 C15 C14 106.31(17) . . ?
C16 C15 H15 126.8 . . ?
C14 C15 H15 126.8 . . ?
N12 C16 C15 107.43(16) . . ?
N12 C16 C17 123.23(16) . . ?
C15 C16 C17 129.21(17) . . ?
C16 C17 C18 109.78(16) . . ?
C16 C17 C19 111.76(17) . . ?
C18 C17 C19 110.83(18) . . ?
C16 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C24 110.02(18) . . ?
C22 C23 C20 108.7(2) . . ?
C24 C23 C20 110.11(17) . . ?
C22 C23 C21 108.7(2) . . ?
C24 C23 C21 110.22(18) . . ?
C20 C23 C21 109.02(18) . . ?
N21 C24 C25 109.37(17) . . ?
N21 C24 C23 123.55(17) . . ?
C25 C24 C23 127.07(18) . . ?
C26 C25 C24 106.46(17) . . ?
C26 C25 H25 126.8 . . ?
C24 C25 H25 126.8 . . ?
N22 C26 C25 107.46(16) . . ?
N22 C26 C27 123.08(17) . . ?
C25 C26 C27 129.42(18) . . ?
C26 C27 C29 111.11(18) . . ?
C26 C27 C28 111.08(17) . . ?
C29 C27 C28 110.93(18) . . ?
C26 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 H30A 109.5 . . ?
C33 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C33 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C32 109.50(17) . . ?
C34 C33 C31 110.68(17) . . ?
C32 C33 C31 108.43(19) . . ?
C34 C33 C30 109.67(17) . . ?
C32 C33 C30 109.1(2) . . ?
C31 C33 C30 109.43(18) . . ?
N31 C34 C35 109.50(17) . . ?
N31 C34 C33 123.57(17) . . ?
C35 C34 C33 126.92(18) . . ?
C36 C35 C34 106.46(17) . . ?
C36 C35 H35 126.8 . . ?
C34 C35 H35 126.8 . . ?
N32 C36 C35 107.44(16) . . ?
N32 C36 C37 123.75(17) . . ?
C35 C36 C37 128.79(18) . . ?
C36 C37 C38 110.60(17) . . ?
C36 C37 C39 110.81(17) . . ?
C38 C37 C39 110.08(18) . . ?
C36 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C39 C37 H37 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N22 B1 N32 109.83(15) . . ?
N22 B1 N12 108.95(15) . . ?
N32 B1 N12 109.31(15) . . ?
N22 B1 H1 109.6 . . ?
N32 B1 H1 109.6 . . ?
N12 B1 H1 109.6 . . ?

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
C14 N11 N12 C16 0.7(2) . . . . ?
Co1 N11 N12 C16 -177.06(12) . . . . ?
C14 N11 N12 B1 179.99(16) . . . . ?
Co1 N11 N12 B1 2.3(2) . . . . ?
C24 N21 N22 C26 0.5(2) . . . . ?
Co1 N21 N22 C26 -178.09(12) . . . . ?
C24 N21 N22 B1 -174.91(16) . . . . ?
Co1 N21 N22 B1 6.5(2) . . . . ?
C34 N31 N32 C36 -0.7(2) . . . . ?
Co1 N31 N32 C36 177.93(12) . . . . ?
C34 N31 N32 B1 176.40(16) . . . . ?
Co1 N31 N32 B1 -4.9(2) . . . . ?
N12 N11 C14 C15 -0.8(2) . . . . ?
Co1 N11 C14 C15 175.98(15) . . . . ?
N12 N11 C14 C13 179.22(17) . . . . ?
Co1 N11 C14 C13 -4.0(3) . . . . ?
C12 C13 C14 N11 -176.22(18) . . . . ?
C10 C13 C14 N11 -56.4(2) . . . . ?
C11 C13 C14 N11 64.4(2) . . . . ?
C12 C13 C14 C15 3.8(3) . . . . ?
C10 C13 C14 C15 123.7(2) . . . . ?
C11 C13 C14 C15 -115.5(2) . . . . ?
N11 C14 C15 C16 0.6(2) . . . . ?
C13 C14 C15 C16 -179.39(18) . . . . ?
N11 N12 C16 C15 -0.3(2) . . . . ?
B1 N12 C16 C15 -179.50(18) . . . . ?
N11 N12 C16 C17 -176.36(16) . . . . ?
B1 N12 C16 C17 4.4(3) . . . . ?
C14 C15 C16 N12 -0.2(2) . . . . ?
C14 C15 C16 C17 175.57(19) . . . . ?
N12 C16 C17 C18 86.2(2) . . . . ?
C15 C16 C17 C18 -89.0(3) . . . . ?
N12 C16 C17 C19 -150.4(2) . . . . ?
C15 C16 C17 C19 34.4(3) . . . . ?
N22 N21 C24 C25 -0.8(2) . . . . ?
Co1 N21 C24 C25 177.31(15) . . . . ?
N22 N21 C24 C23 178.12(17) . . . . ?
Co1 N21 C24 C23 -3.8(3) . . . . ?
C22 C23 C24 N21 -175.4(2) . . . . ?
C20 C23 C24 N21 -55.6(3) . . . . ?
C21 C23 C24 N21 64.7(3) . . . . ?
C22 C23 C24 C25 3.2(3) . . . . ?
C20 C23 C24 C25 123.1(2) . . . . ?
C21 C23 C24 C25 -116.6(2) . . . . ?
N21 C24 C25 C26 0.7(2) . . . . ?
C23 C24 C25 C26 -178.14(19) . . . . ?
N21 N22 C26 C25 -0.1(2) . . . . ?
B1 N22 C26 C25 174.71(18) . . . . ?
N21 N22 C26 C27 -178.07(17) . . . . ?
B1 N22 C26 C27 -3.2(3) . . . . ?
C24 C25 C26 N22 -0.3(2) . . . . ?
C24 C25 C26 C27 177.44(19) . . . . ?
N22 C26 C27 C29 -149.0(2) . . . . ?
C25 C26 C27 C29 33.5(3) . . . . ?
N22 C26 C27 C28 87.0(2) . . . . ?
C25 C26 C27 C28 -90.5(3) . . . . ?
N32 N31 C34 C35 1.0(2) . . . . ?
Co1 N31 C34 C35 -177.13(15) . . . . ?
N32 N31 C34 C33 -177.90(17) . . . . ?
Co1 N31 C34 C33 4.0(3) . . . . ?
C32 C33 C34 N31 170.9(2) . . . . ?
C31 C33 C34 N31 51.4(3) . . . . ?
C30 C33 C34 N31 -69.4(2) . . . . ?
C32 C33 C34 C35 -7.8(3) . . . . ?
C31 C33 C34 C35 -127.3(2) . . . . ?
C30 C33 C34 C35 111.9(2) . . . . ?
N31 C34 C35 C36 -0.8(2) . . . . ?
C33 C34 C35 C36 177.97(18) . . . . ?
N31 N32 C36 C35 0.2(2) . . . . ?
B1 N32 C36 C35 -176.52(18) . . . . ?
N31 N32 C36 C37 -178.32(17) . . . . ?
B1 N32 C36 C37 5.0(3) . . . . ?
C34 C35 C36 N32 0.4(2) . . . . ?
C34 C35 C36 C37 178.80(19) . . . . ?
N32 C36 C37 C38 80.6(2) . . . . ?
C35 C36 C37 C38 -97.6(2) . . . . ?
N32 C36 C37 C39 -157.06(19) . . . . ?
C35 C36 C37 C39 24.8(3) . . . . ?
C26 N22 B1 N32 121.72(19) . . . . ?
N21 N22 B1 N32 -63.9(2) . . . . ?
C26 N22 B1 N12 -118.6(2) . . . . ?
N21 N22 B1 N12 55.8(2) . . . . ?
C36 N32 B1 N22 -120.62(19) . . . . ?
N31 N32 B1 N22 62.9(2) . . . . ?
C36 N32 B1 N12 119.9(2) . . . . ?
N31 N32 B1 N12 -56.6(2) . . . . ?
C16 N12 B1 N22 117.5(2) . . . . ?
N11 N12 B1 N22 -61.7(2) . . . . ?
C16 N12 B1 N32 -122.5(2) . . . . ?
N11 N12 B1 N32 58.4(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_L3CoNO3
_database_code_depnum_ccdc_archive 'CCDC 1534555'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H52 B Co N7 O3'
_chemical_formula_moiety         'C30 H52 B Co N7 O3'
_chemical_formula_weight         628.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
_space_group_IT_number           11
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4152(13)
_cell_length_b                   17.442(2)
_cell_length_c                   10.6017(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.857(3)
_cell_angle_gamma                90.0000
_cell_volume                     1666.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5892
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    138
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             674.00
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.978

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      138
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            27761
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3927
_reflns_number_gt                3601
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0708
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3927
_refine_ls_number_parameters     211
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0356P)²+0.7748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43388(2) 0.2500 -0.09493(2) 0.01264(7) Uani 1 2 d S T P . .
O41 O 0.44543(14) 0.2500 -0.28276(12) 0.0226(3) Uani 1 2 d S T P . .
O42 O 0.22234(14) 0.2500 -0.26859(12) 0.0202(3) Uani 1 2 d S T P . .
O43 O 0.25912(17) 0.2500 -0.46272(13) 0.0319(3) Uani 1 2 d S T P . .
N11 N 0.36548(10) 0.34217(5) -0.00632(9) 0.01363(19) Uani 1 1 d . . . . .
N12 N 0.38104(10) 0.32311(5) 0.12361(9) 0.01298(19) Uani 1 1 d . . . . .
N21 N 0.63742(15) 0.2500 0.04073(13) 0.0142(3) Uani 1 2 d S T P . .
N22 N 0.62350(15) 0.2500 0.16700(13) 0.0135(3) Uani 1 2 d S T P . .
N41 N 0.30456(17) 0.2500 -0.34316(14) 0.0193(3) Uani 1 2 d S T P . .
C10 C 0.38175(15) 0.44029(8) -0.22751(13) 0.0247(3) Uani 1 1 d . . . . .
H10A H 0.3561 0.4688 -0.3107 0.030 Uiso 1 1 calc R U . . .
H10B H 0.4783 0.4578 -0.1712 0.030 Uiso 1 1 calc R U . . .
H10C H 0.3869 0.3854 -0.2456 0.030 Uiso 1 1 calc R U . . .
C11 C 0.11071(15) 0.42893(8) -0.24634(13) 0.0255(3) Uani 1 1 d . . . . .
H11A H 0.0881 0.4567 -0.3301 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1119 0.3737 -0.2631 0.031 Uiso 1 1 calc R U . . .
H11C H 0.0347 0.4403 -0.2025 0.031 Uiso 1 1 calc R U . . .
C12 C 0.25861(19) 0.54043(8) -0.13037(14) 0.0318(3) Uani 1 1 d . . . . .
H12A H 0.2362 0.5686 -0.2138 0.038 Uiso 1 1 calc R U . . .
H12B H 0.1815 0.5508 -0.0873 0.038 Uiso 1 1 calc R U . . .
H12C H 0.3551 0.5570 -0.0727 0.038 Uiso 1 1 calc R U . . .
C13 C 0.26341(14) 0.45405(7) -0.15747(11) 0.0185(2) Uani 1 1 d . . . . .
C14 C 0.29824(12) 0.41089(7) -0.02762(11) 0.0151(2) Uani 1 1 d . . . . .
C15 C 0.26742(13) 0.43503(7) 0.08759(12) 0.0181(2) Uani 1 1 d . . . . .
H15 H 0.2194 0.4812 0.0994 0.022 Uiso 1 1 calc R U . . .
C16 C 0.32047(13) 0.37860(7) 0.18088(11) 0.0154(2) Uani 1 1 d . . . . .
C17 C 0.31750(14) 0.37471(7) 0.32218(11) 0.0186(2) Uani 1 1 d . . . . .
H17 H 0.2970 0.3204 0.3417 0.022 Uiso 1 1 calc R U . . .
C18 C 0.19348(17) 0.42466(9) 0.34356(14) 0.0309(3) Uani 1 1 d . . . . .
H18A H 0.1937 0.4212 0.4359 0.037 Uiso 1 1 calc R U . . .
H18B H 0.2094 0.4780 0.3221 0.037 Uiso 1 1 calc R U . . .
H18C H 0.0977 0.4068 0.2864 0.037 Uiso 1 1 calc R U . . .
C19 C 0.46658(16) 0.39790(8) 0.41785(12) 0.0265(3) Uani 1 1 d . . . . .
H19A H 0.4607 0.3947 0.5085 0.032 Uiso 1 1 calc R U . . .
H19B H 0.5443 0.3633 0.4073 0.032 Uiso 1 1 calc R U . . .
H19C H 0.4903 0.4506 0.3991 0.032 Uiso 1 1 calc R U . . .
C20 C 0.78615(15) 0.17785(8) -0.15115(13) 0.0242(3) Uani 1 1 d . . . . .
H20A H 0.8236 0.1782 -0.2283 0.029 Uiso 1 1 calc R U . . .
H20B H 0.8228 0.1321 -0.0979 0.029 Uiso 1 1 calc R U . . .
H20C H 0.6774 0.1772 -0.1802 0.029 Uiso 1 1 calc R U . . .
C21 C 1.0108(2) 0.2500 -0.0234(2) 0.0270(4) Uani 1 2 d S T P . .
H21A H 1.0476 0.2500 -0.1009 0.032 Uiso 1 2 calc R U P . .
H21B H 1.0468 0.2959 0.0296 0.032 Uiso 0.5 1 calc R U P . .
H21C H 1.0468 0.2041 0.0296 0.032 Uiso 0.5 1 calc R U P . .
C23 C 0.84052(19) 0.2500 -0.06803(17) 0.0180(3) Uani 1 2 d S T P . .
C24 C 0.78303(18) 0.2500 0.05169(16) 0.0150(3) Uani 1 2 d S T P . .
C25 C 0.86318(18) 0.2500 0.18526(17) 0.0178(3) Uani 1 2 d S T P . .
H25 H 0.9681 0.2500 0.2210 0.021 Uiso 1 2 calc R U P . .
C26 C 0.75948(18) 0.2500 0.25537(16) 0.0159(3) Uani 1 2 d S T P . .
C27 C 0.78868(19) 0.2500 0.40297(16) 0.0197(3) Uani 1 2 d S T P . .
H27 H 0.6910 0.2500 0.4226 0.024 Uiso 1 2 calc R U P . .
C28 C 0.87437(16) 0.17804(9) 0.46432(13) 0.0313(3) Uani 1 1 d . . . . .
H28A H 0.8921 0.1792 0.5601 0.038 Uiso 1 1 calc R U . . .
H28B H 0.8162 0.1324 0.4279 0.038 Uiso 1 1 calc R U . . .
H28C H 0.9696 0.1765 0.4443 0.038 Uiso 1 1 calc R U . . .
B1 B 0.46594(19) 0.2500 0.18680(17) 0.0129(3) Uani 1 2 d S T P . .
H1 H 0.4760 0.2500 0.2833 0.015 Uiso 1 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Co1 O41 2.0256(13) . ?
Co1 N21 2.0353(14) . ?
Co1 N11 2.0573(10) . ?
Co1 N11 2.0573(10) 4_565 ?
Co1 O42 2.2869(13) . ?
O41 N41 1.295(2) . ?
O42 N41 1.2566(19) . ?
O43 N41 1.2146(19) . ?
N11 C14 1.3437(15) . ?
N11 N12 1.3828(13) . ?
N12 C16 1.3533(15) . ?
N12 B1 1.5503(13) . ?
N21 C24 1.342(2) . ?
N21 N22 1.3824(18) . ?
N22 C26 1.350(2) . ?
N22 B1 1.557(2) . ?
C10 C13 1.5265(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.5365(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5370(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5190(16) . ?
C14 C15 1.3996(16) . ?
C15 C16 1.3820(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.5078(16) . ?
C17 C18 1.5256(17) . ?
C17 C19 1.5287(18) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.5365(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.535(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.517(2) . ?
C23 C20 1.5365(16) 4_565 ?
C24 C25 1.398(2) . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.508(2) . ?
C27 C28 1.5312(17) 4_565 ?
C27 C28 1.5312(17) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 N12 1.5503(13) 4_565 ?
B1 H1 1.0000 . ?

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
O41 Co1 N21 112.75(5) . . ?
O41 Co1 N11 124.20(3) . . ?
N21 Co1 N11 91.87(4) . . ?
O41 Co1 N11 124.20(3) . 4_565 ?
N21 Co1 N11 91.87(4) . 4_565 ?
N11 Co1 N11 102.78(5) . 4_565 ?
O41 Co1 O42 59.41(5) . . ?
N21 Co1 O42 172.15(5) . . ?
N11 Co1 O42 93.02(3) . . ?
N11 Co1 O42 93.02(3) 4_565 . ?
N41 O41 Co1 98.44(9) . . ?
N41 O42 Co1 87.42(9) . . ?
C14 N11 N12 106.89(9) . . ?
C14 N11 Co1 144.58(8) . . ?
N12 N11 Co1 108.07(7) . . ?
C16 N12 N11 109.77(9) . . ?
C16 N12 B1 128.75(10) . . ?
N11 N12 B1 121.37(10) . . ?
C24 N21 N22 107.31(13) . . ?
C24 N21 Co1 142.20(11) . . ?
N22 N21 Co1 110.49(10) . . ?
C26 N22 N21 109.58(13) . . ?
C26 N22 B1 130.95(13) . . ?
N21 N22 B1 119.47(12) . . ?
O43 N41 O42 124.18(16) . . ?
O43 N41 O41 121.08(15) . . ?
O42 N41 O41 114.74(13) . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 111.52(10) . . ?
C14 C13 C11 109.40(10) . . ?
C10 C13 C11 110.00(10) . . ?
C14 C13 C12 109.07(10) . . ?
C10 C13 C12 108.07(11) . . ?
C11 C13 C12 108.73(11) . . ?
N11 C14 C15 109.18(10) . . ?
N11 C14 C13 124.18(10) . . ?
C15 C14 C13 126.65(11) . . ?
C16 C15 C14 106.68(10) . . ?
C16 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
N12 C16 C15 107.46(10) . . ?
N12 C16 C17 123.04(10) . . ?
C15 C16 C17 129.50(11) . . ?
C16 C17 C18 110.94(10) . . ?
C16 C17 C19 111.67(10) . . ?
C18 C17 C19 110.20(11) . . ?
C16 C17 H17 108.0 . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 C21 109.66(14) . . ?
C24 C23 C20 109.84(9) . . ?
C21 C23 C20 108.75(9) . . ?
C24 C23 C20 109.84(9) . 4_565 ?
C21 C23 C20 108.75(9) . 4_565 ?
C20 C23 C20 109.98(15) . 4_565 ?
N21 C24 C25 109.00(14) . . ?
N21 C24 C23 122.07(14) . . ?
C25 C24 C23 128.94(15) . . ?
C26 C25 C24 106.59(14) . . ?
C26 C25 H25 126.7 . . ?
C24 C25 H25 126.7 . . ?
N22 C26 C25 107.53(14) . . ?
N22 C26 C27 124.83(15) . . ?
C25 C26 C27 127.64(15) . . ?
C26 C27 C28 110.84(10) . 4_565 ?
C26 C27 C28 110.84(10) . . ?
C28 C27 C28 110.10(16) 4_565 . ?
C26 C27 H27 108.3 . . ?
C28 C27 H27 108.3 4_565 . ?
C28 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N12 B1 N12 110.68(13) . 4_565 ?
N12 B1 N22 109.50(9) . . ?
N12 B1 N22 109.50(9) 4_565 . ?
N12 B1 H1 109.0 . . ?
N12 B1 H1 109.0 4_565 . ?
N22 B1 H1 109.0 . . ?

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
C14 N11 N12 C16 1.59(12) . . . . ?
Co1 N11 N12 C16 -172.62(7) . . . . ?
C14 N11 N12 B1 -175.02(10) . . . . ?
Co1 N11 N12 B1 10.77(12) . . . . ?
C24 N21 N22 C26 0.000(0) . . . . ?
Co1 N21 N22 C26 180.000(0) . . . . ?
C24 N21 N22 B1 180.000(0) . . . . ?
Co1 N21 N22 B1 0.000(0) . . . . ?
Co1 O42 N41 O43 180.000(0) . . . . ?
Co1 O42 N41 O41 0.000(0) . . . . ?
Co1 O41 N41 O43 180.000(0) . . . . ?
Co1 O41 N41 O42 0.000(0) . . . . ?
N12 N11 C14 C15 -1.44(12) . . . . ?
Co1 N11 C14 C15 169.04(10) . . . . ?
N12 N11 C14 C13 178.36(10) . . . . ?
Co1 N11 C14 C13 -11.2(2) . . . . ?
C10 C13 C14 N11 -33.85(16) . . . . ?
C11 C13 C14 N11 88.06(14) . . . . ?
C12 C13 C14 N11 -153.13(12) . . . . ?
C10 C13 C14 C15 145.92(12) . . . . ?
C11 C13 C14 C15 -92.17(14) . . . . ?
C12 C13 C14 C15 26.64(17) . . . . ?
N11 C14 C15 C16 0.79(14) . . . . ?
C13 C14 C15 C16 -179.01(11) . . . . ?
N11 N12 C16 C15 -1.10(13) . . . . ?
B1 N12 C16 C15 175.19(11) . . . . ?
N11 N12 C16 C17 179.24(10) . . . . ?
B1 N12 C16 C17 -4.47(18) . . . . ?
C14 C15 C16 N12 0.20(13) . . . . ?
C14 C15 C16 C17 179.83(12) . . . . ?
N12 C16 C17 C18 -156.96(12) . . . . ?
C15 C16 C17 C18 23.46(18) . . . . ?
N12 C16 C17 C19 79.68(14) . . . . ?
C15 C16 C17 C19 -99.90(15) . . . . ?
N22 N21 C24 C25 0.000(0) . . . . ?
Co1 N21 C24 C25 180.000(0) . . . . ?
N22 N21 C24 C23 180.000(0) . . . . ?
Co1 N21 C24 C23 0.000(0) . . . . ?
C21 C23 C24 N21 180.0 . . . . ?
C20 C23 C24 N21 -60.55(10) . . . . ?
C20 C23 C24 N21 60.55(10) 4_565 . . . ?
C21 C23 C24 C25 0.0 . . . . ?
C20 C23 C24 C25 119.45(10) . . . . ?
C20 C23 C24 C25 -119.45(10) 4_565 . . . ?
N21 C24 C25 C26 0.000(0) . . . . ?
C23 C24 C25 C26 180.000(0) . . . . ?
N21 N22 C26 C25 0.000(0) . . . . ?
B1 N22 C26 C25 180.000(0) . . . . ?
N21 N22 C26 C27 180.000(0) . . . . ?
B1 N22 C26 C27 0.000(0) . . . . ?
C24 C25 C26 N22 0.000(0) . . . . ?
C24 C25 C26 C27 180.000(0) . . . . ?
N22 C26 C27 C28 -118.72(11) . . . 4_565 ?
C25 C26 C27 C28 61.28(11) . . . 4_565 ?
N22 C26 C27 C28 118.72(11) . . . . ?
C25 C26 C27 C28 -61.28(11) . . . . ?
C16 N12 B1 N12 116.85(12) . . . 4_565 ?
N11 N12 B1 N12 -67.24(16) . . . 4_565 ?
C16 N12 B1 N22 -122.35(13) . . . . ?
N11 N12 B1 N22 53.56(14) . . . . ?
C26 N22 B1 N12 119.24(9) . . . . ?
N21 N22 B1 N12 -60.76(9) . . . . ?
C26 N22 B1 N12 -119.24(9) . . . 4_565 ?
N21 N22 B1 N12 60.76(9) . . . 4_565 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_L3CoNO2
_database_code_depnum_ccdc_archive 'CCDC 1534554'
_audit_update_record             
;
2017-06-28 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H52 B Co N7 O2'
_chemical_formula_moiety         'C30 H52 B Co N7 O2'
_chemical_formula_weight         612.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4573(13)
_cell_length_b                   17.404(2)
_cell_length_c                   20.336(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.603(3)
_cell_angle_gamma                90.0000
_cell_volume                     3290.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8803
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    138
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316.00
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      138
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            53446
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7548
_reflns_number_gt                6168
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0695
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7548
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0324P)²+1.8130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71792(2) 0.26523(2) 0.80195(2) 0.01199(6) Uani 1 1 d . . . . .
O41 O 0.60964(12) 0.26185(7) 0.89141(5) 0.0263(2) Uani 1 1 d . . . . .
O42 O 0.83090(12) 0.25827(7) 0.89748(5) 0.0282(3) Uani 1 1 d . . . . .
N11 N 0.85233(12) 0.26803(7) 0.73417(5) 0.0134(2) Uani 1 1 d . . . . .
N12 N 0.77397(12) 0.26922(7) 0.66982(5) 0.0125(2) Uani 1 1 d . . . . .
N21 N 0.60462(12) 0.35912(7) 0.75807(5) 0.0135(2) Uani 1 1 d . . . . .
N22 N 0.55767(12) 0.34488(7) 0.69065(5) 0.0126(2) Uani 1 1 d . . . . .
N31 N 0.59780(12) 0.17692(7) 0.75178(5) 0.0129(2) Uani 1 1 d . . . . .
N32 N 0.55008(12) 0.19816(7) 0.68581(5) 0.0123(2) Uani 1 1 d . . . . .
N41 N 0.72891(16) 0.25792(8) 0.92960(6) 0.0280(3) Uani 1 1 d . . . . .
C10 C 1.10082(16) 0.33389(9) 0.83523(7) 0.0219(3) Uani 1 1 d . . . . .
H10A H 1.1789 0.3322 0.8743 0.026 Uiso 1 1 calc R U . . .
H10B H 1.1084 0.3812 0.8099 0.026 Uiso 1 1 calc R U . . .
H10C H 1.0080 0.3329 0.8501 0.026 Uiso 1 1 calc R U . . .
C11 C 1.10328(17) 0.18944(9) 0.82967(7) 0.0228(3) Uani 1 1 d . . . . .
H11A H 1.1809 0.1885 0.8689 0.027 Uiso 1 1 calc R U . . .
H11B H 1.0102 0.1869 0.8442 0.027 Uiso 1 1 calc R U . . .
H11C H 1.1131 0.1452 0.8010 0.027 Uiso 1 1 calc R U . . .
C12 C 1.25828(15) 0.26670(10) 0.76779(8) 0.0257(3) Uani 1 1 d . . . . .
H12A H 1.3356 0.2657 0.8071 0.031 Uiso 1 1 calc R U . . .
H12B H 1.2674 0.2221 0.7394 0.031 Uiso 1 1 calc R U . . .
H12C H 1.2651 0.3140 0.7424 0.031 Uiso 1 1 calc R U . . .
C13 C 1.11217(14) 0.26397(8) 0.79034(7) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.99189(14) 0.26553(8) 0.72945(6) 0.0137(3) Uani 1 1 d . . . . .
C15 C 1.00331(14) 0.26392(8) 0.66188(7) 0.0156(3) Uani 1 1 d . . . . .
H15 H 1.0896 0.2614 0.6443 0.019 Uiso 1 1 calc R U . . .
C16 C 0.86459(14) 0.26665(8) 0.62550(6) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.81481(15) 0.27107(8) 0.55074(6) 0.0163(3) Uani 1 1 d . . . . .
H17 H 0.7165 0.2479 0.5396 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8047(2) 0.35480(10) 0.52827(8) 0.0310(4) Uani 1 1 d . . . . .
H18A H 0.7723 0.3572 0.4797 0.037 Uiso 1 1 calc R U . . .
H18B H 0.7358 0.3820 0.5505 0.037 Uiso 1 1 calc R U . . .
H18C H 0.8995 0.3791 0.5402 0.037 Uiso 1 1 calc R U . . .
C19 C 0.91406(18) 0.22606(10) 0.51368(8) 0.0288(4) Uani 1 1 d . . . . .
H19A H 0.8789 0.2301 0.4654 0.035 Uiso 1 1 calc R U . . .
H19B H 1.0116 0.2472 0.5247 0.035 Uiso 1 1 calc R U . . .
H19C H 0.9155 0.1720 0.5272 0.035 Uiso 1 1 calc R U . . .
C20 C 0.74238(17) 0.45392(10) 0.87274(8) 0.0251(3) Uani 1 1 d . . . . .
H20A H 0.7606 0.4797 0.9163 0.030 Uiso 1 1 calc R U . . .
H20B H 0.7582 0.3986 0.8791 0.030 Uiso 1 1 calc R U . . .
H20C H 0.8080 0.4742 0.8449 0.030 Uiso 1 1 calc R U . . .
C21 C 0.48171(18) 0.43972(10) 0.88178(8) 0.0267(3) Uani 1 1 d . . . . .
H21A H 0.5025 0.4651 0.9255 0.032 Uiso 1 1 calc R U . . .
H21B H 0.3831 0.4517 0.8598 0.032 Uiso 1 1 calc R U . . .
H21C H 0.4922 0.3840 0.8879 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5673(2) 0.55554(10) 0.82864(8) 0.0355(4) Uani 1 1 d . . . . .
H22A H 0.5877 0.5811 0.8723 0.043 Uiso 1 1 calc R U . . .
H22B H 0.6335 0.5746 0.8006 0.043 Uiso 1 1 calc R U . . .
H22C H 0.4680 0.5664 0.8069 0.043 Uiso 1 1 calc R U . . .
C23 C 0.58719(16) 0.46841(8) 0.83831(7) 0.0196(3) Uani 1 1 d . . . . .
C24 C 0.55534(15) 0.42910(8) 0.77038(7) 0.0152(3) Uani 1 1 d . . . . .
C25 C 0.47543(16) 0.45923(8) 0.71138(7) 0.0186(3) Uani 1 1 d . . . . .
H25 H 0.4277 0.5075 0.7062 0.022 Uiso 1 1 calc R U . . .
C26 C 0.47935(14) 0.40529(8) 0.66204(7) 0.0144(3) Uani 1 1 d . . . . .
C27 C 0.40853(15) 0.40861(8) 0.58932(7) 0.0172(3) Uani 1 1 d . . . . .
H27 H 0.4742 0.3840 0.5622 0.021 Uiso 1 1 calc R U . . .
C28 C 0.26676(17) 0.36447(10) 0.57778(8) 0.0259(3) Uani 1 1 d . . . . .
H28A H 0.2222 0.3672 0.5303 0.031 Uiso 1 1 calc R U . . .
H28B H 0.2851 0.3106 0.5907 0.031 Uiso 1 1 calc R U . . .
H28C H 0.2019 0.3872 0.6048 0.031 Uiso 1 1 calc R U . . .
C29 C 0.38249(18) 0.49199(9) 0.56615(8) 0.0260(3) Uani 1 1 d . . . . .
H29A H 0.3365 0.4928 0.5189 0.031 Uiso 1 1 calc R U . . .
H29B H 0.3197 0.5172 0.5929 0.031 Uiso 1 1 calc R U . . .
H29C H 0.4746 0.5193 0.5719 0.031 Uiso 1 1 calc R U . . .
C30 C 0.73184(17) 0.06813(10) 0.85729(8) 0.0259(3) Uani 1 1 d . . . . .
H30A H 0.7493 0.0381 0.8987 0.031 Uiso 1 1 calc R U . . .
H30B H 0.7933 0.0489 0.8270 0.031 Uiso 1 1 calc R U . . .
H30C H 0.7542 0.1223 0.8676 0.031 Uiso 1 1 calc R U . . .
C31 C 0.47541(18) 0.08630(10) 0.87091(8) 0.0290(4) Uani 1 1 d . . . . .
H31A H 0.4962 0.0563 0.9123 0.035 Uiso 1 1 calc R U . . .
H31B H 0.4914 0.1409 0.8813 0.035 Uiso 1 1 calc R U . . .
H31C H 0.3750 0.0783 0.8493 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5446(2) -0.02497(10) 0.80708(8) 0.0363(4) Uani 1 1 d . . . . .
H32A H 0.5641 -0.0553 0.8483 0.044 Uiso 1 1 calc R U . . .
H32B H 0.4437 -0.0315 0.7856 0.044 Uiso 1 1 calc R U . . .
H32C H 0.6071 -0.0425 0.7766 0.044 Uiso 1 1 calc R U . . .
C33 C 0.57444(16) 0.06054(8) 0.82383(7) 0.0192(3) Uani 1 1 d . . . . .
C34 C 0.54361(15) 0.10667(8) 0.75913(7) 0.0155(3) Uani 1 1 d . . . . .
C35 C 0.45959(16) 0.08355(8) 0.69842(7) 0.0183(3) Uani 1 1 d . . . . .
H35 H 0.4079 0.0367 0.6900 0.022 Uiso 1 1 calc R U . . .
C36 C 0.46623(14) 0.14191(8) 0.65322(7) 0.0149(3) Uani 1 1 d . . . . .
C37 C 0.40131(15) 0.14464(8) 0.57980(7) 0.0171(3) Uani 1 1 d . . . . .
H37 H 0.3856 0.1997 0.5664 0.021 Uiso 1 1 calc R U . . .
C38 C 0.50393(17) 0.10933(10) 0.53810(7) 0.0254(3) Uani 1 1 d . . . . .
H38A H 0.4600 0.1116 0.4906 0.030 Uiso 1 1 calc R U . . .
H38B H 0.5945 0.1381 0.5456 0.030 Uiso 1 1 calc R U . . .
H38C H 0.5230 0.0557 0.5514 0.030 Uiso 1 1 calc R U . . .
C39 C 0.25598(17) 0.10379(10) 0.56597(8) 0.0284(4) Uani 1 1 d . . . . .
H39A H 0.2159 0.1063 0.5180 0.034 Uiso 1 1 calc R U . . .
H39B H 0.2687 0.0499 0.5798 0.034 Uiso 1 1 calc R U . . .
H39C H 0.1901 0.1289 0.5912 0.034 Uiso 1 1 calc R U . . .
B1 B 0.60736(15) 0.27205(9) 0.65721(7) 0.0123(3) Uani 1 1 d . . . . .
H1 H 0.5701 0.2744 0.6079 0.015 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Co1 N11 2.0404(11) . ?
Co1 O42 2.0412(11) . ?
Co1 N21 2.0646(12) . ?
Co1 N31 2.0657(12) . ?
Co1 O41 2.2466(11) . ?
O41 N41 1.2482(18) . ?
O42 N41 1.2605(18) . ?
N11 C14 1.3415(17) . ?
N11 N12 1.3804(15) . ?
N12 C16 1.3537(17) . ?
N12 B1 1.5500(18) . ?
N21 C24 1.3439(18) . ?
N21 N22 1.3837(15) . ?
N22 C26 1.3542(17) . ?
N22 B1 1.5516(18) . ?
N31 C34 1.3447(18) . ?
N31 N32 1.3846(15) . ?
N32 C36 1.3539(18) . ?
N32 B1 1.5497(19) . ?
C10 C13 1.537(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.534(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.535(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5196(18) . ?
C14 C15 1.3984(18) . ?
C15 C16 1.3834(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5085(18) . ?
C17 C19 1.524(2) . ?
C17 C18 1.525(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.526(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.533(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.536(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5213(19) . ?
C24 C25 1.3971(19) . ?
C25 C26 1.3795(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.5080(18) . ?
C27 C28 1.525(2) . ?
C27 C29 1.532(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.524(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.525(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.541(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.5230(19) . ?
C34 C35 1.3989(19) . ?
C35 C36 1.379(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.5071(18) . ?
C37 C39 1.527(2) . ?
C37 C38 1.530(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
B1 H1 1.0000 . ?

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
N11 Co1 O42 111.24(5) . . ?
N11 Co1 N21 91.57(4) . . ?
O42 Co1 N21 126.69(5) . . ?
N11 Co1 N31 92.20(5) . . ?
O42 Co1 N31 124.75(5) . . ?
N21 Co1 N31 100.42(4) . . ?
N11 Co1 O41 168.86(4) . . ?
O42 Co1 O41 57.62(5) . . ?
N21 Co1 O41 95.34(4) . . ?
N31 Co1 O41 95.12(4) . . ?
N41 O41 Co1 90.62(9) . . ?
N41 O42 Co1 100.19(9) . . ?
C14 N11 N12 107.23(10) . . ?
C14 N11 Co1 142.28(9) . . ?
N12 N11 Co1 110.39(8) . . ?
C16 N12 N11 109.60(10) . . ?
C16 N12 B1 129.77(11) . . ?
N11 N12 B1 120.62(10) . . ?
C24 N21 N22 106.73(11) . . ?
C24 N21 Co1 143.80(9) . . ?
N22 N21 Co1 109.45(8) . . ?
C26 N22 N21 109.70(11) . . ?
C26 N22 B1 129.18(11) . . ?
N21 N22 B1 120.84(10) . . ?
C34 N31 N32 106.71(11) . . ?
C34 N31 Co1 143.88(9) . . ?
N32 N31 Co1 109.37(8) . . ?
C36 N32 N31 109.78(11) . . ?
C36 N32 B1 129.05(11) . . ?
N31 N32 B1 120.73(10) . . ?
O41 N41 O42 111.56(12) . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 109.59(12) . . ?
C14 C13 C12 109.65(11) . . ?
C11 C13 C12 108.70(12) . . ?
C14 C13 C10 110.26(11) . . ?
C11 C13 C10 110.07(12) . . ?
C12 C13 C10 108.54(12) . . ?
N11 C14 C15 109.02(11) . . ?
N11 C14 C13 122.76(12) . . ?
C15 C14 C13 128.22(12) . . ?
C16 C15 C14 106.72(12) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
N12 C16 C15 107.42(11) . . ?
N12 C16 C17 123.42(12) . . ?
C15 C16 C17 129.06(12) . . ?
C16 C17 C19 111.46(12) . . ?
C16 C17 C18 109.97(12) . . ?
C19 C17 C18 110.68(13) . . ?
C16 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
C18 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 110.81(12) . . ?
C24 C23 C21 109.64(12) . . ?
C20 C23 C21 110.76(12) . . ?
C24 C23 C22 109.19(12) . . ?
C20 C23 C22 107.84(14) . . ?
C21 C23 C22 108.55(13) . . ?
N21 C24 C25 109.36(12) . . ?
N21 C24 C23 124.00(12) . . ?
C25 C24 C23 126.61(13) . . ?
C26 C25 C24 106.65(12) . . ?
C26 C25 H25 126.7 . . ?
C24 C25 H25 126.7 . . ?
N22 C26 C25 107.55(12) . . ?
N22 C26 C27 124.06(12) . . ?
C25 C26 C27 128.37(13) . . ?
C26 C27 C28 110.54(12) . . ?
C26 C27 C29 110.80(12) . . ?
C28 C27 C29 110.05(12) . . ?
C26 C27 H27 108.5 . . ?
C28 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 H30A 109.5 . . ?
C33 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C33 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 110.85(12) . . ?
C34 C33 C31 110.20(12) . . ?
C30 C33 C31 110.89(13) . . ?
C34 C33 C32 108.66(12) . . ?
C30 C33 C32 107.84(13) . . ?
C31 C33 C32 108.31(14) . . ?
N31 C34 C35 109.24(12) . . ?
N31 C34 C33 124.00(12) . . ?
C35 C34 C33 126.74(13) . . ?
C36 C35 C34 106.75(13) . . ?
C36 C35 H35 126.6 . . ?
C34 C35 H35 126.6 . . ?
N32 C36 C35 107.50(12) . . ?
N32 C36 C37 123.87(12) . . ?
C35 C36 C37 128.56(13) . . ?
C36 C37 C39 110.89(12) . . ?
C36 C37 C38 110.61(12) . . ?
C39 C37 C38 110.62(13) . . ?
C36 C37 H37 108.2 . . ?
C39 C37 H37 108.2 . . ?
C38 C37 H37 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N32 B1 N12 109.06(11) . . ?
N32 B1 N22 111.01(10) . . ?
N12 B1 N22 109.52(11) . . ?
N32 B1 H1 109.1 . . ?
N12 B1 H1 109.1 . . ?
N22 B1 H1 109.1 . . ?

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
C14 N11 N12 C16 0.64(15) . . . . ?
Co1 N11 N12 C16 -176.54(9) . . . . ?
C14 N11 N12 B1 179.93(12) . . . . ?
Co1 N11 N12 B1 2.74(14) . . . . ?
C24 N21 N22 C26 -0.51(15) . . . . ?
Co1 N21 N22 C26 178.06(9) . . . . ?
C24 N21 N22 B1 174.03(11) . . . . ?
Co1 N21 N22 B1 -7.41(14) . . . . ?
C34 N31 N32 C36 0.65(14) . . . . ?
Co1 N31 N32 C36 -177.46(8) . . . . ?
C34 N31 N32 B1 -172.42(11) . . . . ?
Co1 N31 N32 B1 9.46(13) . . . . ?
Co1 O41 N41 O42 0.07(12) . . . . ?
Co1 O42 N41 O41 -0.08(14) . . . . ?
N12 N11 C14 C15 -0.90(15) . . . . ?
Co1 N11 C14 C15 174.78(12) . . . . ?
N12 N11 C14 C13 179.69(12) . . . . ?
Co1 N11 C14 C13 -4.6(2) . . . . ?
C11 C13 C14 N11 64.57(17) . . . . ?
C12 C13 C14 N11 -176.20(13) . . . . ?
C10 C13 C14 N11 -56.75(18) . . . . ?
C11 C13 C14 C15 -114.72(16) . . . . ?
C12 C13 C14 C15 4.5(2) . . . . ?
C10 C13 C14 C15 123.97(15) . . . . ?
N11 C14 C15 C16 0.83(16) . . . . ?
C13 C14 C15 C16 -179.80(14) . . . . ?
N11 N12 C16 C15 -0.12(15) . . . . ?
B1 N12 C16 C15 -179.32(13) . . . . ?
N11 N12 C16 C17 -176.83(12) . . . . ?
B1 N12 C16 C17 4.0(2) . . . . ?
C14 C15 C16 N12 -0.42(16) . . . . ?
C14 C15 C16 C17 176.04(14) . . . . ?
N12 C16 C17 C19 -149.25(14) . . . . ?
C15 C16 C17 C19 34.8(2) . . . . ?
N12 C16 C17 C18 87.61(17) . . . . ?
C15 C16 C17 C18 -88.34(18) . . . . ?
N22 N21 C24 C25 0.83(15) . . . . ?
Co1 N21 C24 C25 -176.88(12) . . . . ?
N22 N21 C24 C23 -177.72(12) . . . . ?
Co1 N21 C24 C23 4.6(3) . . . . ?
C20 C23 C24 N21 39.25(19) . . . . ?
C21 C23 C24 N21 -83.31(17) . . . . ?
C22 C23 C24 N21 157.89(15) . . . . ?
C20 C23 C24 C25 -139.04(15) . . . . ?
C21 C23 C24 C25 98.40(17) . . . . ?
C22 C23 C24 C25 -20.4(2) . . . . ?
N21 C24 C25 C26 -0.84(16) . . . . ?
C23 C24 C25 C26 177.66(13) . . . . ?
N21 N22 C26 C25 -0.02(15) . . . . ?
B1 N22 C26 C25 -173.96(13) . . . . ?
N21 N22 C26 C27 -178.55(12) . . . . ?
B1 N22 C26 C27 7.5(2) . . . . ?
C24 C25 C26 N22 0.51(16) . . . . ?
C24 C25 C26 C27 178.96(13) . . . . ?
N22 C26 C27 C28 80.68(17) . . . . ?
C25 C26 C27 C28 -97.54(18) . . . . ?
N22 C26 C27 C29 -157.05(13) . . . . ?
C25 C26 C27 C29 24.7(2) . . . . ?
N32 N31 C34 C35 -0.96(15) . . . . ?
Co1 N31 C34 C35 176.02(12) . . . . ?
N32 N31 C34 C33 177.67(12) . . . . ?
Co1 N31 C34 C33 -5.3(2) . . . . ?
C30 C33 C34 N31 -40.51(19) . . . . ?
C31 C33 C34 N31 82.63(17) . . . . ?
C32 C33 C34 N31 -158.85(14) . . . . ?
C30 C33 C34 C35 137.87(15) . . . . ?
C31 C33 C34 C35 -98.99(17) . . . . ?
C32 C33 C34 C35 19.5(2) . . . . ?
N31 C34 C35 C36 0.93(16) . . . . ?
C33 C34 C35 C36 -177.66(13) . . . . ?
N31 N32 C36 C35 -0.08(15) . . . . ?
B1 N32 C36 C35 172.25(13) . . . . ?
N31 N32 C36 C37 -177.34(12) . . . . ?
B1 N32 C36 C37 -5.0(2) . . . . ?
C34 C35 C36 N32 -0.51(16) . . . . ?
C34 C35 C36 C37 176.59(13) . . . . ?
N32 C36 C37 C39 -147.52(14) . . . . ?
C35 C36 C37 C39 35.8(2) . . . . ?
N32 C36 C37 C38 89.37(16) . . . . ?
C35 C36 C37 C38 -87.29(18) . . . . ?
C36 N32 B1 N12 -117.44(14) . . . . ?
N31 N32 B1 N12 54.15(15) . . . . ?
C36 N32 B1 N22 121.80(14) . . . . ?
N31 N32 B1 N22 -66.60(14) . . . . ?
C16 N12 B1 N32 116.25(14) . . . . ?
N11 N12 B1 N32 -62.87(15) . . . . ?
C16 N12 B1 N22 -122.09(14) . . . . ?
N11 N12 B1 N22 58.79(15) . . . . ?
C26 N22 B1 N32 -121.47(14) . . . . ?
N21 N22 B1 N32 65.18(15) . . . . ?
C26 N22 B1 N12 118.05(14) . . . . ?
N21 N22 B1 N12 -55.30(15) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-3


