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

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

data_exp_2907
_database_code_depnum_ccdc_archive 'CCDC 1464521'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C3 H2 Cu0.5 N8), 2(C H6 N3)'
_chemical_formula_sum            'C8 H16 Cu N22'
_chemical_formula_weight         483.97
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.6585(4)
_cell_length_b                   8.7138(3)
_cell_length_c                   9.7203(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.092(5)
_cell_angle_gamma                90.00
_cell_volume                     899.22(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    101.7
_cell_measurement_theta_max      29.3605
_cell_measurement_theta_min      2.9639
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4198
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      101.7
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   41.0000  117.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega   58.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   41.0000   35.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega    7.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   60.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000  -30.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0526947000
_diffrn_orient_matrix_UB_12      0.0318426000
_diffrn_orient_matrix_UB_13      -0.0293790000
_diffrn_orient_matrix_UB_21      0.0401837000
_diffrn_orient_matrix_UB_22      -0.0274388000
_diffrn_orient_matrix_UB_23      0.0567210000
_diffrn_orient_matrix_UB_31      0.0082708000
_diffrn_orient_matrix_UB_32      -0.0696533000
_diffrn_orient_matrix_UB_33      -0.0358124000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1544
_reflns_number_total             1756
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+0.8359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0762
_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. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.0000 0.5000 0.01097(13) Uani 1 2 d S . .
N5 N 0.94551(17) 0.1326(2) 0.65342(18) 0.0110(4) Uani 1 1 d . . .
N1 N 0.81842(17) -0.0690(2) 0.47580(19) 0.0104(4) Uani 1 1 d . . .
N8 N 0.85398(18) 0.2029(2) 0.8371(2) 0.0142(4) Uani 1 1 d . . .
C3 C 0.8538(2) 0.1021(3) 0.7351(2) 0.0110(5) Uani 1 1 d . . .
N10 N 0.55581(18) 0.0978(2) 1.1638(2) 0.0172(4) Uani 1 1 d . . .
H10A H 0.4872 0.1545 1.1588 0.021 Uiso 1 1 calc R . .
H10B H 0.5658 0.0235 1.2252 0.021 Uiso 1 1 calc R . .
N4 N 0.62554(18) -0.1287(2) 0.5189(2) 0.0139(4) Uani 1 1 d . . .
N2 N 0.75456(18) -0.1166(2) 0.35697(19) 0.0126(4) Uani 1 1 d . . .
N9 N 0.62925(18) 0.2360(2) 0.9863(2) 0.0157(4) Uani 1 1 d . . .
H9A H 0.6873 0.2529 0.9291 0.019 Uiso 1 1 calc R . .
H9B H 0.5611 0.2934 0.9823 0.019 Uiso 1 1 calc R . .
N3 N 0.63953(18) -0.1526(2) 0.3835(2) 0.0141(4) Uani 1 1 d . . .
N7 N 0.94986(18) 0.3004(2) 0.8169(2) 0.0143(4) Uani 1 1 d . . .
N6 N 1.00375(18) 0.2598(2) 0.7070(2) 0.0136(4) Uani 1 1 d . . .
C1 C 0.7638(2) -0.0292(3) 0.7184(2) 0.0126(5) Uani 1 1 d . . .
H1A H 0.7996 -0.1176 0.7726 0.015 Uiso 1 1 calc R . .
H1B H 0.6841 0.0002 0.7567 0.015 Uiso 1 1 calc R . .
C4 C 0.6445(2) 0.1243(3) 1.0785(2) 0.0139(5) Uani 1 1 d . . .
N11 N 0.74715(19) 0.0377(2) 1.0848(2) 0.0164(4) Uani 1 1 d . . .
H11A H 0.8052 0.0544 1.0276 0.020 Uiso 1 1 calc R . .
H11B H 0.7572 -0.0366 1.1461 0.020 Uiso 1 1 calc R . .
C2 C 0.7356(2) -0.0773(2) 0.5721(2) 0.0102(5) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.0123(18) . ?
Cu1 N5 2.0123(18) 3_756 ?
Cu1 N1 2.0203(18) . ?
Cu1 N1 2.0203(18) 3_756 ?
N5 C3 1.340(3) . ?
N5 N6 1.352(3) . ?
N1 N2 1.353(3) . ?
N1 C2 1.344(3) . ?
N8 C3 1.324(3) . ?
N8 N7 1.357(3) . ?
C3 C1 1.493(3) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C4 1.332(3) . ?
N4 N3 1.354(3) . ?
N4 C2 1.318(3) . ?
N2 N3 1.313(3) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C4 1.323(3) . ?
N7 N6 1.306(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.487(3) . ?
C4 N11 1.327(3) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?

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
N5 Cu1 N5 180.0 3_756 . ?
N5 Cu1 N1 94.55(7) 3_756 . ?
N5 Cu1 N1 85.45(7) . . ?
N5 Cu1 N1 94.55(7) . 3_756 ?
N5 Cu1 N1 85.45(7) 3_756 3_756 ?
N1 Cu1 N1 180.0 3_756 . ?
C3 N5 Cu1 126.84(15) . . ?
C3 N5 N6 105.57(18) . . ?
N6 N5 Cu1 127.10(14) . . ?
N2 N1 Cu1 126.51(14) . . ?
C2 N1 Cu1 128.04(15) . . ?
C2 N1 N2 105.45(18) . . ?
C3 N8 N7 104.98(18) . . ?
N5 C3 C1 125.7(2) . . ?
N8 C3 N5 111.1(2) . . ?
N8 C3 C1 123.2(2) . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
C2 N4 N3 105.23(18) . . ?
N3 N2 N1 108.26(18) . . ?
H9A N9 H9B 120.0 . . ?
C4 N9 H9A 120.0 . . ?
C4 N9 H9B 120.0 . . ?
N2 N3 N4 109.85(18) . . ?
N6 N7 N8 109.89(18) . . ?
N7 N6 N5 108.46(18) . . ?
C3 C1 H1A 109.0 . . ?
C3 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 C3 113.12(19) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N9 C4 N10 119.9(2) . . ?
N9 C4 N11 120.1(2) . . ?
N11 C4 N10 120.0(2) . . ?
C4 N11 H11A 120.0 . . ?
C4 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
N1 C2 C1 124.2(2) . . ?
N4 C2 N1 111.2(2) . . ?
N4 C2 C1 124.6(2) . . ?

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
Cu1 N5 C3 N8 171.41(14) . . . . ?
Cu1 N5 C3 C1 -7.1(3) . . . . ?
Cu1 N5 N6 N7 -171.13(14) . . . . ?
Cu1 N1 N2 N3 179.59(14) . . . . ?
Cu1 N1 C2 N4 -179.52(15) . . . . ?
Cu1 N1 C2 C1 2.5(3) . . . . ?
N5 Cu1 N5 C3 38(100) 3_756 . . . ?
N5 Cu1 N5 N6 -151(100) 3_756 . . . ?
N5 Cu1 N1 N2 150.84(18) . . . . ?
N5 Cu1 N1 N2 -29.16(18) 3_756 . . . ?
N5 Cu1 N1 C2 151.04(19) 3_756 . . . ?
N5 Cu1 N1 C2 -28.96(19) . . . . ?
N5 C3 C1 C2 -30.4(3) . . . . ?
N1 Cu1 N5 C3 -149.06(19) 3_756 . . . ?
N1 Cu1 N5 C3 30.94(19) . . . . ?
N1 Cu1 N5 N6 -158.34(18) . . . . ?
N1 Cu1 N5 N6 21.66(18) 3_756 . . . ?
N1 Cu1 N1 N2 134(100) 3_756 . . . ?
N1 Cu1 N1 C2 -45(100) 3_756 . . . ?
N1 N2 N3 N4 0.3(2) . . . . ?
N8 C3 C1 C2 151.2(2) . . . . ?
N8 N7 N6 N5 -1.0(2) . . . . ?
C3 N5 N6 N7 1.2(2) . . . . ?
C3 N8 N7 N6 0.4(2) . . . . ?
C3 C1 C2 N1 32.6(3) . . . . ?
C3 C1 C2 N4 -145.1(2) . . . . ?
N2 N1 C2 N4 0.6(2) . . . . ?
N2 N1 C2 C1 -177.3(2) . . . . ?
N3 N4 C2 N1 -0.5(2) . . . . ?
N3 N4 C2 C1 177.5(2) . . . . ?
N7 N8 C3 N5 0.3(2) . . . . ?
N7 N8 C3 C1 178.9(2) . . . . ?
N6 N5 C3 N8 -0.9(2) . . . . ?
N6 N5 C3 C1 -179.5(2) . . . . ?
C2 N1 N2 N3 -0.6(2) . . . . ?
C2 N4 N3 N2 0.1(2) . . . . ?

####################################################################### 
# 
# 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_bn4390
_database_code_depnum_ccdc_archive 'CCDC 1496932'
_audit_update_record             
;
2016-07-30 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        G2btm
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 N14'
_chemical_formula_weight         270.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   14.452(4)
_cell_length_b                   4.6313(13)
_cell_length_c                   17.861(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1195.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4736
_cell_measurement_theta_min      2.280
_cell_measurement_theta_max      31.492

_exptl_crystal_description       Chip
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11071
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         31.49
_reflns_number_total             3594
_reflns_number_gt                3266
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.1190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0085(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(17)
_refine_ls_number_reflns         3594
_refine_ls_number_parameters     221
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.50236(9) 0.9669(3) 0.17167(8) 0.0235(3) Uani 1 1 d . . .
N2 N 0.46623(9) 0.8386(3) 0.11098(7) 0.0257(3) Uani 1 1 d . . .
N3 N 0.50704(10) 0.9352(3) 0.05038(8) 0.0269(3) Uani 1 1 d . . .
N4 N 0.57210(10) 1.1315(3) 0.07026(7) 0.0259(3) Uani 1 1 d . . .
N5 N 0.75224(10) 0.9627(3) 0.21970(8) 0.0234(3) Uani 1 1 d . . .
N6 N 0.78232(10) 0.8258(3) 0.28169(8) 0.0267(3) Uani 1 1 d . . .
N7 N 0.73525(11) 0.9171(3) 0.33968(8) 0.0302(3) Uani 1 1 d . . .
N8 N 0.67264(11) 1.1179(3) 0.31763(7) 0.0291(3) Uani 1 1 d . . .
N9 N 0.67228(10) 0.6163(3) 0.59715(7) 0.0245(3) Uani 1 1 d . . .
N10 N 0.74285(10) 0.8723(3) 0.50223(8) 0.0277(3) Uani 1 1 d . . .
N11 N 0.63852(11) 0.5136(3) 0.47377(8) 0.0268(3) Uani 1 1 d . . .
N12 N 0.88612(10) 0.4082(3) 0.42202(8) 0.0258(3) Uani 1 1 d . . .
N13 N 0.92676(10) 0.3662(3) 0.29789(7) 0.0253(3) Uani 1 1 d . . .
N14 N 0.98444(10) 0.0457(3) 0.38504(7) 0.0248(3) Uani 1 1 d . . .
C1 C 0.56689(10) 1.1451(3) 0.14509(8) 0.0202(3) Uani 1 1 d . . .
C2 C 0.62871(12) 1.3267(3) 0.19345(10) 0.0236(3) Uani 1 1 d . . .
H2A H 0.6700 1.4444 0.1614 0.028 Uiso 1 1 calc R . .
H2B H 0.5906 1.4596 0.2240 0.028 Uiso 1 1 calc R . .
C3 C 0.68568(10) 1.1391(3) 0.24383(8) 0.0198(3) Uani 1 1 d . . .
C4 C 0.68470(10) 0.6690(3) 0.52506(7) 0.0203(3) Uani 1 1 d . . .
C5 C 0.93275(10) 0.2743(3) 0.36796(7) 0.0196(3) Uani 1 1 d . . .
H9A H 0.6308(12) 0.482(4) 0.6111(12) 0.023(5) Uiso 1 1 d . . .
H9B H 0.6968(14) 0.752(5) 0.6320(12) 0.044(6) Uiso 1 1 d . . .
H10A H 0.7809(13) 0.969(4) 0.5378(14) 0.034(6) Uiso 1 1 d . . .
H10B H 0.7493(14) 0.911(4) 0.4505(14) 0.032(5) Uiso 1 1 d . . .
H11A H 0.6016(16) 0.374(5) 0.4925(13) 0.040(6) Uiso 1 1 d . . .
H11B H 0.6554(14) 0.512(4) 0.4291(13) 0.033(5) Uiso 1 1 d . . .
H12A H 0.8935(14) 0.362(4) 0.4697(13) 0.037(5) Uiso 1 1 d . . .
H12B H 0.8466(16) 0.575(5) 0.4102(14) 0.051(7) Uiso 1 1 d . . .
H13A H 0.8896(16) 0.502(5) 0.2905(15) 0.046(7) Uiso 1 1 d . . .
H13B H 0.9455(18) 0.259(7) 0.2617(17) 0.069(8) Uiso 1 1 d . . .
H14A H 0.9874(15) 0.007(5) 0.4332(14) 0.038(6) Uiso 1 1 d . . .
H14B H 1.0230(18) -0.027(5) 0.3564(18) 0.055(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3326(19) . ?
N1 N2 1.3420(19) . ?
N2 N3 1.3113(19) . ?
N3 N4 1.3550(19) . ?
N4 C1 1.3400(19) . ?
N5 C3 1.333(2) . ?
N5 N6 1.3482(19) . ?
N6 N7 1.310(2) . ?
N7 N8 1.356(2) . ?
N8 C3 1.3351(18) . ?
N9 C4 1.3227(18) . ?
N9 H9A 0.898(19) . ?
N9 H9B 0.95(2) . ?
N10 C4 1.3264(19) . ?
N10 H10A 0.95(2) . ?
N10 H10B 0.95(2) . ?
N11 C4 1.3425(19) . ?
N11 H11A 0.90(2) . ?
N11 H11B 0.83(2) . ?
N12 C5 1.3308(19) . ?
N12 H12A 0.88(2) . ?
N12 H12B 0.98(2) . ?
N13 C5 1.3247(18) . ?
N13 H13A 0.84(2) . ?
N13 H13B 0.86(3) . ?
N14 C5 1.3314(19) . ?
N14 H14A 0.88(2) . ?
N14 H14B 0.83(3) . ?
C1 C2 1.501(2) . ?
C2 C3 1.498(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 N2 104.99(13) . . ?
N3 N2 N1 109.91(13) . . ?
N2 N3 N4 108.95(13) . . ?
C1 N4 N3 104.71(13) . . ?
C3 N5 N6 104.79(13) . . ?
N7 N6 N5 109.27(13) . . ?
N6 N7 N8 109.78(13) . . ?
C3 N8 N7 104.07(14) . . ?
C4 N9 H9A 119.2(13) . . ?
C4 N9 H9B 117.6(13) . . ?
H9A N9 H9B 121.6(18) . . ?
C4 N10 H10A 119.6(13) . . ?
C4 N10 H10B 119.8(13) . . ?
H10A N10 H10B 120.4(18) . . ?
C4 N11 H11A 115.2(15) . . ?
C4 N11 H11B 120.7(14) . . ?
H11A N11 H11B 121(2) . . ?
C5 N12 H12A 121.7(14) . . ?
C5 N12 H12B 120.3(15) . . ?
H12A N12 H12B 118(2) . . ?
C5 N13 H13A 115.6(19) . . ?
C5 N13 H13B 120(2) . . ?
H13A N13 H13B 121(3) . . ?
C5 N14 H14A 114.5(15) . . ?
C5 N14 H14B 124(2) . . ?
H14A N14 H14B 119(3) . . ?
N1 C1 N4 111.44(14) . . ?
N1 C1 C2 123.96(14) . . ?
N4 C1 C2 124.54(14) . . ?
C3 C2 C1 110.37(11) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N5 C3 N8 112.08(14) . . ?
N5 C3 C2 123.89(14) . . ?
N8 C3 C2 123.94(15) . . ?
N9 C4 N10 121.06(14) . . ?
N9 C4 N11 119.87(14) . . ?
N10 C4 N11 119.07(14) . . ?
N13 C5 N12 120.18(13) . . ?
N13 C5 N14 120.58(13) . . ?
N12 C5 N14 119.23(13) . . ?

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
C1 N1 N2 N3 -0.08(17) . . . . ?
N1 N2 N3 N4 0.21(17) . . . . ?
N2 N3 N4 C1 -0.25(16) . . . . ?
C3 N5 N6 N7 0.19(16) . . . . ?
N5 N6 N7 N8 -0.09(18) . . . . ?
N6 N7 N8 C3 -0.06(18) . . . . ?
N2 N1 C1 N4 -0.09(17) . . . . ?
N2 N1 C1 C2 -177.36(13) . . . . ?
N3 N4 C1 N1 0.21(17) . . . . ?
N3 N4 C1 C2 177.46(13) . . . . ?
N1 C1 C2 C3 60.5(2) . . . . ?
N4 C1 C2 C3 -116.43(16) . . . . ?
N6 N5 C3 N8 -0.24(17) . . . . ?
N6 N5 C3 C2 -177.05(13) . . . . ?
N7 N8 C3 N5 0.19(18) . . . . ?
N7 N8 C3 C2 177.00(13) . . . . ?
C1 C2 C3 N5 67.8(2) . . . . ?
C1 C2 C3 N8 -108.64(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        31.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_bn4388
_database_code_depnum_ccdc_archive 'CCDC 1496933'
_audit_update_record             
;
2016-07-30 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        G2btk
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 N14 O2'
_chemical_formula_weight         302.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   3.6071(14)
_cell_length_b                   19.316(8)
_cell_length_c                   18.825(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1311.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4049
_cell_measurement_theta_min      2.164
_cell_measurement_theta_max      31.492

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10577
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         29.99
_reflns_number_total             1893
_reflns_number_gt                1640
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0631P)²+0.6830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    X,Y,Z,Ueq
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1893
_refine_ls_number_parameters     125
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5000 0.25040(7) 0.2500 0.0233(3) Uani 1 2 d SD . .
N1 N 0.9495(3) 0.14870(6) 0.17290(6) 0.0212(3) Uani 1 1 d . . .
N5 N 0.2162(4) 0.36024(7) 0.16087(7) 0.0260(3) Uani 1 1 d . . .
O1 O 1.0000 -0.02005(8) 0.2500 0.0356(4) Uani 1 2 d S . .
N4 N 1.1885(4) 0.05400(6) 0.12427(6) 0.0238(3) Uani 1 1 d . . .
C1 C 1.0476(4) 0.08270(7) 0.18345(7) 0.0191(3) Uani 1 1 d . . .
N3 N 1.1780(4) 0.10452(7) 0.07606(6) 0.0264(3) Uani 1 1 d . . .
C3 C 0.0693(4) 0.36436(7) 0.09629(7) 0.0209(3) Uani 1 1 d . . .
N2 N 1.0322(4) 0.16106(6) 0.10493(6) 0.0247(3) Uani 1 1 d . . .
N6 N -0.0177(4) 0.30698(7) 0.06027(7) 0.0273(3) Uani 1 1 d . . .
N7 N 0.0043(4) 0.42543(7) 0.06707(7) 0.0270(3) Uani 1 1 d . . .
C2 C 1.0000 0.04333(10) 0.2500 0.0211(4) Uani 1 2 d S . .
H2 H 0.657(4) 0.2241(7) 0.2296(10) 0.048(6) Uiso 1 1 d D . .
H5A H 0.282(6) 0.3983(11) 0.1800(10) 0.035(5) Uiso 1 1 d . . .
H5B H 0.289(6) 0.3221(11) 0.1792(10) 0.036(5) Uiso 1 1 d . . .
H6A H -0.002(6) 0.2649(11) 0.0779(12) 0.039(6) Uiso 1 1 d . . .
H6B H -0.115(6) 0.3119(11) 0.0185(12) 0.040(6) Uiso 1 1 d . . .
H7A H 0.094(6) 0.4620(11) 0.0887(12) 0.042(6) Uiso 1 1 d . . .
H7B H -0.086(6) 0.4271(10) 0.0242(12) 0.036(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.853(8) . ?
N1 N2 1.3353(17) . ?
N1 C1 1.3379(18) . ?
N5 C3 1.3285(19) . ?
N5 H5A 0.85(2) . ?
N5 H5B 0.86(2) . ?
O1 C2 1.224(2) . ?
N4 N3 1.3333(17) . ?
N4 C1 1.3442(17) . ?
C1 C2 1.4755(17) . ?
N3 N2 1.3284(18) . ?
C3 N7 1.3226(19) . ?
C3 N6 1.3366(18) . ?
N6 H6A 0.88(2) . ?
N6 H6B 0.87(2) . ?
N7 H7A 0.88(2) . ?
N7 H7B 0.87(2) . ?
C2 C1 1.4756(17) 3_755 ?

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 N1 C1 104.69(11) . . ?
C3 N5 H5A 116.5(13) . . ?
C3 N5 H5B 123.0(13) . . ?
H5A N5 H5B 119.1(19) . . ?
N3 N4 C1 104.57(12) . . ?
N1 C1 N4 111.71(12) . . ?
N1 C1 C2 125.90(12) . . ?
N4 C1 C2 122.35(13) . . ?
N2 N3 N4 109.55(11) . . ?
N7 C3 N5 120.32(13) . . ?
N7 C3 N6 119.14(14) . . ?
N5 C3 N6 120.54(13) . . ?
N3 N2 N1 109.48(12) . . ?
C3 N6 H6A 124.1(14) . . ?
C3 N6 H6B 117.6(14) . . ?
H6A N6 H6B 118.0(19) . . ?
C3 N7 H7A 117.4(14) . . ?
C3 N7 H7B 119.0(13) . . ?
H7A N7 H7B 122.5(18) . . ?
O1 C2 C1 121.02(8) . . ?
O1 C2 C1 121.02(8) . 3_755 ?
C1 C2 C1 117.96(17) . 3_755 ?

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
N2 N1 C1 N4 0.09(16) . . . . ?
N2 N1 C1 C2 -177.81(12) . . . . ?
N3 N4 C1 N1 0.39(16) . . . . ?
N3 N4 C1 C2 178.39(11) . . . . ?
C1 N4 N3 N2 -0.74(16) . . . . ?
N4 N3 N2 N1 0.84(17) . . . . ?
C1 N1 N2 N3 -0.56(16) . . . . ?
N1 C1 C2 O1 159.62(11) . . . . ?
N4 C1 C2 O1 -18.08(15) . . . . ?
N1 C1 C2 C1 -20.38(11) . . . 3_755 ?
N4 C1 C2 C1 161.92(15) . . . 3_755 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_bn4391
_database_code_depnum_ccdc_archive 'CCDC 1496934'
_audit_update_record             
;
2016-07-30 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        AG2btm
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H16 N16'
_chemical_formula_weight         300.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   4.4701(14)
_cell_length_b                   17.557(6)
_cell_length_c                   8.400(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.512(3)
_cell_angle_gamma                90.00
_cell_volume                     658.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2694
_cell_measurement_theta_min      2.320
_cell_measurement_theta_max      31.492

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6559
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         31.54
_reflns_number_total             3615
_reflns_number_gt                2975
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(16)
_refine_ls_number_reflns         3615
_refine_ls_number_parameters     246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9864(3) 0.24102(7) 0.56161(14) 0.0222(3) Uani 1 1 d . . .
N2 N 1.1058(3) 0.29996(7) 0.64564(15) 0.0235(3) Uani 1 1 d . . .
N3 N 1.0006(3) 0.36397(7) 0.58434(15) 0.0262(3) Uani 1 1 d . . .
N4 N 0.8056(3) 0.34850(7) 0.45877(15) 0.0249(3) Uani 1 1 d . . .
N5 N 0.9449(3) 0.23104(7) 0.08432(14) 0.0200(3) Uani 1 1 d . . .
N6 N 1.1226(3) 0.17888(7) 0.01799(14) 0.0224(3) Uani 1 1 d . . .
N7 N 1.1068(3) 0.11466(7) 0.09613(15) 0.0251(3) Uani 1 1 d . . .
N8 N 0.9179(3) 0.12256(7) 0.21528(15) 0.0246(3) Uani 1 1 d . . .
N9 N 0.8050(3) 0.45498(8) 0.98796(16) 0.0242(3) Uani 1 1 d . . .
N10 N 0.9979(3) 0.41847(8) 1.10294(17) 0.0246(3) Uani 1 1 d . . .
N11 N 0.4300(3) 0.46064(8) 0.79176(17) 0.0252(3) Uani 1 1 d . . .
N12 N 0.5609(3) 0.34431(7) 0.90402(16) 0.0226(3) Uani 1 1 d . . .
N13 N 0.3993(3) 0.11494(7) 0.65641(15) 0.0225(3) Uani 1 1 d . . .
N14 N 0.6088(3) 0.12577(8) 0.78741(16) 0.0258(3) Uani 1 1 d . . .
N15 N 0.1360(3) 0.03185(9) 0.49109(17) 0.0258(3) Uani 1 1 d . . .
N16 N 0.5040(3) -0.01337(8) 0.67008(16) 0.0238(3) Uani 1 1 d . . .
C1 C 0.8026(3) 0.27308(8) 0.44803(18) 0.0180(3) Uani 1 1 d . . .
C2 C 0.6253(3) 0.23030(9) 0.31960(17) 0.0228(3) Uani 1 1 d . . .
H2A H 0.5057 0.1902 0.3687 0.027 Uiso 1 1 calc R . .
H2B H 0.4847 0.2657 0.2616 0.027 Uiso 1 1 calc R . .
C3 C 0.8253(3) 0.19466(8) 0.20456(16) 0.0181(3) Uani 1 1 d . . .
C4 C 0.6007(3) 0.41899(8) 0.89522(17) 0.0186(3) Uani 1 1 d . . .
C5 C 0.3479(3) 0.04392(8) 0.60706(16) 0.0191(3) Uani 1 1 d . . .
H9 H 0.822(4) 0.5041(12) 0.970(2) 0.040(5) Uiso 1 1 d . . .
H10A H 0.889(4) 0.4011(11) 1.173(2) 0.035(5) Uiso 1 1 d . . .
H10B H 1.083(4) 0.3746(12) 1.054(2) 0.042(5) Uiso 1 1 d . . .
H11A H 0.445(4) 0.5095(11) 0.802(2) 0.035(5) Uiso 1 1 d . . .
H11B H 0.274(5) 0.4356(12) 0.734(2) 0.053(6) Uiso 1 1 d . . .
H12A H 0.434(4) 0.3223(11) 0.837(2) 0.040(5) Uiso 1 1 d . . .
H12B H 0.697(5) 0.3184(12) 0.962(2) 0.047(6) Uiso 1 1 d . . .
H13 H 0.271(4) 0.1546(11) 0.629(2) 0.040(5) Uiso 1 1 d . . .
H14A H 0.510(4) 0.1515(11) 0.878(2) 0.040(5) Uiso 1 1 d . . .
H14B H 0.742(5) 0.1604(14) 0.768(3) 0.063(7) Uiso 1 1 d . . .
H15A H 0.064(5) 0.0657(14) 0.423(2) 0.063(7) Uiso 1 1 d . . .
H15B H 0.098(4) -0.0140(11) 0.460(2) 0.027(5) Uiso 1 1 d . . .
H16A H 0.472(4) -0.0613(11) 0.640(2) 0.042(6) Uiso 1 1 d . . .
H16B H 0.666(4) -0.0051(11) 0.757(2) 0.045(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3438(18) . ?
N1 N2 1.3445(17) . ?
N2 N3 1.3113(18) . ?
N3 N4 1.3543(17) . ?
N4 C1 1.3274(19) . ?
N5 C3 1.3342(18) . ?
N5 N6 1.3543(17) . ?
N6 N7 1.3089(18) . ?
N7 N8 1.3557(18) . ?
N8 C3 1.3332(19) . ?
N9 C4 1.3241(19) . ?
N9 N10 1.4089(19) . ?
N9 H9 0.88(2) . ?
N10 H10A 0.84(2) . ?
N10 H10B 0.96(2) . ?
N11 C4 1.3383(19) . ?
N11 H11A 0.865(19) . ?
N11 H11B 0.94(2) . ?
N12 C4 1.3259(19) . ?
N12 H12A 0.864(19) . ?
N12 H12B 0.88(2) . ?
N13 C5 1.3297(19) . ?
N13 N14 1.4133(17) . ?
N13 H13 0.925(18) . ?
N14 H14A 1.011(19) . ?
N14 H14B 0.87(2) . ?
N15 C5 1.3334(19) . ?
N15 H15A 0.87(2) . ?
N15 H15B 0.860(18) . ?
N16 C5 1.3166(19) . ?
N16 H16A 0.89(2) . ?
N16 H16B 1.01(2) . ?
C1 C2 1.500(2) . ?
C2 C3 1.493(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 N2 104.84(12) . . ?
N3 N2 N1 109.41(12) . . ?
N2 N3 N4 109.40(12) . . ?
C1 N4 N3 104.84(12) . . ?
C3 N5 N6 105.08(11) . . ?
N7 N6 N5 108.97(12) . . ?
N6 N7 N8 109.72(12) . . ?
C3 N8 N7 104.60(12) . . ?
C4 N9 N10 123.87(13) . . ?
C4 N9 H9 115.4(12) . . ?
N10 N9 H9 120.7(12) . . ?
N9 N10 H10A 106.6(13) . . ?
N9 N10 H10B 108.1(11) . . ?
H10A N10 H10B 105.7(17) . . ?
C4 N11 H11A 116.1(12) . . ?
C4 N11 H11B 117.3(13) . . ?
H11A N11 H11B 124.6(18) . . ?
C4 N12 H12A 119.5(12) . . ?
C4 N12 H12B 116.9(14) . . ?
H12A N12 H12B 121.9(17) . . ?
C5 N13 N14 117.54(12) . . ?
C5 N13 H13 122.3(11) . . ?
N14 N13 H13 117.9(11) . . ?
N13 N14 H14A 110.4(10) . . ?
N13 N14 H14B 112.2(14) . . ?
H14A N14 H14B 99.3(17) . . ?
C5 N15 H15A 126.0(15) . . ?
C5 N15 H15B 119.2(11) . . ?
H15A N15 H15B 112.5(19) . . ?
C5 N16 H16A 122.4(13) . . ?
C5 N16 H16B 121.4(11) . . ?
H16A N16 H16B 116.2(17) . . ?
N4 C1 N1 111.51(13) . . ?
N4 C1 C2 123.42(13) . . ?
N1 C1 C2 125.02(13) . . ?
C3 C2 C1 111.36(12) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N8 C3 N5 111.63(13) . . ?
N8 C3 C2 123.35(13) . . ?
N5 C3 C2 124.94(13) . . ?
N9 C4 N12 121.95(14) . . ?
N9 C4 N11 117.81(14) . . ?
N12 C4 N11 120.23(14) . . ?
N16 C5 N13 120.93(14) . . ?
N16 C5 N15 120.51(14) . . ?
N13 C5 N15 118.57(13) . . ?

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
C1 N1 N2 N3 -0.56(16) . . . . ?
N1 N2 N3 N4 0.71(16) . . . . ?
N2 N3 N4 C1 -0.56(16) . . . . ?
C3 N5 N6 N7 0.12(14) . . . . ?
N5 N6 N7 N8 0.28(15) . . . . ?
N6 N7 N8 C3 -0.56(15) . . . . ?
N3 N4 C1 N1 0.21(17) . . . . ?
N3 N4 C1 C2 -177.22(14) . . . . ?
N2 N1 C1 N4 0.21(17) . . . . ?
N2 N1 C1 C2 177.58(14) . . . . ?
N4 C1 C2 C3 109.36(17) . . . . ?
N1 C1 C2 C3 -67.72(19) . . . . ?
N7 N8 C3 N5 0.65(15) . . . . ?
N7 N8 C3 C2 -176.31(12) . . . . ?
N6 N5 C3 N8 -0.49(14) . . . . ?
N6 N5 C3 C2 176.41(12) . . . . ?
C1 C2 C3 N8 95.78(16) . . . . ?
C1 C2 C3 N5 -80.77(17) . . . . ?
N10 N9 C4 N12 0.2(2) . . . . ?
N10 N9 C4 N11 179.43(15) . . . . ?
N14 N13 C5 N16 -5.2(2) . . . . ?
N14 N13 C5 N15 175.34(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        31.54
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_bn4032a
_database_code_depnum_ccdc_archive 'CCDC 1496935'
_audit_update_record             
;
2016-07-30 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Co-btm/btk-G
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28.73 Co N33 O6.63'
_chemical_formula_weight         800.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.9362(16)
_cell_length_b                   12.6704(17)
_cell_length_c                   24.704(4)
_cell_angle_alpha                75.697(7)
_cell_angle_beta                 76.691(8)
_cell_angle_gamma                65.697(5)
_cell_volume                     3264.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    11092
_cell_measurement_theta_min      2.365
_cell_measurement_theta_max      29.127

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1647
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.7732
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35741
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         29.14
_reflns_number_total             17232
_reflns_number_gt                14361
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0865P)²+8.3600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17232
_refine_ls_number_parameters     966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44615(4) 1.22549(4) 0.336950(18) 0.02012(11) Uani 1 1 d . . .
Co2 Co 0.04976(4) 0.83193(4) 0.160277(19) 0.02149(11) Uani 1 1 d . . .
O1 O 0.5507(3) 1.1971(3) 0.14534(14) 0.0557(9) Uani 1 1 d . . .
O2 O 0.1072(3) 1.5688(3) 0.37701(17) 0.0640(11) Uani 1 1 d . . .
O4 O 0.4006(3) 0.4872(3) 0.14304(15) 0.0520(8) Uani 1 1 d . . .
O5 O -0.0569(4) 0.9213(4) 0.34153(15) 0.0673(11) Uani 1 1 d . . .
N1 N 0.5329(2) 1.2234(2) 0.39409(12) 0.0234(5) Uani 1 1 d . A .
N2 N 0.5267(3) 1.3222(2) 0.40827(13) 0.0267(6) Uani 1 1 d . . .
N3 N 0.5933(3) 1.2898(3) 0.44925(13) 0.0303(6) Uani 1 1 d . . .
N4 N 0.6433(3) 1.1714(3) 0.46220(13) 0.0310(6) Uani 1 1 d . A .
N5 N 0.5530(3) 0.8772(3) 0.40429(14) 0.0329(7) Uani 1 1 d . A .
N6 N 0.4718(3) 0.8926(3) 0.37012(15) 0.0358(7) Uani 1 1 d . . .
N7 N 0.4303(3) 1.0013(3) 0.34386(14) 0.0312(6) Uani 1 1 d . . .
N8 N 0.4847(2) 1.0592(2) 0.36094(12) 0.0237(5) Uani 1 1 d . A .
N9 N 0.5974(2) 1.1920(2) 0.28343(12) 0.0236(5) Uani 1 1 d . . .
N10 N 0.7071(3) 1.1752(3) 0.29555(14) 0.0306(6) Uani 1 1 d . . .
N11 N 0.7889(3) 1.1582(3) 0.24919(16) 0.0394(8) Uani 1 1 d . . .
N12 N 0.7352(3) 1.1647(3) 0.20635(15) 0.0365(7) Uani 1 1 d . . .
N13 N 0.3061(3) 1.2149(3) 0.20287(15) 0.0380(7) Uani 1 1 d . . .
N14 N 0.2101(3) 1.2258(3) 0.24489(15) 0.0368(7) Uani 1 1 d . . .
N15 N 0.2397(3) 1.2333(3) 0.29175(13) 0.0293(6) Uani 1 1 d . . .
N16 N 0.3577(2) 1.2257(2) 0.28058(12) 0.0237(5) Uani 1 1 d . . .
N17 N 0.4054(2) 1.3922(2) 0.31152(12) 0.0237(5) Uani 1 1 d . . .
N18 N 0.4806(3) 1.4359(3) 0.27209(14) 0.0339(7) Uani 1 1 d . . .
N19 N 0.4254(3) 1.5515(3) 0.26373(16) 0.0389(8) Uani 1 1 d . . .
N20 N 0.3158(3) 1.5858(3) 0.29682(15) 0.0368(7) Uani 1 1 d . . .
N21 N 0.1154(3) 1.3451(3) 0.43936(16) 0.0421(8) Uani 1 1 d . . .
N22 N 0.1578(3) 1.2282(3) 0.45748(18) 0.0489(10) Uani 1 1 d . . .
N23 N 0.2658(3) 1.1763(3) 0.42864(16) 0.0409(8) Uani 1 1 d . . .
N24 N 0.2969(3) 1.2597(2) 0.39108(12) 0.0261(6) Uani 1 1 d . . .
N25 N -0.0312(2) 0.8090(3) 0.10799(12) 0.0260(6) Uani 1 1 d . . .
N26 N -0.0083(3) 0.7027(3) 0.09680(14) 0.0338(7) Uani 1 1 d . . .
N27 N -0.0774(3) 0.7187(4) 0.05877(16) 0.0438(8) Uani 1 1 d . . .
N28 N -0.1463(3) 0.8347(4) 0.04490(15) 0.0448(9) Uani 1 1 d . . .
N29 N -0.0919(3) 1.1666(3) 0.07527(18) 0.0488(10) Uani 1 1 d . . .
N30 N -0.0048(4) 1.1696(3) 0.09968(19) 0.0514(10) Uani 1 1 d . . .
N31 N 0.0517(3) 1.0678(3) 0.12987(18) 0.0429(8) Uani 1 1 d . . .
N32 N 0.0009(3) 0.9949(3) 0.12532(13) 0.0299(6) Uani 1 1 d . . .
N33 N 0.0933(2) 0.6692(2) 0.19624(12) 0.0240(5) Uani 1 1 d . . .
N34 N 0.0162(3) 0.6304(3) 0.23661(14) 0.0330(7) Uani 1 1 d . . .
N35 N 0.0740(3) 0.5159(3) 0.25129(15) 0.0394(8) Uani 1 1 d . . .
N36 N 0.1876(3) 0.4790(3) 0.22171(14) 0.0357(7) Uani 1 1 d . . .
N37 N 0.3873(3) 0.6965(3) 0.06534(15) 0.0391(8) Uani 1 1 d . . .
N38 N 0.3419(3) 0.8096(3) 0.03933(16) 0.0436(9) Uani 1 1 d . . .
N39 N 0.2302(3) 0.8655(3) 0.06461(15) 0.0388(8) Uani 1 1 d . . .
N40 N 0.2011(3) 0.7888(3) 0.10759(13) 0.0286(6) Uani 1 1 d . . .
N41 N -0.1008(2) 0.8722(2) 0.21326(12) 0.0237(5) Uani 1 1 d . . .
N42 N -0.2074(3) 0.8751(3) 0.20353(13) 0.0309(6) Uani 1 1 d . . .
N43 N -0.2878(3) 0.8930(3) 0.25045(16) 0.0397(8) Uani 1 1 d . . .
N44 N -0.2349(3) 0.9006(3) 0.29098(15) 0.0389(7) Uani 1 1 d . . .
N45 N 0.1848(4) 0.9012(4) 0.27897(16) 0.0462(9) Uani 1 1 d . . .
N46 N 0.2794(3) 0.8818(4) 0.23711(18) 0.0492(9) Uani 1 1 d . . .
N47 N 0.2524(3) 0.8538(3) 0.19562(16) 0.0411(8) Uani 1 1 d . . .
N48 N 0.1359(3) 0.8559(3) 0.21024(14) 0.0308(6) Uani 1 1 d . . .
C1 C 0.6045(3) 1.1331(3) 0.42773(14) 0.0266(6) Uani 1 1 d . . .
C3 C 0.5593(3) 0.9819(3) 0.39782(15) 0.0269(7) Uani 1 1 d . . .
C4 C 0.6163(3) 1.1861(3) 0.22863(15) 0.0282(7) Uani 1 1 d . . .
C5 C 0.5223(4) 1.2002(3) 0.19558(16) 0.0335(8) Uani 1 1 d . . .
C6 C 0.3968(3) 1.2148(3) 0.22611(15) 0.0300(7) Uani 1 1 d . . .
C7 C 0.3053(3) 1.4856(3) 0.32621(16) 0.0297(7) Uani 1 1 d . . .
C8 C 0.1982(4) 1.4800(3) 0.36796(18) 0.0382(9) Uani 1 1 d . . .
C2 C 0.6424(4) 1.0072(3) 0.42516(17) 0.0350(8) Uani 0.734(13) 1 d P A 1
H2A H 0.6450 0.9620 0.4641 0.042 Uiso 0.734(13) 1 calc PR A 1
H2B H 0.7276 0.9790 0.4042 0.042 Uiso 0.734(13) 1 calc PR A 1
O3' O 0.7194(13) 0.9317(10) 0.4479(7) 0.068(6) Uani 0.266(13) 1 d P A 2
C2' C 0.6424(4) 1.0072(3) 0.42516(17) 0.0350(8) Uani 0.266(13) 1 d P A 2
C9 C 0.2039(3) 1.3627(3) 0.39870(16) 0.0307(7) Uani 1 1 d . . .
C10 C -0.1164(3) 0.8869(4) 0.07617(16) 0.0349(8) Uani 1 1 d . . .
C11 C -0.1731(4) 1.0150(4) 0.0767(2) 0.0452(10) Uani 1 1 d . . .
H11A H -0.2503 1.0327 0.1043 0.054 Uiso 1 1 calc R . .
H11B H -0.1955 1.0574 0.0390 0.054 Uiso 1 1 calc R . .
C12 C -0.0875(3) 1.0573(3) 0.09191(16) 0.0364(8) Uani 1 1 d . . .
C13 C 0.1970(3) 0.5756(3) 0.18799(15) 0.0264(6) Uani 1 1 d . . .
C14 C 0.3067(3) 0.5762(3) 0.14621(16) 0.0320(7) Uani 1 1 d . . .
C15 C 0.2977(3) 0.6864(3) 0.10727(16) 0.0291(7) Uani 1 1 d . . .
C16 C -0.1199(3) 0.8880(3) 0.26671(15) 0.0308(7) Uani 1 1 d . . .
C17 C -0.0280(4) 0.8978(4) 0.29433(18) 0.0437(10) Uani 1 1 d . . .
C18 C 0.0954(4) 0.8849(4) 0.26119(17) 0.0366(8) Uani 1 1 d . . .
C19 C -0.0939(3) 1.1317(4) 0.52126(17) 0.0340(8) Uani 1 1 d . . .
C20 C 0.2166(4) 1.4035(3) 0.54631(18) 0.0379(9) Uani 1 1 d . . .
C21 C 0.3766(4) 1.1201(3) 0.05621(17) 0.0347(8) Uani 1 1 d . . .
C22 C 0.6871(4) 1.4437(4) 0.02545(19) 0.0412(9) Uani 1 1 d . . .
C23 C -0.2348(4) 0.5213(4) 0.3215(2) 0.0449(10) Uani 1 1 d . . .
C24 C 0.7215(5) 1.5257(5) 0.1727(2) 0.0533(12) Uani 1 1 d . . .
N49 N -0.1825(3) 1.0912(3) 0.54393(16) 0.0421(8) Uani 1 1 d . . .
H49A H -0.1847 1.0538 0.5790 0.051 Uiso 1 1 calc R . .
H49B H -0.2397 1.1015 0.5240 0.051 Uiso 1 1 calc R . .
N50 N -0.0904(3) 1.1890(3) 0.46841(15) 0.0423(8) Uani 1 1 d . . .
H50A H -0.1476 1.2000 0.4484 0.051 Uiso 1 1 calc R . .
H50B H -0.0309 1.2160 0.4534 0.051 Uiso 1 1 calc R . .
N51 N -0.0065(4) 1.1177(4) 0.55013(16) 0.0506(10) Uani 1 1 d . . .
H51A H -0.0070 1.0805 0.5853 0.061 Uiso 1 1 calc R . .
H51B H 0.0520 1.1455 0.5342 0.061 Uiso 1 1 calc R . .
N52 N 0.1613(4) 1.3364(3) 0.58174(19) 0.0562(11) Uani 1 1 d . . .
H52A H 0.2054 1.2629 0.5948 0.067 Uiso 1 1 calc R . .
H52B H 0.0803 1.3653 0.5922 0.067 Uiso 1 1 calc R . .
N53 N 0.1511(3) 1.5144(3) 0.52621(16) 0.0421(8) Uani 1 1 d . . .
H53A H 0.1887 1.5583 0.5026 0.050 Uiso 1 1 calc R . .
H53B H 0.0702 1.5440 0.5364 0.050 Uiso 1 1 calc R . .
N54 N 0.3378(3) 1.3606(3) 0.53051(17) 0.0462(9) Uani 1 1 d . . .
H54A H 0.3822 1.2872 0.5435 0.055 Uiso 1 1 calc R . .
H54B H 0.3743 1.4054 0.5070 0.055 Uiso 1 1 calc R . .
N55 N 0.4737(3) 1.1430(3) 0.05802(15) 0.0386(8) Uani 1 1 d . . .
H55A H 0.5268 1.1485 0.0272 0.046 Uiso 1 1 calc R . .
H55B H 0.4855 1.1527 0.0901 0.046 Uiso 1 1 calc R . .
N56 N 0.2965(3) 1.1118(3) 0.10320(16) 0.0433(8) Uani 1 1 d . . .
H56A H 0.2314 1.0966 0.1023 0.052 Uiso 1 1 calc R . .
H56B H 0.3087 1.1216 0.1351 0.052 Uiso 1 1 calc R . .
N57 N 0.3600(4) 1.1059(4) 0.00874(17) 0.0511(10) Uani 1 1 d . . .
H57A H 0.4135 1.1116 -0.0219 0.061 Uiso 1 1 calc R . .
H57B H 0.2954 1.0906 0.0073 0.061 Uiso 1 1 calc R . .
N58 N 0.6480(3) 1.3913(3) 0.07624(17) 0.0524(10) Uani 1 1 d . . .
H58A H 0.5759 1.4286 0.0953 0.063 Uiso 1 1 calc R . .
H58B H 0.6946 1.3196 0.0905 0.063 Uiso 1 1 calc R . .
N59 N 0.6186(3) 1.5501(3) 0.00389(18) 0.0575(12) Uani 1 1 d . . .
H59A H 0.6431 1.5826 -0.0301 0.069 Uiso 1 1 calc R . .
H59B H 0.5481 1.5894 0.0234 0.069 Uiso 1 1 calc R . .
N60 N 0.7935(3) 1.3839(3) -0.00358(16) 0.0448(9) Uani 1 1 d . . .
H60A H 0.8185 1.4159 -0.0376 0.054 Uiso 1 1 calc R . .
H60B H 0.8392 1.3123 0.0112 0.054 Uiso 1 1 calc R . .
N61 N -0.1254(4) 0.4346(3) 0.32012(17) 0.0472(9) Uani 1 1 d . . .
H61A H -0.0586 0.4480 0.3021 0.057 Uiso 1 1 calc R . .
H61B H -0.1191 0.3631 0.3373 0.057 Uiso 1 1 calc R . .
N62 N -0.3358(4) 0.5020(4) 0.34891(19) 0.0569(11) Uani 1 1 d . . .
H62A H -0.3299 0.4307 0.3664 0.068 Uiso 1 1 calc R . .
H62B H -0.4087 0.5603 0.3497 0.068 Uiso 1 1 calc R . .
N63 N -0.2443(4) 0.6281(3) 0.2958(2) 0.0607(12) Uani 1 1 d . . .
H63A H -0.1775 0.6416 0.2777 0.073 Uiso 1 1 calc R . .
H63B H -0.3174 0.6862 0.2967 0.073 Uiso 1 1 calc R . .
N64 N 0.7351(4) 1.4283(4) 0.20894(19) 0.0547(11) Uani 1 1 d . . .
H64A H 0.6702 1.4190 0.2319 0.066 Uiso 1 1 calc R . .
H64B H 0.8091 1.3719 0.2104 0.066 Uiso 1 1 calc R . .
N65 N 0.6120(4) 1.6106(4) 0.1699(2) 0.0696(14) Uani 1 1 d . . .
H65A H 0.5464 1.6023 0.1926 0.084 Uiso 1 1 calc R . .
H65B H 0.6041 1.6757 0.1453 0.084 Uiso 1 1 calc R . .
N66 N 0.8230(5) 1.5338(5) 0.1382(3) 0.0908(19) Uani 1 1 d . . .
H66A H 0.8952 1.4750 0.1406 0.109 Uiso 1 1 calc R . .
H66B H 0.8177 1.5980 0.1132 0.109 Uiso 1 1 calc R . .
O6 O 0.5165(4) 0.8465(3) 0.10845(17) 0.0674(10) Uani 1 1 d . . .
O7 O -0.0042(4) 1.2937(5) 0.1915(2) 0.0963(18) Uani 1 1 d . . .
O8 O 0.8638(3) 1.2055(3) 0.35895(13) 0.0458(7) Uani 1 1 d . . .
H8A' H 0.9390 1.1674 0.3445 0.055 Uiso 1 1 d R . .
H8B' H 0.8169 1.1920 0.3431 0.055 Uiso 1 1 d R . .
O9 O 0.6432(3) 1.4123(3) 0.52688(13) 0.0417(7) Uani 1 1 d . . .
H9A H 0.6260 1.3815 0.5045 0.050 Uiso 1 1 d R . .
H9B H 0.6245 1.3857 0.5608 0.050 Uiso 1 1 d R . .
O10 O 0.1191(3) 1.0631(3) 0.35223(12) 0.0431(7) Uani 1 1 d . . .
O11 O 0.4250(3) 1.6969(3) 0.36023(13) 0.0459(7) Uani 1 1 d . . .
O12 O 0.0505(5) 1.3787(4) 0.0465(2) 0.0848(14) Uani 1 1 d . . .
O13 O 0.2167(3) 0.4102(3) 0.09558(14) 0.0525(8) Uani 1 1 d . . .
H13A H 0.1719 0.3923 0.0796 0.063 Uiso 1 1 d R . .
H13B H 0.2372 0.3586 0.1246 0.063 Uiso 1 1 d R . .
O14 O -0.5027(4) 0.9507(4) 0.1951(2) 0.0467(14) Uani 0.708(9) 1 d P B 1
H14B H -0.4451 0.9407 0.2126 0.056 Uiso 0.708(9) 1 d PR B 1
H14A H -0.5654 0.9457 0.2180 0.056 Uiso 0.708(9) 1 d PR B 1
O14' O -0.4680(13) 0.8362(16) 0.2296(8) 0.087(6) Uani 0.292(9) 1 d P B 2


_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 N1 1.923(3) . ?
Co1 N24 1.924(3) . ?
Co1 N8 1.926(3) . ?
Co1 N16 1.930(3) . ?
Co1 N17 1.932(3) . ?
Co1 N9 1.932(3) . ?
Co2 N25 1.917(3) . ?
Co2 N41 1.922(3) . ?
Co2 N48 1.923(3) . ?
Co2 N32 1.926(3) . ?
Co2 N40 1.927(3) . ?
Co2 N33 1.933(3) . ?
O1 C5 1.215(5) . ?
O2 C8 1.226(5) . ?
O4 C14 1.224(4) . ?
O5 C17 1.212(5) . ?
N1 C1 1.335(4) . ?
N1 N2 1.352(4) . ?
N2 N3 1.312(4) . ?
N3 N4 1.350(4) . ?
N4 C1 1.321(5) . ?
N5 C3 1.328(4) . ?
N5 N6 1.352(5) . ?
N6 N7 1.307(4) . ?
N7 N8 1.345(4) . ?
N8 C3 1.341(4) . ?
N9 N10 1.331(4) . ?
N9 C4 1.336(4) . ?
N10 N11 1.321(4) . ?
N11 N12 1.328(5) . ?
N12 C4 1.337(4) . ?
N13 C6 1.337(5) . ?
N13 N14 1.342(5) . ?
N14 N15 1.320(4) . ?
N15 N16 1.339(4) . ?
N16 C6 1.340(4) . ?
N17 N18 1.342(4) . ?
N17 C7 1.346(4) . ?
N18 N19 1.319(4) . ?
N19 N20 1.335(5) . ?
N20 C7 1.337(5) . ?
N21 C9 1.331(5) . ?
N21 N22 1.345(5) . ?
N22 N23 1.308(5) . ?
N23 N24 1.340(4) . ?
N24 C9 1.343(4) . ?
N25 C10 1.336(4) . ?
N25 N26 1.347(4) . ?
N26 N27 1.314(5) . ?
N27 N28 1.356(5) . ?
N28 C10 1.317(5) . ?
N29 C12 1.326(5) . ?
N29 N30 1.334(6) . ?
N30 N31 1.310(5) . ?
N31 N32 1.334(4) . ?
N32 C12 1.346(5) . ?
N33 C13 1.332(4) . ?
N33 N34 1.339(4) . ?
N34 N35 1.320(4) . ?
N35 N36 1.335(4) . ?
N36 C13 1.331(4) . ?
N37 C15 1.330(5) . ?
N37 N38 1.351(5) . ?
N38 N39 1.314(4) . ?
N39 N40 1.339(4) . ?
N40 C15 1.335(4) . ?
N41 N42 1.333(4) . ?
N41 C16 1.338(4) . ?
N42 N43 1.324(4) . ?
N43 N44 1.342(5) . ?
N44 C16 1.326(5) . ?
N45 N46 1.329(5) . ?
N45 C18 1.348(5) . ?
N46 N47 1.307(5) . ?
N47 N48 1.345(4) . ?
N48 C18 1.325(5) . ?
C1 C2 1.482(5) . ?
C3 C2 1.490(5) . ?
C4 C5 1.464(5) . ?
C5 C6 1.472(5) . ?
C7 C8 1.461(5) . ?
C8 C9 1.474(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 C11 1.481(6) . ?
C11 C12 1.482(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.469(5) . ?
C14 C15 1.466(5) . ?
C16 C17 1.477(6) . ?
C17 C18 1.477(6) . ?
C19 N49 1.315(5) . ?
C19 N51 1.324(5) . ?
C19 N50 1.328(5) . ?
C20 N54 1.318(5) . ?
C20 N52 1.325(5) . ?
C20 N53 1.327(5) . ?
C21 N57 1.299(5) . ?
C21 N55 1.318(5) . ?
C21 N56 1.336(5) . ?
C22 N59 1.307(5) . ?
C22 N60 1.326(5) . ?
C22 N58 1.344(5) . ?
C23 N61 1.315(6) . ?
C23 N63 1.315(6) . ?
C23 N62 1.326(5) . ?
C24 N64 1.308(6) . ?
C24 N65 1.310(7) . ?
C24 N66 1.337(6) . ?
N49 H49A 0.8800 . ?
N49 H49B 0.8800 . ?
N50 H50A 0.8800 . ?
N50 H50B 0.8800 . ?
N51 H51A 0.8800 . ?
N51 H51B 0.8800 . ?
N52 H52A 0.8800 . ?
N52 H52B 0.8800 . ?
N53 H53A 0.8800 . ?
N53 H53B 0.8800 . ?
N54 H54A 0.8800 . ?
N54 H54B 0.8800 . ?
N55 H55A 0.8800 . ?
N55 H55B 0.8800 . ?
N56 H56A 0.8800 . ?
N56 H56B 0.8800 . ?
N57 H57A 0.8800 . ?
N57 H57B 0.8800 . ?
N58 H58A 0.8800 . ?
N58 H58B 0.8800 . ?
N59 H59A 0.8800 . ?
N59 H59B 0.8800 . ?
N60 H60A 0.8800 . ?
N60 H60B 0.8800 . ?
N61 H61A 0.8800 . ?
N61 H61B 0.8800 . ?
N62 H62A 0.8800 . ?
N62 H62B 0.8800 . ?
N63 H63A 0.8800 . ?
N63 H63B 0.8800 . ?
N64 H64A 0.8800 . ?
N64 H64B 0.8800 . ?
N65 H65A 0.8800 . ?
N65 H65B 0.8800 . ?
N66 H66A 0.8800 . ?
N66 H66B 0.8800 . ?
O8 H8A' 0.8645 . ?
O8 H8B' 0.8422 . ?
O9 H9A 0.8506 . ?
O9 H9B 0.8383 . ?
O13 H13A 0.8555 . ?
O13 H13B 0.8480 . ?
O14 H14B 0.8443 . ?
O14 H14A 0.8437 . ?
O14' H14B 1.4049 . ?
O14' H14A 1.4098 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N24 88.18(12) . . ?
N1 Co1 N8 89.72(12) . . ?
N24 Co1 N8 90.72(12) . . ?
N1 Co1 N16 178.94(12) . . ?
N24 Co1 N16 91.13(12) . . ?
N8 Co1 N16 89.49(12) . . ?
N1 Co1 N17 91.68(12) . . ?
N24 Co1 N17 89.32(12) . . ?
N8 Co1 N17 178.61(12) . . ?
N16 Co1 N17 89.12(11) . . ?
N1 Co1 N9 90.85(12) . . ?
N24 Co1 N9 178.98(12) . . ?
N8 Co1 N9 89.57(11) . . ?
N16 Co1 N9 89.85(12) . . ?
N17 Co1 N9 90.41(11) . . ?
N25 Co2 N41 91.63(12) . . ?
N25 Co2 N48 177.69(13) . . ?
N41 Co2 N48 90.50(12) . . ?
N25 Co2 N32 88.49(13) . . ?
N41 Co2 N32 89.05(12) . . ?
N48 Co2 N32 90.67(13) . . ?
N25 Co2 N40 88.18(12) . . ?
N41 Co2 N40 179.02(12) . . ?
N48 Co2 N40 89.70(13) . . ?
N32 Co2 N40 91.91(12) . . ?
N25 Co2 N33 90.81(12) . . ?
N41 Co2 N33 89.29(11) . . ?
N48 Co2 N33 90.10(13) . . ?
N32 Co2 N33 178.18(12) . . ?
N40 Co2 N33 89.74(12) . . ?
C1 N1 N2 106.6(3) . . ?
C1 N1 Co1 130.4(2) . . ?
N2 N1 Co1 123.0(2) . . ?
N3 N2 N1 107.3(3) . . ?
N2 N3 N4 110.3(3) . . ?
C1 N4 N3 105.3(3) . . ?
C3 N5 N6 105.0(3) . . ?
N7 N6 N5 110.9(3) . . ?
N6 N7 N8 107.0(3) . . ?
C3 N8 N7 107.3(3) . . ?
C3 N8 Co1 129.9(2) . . ?
N7 N8 Co1 122.7(2) . . ?
N10 N9 C4 105.7(3) . . ?
N10 N9 Co1 123.9(2) . . ?
C4 N9 Co1 130.3(2) . . ?
N11 N10 N9 108.1(3) . . ?
N10 N11 N12 110.8(3) . . ?
N11 N12 C4 104.2(3) . . ?
C6 N13 N14 104.7(3) . . ?
N15 N14 N13 110.8(3) . . ?
N14 N15 N16 107.4(3) . . ?
N15 N16 C6 106.8(3) . . ?
N15 N16 Co1 123.1(2) . . ?
C6 N16 Co1 130.1(2) . . ?
N18 N17 C7 106.0(3) . . ?
N18 N17 Co1 122.7(2) . . ?
C7 N17 Co1 131.3(2) . . ?
N19 N18 N17 107.6(3) . . ?
N18 N19 N20 111.2(3) . . ?
N19 N20 C7 104.5(3) . . ?
C9 N21 N22 104.8(3) . . ?
N23 N22 N21 110.7(3) . . ?
N22 N23 N24 107.7(3) . . ?
N23 N24 C9 106.5(3) . . ?
N23 N24 Co1 123.1(2) . . ?
C9 N24 Co1 130.3(2) . . ?
C10 N25 N26 106.3(3) . . ?
C10 N25 Co2 130.4(3) . . ?
N26 N25 Co2 123.3(2) . . ?
N27 N26 N25 107.5(3) . . ?
N26 N27 N28 110.2(3) . . ?
C10 N28 N27 104.8(3) . . ?
C12 N29 N30 104.4(4) . . ?
N31 N30 N29 111.8(3) . . ?
N30 N31 N32 106.9(4) . . ?
N31 N32 C12 106.7(3) . . ?
N31 N32 Co2 125.0(3) . . ?
C12 N32 Co2 128.3(3) . . ?
C13 N33 N34 106.3(3) . . ?
C13 N33 Co2 130.6(2) . . ?
N34 N33 Co2 123.1(2) . . ?
N35 N34 N33 107.4(3) . . ?
N34 N35 N36 110.8(3) . . ?
C13 N36 N35 104.6(3) . . ?
C15 N37 N38 104.7(3) . . ?
N39 N38 N37 110.5(3) . . ?
N38 N39 N40 107.5(3) . . ?
C15 N40 N39 106.9(3) . . ?
C15 N40 Co2 129.8(2) . . ?
N39 N40 Co2 123.1(2) . . ?
N42 N41 C16 106.4(3) . . ?
N42 N41 Co2 123.0(2) . . ?
C16 N41 Co2 130.2(2) . . ?
N43 N42 N41 107.4(3) . . ?
N42 N43 N44 110.7(3) . . ?
C16 N44 N43 104.3(3) . . ?
N46 N45 C18 105.2(3) . . ?
N47 N46 N45 110.7(3) . . ?
N46 N47 N48 107.6(3) . . ?
C18 N48 N47 106.9(3) . . ?
C18 N48 Co2 129.8(3) . . ?
N47 N48 Co2 123.1(3) . . ?
N4 C1 N1 110.4(3) . . ?
N4 C1 C2 124.0(3) . . ?
N1 C1 C2 125.5(3) . . ?
N5 C3 N8 109.8(3) . . ?
N5 C3 C2 124.7(3) . . ?
N8 C3 C2 125.4(3) . . ?
N9 C4 N12 111.2(3) . . ?
N9 C4 C5 126.1(3) . . ?
N12 C4 C5 122.7(3) . . ?
O1 C5 C4 119.6(4) . . ?
O1 C5 C6 123.2(4) . . ?
C4 C5 C6 117.2(3) . . ?
N13 C6 N16 110.3(3) . . ?
N13 C6 C5 123.6(3) . . ?
N16 C6 C5 126.0(3) . . ?
N20 C7 N17 110.7(3) . . ?
N20 C7 C8 124.0(3) . . ?
N17 C7 C8 125.2(3) . . ?
O2 C8 C7 121.6(4) . . ?
O2 C8 C9 121.3(4) . . ?
C7 C8 C9 117.2(3) . . ?
C1 C2 C3 114.4(3) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N21 C9 N24 110.2(3) . . ?
N21 C9 C8 123.5(3) . . ?
N24 C9 C8 126.3(3) . . ?
N28 C10 N25 111.1(4) . . ?
N28 C10 C11 124.0(4) . . ?
N25 C10 C11 124.8(4) . . ?
C10 C11 C12 111.8(3) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N29 C12 N32 110.3(4) . . ?
N29 C12 C11 123.3(4) . . ?
N32 C12 C11 126.4(3) . . ?
N36 C13 N33 110.9(3) . . ?
N36 C13 C14 123.7(3) . . ?
N33 C13 C14 125.4(3) . . ?
O4 C14 C15 121.3(3) . . ?
O4 C14 C13 121.2(3) . . ?
C15 C14 C13 117.4(3) . . ?
N37 C15 N40 110.4(3) . . ?
N37 C15 C14 123.3(3) . . ?
N40 C15 C14 126.2(3) . . ?
N44 C16 N41 111.2(3) . . ?
N44 C16 C17 123.9(3) . . ?
N41 C16 C17 124.7(3) . . ?
O5 C17 C18 122.2(4) . . ?
O5 C17 C16 120.1(4) . . ?
C18 C17 C16 117.6(3) . . ?
N48 C18 N45 109.6(4) . . ?
N48 C18 C17 126.2(3) . . ?
N45 C18 C17 124.3(4) . . ?
N49 C19 N51 121.5(4) . . ?
N49 C19 N50 120.4(4) . . ?
N51 C19 N50 118.2(4) . . ?
N54 C20 N52 120.2(4) . . ?
N54 C20 N53 119.2(4) . . ?
N52 C20 N53 120.6(4) . . ?
N57 C21 N55 119.6(4) . . ?
N57 C21 N56 120.9(4) . . ?
N55 C21 N56 119.6(4) . . ?
N59 C22 N60 120.4(4) . . ?
N59 C22 N58 120.5(4) . . ?
N60 C22 N58 119.0(4) . . ?
N61 C23 N63 120.0(4) . . ?
N61 C23 N62 120.4(4) . . ?
N63 C23 N62 119.6(4) . . ?
N64 C24 N65 120.8(5) . . ?
N64 C24 N66 117.3(5) . . ?
N65 C24 N66 121.9(5) . . ?
C19 N49 H49A 120.0 . . ?
C19 N49 H49B 120.0 . . ?
H49A N49 H49B 120.0 . . ?
C19 N50 H50A 120.0 . . ?
C19 N50 H50B 120.0 . . ?
H50A N50 H50B 120.0 . . ?
C19 N51 H51A 120.0 . . ?
C19 N51 H51B 120.0 . . ?
H51A N51 H51B 120.0 . . ?
C20 N52 H52A 120.0 . . ?
C20 N52 H52B 120.0 . . ?
H52A N52 H52B 120.0 . . ?
C20 N53 H53A 120.0 . . ?
C20 N53 H53B 120.0 . . ?
H53A N53 H53B 120.0 . . ?
C20 N54 H54A 120.0 . . ?
C20 N54 H54B 120.0 . . ?
H54A N54 H54B 120.0 . . ?
C21 N55 H55A 120.0 . . ?
C21 N55 H55B 120.0 . . ?
H55A N55 H55B 120.0 . . ?
C21 N56 H56A 120.0 . . ?
C21 N56 H56B 120.0 . . ?
H56A N56 H56B 120.0 . . ?
C21 N57 H57A 120.0 . . ?
C21 N57 H57B 120.0 . . ?
H57A N57 H57B 120.0 . . ?
C22 N58 H58A 120.0 . . ?
C22 N58 H58B 120.0 . . ?
H58A N58 H58B 120.0 . . ?
C22 N59 H59A 120.0 . . ?
C22 N59 H59B 120.0 . . ?
H59A N59 H59B 120.0 . . ?
C22 N60 H60A 120.0 . . ?
C22 N60 H60B 120.0 . . ?
H60A N60 H60B 120.0 . . ?
C23 N61 H61A 120.0 . . ?
C23 N61 H61B 120.0 . . ?
H61A N61 H61B 120.0 . . ?
C23 N62 H62A 120.0 . . ?
C23 N62 H62B 120.0 . . ?
H62A N62 H62B 120.0 . . ?
C23 N63 H63A 120.0 . . ?
C23 N63 H63B 120.0 . . ?
H63A N63 H63B 120.0 . . ?
C24 N64 H64A 120.0 . . ?
C24 N64 H64B 120.0 . . ?
H64A N64 H64B 120.0 . . ?
C24 N65 H65A 120.0 . . ?
C24 N65 H65B 120.0 . . ?
H65A N65 H65B 120.0 . . ?
C24 N66 H66A 120.0 . . ?
C24 N66 H66B 120.0 . . ?
H66A N66 H66B 120.0 . . ?
H8A' O8 H8B' 106.4 . . ?
H9A O9 H9B 112.1 . . ?
H13A O13 H13B 108.5 . . ?
H14B O14 H14A 110.5 . . ?
H14B O14' H14A 59.0 . . ?

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
N24 Co1 N1 C1 99.9(3) . . . . ?
N8 Co1 N1 C1 9.1(3) . . . . ?
N16 Co1 N1 C1 51(7) . . . . ?
N17 Co1 N1 C1 -170.9(3) . . . . ?
N9 Co1 N1 C1 -80.4(3) . . . . ?
N24 Co1 N1 N2 -78.1(3) . . . . ?
N8 Co1 N1 N2 -168.8(3) . . . . ?
N16 Co1 N1 N2 -127(6) . . . . ?
N17 Co1 N1 N2 11.2(3) . . . . ?
N9 Co1 N1 N2 101.6(3) . . . . ?
C1 N1 N2 N3 0.0(4) . . . . ?
Co1 N1 N2 N3 178.3(2) . . . . ?
N1 N2 N3 N4 0.1(4) . . . . ?
N2 N3 N4 C1 -0.2(4) . . . . ?
C3 N5 N6 N7 0.1(4) . . . . ?
N5 N6 N7 N8 -0.1(4) . . . . ?
N6 N7 N8 C3 0.1(4) . . . . ?
N6 N7 N8 Co1 -176.6(2) . . . . ?
N1 Co1 N8 C3 -8.2(3) . . . . ?
N24 Co1 N8 C3 -96.4(3) . . . . ?
N16 Co1 N8 C3 172.5(3) . . . . ?
N17 Co1 N8 C3 172(27) . . . . ?
N9 Co1 N8 C3 82.6(3) . . . . ?
N1 Co1 N8 N7 167.6(3) . . . . ?
N24 Co1 N8 N7 79.4(3) . . . . ?
N16 Co1 N8 N7 -11.7(3) . . . . ?
N17 Co1 N8 N7 -12(5) . . . . ?
N9 Co1 N8 N7 -101.6(3) . . . . ?
N1 Co1 N9 N10 1.5(3) . . . . ?
N24 Co1 N9 N10 19(7) . . . . ?
N8 Co1 N9 N10 -88.2(3) . . . . ?
N16 Co1 N9 N10 -177.7(3) . . . . ?
N17 Co1 N9 N10 93.2(3) . . . . ?
N1 Co1 N9 C4 -175.0(3) . . . . ?
N24 Co1 N9 C4 -158(7) . . . . ?
N8 Co1 N9 C4 95.3(3) . . . . ?
N16 Co1 N9 C4 5.8(3) . . . . ?
N17 Co1 N9 C4 -83.3(3) . . . . ?
C4 N9 N10 N11 -0.8(4) . . . . ?
Co1 N9 N10 N11 -178.0(2) . . . . ?
N9 N10 N11 N12 0.6(4) . . . . ?
N10 N11 N12 C4 -0.2(4) . . . . ?
C6 N13 N14 N15 0.6(4) . . . . ?
N13 N14 N15 N16 -0.8(4) . . . . ?
N14 N15 N16 C6 0.6(4) . . . . ?
N14 N15 N16 Co1 -177.3(2) . . . . ?
N1 Co1 N16 N15 42(7) . . . . ?
N24 Co1 N16 N15 -7.3(3) . . . . ?
N8 Co1 N16 N15 83.4(3) . . . . ?
N17 Co1 N16 N15 -96.6(3) . . . . ?
N9 Co1 N16 N15 173.0(3) . . . . ?
N1 Co1 N16 C6 -136(6) . . . . ?
N24 Co1 N16 C6 175.3(3) . . . . ?
N8 Co1 N16 C6 -94.0(3) . . . . ?
N17 Co1 N16 C6 86.0(3) . . . . ?
N9 Co1 N16 C6 -4.4(3) . . . . ?
N1 Co1 N17 N18 88.3(3) . . . . ?
N24 Co1 N17 N18 176.4(3) . . . . ?
N8 Co1 N17 N18 -92(5) . . . . ?
N16 Co1 N17 N18 -92.4(3) . . . . ?
N9 Co1 N17 N18 -2.6(3) . . . . ?
N1 Co1 N17 C7 -92.4(3) . . . . ?
N24 Co1 N17 C7 -4.2(3) . . . . ?
N8 Co1 N17 C7 88(5) . . . . ?
N16 Co1 N17 C7 86.9(3) . . . . ?
N9 Co1 N17 C7 176.8(3) . . . . ?
C7 N17 N18 N19 -0.5(4) . . . . ?
Co1 N17 N18 N19 179.0(2) . . . . ?
N17 N18 N19 N20 0.4(4) . . . . ?
N18 N19 N20 C7 -0.2(4) . . . . ?
C9 N21 N22 N23 -1.3(5) . . . . ?
N21 N22 N23 N24 0.7(5) . . . . ?
N22 N23 N24 C9 0.1(5) . . . . ?
N22 N23 N24 Co1 -177.7(3) . . . . ?
N1 Co1 N24 N23 -85.0(3) . . . . ?
N8 Co1 N24 N23 4.7(3) . . . . ?
N16 Co1 N24 N23 94.2(3) . . . . ?
N17 Co1 N24 N23 -176.7(3) . . . . ?
N9 Co1 N24 N23 -102(7) . . . . ?
N1 Co1 N24 C9 97.7(3) . . . . ?
N8 Co1 N24 C9 -172.6(3) . . . . ?
N16 Co1 N24 C9 -83.1(3) . . . . ?
N17 Co1 N24 C9 6.0(3) . . . . ?
N9 Co1 N24 C9 80(7) . . . . ?
N41 Co2 N25 C10 70.7(3) . . . . ?
N48 Co2 N25 C10 -87(3) . . . . ?
N32 Co2 N25 C10 -18.3(3) . . . . ?
N40 Co2 N25 C10 -110.2(3) . . . . ?
N33 Co2 N25 C10 160.0(3) . . . . ?
N41 Co2 N25 N26 -109.4(3) . . . . ?
N48 Co2 N25 N26 93(3) . . . . ?
N32 Co2 N25 N26 161.6(3) . . . . ?
N40 Co2 N25 N26 69.6(3) . . . . ?
N33 Co2 N25 N26 -20.1(3) . . . . ?
C10 N25 N26 N27 0.9(4) . . . . ?
Co2 N25 N26 N27 -179.0(2) . . . . ?
N25 N26 N27 N28 -0.3(4) . . . . ?
N26 N27 N28 C10 -0.4(5) . . . . ?
C12 N29 N30 N31 0.2(5) . . . . ?
N29 N30 N31 N32 0.1(5) . . . . ?
N30 N31 N32 C12 -0.4(4) . . . . ?
N30 N31 N32 Co2 179.1(3) . . . . ?
N25 Co2 N32 N31 -161.6(3) . . . . ?
N41 Co2 N32 N31 106.7(3) . . . . ?
N48 Co2 N32 N31 16.2(3) . . . . ?
N40 Co2 N32 N31 -73.5(3) . . . . ?
N33 Co2 N32 N31 131(4) . . . . ?
N25 Co2 N32 C12 17.7(3) . . . . ?
N41 Co2 N32 C12 -74.0(3) . . . . ?
N48 Co2 N32 C12 -164.4(3) . . . . ?
N40 Co2 N32 C12 105.8(3) . . . . ?
N33 Co2 N32 C12 -50(4) . . . . ?
N25 Co2 N33 C13 95.1(3) . . . . ?
N41 Co2 N33 C13 -173.3(3) . . . . ?
N48 Co2 N33 C13 -82.8(3) . . . . ?
N32 Co2 N33 C13 162(4) . . . . ?
N40 Co2 N33 C13 6.9(3) . . . . ?
N25 Co2 N33 N34 -84.5(3) . . . . ?
N41 Co2 N33 N34 7.2(3) . . . . ?
N48 Co2 N33 N34 97.7(3) . . . . ?
N32 Co2 N33 N34 -17(4) . . . . ?
N40 Co2 N33 N34 -172.6(3) . . . . ?
C13 N33 N34 N35 -0.4(4) . . . . ?
Co2 N33 N34 N35 179.3(3) . . . . ?
N33 N34 N35 N36 0.4(5) . . . . ?
N34 N35 N36 C13 -0.2(5) . . . . ?
C15 N37 N38 N39 0.4(5) . . . . ?
N37 N38 N39 N40 -0.3(5) . . . . ?
N38 N39 N40 C15 0.1(5) . . . . ?
N38 N39 N40 Co2 176.2(3) . . . . ?
N25 Co2 N40 C15 -99.6(3) . . . . ?
N41 Co2 N40 C15 -21(7) . . . . ?
N48 Co2 N40 C15 81.3(3) . . . . ?
N32 Co2 N40 C15 171.9(3) . . . . ?
N33 Co2 N40 C15 -8.8(3) . . . . ?
N25 Co2 N40 N39 85.2(3) . . . . ?
N41 Co2 N40 N39 164(27) . . . . ?
N48 Co2 N40 N39 -93.9(3) . . . . ?
N32 Co2 N40 N39 -3.2(3) . . . . ?
N33 Co2 N40 N39 176.0(3) . . . . ?
N25 Co2 N41 N42 -0.3(3) . . . . ?
N48 Co2 N41 N42 178.9(3) . . . . ?
N32 Co2 N41 N42 88.2(3) . . . . ?
N40 Co2 N41 N42 -79(7) . . . . ?
N33 Co2 N41 N42 -91.0(3) . . . . ?
N25 Co2 N41 C16 170.9(3) . . . . ?
N48 Co2 N41 C16 -10.0(3) . . . . ?
N32 Co2 N41 C16 -100.7(3) . . . . ?
N40 Co2 N41 C16 92(7) . . . . ?
N33 Co2 N41 C16 80.1(3) . . . . ?
C16 N41 N42 N43 0.3(4) . . . . ?
Co2 N41 N42 N43 173.3(2) . . . . ?
N41 N42 N43 N44 -0.7(4) . . . . ?
N42 N43 N44 C16 0.7(4) . . . . ?
C18 N45 N46 N47 -0.6(5) . . . . ?
N45 N46 N47 N48 0.7(5) . . . . ?
N46 N47 N48 C18 -0.4(5) . . . . ?
N46 N47 N48 Co2 175.2(3) . . . . ?
N25 Co2 N48 C18 160(3) . . . . ?
N41 Co2 N48 C18 2.0(4) . . . . ?
N32 Co2 N48 C18 91.0(4) . . . . ?
N40 Co2 N48 C18 -177.1(4) . . . . ?
N33 Co2 N48 C18 -87.3(4) . . . . ?
N25 Co2 N48 N47 -15(3) . . . . ?
N41 Co2 N48 N47 -172.6(3) . . . . ?
N32 Co2 N48 N47 -83.6(3) . . . . ?
N40 Co2 N48 N47 8.3(3) . . . . ?
N33 Co2 N48 N47 98.1(3) . . . . ?
N3 N4 C1 N1 0.1(4) . . . . ?
N3 N4 C1 C2 176.8(3) . . . . ?
N2 N1 C1 N4 -0.1(4) . . . . ?
Co1 N1 C1 N4 -178.3(2) . . . . ?
N2 N1 C1 C2 -176.6(3) . . . . ?
Co1 N1 C1 C2 5.2(5) . . . . ?
N6 N5 C3 N8 0.0(4) . . . . ?
N6 N5 C3 C2 -176.9(3) . . . . ?
N7 N8 C3 N5 0.0(4) . . . . ?
Co1 N8 C3 N5 176.3(2) . . . . ?
N7 N8 C3 C2 176.8(3) . . . . ?
Co1 N8 C3 C2 -6.9(5) . . . . ?
N10 N9 C4 N12 0.7(4) . . . . ?
Co1 N9 C4 N12 177.6(2) . . . . ?
N10 N9 C4 C5 -179.5(3) . . . . ?
Co1 N9 C4 C5 -2.5(5) . . . . ?
N11 N12 C4 N9 -0.3(4) . . . . ?
N11 N12 C4 C5 179.8(3) . . . . ?
N9 C4 C5 O1 177.3(4) . . . . ?
N12 C4 C5 O1 -2.9(6) . . . . ?
N9 C4 C5 C6 -4.2(5) . . . . ?
N12 C4 C5 C6 175.7(3) . . . . ?
N14 N13 C6 N16 -0.2(4) . . . . ?
N14 N13 C6 C5 177.7(3) . . . . ?
N15 N16 C6 N13 -0.3(4) . . . . ?
Co1 N16 C6 N13 177.4(2) . . . . ?
N15 N16 C6 C5 -178.1(3) . . . . ?
Co1 N16 C6 C5 -0.4(5) . . . . ?
O1 C5 C6 N13 6.6(6) . . . . ?
C4 C5 C6 N13 -171.9(4) . . . . ?
O1 C5 C6 N16 -175.9(4) . . . . ?
C4 C5 C6 N16 5.6(6) . . . . ?
N19 N20 C7 N17 -0.1(4) . . . . ?
N19 N20 C7 C8 -179.5(4) . . . . ?
N18 N17 C7 N20 0.4(4) . . . . ?
Co1 N17 C7 N20 -179.0(2) . . . . ?
N18 N17 C7 C8 179.7(4) . . . . ?
Co1 N17 C7 C8 0.3(6) . . . . ?
N20 C7 C8 O2 3.2(7) . . . . ?
N17 C7 C8 O2 -176.1(4) . . . . ?
N20 C7 C8 C9 -177.0(4) . . . . ?
N17 C7 C8 C9 3.7(6) . . . . ?
N4 C1 C2 C3 161.4(3) . . . . ?
N1 C1 C2 C3 -22.4(5) . . . . ?
N5 C3 C2 C1 -160.3(3) . . . . ?
N8 C3 C2 C1 23.3(5) . . . . ?
N22 N21 C9 N24 1.3(5) . . . . ?
N22 N21 C9 C8 -177.9(4) . . . . ?
N23 N24 C9 N21 -0.9(4) . . . . ?
Co1 N24 C9 N21 176.7(3) . . . . ?
N23 N24 C9 C8 178.3(4) . . . . ?
Co1 N24 C9 C8 -4.1(6) . . . . ?
O2 C8 C9 N21 -3.0(7) . . . . ?
C7 C8 C9 N21 177.2(4) . . . . ?
O2 C8 C9 N24 177.9(4) . . . . ?
C7 C8 C9 N24 -1.8(6) . . . . ?
N27 N28 C10 N25 0.9(5) . . . . ?
N27 N28 C10 C11 -177.6(4) . . . . ?
N26 N25 C10 N28 -1.2(4) . . . . ?
Co2 N25 C10 N28 178.7(3) . . . . ?
N26 N25 C10 C11 177.3(4) . . . . ?
Co2 N25 C10 C11 -2.8(6) . . . . ?
N28 C10 C11 C12 -152.7(4) . . . . ?
N25 C10 C11 C12 29.0(6) . . . . ?
N30 N29 C12 N32 -0.5(5) . . . . ?
N30 N29 C12 C11 177.3(4) . . . . ?
N31 N32 C12 N29 0.6(4) . . . . ?
Co2 N32 C12 N29 -178.9(3) . . . . ?
N31 N32 C12 C11 -177.1(4) . . . . ?
Co2 N32 C12 C11 3.5(6) . . . . ?
C10 C11 C12 N29 153.1(4) . . . . ?
C10 C11 C12 N32 -29.5(6) . . . . ?
N35 N36 C13 N33 0.0(4) . . . . ?
N35 N36 C13 C14 -178.1(4) . . . . ?
N34 N33 C13 N36 0.2(4) . . . . ?
Co2 N33 C13 N36 -179.4(3) . . . . ?
N34 N33 C13 C14 178.3(3) . . . . ?
Co2 N33 C13 C14 -1.3(5) . . . . ?
N36 C13 C14 O4 -5.5(6) . . . . ?
N33 C13 C14 O4 176.7(4) . . . . ?
N36 C13 C14 C15 172.5(4) . . . . ?
N33 C13 C14 C15 -5.3(6) . . . . ?
N38 N37 C15 N40 -0.4(5) . . . . ?
N38 N37 C15 C14 178.7(4) . . . . ?
N39 N40 C15 N37 0.2(5) . . . . ?
Co2 N40 C15 N37 -175.6(3) . . . . ?
N39 N40 C15 C14 -178.9(4) . . . . ?
Co2 N40 C15 C14 5.4(6) . . . . ?
O4 C14 C15 N37 2.4(6) . . . . ?
C13 C14 C15 N37 -175.7(4) . . . . ?
O4 C14 C15 N40 -178.7(4) . . . . ?
C13 C14 C15 N40 3.3(6) . . . . ?
N43 N44 C16 N41 -0.5(4) . . . . ?
N43 N44 C16 C17 175.9(4) . . . . ?
N42 N41 C16 N44 0.1(4) . . . . ?
Co2 N41 C16 N44 -172.2(3) . . . . ?
N42 N41 C16 C17 -176.3(4) . . . . ?
Co2 N41 C16 C17 11.5(6) . . . . ?
N44 C16 C17 O5 -1.7(7) . . . . ?
N41 C16 C17 O5 174.2(4) . . . . ?
N44 C16 C17 C18 -178.3(4) . . . . ?
N41 C16 C17 C18 -2.4(6) . . . . ?
N47 N48 C18 N45 0.0(5) . . . . ?
Co2 N48 C18 N45 -175.2(3) . . . . ?
N47 N48 C18 C17 -179.9(4) . . . . ?
Co2 N48 C18 C17 4.9(6) . . . . ?
N46 N45 C18 N48 0.3(5) . . . . ?
N46 N45 C18 C17 -179.7(4) . . . . ?
O5 C17 C18 N48 177.8(5) . . . . ?
C16 C17 C18 N48 -5.8(7) . . . . ?
O5 C17 C18 N45 -2.1(8) . . . . ?
C16 C17 C18 N45 174.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        29.14
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.103
