# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Comp1_[Co(L1)2]
_database_code_depnum_ccdc_archive 'CCDC 1823330'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Co N6 O4, 2(C H3 O)'
_chemical_formula_sum            'C42 H26 Co N6 O6'
_chemical_formula_weight         769.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1799(18)
_cell_length_b                   17.818(3)
_cell_length_c                   16.549(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.1566(19)
_cell_angle_gamma                90
_cell_volume                     3431.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6787
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.78

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            18971
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7813
_reflns_number_gt                5940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7813
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1656
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25758(3) 0.48759(2) 0.23535(2) 0.01940(13) Uani 1 1 d . . . . .
N1 N 0.22407(18) 0.48091(12) 0.11179(13) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.13002(19) 0.42827(14) -0.01625(13) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.10919(17) 0.40886(12) 0.19748(13) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.29045(17) 0.48704(12) 0.35984(13) 0.0195(4) Uani 1 1 d . . . . .
N5 N 0.25770(18) 0.51998(12) 0.48410(13) 0.0219(5) Uani 1 1 d . . . . .
N6 N 0.13244(16) 0.56726(12) 0.26090(13) 0.0202(4) Uani 1 1 d . . . . .
O1 O 0.39685(14) 0.57129(10) 0.21441(10) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.53833(17) 0.63644(13) -0.05893(12) 0.0380(5) Uani 1 1 d . . . . .
O3 O 0.40491(14) 0.40760(10) 0.26728(10) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.67869(16) 0.28776(11) 0.55738(11) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.2753(2) 0.50749(15) 0.05463(16) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.3677(2) 0.55625(14) 0.06661(15) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.4266(2) 0.58719(14) 0.15094(15) 0.0202(5) Uani 1 1 d . . . . .
C4 C 0.5244(2) 0.63934(14) 0.15769(16) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.5808(2) 0.67233(14) 0.23552(16) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.5582 0.6601 0.2842 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6692(2) 0.72277(15) 0.24178(18) 0.0269(6) Uani 1 1 d . . . . .
H6 H 0.7066 0.7454 0.2947 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7038(2) 0.74066(15) 0.17138(18) 0.0282(6) Uani 1 1 d . . . . .
H7 H 0.7644 0.7755 0.1762 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6497(2) 0.70753(15) 0.09394(18) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.6740 0.7192 0.0459 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5597(2) 0.65704(15) 0.08660(16) 0.0237(5) Uani 1 1 d . . . . .
C10 C 0.5026(2) 0.62245(17) 0.00141(16) 0.0264(6) Uani 1 1 d . . . . .
C11 C 0.4034(2) 0.57265(15) -0.00576(16) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.3462(2) 0.54065(17) -0.08480(16) 0.0287(6) Uani 1 1 d . . . . .
H12 H 0.3715 0.5528 -0.1323 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2538(3) 0.49190(17) -0.09554(17) 0.0304(6) Uani 1 1 d . . . . .
H13 H 0.2165 0.4709 -0.1494 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2171(2) 0.47454(16) -0.02519(16) 0.0260(6) Uani 1 1 d . . . . .
C15 C 0.1398(2) 0.43463(15) 0.06600(15) 0.0243(5) Uani 1 1 d . . . . .
C16 C 0.0694(2) 0.39782(15) 0.11312(16) 0.0246(6) Uani 1 1 d . . . . .
C17 C 0.0485(2) 0.38058(15) 0.24602(16) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.0764 0.3881 0.3054 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0530(2) 0.34094(17) 0.21405(18) 0.0306(6) Uani 1 1 d . . . . .
H18 H -0.0937 0.3220 0.2506 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0936(3) 0.32952(18) 0.12727(18) 0.0372(7) Uani 1 1 d . . . . .
H19 H -0.1632 0.3029 0.1033 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0310(3) 0.35768(18) 0.07612(18) 0.0354(7) Uani 1 1 d . . . . .
H20 H -0.0563 0.3497 0.0167 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3663(2) 0.44823(14) 0.42309(15) 0.0189(5) Uani 1 1 d . . . . .
C22 C 0.4524(2) 0.39914(14) 0.41712(15) 0.0183(5) Uani 1 1 d . . . . .
C23 C 0.4699(2) 0.38222(14) 0.33500(15) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.5677(2) 0.33405(13) 0.33375(15) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.5875(2) 0.31730(15) 0.25660(16) 0.0224(5) Uani 1 1 d . . . . .
H25 H 0.5387 0.3376 0.2055 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6781(2) 0.27114(16) 0.25478(17) 0.0261(6) Uani 1 1 d . . . . .
H26 H 0.6911 0.2595 0.2023 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7504(2) 0.24168(16) 0.32970(17) 0.0278(6) Uani 1 1 d . . . . .
H27 H 0.8132 0.2107 0.3282 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7310(2) 0.25745(15) 0.40611(17) 0.0256(6) Uani 1 1 d . . . . .
H28 H 0.7806 0.2371 0.4568 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6394(2) 0.30291(14) 0.40963(16) 0.0208(5) Uani 1 1 d . . . . .
C30 C 0.6179(2) 0.31759(14) 0.49288(15) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.5215(2) 0.36822(14) 0.49379(14) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.5024(2) 0.38729(15) 0.57099(15) 0.0213(5) Uani 1 1 d . . . . .
H32 H 0.5501 0.3656 0.6217 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4162(2) 0.43687(15) 0.57588(15) 0.0222(5) Uani 1 1 d . . . . .
H33 H 0.4049 0.4490 0.6288 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3463(2) 0.46842(15) 0.50043(15) 0.0206(5) Uani 1 1 d . . . . .
C35 C 0.2290(2) 0.52817(14) 0.39982(16) 0.0205(5) Uani 1 1 d . . . . .
C36 C 0.1385(2) 0.57461(14) 0.34366(15) 0.0214(5) Uani 1 1 d . . . . .
C37 C 0.0481(2) 0.60275(15) 0.20335(17) 0.0248(6) Uani 1 1 d . . . . .
H37 H 0.0426 0.5967 0.1452 0.030 Uiso 1 1 calc R U . . .
C38 C -0.0316(2) 0.64805(16) 0.22471(18) 0.0310(6) Uani 1 1 d . . . . .
H38 H -0.0907 0.6723 0.1821 0.037 Uiso 1 1 calc R U . . .
C39 C -0.0234(2) 0.65719(18) 0.30916(18) 0.0335(7) Uani 1 1 d . . . . .
H39 H -0.0763 0.6886 0.3254 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0628(2) 0.62010(17) 0.37031(18) 0.0298(6) Uani 1 1 d . . . . .
H40 H 0.0699 0.6256 0.4287 0.036 Uiso 1 1 calc R U . . .
O5 O 0.0047(2) 0.30987(18) 0.43393(19) 0.0733(9) Uani 1 1 d . . . . .
C41 C 0.1172(3) 0.3211(3) 0.4850(3) 0.0738(14) Uani 1 1 d . . . . .
H41 H 0.1655 0.3364 0.4498 0.111 Uiso 1 1 calc R U . . .
H41A H 0.1471 0.2743 0.5145 0.111 Uiso 1 1 calc R U . . .
H41B H 0.1182 0.3605 0.5266 0.111 Uiso 1 1 calc R U . . .
O6 O 0.1232(3) 0.55806(19) 0.58897(16) 0.0726(9) Uani 1 1 d . . . . .
C42 C 0.1760(3) 0.5224(2) 0.6665(2) 0.0507(9) Uani 1 1 d . . . . .
H42 H 0.1969 0.4710 0.6559 0.076 Uiso 1 1 calc R U . . .
H42A H 0.1227 0.5212 0.7007 0.076 Uiso 1 1 calc R U . . .
H42B H 0.2454 0.5501 0.6968 0.076 Uiso 1 1 calc R U . . .


_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 1.967(2) . ?
Co1 N4 1.979(2) . ?
Co1 N6 2.213(2) . ?
Co1 N3 2.227(2) . ?
Co1 O3 2.2296(17) . ?
Co1 O1 2.3597(18) . ?
N1 C15 1.360(3) . ?
N1 C1 1.363(3) . ?
N2 C15 1.336(3) . ?
N2 C14 1.385(3) . ?
N3 C17 1.340(3) . ?
N3 C16 1.350(3) . ?
N4 C35 1.352(3) . ?
N4 C21 1.362(3) . ?
N5 C35 1.342(3) . ?
N5 C34 1.382(3) . ?
N6 C37 1.336(3) . ?
N6 C36 1.356(3) . ?
O1 C3 1.241(3) . ?
O2 C10 1.227(3) . ?
O3 C23 1.251(3) . ?
O4 C30 1.226(3) . ?
C1 C2 1.388(4) . ?
C1 C14 1.428(4) . ?
C2 C11 1.420(4) . ?
C2 C3 1.475(3) . ?
C3 C4 1.489(3) . ?
C4 C5 1.398(3) . ?
C4 C9 1.402(4) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.508(4) . ?
C10 C11 1.476(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.473(4) . ?
C16 C20 1.393(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 C34 1.418(3) . ?
C22 C31 1.412(3) . ?
C22 C23 1.468(3) . ?
C23 C24 1.473(3) . ?
C24 C25 1.400(3) . ?
C24 C29 1.414(3) . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.499(4) . ?
C30 C31 1.484(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(3) . ?
C33 H33 0.9500 . ?
C35 C36 1.469(3) . ?
C36 C40 1.393(4) . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O5 C41 1.397(4) . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
O6 C42 1.406(4) . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?

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 N4 176.23(9) . . ?
N1 Co1 N6 107.10(8) . . ?
N4 Co1 N6 75.14(8) . . ?
N1 Co1 N3 76.53(8) . . ?
N4 Co1 N3 100.84(8) . . ?
N6 Co1 N3 84.85(8) . . ?
N1 Co1 O3 96.51(8) . . ?
N4 Co1 O3 81.29(7) . . ?
N6 Co1 O3 156.39(7) . . ?
N3 Co1 O3 101.17(7) . . ?
N1 Co1 O1 79.82(7) . . ?
N4 Co1 O1 102.86(7) . . ?
N6 Co1 O1 100.84(7) . . ?
N3 Co1 O1 156.31(7) . . ?
O3 Co1 O1 82.86(6) . . ?
C15 N1 C1 104.4(2) . . ?
C15 N1 Co1 120.47(18) . . ?
C1 N1 Co1 134.71(17) . . ?
C15 N2 C14 102.6(2) . . ?
C17 N3 C16 118.1(2) . . ?
C17 N3 Co1 127.86(17) . . ?
C16 N3 Co1 113.39(17) . . ?
C35 N4 C21 104.3(2) . . ?
C35 N4 Co1 122.38(16) . . ?
C21 N4 Co1 133.26(18) . . ?
C35 N5 C34 103.0(2) . . ?
C37 N6 C36 118.4(2) . . ?
C37 N6 Co1 126.54(18) . . ?
C36 N6 Co1 114.79(16) . . ?
C3 O1 Co1 132.14(16) . . ?
C23 O3 Co1 134.13(17) . . ?
N1 C1 C2 129.5(2) . . ?
N1 C1 C14 107.2(2) . . ?
C2 C1 C14 123.3(2) . . ?
C1 C2 C11 116.4(2) . . ?
C1 C2 C3 121.1(2) . . ?
C11 C2 C3 122.4(2) . . ?
O1 C3 C2 122.2(2) . . ?
O1 C3 C4 120.4(2) . . ?
C2 C3 C4 117.4(2) . . ?
C5 C4 C9 119.3(2) . . ?
C5 C4 C3 119.7(2) . . ?
C9 C4 C3 120.9(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 C10 118.6(2) . . ?
C4 C9 C10 121.4(2) . . ?
O2 C10 C11 122.4(2) . . ?
O2 C10 C9 120.1(2) . . ?
C11 C10 C9 117.5(2) . . ?
C12 C11 C2 120.6(2) . . ?
C12 C11 C10 119.1(2) . . ?
C2 C11 C10 120.2(2) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N2 C14 C13 131.5(2) . . ?
N2 C14 C1 109.4(2) . . ?
C13 C14 C1 119.0(3) . . ?
N2 C15 N1 116.4(2) . . ?
N2 C15 C16 127.7(2) . . ?
N1 C15 C16 115.9(2) . . ?
N3 C16 C20 122.0(2) . . ?
N3 C16 C15 113.3(2) . . ?
C20 C16 C15 124.7(2) . . ?
N3 C17 C18 123.4(2) . . ?
N3 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C16 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C16 C20 H20 120.5 . . ?
N4 C21 C22 128.2(2) . . ?
N4 C21 C34 107.9(2) . . ?
C22 C21 C34 123.8(2) . . ?
C21 C22 C31 116.4(2) . . ?
C21 C22 C23 120.9(2) . . ?
C31 C22 C23 122.7(2) . . ?
O3 C23 C22 121.9(2) . . ?
O3 C23 C24 119.9(2) . . ?
C22 C23 C24 118.2(2) . . ?
C25 C24 C29 119.9(2) . . ?
C25 C24 C23 119.6(2) . . ?
C29 C24 C23 120.4(2) . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 118.9(2) . . ?
C28 C29 C30 119.9(2) . . ?
C24 C29 C30 121.2(2) . . ?
O4 C30 C31 122.1(2) . . ?
O4 C30 C29 120.0(2) . . ?
C31 C30 C29 117.9(2) . . ?
C32 C31 C22 120.5(2) . . ?
C32 C31 C30 120.0(2) . . ?
C22 C31 C30 119.5(2) . . ?
C33 C32 C31 122.4(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 118.1(2) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
N5 C34 C33 132.3(2) . . ?
N5 C34 C21 108.9(2) . . ?
C33 C34 C21 118.8(2) . . ?
N5 C35 N4 115.9(2) . . ?
N5 C35 C36 129.5(2) . . ?
N4 C35 C36 114.6(2) . . ?
N6 C36 C40 122.1(2) . . ?
N6 C36 C35 113.1(2) . . ?
C40 C36 C35 124.8(2) . . ?
N6 C37 C38 122.9(3) . . ?
N6 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C36 118.3(3) . . ?
C39 C40 H40 120.9 . . ?
C36 C40 H40 120.9 . . ?
O5 C41 H41 109.5 . . ?
O5 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C42 H42 109.5 . . ?
O6 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Comp6_[Zn(L1)2]
_database_code_depnum_ccdc_archive 'CCDC 1823335'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 N6 O4 Zn'
_chemical_formula_sum            'C40 H20 N6 O4 Zn'
_chemical_formula_weight         713.99

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.681(3)
_cell_length_b                   10.758(2)
_cell_length_c                   14.402(3)
_cell_angle_alpha                94.847(4)
_cell_angle_beta                 93.595(4)
_cell_angle_gamma                114.278(4)
_cell_volume                     1494.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    957
_cell_measurement_theta_min      2.6665
_cell_measurement_theta_max      25.4305

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.881
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            8171
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         25.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5454
_reflns_number_gt                4407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5454
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_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_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
Zn1 Zn 0.83023(3) 0.32105(3) 0.24843(2) 0.02232(13) Uani 1 1 d . . . . .
N1 N 0.7746(2) 0.2390(2) 0.11730(14) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.8151(2) 0.1137(2) -0.00449(15) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.9878(2) 0.2528(2) 0.23091(14) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.8119(2) 0.3675(2) 0.37898(14) 0.0196(5) Uani 1 1 d . . . . .
N5 N 0.8437(2) 0.5317(2) 0.50085(15) 0.0213(5) Uani 1 1 d . . . . .
N6 N 0.9350(2) 0.5461(2) 0.26187(14) 0.0206(5) Uani 1 1 d . . . . .
O1 O 0.6118(2) 0.3741(2) 0.18929(13) 0.0294(5) Uani 1 1 d . . . . .
O2 O 0.2593(2) 0.1698(2) -0.12506(14) 0.0329(5) Uani 1 1 d . . . . .
O3 O 0.7279(2) 0.0900(2) 0.30860(12) 0.0261(4) Uani 1 1 d . . . . .
O4 O 0.6016(2) -0.0538(2) 0.65206(13) 0.0305(5) Uani 1 1 d . . . . .
C1 C 0.6724(3) 0.2107(3) 0.04618(17) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.5598(3) 0.2452(3) 0.03892(18) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.5388(3) 0.3356(3) 0.11360(18) 0.0225(6) Uani 1 1 d . . . . .
C4 C 0.4281(3) 0.3826(3) 0.09301(18) 0.0226(6) Uani 1 1 d . . . . .
C5 C 0.4125(3) 0.4797(3) 0.15622(19) 0.0264(6) Uani 1 1 d . . . . .
H5A H 0.4712 0.5138 0.2135 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3128(3) 0.5267(3) 0.1363(2) 0.0301(7) Uani 1 1 d . . . . .
H6 H 0.3042 0.5940 0.1794 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2247(3) 0.4761(3) 0.0535(2) 0.0299(7) Uani 1 1 d . . . . .
H7 H 0.1562 0.5088 0.0397 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2376(3) 0.3775(3) -0.0088(2) 0.0270(6) Uani 1 1 d . . . . .
H8 H 0.1765 0.3414 -0.0650 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3386(3) 0.3314(3) 0.01027(18) 0.0226(6) Uani 1 1 d . . . . .
C10 C 0.3485(3) 0.2250(3) -0.05866(18) 0.0240(6) Uani 1 1 d . . . . .
C11 C 0.4696(3) 0.1929(3) -0.04437(17) 0.0220(6) Uani 1 1 d . . . . .
C12 C 0.4932(3) 0.1116(3) -0.11711(18) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.4285 0.0759 -0.1715 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6064(3) 0.0826(3) -0.11172(18) 0.0244(6) Uani 1 1 d . . . . .
H13 H 0.6229 0.0308 -0.1624 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6977(3) 0.1316(3) -0.02892(17) 0.0212(6) Uani 1 1 d . . . . .
C15 C 0.8538(3) 0.1777(3) 0.08265(18) 0.0214(6) Uani 1 1 d . . . . .
C16 C 0.9726(3) 0.1850(3) 0.14436(17) 0.0201(6) Uani 1 1 d . . . . .
C17 C 1.0888(3) 0.2596(3) 0.29391(18) 0.0240(6) Uani 1 1 d . . . . .
H17 H 1.0982 0.3048 0.3552 0.029 Uiso 1 1 calc R U . . .
C18 C 1.1802(3) 0.2026(3) 0.2723(2) 0.0256(6) Uani 1 1 d . . . . .
H18 H 1.2514 0.2089 0.3180 0.031 Uiso 1 1 calc R U . . .
C19 C 1.1658(3) 0.1364(3) 0.18308(19) 0.0251(6) Uani 1 1 d . . . . .
H19 H 1.2282 0.0980 0.1664 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0605(3) 0.1268(3) 0.11869(19) 0.0241(6) Uani 1 1 d . . . . .
H20 H 1.0485 0.0806 0.0574 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7641(3) 0.3008(3) 0.45454(17) 0.0197(5) Uani 1 1 d . . . . .
C22 C 0.7141(3) 0.1618(3) 0.46638(17) 0.0207(6) Uani 1 1 d . . . . .
C23 C 0.7067(3) 0.0594(3) 0.38838(18) 0.0214(6) Uani 1 1 d . . . . .
C24 C 0.6729(3) -0.0826(3) 0.41010(18) 0.0222(6) Uani 1 1 d . . . . .
C25 C 0.6817(3) -0.1777(3) 0.34156(19) 0.0254(6) Uani 1 1 d . . . . .
H25 H 0.7091 -0.1512 0.2822 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6506(3) -0.3101(3) 0.3604(2) 0.0287(7) Uani 1 1 d . . . . .
H26 H 0.6602 -0.3737 0.3147 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6055(3) -0.3508(3) 0.4453(2) 0.0301(7) Uani 1 1 d . . . . .
H27 H 0.5823 -0.4429 0.4571 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5940(3) -0.2579(3) 0.5135(2) 0.0274(6) Uani 1 1 d . . . . .
H28 H 0.5603 -0.2871 0.5711 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6320(3) -0.1217(3) 0.49740(19) 0.0226(6) Uani 1 1 d . . . . .
C30 C 0.6322(3) -0.0195(3) 0.57476(18) 0.0228(6) Uani 1 1 d . . . . .
C31 C 0.6772(3) 0.1253(3) 0.55536(18) 0.0206(6) Uani 1 1 d . . . . .
C32 C 0.6876(3) 0.2259(3) 0.62847(18) 0.0229(6) Uani 1 1 d . . . . .
H32 H 0.6579 0.1983 0.6872 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7397(3) 0.3629(3) 0.61694(18) 0.0235(6) Uani 1 1 d . . . . .
H33 H 0.7467 0.4293 0.6672 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7823(3) 0.4031(3) 0.53020(17) 0.0208(6) Uani 1 1 d . . . . .
C35 C 0.8593(3) 0.5022(3) 0.41191(18) 0.0209(6) Uani 1 1 d . . . . .
C36 C 0.9247(3) 0.6025(3) 0.34716(17) 0.0202(6) Uani 1 1 d . . . . .
C37 C 0.9921(3) 0.6295(3) 0.19884(19) 0.0260(6) Uani 1 1 d . . . . .
H37 H 1.0001 0.5902 0.1392 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0408(3) 0.7716(3) 0.2156(2) 0.0268(6) Uani 1 1 d . . . . .
H38 H 1.0807 0.8280 0.1686 0.032 Uiso 1 1 calc R U . . .
C39 C 1.0297(3) 0.8283(3) 0.3025(2) 0.0265(6) Uani 1 1 d . . . . .
H39 H 1.0609 0.9249 0.3159 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9727(3) 0.7435(3) 0.36993(19) 0.0255(6) Uani 1 1 d . . . . .
H40 H 0.9666 0.7811 0.4307 0.031 Uiso 1 1 calc R U . . .


_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
Zn1 N4 1.947(2) . ?
Zn1 N1 1.961(2) . ?
Zn1 N3 2.115(2) . ?
Zn1 N6 2.195(2) . ?
N1 C15 1.362(4) . ?
N1 C1 1.366(3) . ?
N2 C15 1.332(3) . ?
N2 C14 1.374(4) . ?
N3 C17 1.340(3) . ?
N3 C16 1.355(3) . ?
N4 C35 1.353(3) . ?
N4 C21 1.364(3) . ?
N5 C35 1.331(3) . ?
N5 C34 1.382(3) . ?
N6 C37 1.326(4) . ?
N6 C36 1.355(3) . ?
O1 C3 1.233(3) . ?
O2 C10 1.224(3) . ?
O3 C23 1.231(3) . ?
O4 C30 1.224(3) . ?
C1 C2 1.397(4) . ?
C1 C14 1.427(4) . ?
C2 C11 1.407(4) . ?
C2 C3 1.479(4) . ?
C3 C4 1.489(4) . ?
C4 C5 1.396(4) . ?
C4 C9 1.396(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.492(4) . ?
C10 C11 1.476(4) . ?
C11 C12 1.409(4) . ?
C12 C13 1.366(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.474(4) . ?
C16 C20 1.378(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 C34 1.425(3) . ?
C22 C31 1.405(4) . ?
C22 C23 1.480(4) . ?
C23 C24 1.484(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.398(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.497(4) . ?
C30 C31 1.486(4) . ?
C31 C32 1.410(4) . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 H33 0.9500 . ?
C35 C36 1.468(4) . ?
C36 C40 1.388(4) . ?
C37 C38 1.390(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
N4 Zn1 N1 158.72(10) . . ?
N4 Zn1 N3 113.63(9) . . ?
N1 Zn1 N3 81.55(9) . . ?
N4 Zn1 N6 79.24(9) . . ?
N1 Zn1 N6 112.24(9) . . ?
N3 Zn1 N6 105.22(9) . . ?
C15 N1 C1 104.0(2) . . ?
C15 N1 Zn1 114.48(17) . . ?
C1 N1 Zn1 141.23(19) . . ?
C15 N2 C14 102.5(2) . . ?
C17 N3 C16 118.8(2) . . ?
C17 N3 Zn1 129.14(18) . . ?
C16 N3 Zn1 111.89(17) . . ?
C35 N4 C21 104.2(2) . . ?
C35 N4 Zn1 117.73(18) . . ?
C21 N4 Zn1 138.05(18) . . ?
C35 N5 C34 102.5(2) . . ?
C37 N6 C36 118.2(2) . . ?
C37 N6 Zn1 130.43(18) . . ?
C36 N6 Zn1 111.05(17) . . ?
N1 C1 C2 131.6(2) . . ?
N1 C1 C14 106.9(2) . . ?
C2 C1 C14 121.5(2) . . ?
C1 C2 C11 116.6(2) . . ?
C1 C2 C3 121.8(2) . . ?
C11 C2 C3 121.6(2) . . ?
O1 C3 C2 121.8(3) . . ?
O1 C3 C4 120.8(2) . . ?
C2 C3 C4 117.4(2) . . ?
C5 C4 C9 118.8(3) . . ?
C5 C4 C3 120.3(2) . . ?
C9 C4 C3 120.8(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 120.3(3) . . ?
C8 C9 C10 118.6(2) . . ?
C4 C9 C10 121.1(2) . . ?
O2 C10 C11 122.5(3) . . ?
O2 C10 C9 119.9(3) . . ?
C11 C10 C9 117.6(2) . . ?
C2 C11 C12 121.4(3) . . ?
C2 C11 C10 120.4(2) . . ?
C12 C11 C10 118.1(2) . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.0(2) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N2 C14 C13 129.7(2) . . ?
N2 C14 C1 109.9(2) . . ?
C13 C14 C1 120.3(3) . . ?
N2 C15 N1 116.6(2) . . ?
N2 C15 C16 125.4(2) . . ?
N1 C15 C16 117.9(2) . . ?
N3 C16 C20 121.9(2) . . ?
N3 C16 C15 114.1(2) . . ?
C20 C16 C15 124.1(2) . . ?
N3 C17 C18 122.0(2) . . ?
N3 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C16 119.1(2) . . ?
C19 C20 H20 120.5 . . ?
C16 C20 H20 120.5 . . ?
N4 C21 C22 131.1(2) . . ?
N4 C21 C34 107.1(2) . . ?
C22 C21 C34 121.7(2) . . ?
C21 C22 C31 117.4(2) . . ?
C21 C22 C23 120.4(2) . . ?
C31 C22 C23 122.1(2) . . ?
O3 C23 C22 121.7(2) . . ?
O3 C23 C24 121.0(2) . . ?
C22 C23 C24 117.3(2) . . ?
C25 C24 C29 120.2(3) . . ?
C25 C24 C23 118.9(2) . . ?
C29 C24 C23 120.9(2) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 119.3(3) . . ?
C28 C29 C30 119.3(3) . . ?
C24 C29 C30 121.4(2) . . ?
O4 C30 C31 121.7(2) . . ?
O4 C30 C29 120.7(3) . . ?
C31 C30 C29 117.5(2) . . ?
C22 C31 C32 120.6(3) . . ?
C22 C31 C30 120.3(2) . . ?
C32 C31 C30 119.0(2) . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.1(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N5 C34 C33 131.3(2) . . ?
N5 C34 C21 109.4(2) . . ?
C33 C34 C21 119.3(2) . . ?
N5 C35 N4 116.8(2) . . ?
N5 C35 C36 125.8(2) . . ?
N4 C35 C36 117.4(2) . . ?
N6 C36 C40 122.0(2) . . ?
N6 C36 C35 114.3(2) . . ?
C40 C36 C35 123.8(2) . . ?
N6 C37 C38 123.4(3) . . ?
N6 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C39 C38 C37 118.2(3) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C36 118.7(3) . . ?
C39 C40 H40 120.6 . . ?
C36 C40 H40 120.6 . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Comp2_[Co(L2)2]
_database_code_depnum_ccdc_archive 'CCDC 1823331'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Co N6 O4'
_chemical_formula_sum            'C44 H28 Co N6 O4'
_chemical_formula_weight         763.65

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                   10.334(4)
_cell_length_b                   11.306(4)
_cell_length_c                   14.456(6)
_cell_angle_alpha                97.909(7)
_cell_angle_beta                 91.932(6)
_cell_angle_gamma                92.549(6)
_cell_volume                     1669.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    544
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      20.06

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9679
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.2938
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7347
_reflns_number_gt                3159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)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_number_reflns         7347
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2648
_refine_ls_wR_factor_gt          0.1894
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Co1 Co 0.76643(9) 0.68261(9) 0.74484(6) 0.0254(3) Uani 1 1 d . . .
N1 N 0.7296(5) 0.6721(5) 0.6095(4) 0.0238(16) Uani 1 1 d . . .
N2 N 0.6817(5) 0.5711(6) 0.4639(4) 0.0279(17) Uani 1 1 d . . .
N3 N 0.6850(5) 0.4891(6) 0.6982(4) 0.0256(16) Uani 1 1 d . . .
N4 N 0.7923(5) 0.7102(5) 0.8822(4) 0.0199(15) Uani 1 1 d . . .
N5 N 0.9116(5) 0.7039(5) 1.0163(4) 0.0225(15) Uani 1 1 d . . .
N6 N 0.9747(5) 0.6305(5) 0.7700(4) 0.0246(16) Uani 1 1 d . . .
O1 O 0.8344(5) 0.8713(5) 0.7266(4) 0.0302(14) Uani 1 1 d . . .
O2 O 0.8717(5) 1.1083(5) 0.4299(4) 0.0399(16) Uani 1 1 d . . .
O3 O 0.5644(4) 0.7600(4) 0.7881(3) 0.0281(13) Uani 1 1 d . . .
O4 O 0.3672(5) 0.9191(5) 1.1220(3) 0.0355(15) Uani 1 1 d . . .
C1 C 0.7519(6) 0.7503(8) 0.5468(5) 0.026(2) Uani 1 1 d . . .
C2 C 0.7976(6) 0.8693(7) 0.5641(5) 0.0249(19) Uani 1 1 d . . .
C3 C 0.8358(6) 0.9259(7) 0.6588(5) 0.0215(19) Uani 1 1 d . . .
C4 C 0.8753(6) 1.0553(7) 0.6707(5) 0.0230(19) Uani 1 1 d . . .
C5 C 0.9024(7) 1.1149(7) 0.7604(5) 0.028(2) Uani 1 1 d . . .
H5 H 0.8951 1.0728 0.8127 0.034 Uiso 1 1 calc R . .
C6 C 0.9399(6) 1.2352(7) 0.7739(5) 0.029(2) Uani 1 1 d . . .
H6 H 0.9576 1.2764 0.8352 0.035 Uiso 1 1 calc R . .
C7 C 0.9513(7) 1.2947(7) 0.6971(5) 0.028(2) Uani 1 1 d . . .
H7 H 0.9776 1.3772 0.7057 0.033 Uiso 1 1 calc R . .
C8 C 0.9249(6) 1.2356(7) 0.6074(5) 0.030(2) Uani 1 1 d . . .
H8 H 0.9336 1.2779 0.5554 0.036 Uiso 1 1 calc R . .
C9 C 0.8862(6) 1.1163(7) 0.5932(5) 0.028(2) Uani 1 1 d . . .
C10 C 0.8571(7) 1.0549(7) 0.4968(6) 0.030(2) Uani 1 1 d . . .
C11 C 0.8102(6) 0.9268(7) 0.4851(5) 0.026(2) Uani 1 1 d . . .
C12 C 0.7778(6) 0.8698(7) 0.3945(5) 0.030(2) Uani 1 1 d . . .
H12 H 0.7853 0.9133 0.3430 0.036 Uiso 1 1 calc R . .
C13 C 0.7344(7) 0.7490(7) 0.3792(5) 0.030(2) Uani 1 1 d . . .
H13 H 0.7145 0.7096 0.3177 0.036 Uiso 1 1 calc R . .
C14 C 0.7212(6) 0.6883(7) 0.4558(5) 0.024(2) Uani 1 1 d . . .
C15 C 0.6895(6) 0.5689(7) 0.5556(4) 0.0202(18) Uani 1 1 d . . .
C16 C 0.6618(6) 0.4668(7) 0.6050(5) 0.026(2) Uani 1 1 d . . .
C17 C 0.6618(6) 0.3974(7) 0.7484(5) 0.028(2) Uani 1 1 d . . .
C18 C 0.6201(6) 0.2840(7) 0.7053(5) 0.028(2) Uani 1 1 d . . .
H18 H 0.6061 0.2218 0.7424 0.034 Uiso 1 1 calc R . .
C19 C 0.5981(7) 0.2595(8) 0.6079(6) 0.032(2) Uani 1 1 d . . .
C20 C 0.6207(6) 0.3544(8) 0.5569(6) 0.032(2) Uani 1 1 d . . .
H20 H 0.6083 0.3429 0.4908 0.039 Uiso 1 1 calc R . .
C21 C 0.6865(8) 0.4209(7) 0.8519(5) 0.036(2) Uani 1 1 d . . .
H21 H 0.7799 0.4333 0.8660 0.054 Uiso 1 1 calc R . .
H21A H 0.6531 0.3523 0.8802 0.054 Uiso 1 1 calc R . .
H21B H 0.6426 0.4926 0.8775 0.054 Uiso 1 1 calc R . .
C22 C 0.5571(8) 0.1375(7) 0.5583(6) 0.046(3) Uani 1 1 d . . .
H22 H 0.4721 0.1404 0.5268 0.069 Uiso 1 1 calc R . .
H22A H 0.5517 0.0809 0.6038 0.069 Uiso 1 1 calc R . .
H22B H 0.6208 0.1116 0.5120 0.069 Uiso 1 1 calc R . .
C23 C 0.7192(6) 0.7543(6) 0.9538(5) 0.0221(18) Uani 1 1 d . . .
C24 C 0.5934(6) 0.7953(6) 0.9526(4) 0.0210(18) Uani 1 1 d . . .
C25 C 0.5195(6) 0.7980(6) 0.8645(4) 0.0230(19) Uani 1 1 d . . .
C26 C 0.3867(6) 0.8426(6) 0.8700(5) 0.0243(19) Uani 1 1 d . . .
C27 C 0.3118(7) 0.8463(7) 0.7883(5) 0.028(2) Uani 1 1 d . . .
H27 H 0.3473 0.8242 0.7290 0.034 Uiso 1 1 calc R . .
C28 C 0.1848(7) 0.8826(7) 0.7941(5) 0.032(2) Uani 1 1 d . . .
H28 H 0.1336 0.8837 0.7385 0.038 Uiso 1 1 calc R . .
C29 C 0.1328(7) 0.9169(7) 0.8796(5) 0.030(2) Uani 1 1 d . . .
H29 H 0.0453 0.9394 0.8826 0.036 Uiso 1 1 calc R . .
C30 C 0.2075(7) 0.9188(6) 0.9616(5) 0.029(2) Uani 1 1 d . . .
H30 H 0.1728 0.9465 1.0203 0.035 Uiso 1 1 calc R . .
C31 C 0.3351(6) 0.8794(7) 0.9575(5) 0.0261(19) Uani 1 1 d . . .
C32 C 0.4114(6) 0.8826(6) 1.0466(5) 0.0242(19) Uani 1 1 d . . .
C33 C 0.5440(7) 0.8361(6) 1.0412(5) 0.0245(18) Uani 1 1 d . . .
C34 C 0.6189(7) 0.8350(6) 1.1241(4) 0.0252(19) Uani 1 1 d . . .
H34 H 0.5833 0.8633 1.1823 0.030 Uiso 1 1 calc R . .
C35 C 0.7404(7) 0.7946(6) 1.1233(5) 0.0252(19) Uani 1 1 d . . .
H35 H 0.7897 0.7958 1.1801 0.030 Uiso 1 1 calc R . .
C36 C 0.7929(6) 0.7507(6) 1.0375(4) 0.0224(18) Uani 1 1 d . . .
C37 C 0.9043(6) 0.6824(6) 0.9234(5) 0.0201(17) Uani 1 1 d . . .
C38 C 1.0045(6) 0.6342(6) 0.8639(5) 0.0212(18) Uani 1 1 d . . .
C39 C 1.0672(6) 0.5963(6) 0.7097(4) 0.0217(18) Uani 1 1 d . . .
C40 C 1.1876(6) 0.5617(6) 0.7398(5) 0.0234(18) Uani 1 1 d . . .
H40 H 1.2500 0.5374 0.6952 0.028 Uiso 1 1 calc R . .
C41 C 1.2175(7) 0.5625(6) 0.8349(5) 0.0258(19) Uani 1 1 d . . .
C42 C 1.1220(6) 0.6000(6) 0.8965(5) 0.0216(18) Uani 1 1 d . . .
H42 H 1.1380 0.6022 0.9618 0.026 Uiso 1 1 calc R . .
C43 C 1.0365(7) 0.5980(7) 0.6082(5) 0.029(2) Uani 1 1 d . . .
H43 H 0.9591 0.5461 0.5887 0.044 Uiso 1 1 calc R . .
H43A H 1.1099 0.5690 0.5718 0.044 Uiso 1 1 calc R . .
H43B H 1.0205 0.6799 0.5975 0.044 Uiso 1 1 calc R . .
C44 C 1.3443(6) 0.5237(7) 0.8685(5) 0.031(2) Uani 1 1 d . . .
H44 H 1.3338 0.4418 0.8832 0.046 Uiso 1 1 calc R . .
H44A H 1.3751 0.5773 0.9248 0.046 Uiso 1 1 calc R . .
H44B H 1.4075 0.5264 0.8197 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.967(6) . ?
Co1 N4 1.974(5) . ?
Co1 O1 2.269(6) . ?
Co1 N6 2.287(6) . ?
Co1 N3 2.311(6) . ?
Co1 O3 2.370(5) . ?
N1 C15 1.351(8) . ?
N1 C1 1.369(10) . ?
N2 C15 1.328(8) . ?
N2 C14 1.391(10) . ?
N3 C16 1.348(9) . ?
N3 C17 1.361(10) . ?
N4 C37 1.354(8) . ?
N4 C23 1.354(8) . ?
N5 C37 1.331(8) . ?
N5 C36 1.384(8) . ?
N6 C39 1.349(8) . ?
N6 C38 1.375(8) . ?
O1 C3 1.227(9) . ?
O2 C10 1.219(9) . ?
O3 C25 1.241(7) . ?
O4 C32 1.222(7) . ?
C1 C2 1.392(11) . ?
C1 C14 1.421(8) . ?
C2 C11 1.397(11) . ?
C2 C3 1.463(9) . ?
C3 C4 1.487(10) . ?
C4 C5 1.390(8) . ?
C4 C9 1.399(11) . ?
C5 C6 1.384(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.483(9) . ?
C10 C11 1.492(11) . ?
C11 C12 1.399(9) . ?
C12 C13 1.404(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(11) . ?
C13 H13 0.9500 . ?
C15 C16 1.462(10) . ?
C16 C20 1.403(10) . ?
C17 C18 1.390(10) . ?
C17 C21 1.495(10) . ?
C18 C19 1.405(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(11) . ?
C19 C22 1.501(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.399(9) . ?
C23 C36 1.414(9) . ?
C24 C33 1.421(9) . ?
C24 C25 1.468(9) . ?
C25 C26 1.484(9) . ?
C26 C27 1.396(10) . ?
C26 C31 1.406(9) . ?
C27 C28 1.394(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.483(10) . ?
C32 C33 1.490(10) . ?
C33 C34 1.406(10) . ?
C34 C35 1.356(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(8) . ?
C35 H35 0.9500 . ?
C37 C38 1.445(9) . ?
C38 C42 1.378(9) . ?
C39 C40 1.395(9) . ?
C39 C43 1.493(9) . ?
C40 C41 1.396(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(9) . ?
C41 C44 1.487(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?

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 N4 173.4(3) . . ?
N1 Co1 O1 81.6(2) . . ?
N4 Co1 O1 94.1(2) . . ?
N1 Co1 N6 109.0(2) . . ?
N4 Co1 N6 76.1(2) . . ?
O1 Co1 N6 91.6(2) . . ?
N1 Co1 N3 74.8(2) . . ?
N4 Co1 N3 109.4(2) . . ?
O1 Co1 N3 156.4(2) . . ?
N6 Co1 N3 95.0(2) . . ?
N1 Co1 O3 95.1(2) . . ?
N4 Co1 O3 79.61(19) . . ?
O1 Co1 O3 87.66(18) . . ?
N6 Co1 O3 155.53(17) . . ?
N3 Co1 O3 95.33(18) . . ?
C15 N1 C1 104.1(6) . . ?
C15 N1 Co1 122.7(6) . . ?
C1 N1 Co1 132.6(4) . . ?
C15 N2 C14 103.1(6) . . ?
C16 N3 C17 117.4(6) . . ?
C16 N3 Co1 111.8(5) . . ?
C17 N3 Co1 130.8(4) . . ?
C37 N4 C23 104.9(5) . . ?
C37 N4 Co1 120.6(4) . . ?
C23 N4 Co1 134.5(5) . . ?
C37 N5 C36 102.8(5) . . ?
C39 N6 C38 117.6(6) . . ?
C39 N6 Co1 131.1(5) . . ?
C38 N6 Co1 111.3(4) . . ?
C3 O1 Co1 132.9(4) . . ?
C25 O3 Co1 133.1(4) . . ?
N1 C1 C2 128.6(6) . . ?
N1 C1 C14 107.7(7) . . ?
C2 C1 C14 123.6(8) . . ?
C1 C2 C11 115.4(6) . . ?
C1 C2 C3 121.1(7) . . ?
C11 C2 C3 123.4(7) . . ?
O1 C3 C2 122.7(7) . . ?
O1 C3 C4 120.5(6) . . ?
C2 C3 C4 116.8(7) . . ?
C5 C4 C9 120.3(7) . . ?
C5 C4 C3 118.8(7) . . ?
C9 C4 C3 120.9(6) . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.6(8) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 118.9(6) . . ?
C8 C9 C10 119.8(8) . . ?
C4 C9 C10 121.4(7) . . ?
O2 C10 C9 120.5(7) . . ?
O2 C10 C11 121.6(7) . . ?
C9 C10 C11 117.9(8) . . ?
C2 C11 C12 122.7(7) . . ?
C2 C11 C10 119.2(6) . . ?
C12 C11 C10 118.1(8) . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 N2 132.4(6) . . ?
C13 C14 C1 119.0(7) . . ?
N2 C14 C1 108.5(7) . . ?
N2 C15 N1 116.6(7) . . ?
N2 C15 C16 127.4(6) . . ?
N1 C15 C16 116.0(6) . . ?
N3 C16 C20 124.0(8) . . ?
N3 C16 C15 114.4(6) . . ?
C20 C16 C15 121.5(7) . . ?
N3 C17 C18 121.6(7) . . ?
N3 C17 C21 118.0(6) . . ?
C18 C17 C21 120.3(8) . . ?
C17 C18 C19 121.3(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 116.8(7) . . ?
C20 C19 C22 120.2(7) . . ?
C18 C19 C22 123.0(9) . . ?
C19 C20 C16 118.9(7) . . ?
C19 C20 H20 120.6 . . ?
C16 C20 H20 120.6 . . ?
C17 C21 H21 109.5 . . ?
C17 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C22 H22 109.5 . . ?
C19 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C23 C24 130.0(6) . . ?
N4 C23 C36 107.2(6) . . ?
C24 C23 C36 122.8(6) . . ?
C23 C24 C33 115.9(6) . . ?
C23 C24 C25 121.5(6) . . ?
C33 C24 C25 122.7(6) . . ?
O3 C25 C24 121.3(6) . . ?
O3 C25 C26 121.0(6) . . ?
C24 C25 C26 117.7(5) . . ?
C27 C26 C31 119.8(6) . . ?
C27 C26 C25 120.1(6) . . ?
C31 C26 C25 120.1(6) . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.3(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.4(7) . . ?
C26 C31 C32 122.5(6) . . ?
C30 C31 C32 118.0(6) . . ?
O4 C32 C31 121.9(6) . . ?
O4 C32 C33 120.8(6) . . ?
C31 C32 C33 117.3(6) . . ?
C34 C33 C24 121.1(6) . . ?
C34 C33 C32 119.3(6) . . ?
C24 C33 C32 119.6(6) . . ?
C35 C34 C33 121.8(6) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N5 C36 C35 131.6(6) . . ?
N5 C36 C23 109.4(5) . . ?
C35 C36 C23 119.0(6) . . ?
N5 C37 N4 115.8(6) . . ?
N5 C37 C38 126.2(6) . . ?
N4 C37 C38 118.0(6) . . ?
N6 C38 C42 122.2(6) . . ?
N6 C38 C37 113.7(6) . . ?
C42 C38 C37 124.1(6) . . ?
N6 C39 C40 122.0(6) . . ?
N6 C39 C43 117.3(6) . . ?
C40 C39 C43 120.6(6) . . ?
C39 C40 C41 120.7(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 116.7(6) . . ?
C42 C41 C44 121.7(6) . . ?
C40 C41 C44 121.7(6) . . ?
C38 C42 C41 120.8(6) . . ?
C38 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C39 C43 H43 109.5 . . ?
C39 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C44 H44 109.5 . . ?
C41 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_Comp3_[Co(L3)2]
_database_code_depnum_ccdc_archive 'CCDC 1823332'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H24 Co N6 O6, C2 H3 N'
_chemical_formula_sum            'C44 H27 Co N7 O6'
_chemical_formula_weight         808.66

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                   10.0343(17)
_cell_length_b                   11.1530(18)
_cell_length_c                   17.350(3)
_cell_angle_alpha                97.659(3)
_cell_angle_beta                 93.997(3)
_cell_angle_gamma                110.028(3)
_cell_volume                     1794.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2356
_cell_measurement_theta_min      2.618
_cell_measurement_theta_max      25.429

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9586
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.55
_reflns_number_total             6522
_reflns_number_gt                5261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)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_number_reflns         6522
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Co1 Co 0.30356(6) 0.05169(5) 0.24736(3) 0.01599(19) Uani 1 1 d . . .
N1 N 0.0994(3) -0.0459(3) 0.21323(19) 0.0164(7) Uani 1 1 d . . .
N2 N -0.1281(3) -0.0576(3) 0.1753(2) 0.0183(8) Uani 1 1 d . . .
N3 N 0.1993(3) 0.2021(3) 0.2693(2) 0.0185(8) Uani 1 1 d . . .
N4 N 0.5045(3) 0.1590(3) 0.2806(2) 0.0178(7) Uani 1 1 d . . .
N5 N 0.7100(4) 0.3212(3) 0.2659(2) 0.0216(8) Uani 1 1 d . . .
N6 N 0.3939(4) 0.1069(3) 0.1358(2) 0.0191(8) Uani 1 1 d . . .
O1 O 0.3157(3) -0.1492(3) 0.20663(17) 0.0197(6) Uani 1 1 d . . .
O2 O -0.0738(3) -0.6033(3) 0.05767(18) 0.0253(7) Uani 1 1 d . . .
O3 O 0.3942(3) 0.3629(3) 0.3305(2) 0.0300(8) Uani 1 1 d . . .
O4 O 0.3039(3) 0.0340(3) 0.37206(17) 0.0203(6) Uani 1 1 d . . .
O5 O 0.6902(3) 0.2714(3) 0.62825(18) 0.0295(8) Uani 1 1 d . . .
O6 O 0.1992(3) -0.0212(3) 0.05776(17) 0.0286(7) Uani 1 1 d . . .
C1 C 0.0259(4) -0.1685(4) 0.1761(2) 0.0147(8) Uani 1 1 d . . .
C2 C 0.0725(4) -0.2712(4) 0.1577(2) 0.0167(9) Uani 1 1 d . . .
C3 C 0.2242(4) -0.2547(4) 0.1762(2) 0.0182(9) Uani 1 1 d . . .
C4 C 0.2643(4) -0.3701(4) 0.1559(2) 0.0172(9) Uani 1 1 d . . .
C5 C 0.4045(4) -0.3624(4) 0.1758(2) 0.0211(9) Uani 1 1 d . . .
H1 H 0.4749 -0.2823 0.2005 0.025 Uiso 1 1 calc R . .
C6 C 0.4412(5) -0.4715(4) 0.1597(3) 0.0253(10) Uani 1 1 d . . .
H2 H 0.5360 -0.4666 0.1748 0.030 Uiso 1 1 calc R . .
C7 C 0.3408(5) -0.5867(4) 0.1221(3) 0.0263(10) Uani 1 1 d . . .
H3 H 0.3668 -0.6609 0.1110 0.032 Uiso 1 1 calc R . .
C8 C 0.2027(5) -0.5953(4) 0.1002(3) 0.0238(10) Uani 1 1 d . . .
H4 H 0.1346 -0.6748 0.0731 0.029 Uiso 1 1 calc R . .
C9 C 0.1627(4) -0.4875(4) 0.1177(2) 0.0194(9) Uani 1 1 d . . .
C10 C 0.0118(4) -0.5012(4) 0.0945(2) 0.0187(9) Uani 1 1 d . . .
C11 C -0.0300(4) -0.3880(4) 0.1173(2) 0.0188(9) Uani 1 1 d . . .
C12 C -0.1704(4) -0.3955(4) 0.0958(2) 0.0199(9) Uani 1 1 d . . .
H5 H -0.2372 -0.4752 0.0681 0.024 Uiso 1 1 calc R . .
C13 C -0.2156(4) -0.2927(4) 0.1129(3) 0.0210(9) Uani 1 1 d . . .
H6 H -0.3114 -0.3007 0.0975 0.025 Uiso 1 1 calc R . .
C14 C -0.1161(4) -0.1760(4) 0.1538(2) 0.0166(9) Uani 1 1 d . . .
C15 C 0.0047(4) 0.0152(4) 0.2097(2) 0.0167(9) Uani 1 1 d . . .
C16 C 0.0575(4) 0.1545(4) 0.2400(2) 0.0162(9) Uani 1 1 d . . .
C17 C 0.2555(4) 0.3268(4) 0.3015(2) 0.0202(9) Uani 1 1 d . . .
C18 C 0.1789(4) 0.4103(4) 0.3040(3) 0.0205(9) Uani 1 1 d . . .
H7 H 0.2226 0.4987 0.3275 0.025 Uiso 1 1 calc R . .
C19 C 0.0385(4) 0.3605(4) 0.2715(2) 0.0199(9) Uani 1 1 d . . .
H8 H -0.0156 0.4156 0.2709 0.024 Uiso 1 1 calc R . .
C20 C -0.0250(4) 0.2303(4) 0.2395(2) 0.0191(9) Uani 1 1 d . . .
H9 H -0.1228 0.1947 0.2180 0.023 Uiso 1 1 calc R . .
C21 C 0.4612(5) 0.4888(4) 0.3775(3) 0.0350(12) Uani 1 1 d . . .
H10 H 0.4662 0.5553 0.3451 0.052 Uiso 1 1 calc R . .
H11 H 0.5580 0.4989 0.3992 0.052 Uiso 1 1 calc R . .
H12 H 0.4051 0.4982 0.4205 0.052 Uiso 1 1 calc R . .
C22 C 0.5767(4) 0.2123(4) 0.3526(3) 0.0188(9) Uani 1 1 d . . .
C23 C 0.5367(4) 0.1855(4) 0.4255(2) 0.0185(9) Uani 1 1 d . . .
C24 C 0.3921(4) 0.0921(4) 0.4303(2) 0.0172(9) Uani 1 1 d . . .
C25 C 0.3548(4) 0.0706(4) 0.5098(3) 0.0207(9) Uani 1 1 d . . .
C26 C 0.2184(5) -0.0121(4) 0.5185(3) 0.0238(10) Uani 1 1 d . . .
H13 H 0.1490 -0.0509 0.4738 0.029 Uiso 1 1 calc R . .
C27 C 0.1835(5) -0.0377(4) 0.5919(3) 0.0298(11) Uani 1 1 d . . .
H14 H 0.0905 -0.0938 0.5977 0.036 Uiso 1 1 calc R . .
C28 C 0.2859(5) 0.0194(4) 0.6572(3) 0.0280(11) Uani 1 1 d . . .
H15 H 0.2625 0.0018 0.7076 0.034 Uiso 1 1 calc R . .
C29 C 0.4212(5) 0.1014(4) 0.6492(3) 0.0263(10) Uani 1 1 d . . .
H16 H 0.4905 0.1395 0.6940 0.032 Uiso 1 1 calc R . .
C30 C 0.4561(5) 0.1283(4) 0.5756(3) 0.0217(9) Uani 1 1 d . . .
C31 C 0.6025(5) 0.2221(4) 0.5700(3) 0.0227(10) Uani 1 1 d . . .
C32 C 0.6346(4) 0.2519(4) 0.4913(3) 0.0208(9) Uani 1 1 d . . .
C33 C 0.7655(5) 0.3465(4) 0.4834(3) 0.0246(10) Uani 1 1 d . . .
H17 H 0.8311 0.3900 0.5291 0.029 Uiso 1 1 calc R . .
C34 C 0.8022(4) 0.3785(4) 0.4115(3) 0.0248(10) Uani 1 1 d . . .
H18 H 0.8901 0.4446 0.4076 0.030 Uiso 1 1 calc R . .
C35 C 0.7058(4) 0.3105(4) 0.3443(3) 0.0214(10) Uani 1 1 d . . .
C36 C 0.5877(4) 0.2292(4) 0.2323(3) 0.0181(9) Uani 1 1 d . . .
C37 C 0.5306(4) 0.1936(4) 0.1491(3) 0.0197(9) Uani 1 1 d . . .
C38 C 0.3324(5) 0.0656(4) 0.0621(3) 0.0233(10) Uani 1 1 d . . .
C39 C 0.3997(5) 0.1084(4) -0.0023(3) 0.0256(10) Uani 1 1 d . . .
H19 H 0.3525 0.0777 -0.0544 0.031 Uiso 1 1 calc R . .
C40 C 0.5365(5) 0.1967(4) 0.0130(3) 0.0283(11) Uani 1 1 d . . .
H20 H 0.5850 0.2288 -0.0293 0.034 Uiso 1 1 calc R . .
C41 C 0.6053(5) 0.2400(4) 0.0889(3) 0.0241(10) Uani 1 1 d . . .
H21 H 0.7010 0.2997 0.0992 0.029 Uiso 1 1 calc R . .
C42 C 0.1224(5) -0.0836(5) -0.0169(3) 0.0327(11) Uani 1 1 d . . .
H22 H 0.1097 -0.0188 -0.0467 0.049 Uiso 1 1 calc R . .
H23 H 0.0287 -0.1449 -0.0104 0.049 Uiso 1 1 calc R . .
H24 H 0.1759 -0.1303 -0.0453 0.049 Uiso 1 1 calc R . .
N7 N 0.8347(6) 0.7092(5) 0.4867(4) 0.0616(15) Uani 1 1 d . . .
C43 C 0.8732(7) 0.7152(5) 0.4272(4) 0.0475(15) Uani 1 1 d . . .
C44 C 0.9252(8) 0.7237(7) 0.3510(4) 0.069(2) Uani 1 1 d . . .
H25 H 0.9306 0.8066 0.3359 0.103 Uiso 1 1 calc R . .
H26 H 0.8596 0.6526 0.3118 0.103 Uiso 1 1 calc R . .
H27 H 1.0205 0.7174 0.3541 0.103 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.958(3) . ?
Co1 N1 1.965(3) . ?
Co1 O4 2.198(3) . ?
Co1 N6 2.264(3) . ?
Co1 N3 2.268(3) . ?
Co1 O1 2.304(3) . ?
N1 C15 1.349(5) . ?
N1 C1 1.355(5) . ?
N2 C15 1.345(5) . ?
N2 C14 1.372(5) . ?
N3 C17 1.332(5) . ?
N3 C16 1.369(5) . ?
N4 C22 1.348(5) . ?
N4 C36 1.355(5) . ?
N5 C36 1.333(5) . ?
N5 C35 1.385(6) . ?
N6 C38 1.330(6) . ?
N6 C37 1.363(5) . ?
O1 C3 1.238(5) . ?
O2 C10 1.225(5) . ?
O3 C17 1.348(5) . ?
O3 C21 1.436(5) . ?
O4 C24 1.238(5) . ?
O5 C31 1.223(5) . ?
O6 C38 1.345(5) . ?
O6 C42 1.418(5) . ?
C1 C2 1.387(6) . ?
C1 C14 1.421(5) . ?
C2 C11 1.408(6) . ?
C2 C3 1.476(6) . ?
C3 C4 1.483(6) . ?
C4 C5 1.396(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.387(6) . ?
C5 H1 0.9500 . ?
C6 C7 1.375(6) . ?
C6 H2 0.9500 . ?
C7 C8 1.378(6) . ?
C7 H3 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H4 0.9500 . ?
C9 C10 1.489(6) . ?
C10 C11 1.477(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.376(6) . ?
C12 H5 0.9500 . ?
C13 C14 1.400(6) . ?
C13 H6 0.9500 . ?
C15 C16 1.467(6) . ?
C16 C20 1.371(6) . ?
C17 C18 1.394(6) . ?
C18 C19 1.372(6) . ?
C18 H7 0.9500 . ?
C19 C20 1.388(6) . ?
C19 H8 0.9500 . ?
C20 H9 0.9500 . ?
C21 H10 0.9800 . ?
C21 H11 0.9800 . ?
C21 H12 0.9800 . ?
C22 C23 1.393(6) . ?
C22 C35 1.412(6) . ?
C23 C32 1.392(6) . ?
C23 C24 1.484(6) . ?
C24 C25 1.483(6) . ?
C25 C30 1.394(6) . ?
C25 C26 1.396(6) . ?
C26 C27 1.383(6) . ?
C26 H13 0.9500 . ?
C27 C28 1.394(7) . ?
C27 H14 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H15 0.9500 . ?
C29 C30 1.391(6) . ?
C29 H16 0.9500 . ?
C30 C31 1.502(6) . ?
C31 C32 1.480(6) . ?
C32 C33 1.403(6) . ?
C33 C34 1.384(6) . ?
C33 H17 0.9500 . ?
C34 C35 1.404(6) . ?
C34 H18 0.9500 . ?
C36 C37 1.466(6) . ?
C37 C41 1.381(6) . ?
C38 C39 1.400(6) . ?
C39 C40 1.371(6) . ?
C39 H19 0.9500 . ?
C40 C41 1.386(7) . ?
C40 H20 0.9500 . ?
C41 H21 0.9500 . ?
C42 H22 0.9800 . ?
C42 H23 0.9800 . ?
C42 H24 0.9800 . ?
N7 C43 1.130(7) . ?
C43 C44 1.458(9) . ?
C44 H25 0.9800 . ?
C44 H26 0.9800 . ?
C44 H27 0.9800 . ?

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
N4 Co1 N1 176.36(14) . . ?
N4 Co1 O4 83.07(13) . . ?
N1 Co1 O4 98.02(12) . . ?
N4 Co1 N6 74.97(13) . . ?
N1 Co1 N6 104.08(13) . . ?
O4 Co1 N6 157.83(12) . . ?
N4 Co1 N3 100.56(13) . . ?
N1 Co1 N3 76.02(13) . . ?
O4 Co1 N3 88.84(12) . . ?
N6 Co1 N3 98.02(12) . . ?
N4 Co1 O1 102.37(12) . . ?
N1 Co1 O1 81.02(12) . . ?
O4 Co1 O1 95.28(10) . . ?
N6 Co1 O1 86.61(11) . . ?
N3 Co1 O1 157.03(11) . . ?
C15 N1 C1 104.6(3) . . ?
C15 N1 Co1 120.9(3) . . ?
C1 N1 Co1 133.2(3) . . ?
C15 N2 C14 102.2(3) . . ?
C17 N3 C16 117.3(3) . . ?
C17 N3 Co1 130.4(3) . . ?
C16 N3 Co1 112.2(3) . . ?
C22 N4 C36 103.8(3) . . ?
C22 N4 Co1 131.1(3) . . ?
C36 N4 Co1 122.2(3) . . ?
C36 N5 C35 102.3(3) . . ?
C38 N6 C37 118.1(4) . . ?
C38 N6 Co1 128.9(3) . . ?
C37 N6 Co1 113.0(3) . . ?
C3 O1 Co1 132.6(3) . . ?
C17 O3 C21 118.0(3) . . ?
C24 O4 Co1 132.2(3) . . ?
C38 O6 C42 119.1(4) . . ?
N1 C1 C2 129.8(4) . . ?
N1 C1 C14 107.1(3) . . ?
C2 C1 C14 123.0(4) . . ?
C1 C2 C11 116.7(4) . . ?
C1 C2 C3 120.7(4) . . ?
C11 C2 C3 122.5(4) . . ?
O1 C3 C2 122.2(4) . . ?
O1 C3 C4 120.6(4) . . ?
C2 C3 C4 117.2(4) . . ?
C5 C4 C9 119.4(4) . . ?
C5 C4 C3 119.8(4) . . ?
C9 C4 C3 120.7(4) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H1 120.0 . . ?
C4 C5 H1 120.0 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H2 119.9 . . ?
C5 C6 H2 119.9 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H3 119.8 . . ?
C8 C7 H3 119.8 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H4 119.9 . . ?
C9 C8 H4 119.9 . . ?
C8 C9 C4 119.6(4) . . ?
C8 C9 C10 118.6(4) . . ?
C4 C9 C10 121.8(4) . . ?
O2 C10 C11 121.7(4) . . ?
O2 C10 C9 120.7(4) . . ?
C11 C10 C9 117.7(4) . . ?
C12 C11 C2 120.2(4) . . ?
C12 C11 C10 119.8(4) . . ?
C2 C11 C10 120.0(4) . . ?
C13 C12 C11 122.9(4) . . ?
C13 C12 H5 118.5 . . ?
C11 C12 H5 118.5 . . ?
C12 C13 C14 117.9(4) . . ?
C12 C13 H6 121.0 . . ?
C14 C13 H6 121.0 . . ?
N2 C14 C13 130.9(4) . . ?
N2 C14 C1 109.9(3) . . ?
C13 C14 C1 119.2(4) . . ?
N2 C15 N1 116.1(4) . . ?
N2 C15 C16 126.5(4) . . ?
N1 C15 C16 117.3(3) . . ?
N3 C16 C20 123.0(4) . . ?
N3 C16 C15 112.8(3) . . ?
C20 C16 C15 124.2(4) . . ?
N3 C17 O3 112.5(4) . . ?
N3 C17 C18 123.4(4) . . ?
O3 C17 C18 124.1(4) . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 H7 121.1 . . ?
C17 C18 H7 121.1 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H8 119.8 . . ?
C20 C19 H8 119.8 . . ?
C16 C20 C19 118.0(4) . . ?
C16 C20 H9 121.0 . . ?
C19 C20 H9 121.0 . . ?
O3 C21 H10 109.5 . . ?
O3 C21 H11 109.5 . . ?
H10 C21 H11 109.5 . . ?
O3 C21 H12 109.5 . . ?
H10 C21 H12 109.5 . . ?
H11 C21 H12 109.5 . . ?
N4 C22 C23 129.2(4) . . ?
N4 C22 C35 108.3(4) . . ?
C23 C22 C35 122.4(4) . . ?
C32 C23 C22 117.6(4) . . ?
C32 C23 C24 122.9(4) . . ?
C22 C23 C24 119.5(4) . . ?
O4 C24 C25 120.0(4) . . ?
O4 C24 C23 123.2(4) . . ?
C25 C24 C23 116.8(4) . . ?
C30 C25 C26 119.7(4) . . ?
C30 C25 C24 120.7(4) . . ?
C26 C25 C24 119.5(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H13 119.8 . . ?
C25 C26 H13 119.8 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H14 120.3 . . ?
C28 C27 H14 120.3 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H15 119.7 . . ?
C27 C28 H15 119.7 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H16 120.0 . . ?
C30 C29 H16 120.0 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 C31 118.3(4) . . ?
C25 C30 C31 121.9(4) . . ?
O5 C31 C32 122.0(4) . . ?
O5 C31 C30 121.0(4) . . ?
C32 C31 C30 117.0(4) . . ?
C23 C32 C33 120.3(4) . . ?
C23 C32 C31 120.3(4) . . ?
C33 C32 C31 119.4(4) . . ?
C34 C33 C32 122.3(4) . . ?
C34 C33 H17 118.9 . . ?
C32 C33 H17 118.9 . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 H18 120.9 . . ?
C35 C34 H18 120.9 . . ?
N5 C35 C34 131.9(4) . . ?
N5 C35 C22 108.9(4) . . ?
C34 C35 C22 119.2(4) . . ?
N5 C36 N4 116.6(4) . . ?
N5 C36 C37 128.2(4) . . ?
N4 C36 C37 115.2(3) . . ?
N6 C37 C41 122.3(4) . . ?
N6 C37 C36 113.0(4) . . ?
C41 C37 C36 124.8(4) . . ?
N6 C38 O6 111.6(4) . . ?
N6 C38 C39 123.5(4) . . ?
O6 C38 C39 124.9(4) . . ?
C40 C39 C38 117.0(4) . . ?
C40 C39 H19 121.5 . . ?
C38 C39 H19 121.5 . . ?
C39 C40 C41 121.2(4) . . ?
C39 C40 H20 119.4 . . ?
C41 C40 H20 119.4 . . ?
C37 C41 C40 117.9(4) . . ?
C37 C41 H21 121.1 . . ?
C40 C41 H21 121.1 . . ?
O6 C42 H22 109.5 . . ?
O6 C42 H23 109.5 . . ?
H22 C42 H23 109.5 . . ?
O6 C42 H24 109.5 . . ?
H22 C42 H24 109.5 . . ?
H23 C42 H24 109.5 . . ?
N7 C43 C44 179.1(7) . . ?
C43 C44 H25 109.5 . . ?
C43 C44 H26 109.5 . . ?
H25 C44 H26 109.5 . . ?
C43 C44 H27 109.5 . . ?
H25 C44 H27 109.5 . . ?
H26 C44 H27 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.55
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_Comp5_[Co(L1)3]
_database_code_depnum_ccdc_archive 'CCDC 1823334'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H30 Co N9 O6, 0.125(C2 O2), 4(C2 H3 N), C H3 O, C O'
_chemical_formula_sum            'C70.25 H45 Co N13 O8.25'
_chemical_formula_weight         1262.12

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.720(3)
_cell_length_b                   15.676(3)
_cell_length_c                   16.500(3)
_cell_angle_alpha                73.155(3)
_cell_angle_beta                 74.382(3)
_cell_angle_gamma                76.188(3)
_cell_volume                     2986.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    906
_cell_measurement_theta_min      3.2635
_cell_measurement_theta_max      26.368

_exptl_crystal_description       blocks
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1301
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.360
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            16025
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10882
_reflns_number_gt                8186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10882
_refine_ls_number_parameters     870
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52750(3) 0.29706(3) 0.28556(3) 0.02267(14) Uani 1 1 d . . . . .
N1 N 0.4672(2) 0.25289(17) 0.21346(16) 0.0236(6) Uani 1 1 d . . . . .
N2 N 0.3528(2) 0.15932(18) 0.21602(17) 0.0261(6) Uani 1 1 d . . . . .
N3 N 0.4042(2) 0.25169(17) 0.37546(16) 0.0255(6) Uani 1 1 d . . . . .
O1 O 0.5768(2) 0.18753(18) -0.16459(15) 0.0421(6) Uani 1 1 d . . . . .
O2 O 0.3062(2) 0.04155(17) 0.12872(16) 0.0383(6) Uani 1 1 d . . . . .
N4 N 0.6496(2) 0.33339(16) 0.19387(16) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.8275(2) 0.28633(17) 0.12633(16) 0.0240(6) Uani 1 1 d . . . . .
N6 N 0.6268(2) 0.18071(16) 0.30530(16) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.77674(19) 0.64686(16) -0.13725(15) 0.0359(6) Uani 1 1 d . . . . .
O4 O 1.02237(18) 0.33472(16) -0.00010(16) 0.0360(6) Uani 1 1 d . . . . .
N7 N 0.5800(2) 0.34262(16) 0.36125(16) 0.0232(6) Uani 1 1 d . . . . .
N8 N 0.5894(2) 0.47114(17) 0.39645(17) 0.0260(6) Uani 1 1 d . . . . .
N9 N 0.4375(2) 0.41748(17) 0.26602(16) 0.0232(6) Uani 1 1 d . . . . .
O5 O 0.9572(2) 0.23355(16) 0.57450(16) 0.0384(6) Uani 1 1 d . . . . .
O6 O 0.6959(2) 0.55323(16) 0.48104(17) 0.0423(6) Uani 1 1 d . . . . .
C1 C 0.4924(2) 0.2365(2) 0.1325(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.5691(3) 0.2675(2) 0.0566(2) 0.0280(7) Uani 1 1 d . . . . .
H2 H 0.6178 0.3055 0.0557 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5712(3) 0.2407(2) -0.0163(2) 0.0308(7) Uani 1 1 d . . . . .
H3 H 0.6210 0.2622 -0.0688 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5019(3) 0.1826(2) -0.0157(2) 0.0308(7) Uani 1 1 d . . . . .
C5 C 0.5114(3) 0.1581(2) -0.0988(2) 0.0349(8) Uani 1 1 d . . . . .
C6 C 0.4372(3) 0.0983(2) -0.0987(2) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.4417(3) 0.0758(3) -0.1758(3) 0.0454(10) Uani 1 1 d . . . . .
H7 H 0.4916 0.0994 -0.2274 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3738(3) 0.0195(3) -0.1772(3) 0.0535(11) Uani 1 1 d . . . . .
H8 H 0.3771 0.0044 -0.2297 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3016(4) -0.0148(3) -0.1024(3) 0.0589(12) Uani 1 1 d . . . . .
H9 H 0.2550 -0.0532 -0.1040 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2956(3) 0.0056(3) -0.0253(3) 0.0481(10) Uani 1 1 d . . . . .
H10 H 0.2455 -0.0186 0.0259 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3644(3) 0.0627(2) -0.0232(2) 0.0364(8) Uani 1 1 d . . . . .
C12 C 0.3605(3) 0.0815(2) 0.0614(2) 0.0328(8) Uani 1 1 d . . . . .
C13 C 0.4267(3) 0.1492(2) 0.0596(2) 0.0285(7) Uani 1 1 d . . . . .
C14 C 0.4212(3) 0.1778(2) 0.1345(2) 0.0258(7) Uani 1 1 d . . . . .
C15 C 0.3840(2) 0.2053(2) 0.2582(2) 0.0243(7) Uani 1 1 d . . . . .
C16 C 0.3416(3) 0.2102(2) 0.3482(2) 0.0258(7) Uani 1 1 d . . . . .
C17 C 0.3756(3) 0.2587(2) 0.4582(2) 0.0296(7) Uani 1 1 d . . . . .
H17 H 0.4195 0.2864 0.4779 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2840(3) 0.2269(2) 0.5153(2) 0.0318(8) Uani 1 1 d . . . . .
H18 H 0.2659 0.2321 0.5736 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2188(3) 0.1872(2) 0.4867(2) 0.0330(8) Uani 1 1 d . . . . .
H19 H 0.1546 0.1661 0.5249 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2483(3) 0.1786(2) 0.4021(2) 0.0311(8) Uani 1 1 d . . . . .
H20 H 0.2049 0.1513 0.3814 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7920(2) 0.3743(2) 0.08472(19) 0.0230(7) Uani 1 1 d . . . . .
C22 C 0.8470(2) 0.4315(2) 0.0109(2) 0.0237(7) Uani 1 1 d . . . . .
C23 C 0.9654(3) 0.4052(2) -0.0302(2) 0.0268(7) Uani 1 1 d . . . . .
C24 C 1.0149(3) 0.4708(2) -0.1086(2) 0.0268(7) Uani 1 1 d . . . . .
C25 C 1.1263(3) 0.4489(3) -0.1476(2) 0.0335(8) Uani 1 1 d . . . . .
H25 H 1.1695 0.3932 -0.1243 0.040 Uiso 1 1 calc R U . . .
C26 C 1.1742(3) 0.5094(3) -0.2214(2) 0.0376(9) Uani 1 1 d . . . . .
H26 H 1.2501 0.4947 -0.2481 0.045 Uiso 1 1 calc R U . . .
C27 C 1.1114(3) 0.5908(3) -0.2558(2) 0.0385(9) Uani 1 1 d . . . . .
H27 H 1.1445 0.6313 -0.3061 0.046 Uiso 1 1 calc R U . . .
C28 C 1.0009(3) 0.6136(2) -0.2175(2) 0.0325(8) Uani 1 1 d . . . . .
H28 H 0.9583 0.6695 -0.2409 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9528(3) 0.5532(2) -0.1437(2) 0.0283(7) Uani 1 1 d . . . . .
C30 C 0.8335(3) 0.5785(2) -0.1033(2) 0.0289(7) Uani 1 1 d . . . . .
C31 C 0.7860(3) 0.5165(2) -0.0219(2) 0.0257(7) Uani 1 1 d . . . . .
C32 C 0.6760(3) 0.5452(2) 0.0202(2) 0.0277(7) Uani 1 1 d . . . . .
H32 H 0.6376 0.6033 -0.0032 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6230(3) 0.4907(2) 0.0949(2) 0.0281(7) Uani 1 1 d . . . . .
H33 H 0.5499 0.5112 0.1240 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6807(2) 0.4046(2) 0.12604(19) 0.0231(7) Uani 1 1 d . . . . .
C35 C 0.7399(2) 0.2666(2) 0.18873(19) 0.0228(7) Uani 1 1 d . . . . .
C36 C 0.7280(2) 0.1801(2) 0.2506(2) 0.0247(7) Uani 1 1 d . . . . .
C37 C 0.6056(3) 0.1049(2) 0.3644(2) 0.0260(7) Uani 1 1 d . . . . .
H37 H 0.5343 0.1047 0.4018 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6837(3) 0.0266(2) 0.3730(2) 0.0300(7) Uani 1 1 d . . . . .
H38 H 0.6670 -0.0261 0.4167 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7875(3) 0.0260(2) 0.3168(2) 0.0322(8) Uani 1 1 d . . . . .
H39 H 0.8423 -0.0273 0.3213 0.039 Uiso 1 1 calc R U . . .
C40 C 0.8095(3) 0.1034(2) 0.2547(2) 0.0283(7) Uani 1 1 d . . . . .
H40 H 0.8794 0.1043 0.2153 0.034 Uiso 1 1 calc R U . . .
C41 C 0.6648(2) 0.4007(2) 0.43140(19) 0.0240(7) Uani 1 1 d . . . . .
C42 C 0.7421(3) 0.3980(2) 0.48005(19) 0.0252(7) Uani 1 1 d . . . . .
C43 C 0.7526(3) 0.4799(2) 0.5032(2) 0.0283(7) Uani 1 1 d . . . . .
C44 C 0.8356(3) 0.4694(2) 0.5561(2) 0.0290(7) Uani 1 1 d . . . . .
C45 C 0.8467(3) 0.5449(2) 0.5796(2) 0.0350(8) Uani 1 1 d . . . . .
H45 H 0.8031 0.6021 0.5607 0.042 Uiso 1 1 calc R U . . .
C46 C 0.9206(3) 0.5369(3) 0.6303(2) 0.0415(9) Uani 1 1 d . . . . .
H46 H 0.9276 0.5886 0.6461 0.050 Uiso 1 1 calc R U . . .
C47 C 0.9849(3) 0.4534(3) 0.6583(2) 0.0387(9) Uani 1 1 d . . . . .
H47 H 1.0348 0.4480 0.6940 0.046 Uiso 1 1 calc R U . . .
C48 C 0.9760(3) 0.3784(2) 0.6340(2) 0.0354(8) Uani 1 1 d . . . . .
H48 H 1.0203 0.3215 0.6527 0.042 Uiso 1 1 calc R U . . .
C49 C 0.9024(3) 0.3860(2) 0.5824(2) 0.0289(7) Uani 1 1 d . . . . .
C50 C 0.8955(3) 0.3055(2) 0.5552(2) 0.0293(7) Uani 1 1 d . . . . .
C51 C 0.8112(3) 0.3154(2) 0.5043(2) 0.0270(7) Uani 1 1 d . . . . .
C52 C 0.8032(3) 0.2366(2) 0.4827(2) 0.0295(7) Uani 1 1 d . . . . .
H52 H 0.8509 0.1815 0.5010 0.035 Uiso 1 1 calc R U . . .
C53 C 0.7280(3) 0.2377(2) 0.4358(2) 0.0279(7) Uani 1 1 d . . . . .
H53 H 0.7229 0.1844 0.4217 0.033 Uiso 1 1 calc R U . . .
C54 C 0.6596(2) 0.3199(2) 0.4096(2) 0.0247(7) Uani 1 1 d . . . . .
C55 C 0.5427(2) 0.4330(2) 0.3558(2) 0.0246(7) Uani 1 1 d . . . . .
C56 C 0.4601(2) 0.4757(2) 0.3038(2) 0.0254(7) Uani 1 1 d . . . . .
C57 C 0.3617(2) 0.4477(2) 0.2166(2) 0.0276(7) Uani 1 1 d . . . . .
H57 H 0.3449 0.4070 0.1909 0.033 Uiso 1 1 calc R U . . .
C58 C 0.3073(3) 0.5365(2) 0.2022(2) 0.0309(7) Uani 1 1 d . . . . .
H58 H 0.2538 0.5563 0.1671 0.037 Uiso 1 1 calc R U . . .
C59 C 0.3315(3) 0.5962(2) 0.2391(2) 0.0316(8) Uani 1 1 d . . . . .
H59 H 0.2959 0.6577 0.2287 0.038 Uiso 1 1 calc R U . . .
C60 C 0.4082(3) 0.5653(2) 0.2912(2) 0.0293(7) Uani 1 1 d . . . . .
H60 H 0.4250 0.6051 0.3180 0.035 Uiso 1 1 calc R U . . .
N10 N 0.0543(5) 0.1024(4) 0.3252(4) 0.1074(18) Uani 1 1 d . . . . .
C61 C 0.0746(5) 0.1378(3) 0.2531(4) 0.0698(14) Uani 1 1 d . . . . .
C62 C 0.0921(3) 0.1801(3) 0.1636(3) 0.0534(12) Uani 1 1 d . . . . .
H62 H 0.1085 0.1341 0.1303 0.080 Uiso 1 1 calc R U . . .
H62A H 0.1546 0.2124 0.1473 0.080 Uiso 1 1 calc R U . . .
H62B H 0.0252 0.2231 0.1511 0.080 Uiso 1 1 calc R U . . .
N11 N 0.5417(3) 0.0589(2) 0.5751(2) 0.0537(9) Uani 1 1 d . . . . .
C63 C 0.6088(3) 0.0558(3) 0.6099(2) 0.0399(9) Uani 1 1 d . . . . .
C64 C 0.6944(3) 0.0511(3) 0.6552(3) 0.0483(10) Uani 1 1 d . . . . .
H64 H 0.6904 0.0002 0.7065 0.072 Uiso 1 1 calc R U . . .
H64A H 0.6829 0.1076 0.6733 0.072 Uiso 1 1 calc R U . . .
H64B H 0.7674 0.0426 0.6165 0.072 Uiso 1 1 calc R U . . .
N12 N 0.1456(3) 0.7240(3) 0.1198(3) 0.0639(11) Uani 1 1 d . . . . .
C65 C 0.1036(4) 0.7766(3) 0.0721(3) 0.0481(10) Uani 1 1 d . . . . .
C66 C 0.0448(6) 0.8462(3) 0.0105(3) 0.091(2) Uani 1 1 d . . . . .
H66 H 0.0649 0.8301 -0.0455 0.136 Uiso 1 1 calc R U . . .
H66A H 0.0656 0.9048 0.0029 0.136 Uiso 1 1 calc R U . . .
H66B H -0.0354 0.8503 0.0330 0.136 Uiso 1 1 calc R U . . .
N13 N 0.0121(3) 0.9792(3) 0.1425(3) 0.0653(11) Uani 1 1 d . . . . .
C67 C 0.0708(3) 0.9336(3) 0.1844(3) 0.0426(9) Uani 1 1 d . . . . .
C68 C 0.1465(4) 0.8771(3) 0.2360(3) 0.0605(12) Uani 1 1 d . . . . .
H68 H 0.2219 0.8881 0.2073 0.091 Uiso 1 1 calc R U . . .
H68A H 0.1431 0.8135 0.2430 0.091 Uiso 1 1 calc R U . . .
H68B H 0.1265 0.8909 0.2930 0.091 Uiso 1 1 calc R U . . .
O7 O 0.4780(4) 0.3208(4) 0.6097(4) 0.161(3) Uani 1 1 d . . . . .
C69 C 0.3957(3) 0.3280(4) 0.6785(3) 0.0740(17) Uani 1 1 d . . . . .
H69 H 0.3399 0.2933 0.6807 0.111 Uiso 1 1 calc R U . . .
H69A H 0.3617 0.3918 0.6740 0.111 Uiso 1 1 calc R U . . .
H69B H 0.4250 0.3042 0.7314 0.111 Uiso 1 1 calc R U . . .
O8 O 0.8385(5) 0.7860(6) 0.2131(5) 0.092(3) Uani 0.5 1 d . U P A 1
C70 C 0.7871(6) 0.7335(6) 0.2950(5) 0.0388(18) Uani 0.5 1 d . U P B 2
O9 O 0.8554(7) 0.8187(5) 0.2766(6) 0.097(3) Uani 0.5 1 d . . P B 2
C71 C 0.8200(10) 0.7827(9) 0.1491(9) 0.097(4) Uani 0.5 1 d . . P A 1
O10 O 0.9155(10) -0.0050(10) 0.4881(8) 0.042(3) Uani 0.25 1 d . . P . .
C72 C 1.0315(15) 0.0026(17) 0.522(2) 0.062(7) Uani 0.25 1 d . . P . .


_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 N4 1.919(3) . ?
Co1 N1 1.925(2) . ?
Co1 N7 1.926(2) . ?
Co1 N9 1.947(3) . ?
Co1 N6 1.951(2) . ?
Co1 N3 1.958(3) . ?
N1 C15 1.364(4) . ?
N1 C1 1.371(4) . ?
N2 C15 1.318(4) . ?
N2 C14 1.384(4) . ?
N3 C17 1.344(4) . ?
N3 C16 1.368(4) . ?
O1 C5 1.221(4) . ?
O2 C12 1.222(4) . ?
N4 C35 1.359(4) . ?
N4 C34 1.380(4) . ?
N5 C35 1.327(4) . ?
N5 C21 1.377(4) . ?
N6 C37 1.332(4) . ?
N6 C36 1.358(4) . ?
O3 C30 1.217(4) . ?
O4 C23 1.219(4) . ?
N7 C55 1.367(4) . ?
N7 C54 1.374(4) . ?
N8 C55 1.332(4) . ?
N8 C41 1.377(4) . ?
N9 C57 1.342(4) . ?
N9 C56 1.362(4) . ?
O5 C50 1.222(4) . ?
O6 C43 1.216(4) . ?
C1 C2 1.405(4) . ?
C1 C14 1.426(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C13 1.399(5) . ?
C4 C5 1.494(4) . ?
C5 C6 1.480(5) . ?
C6 C11 1.395(5) . ?
C6 C7 1.398(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.494(5) . ?
C12 C13 1.494(4) . ?
C13 C14 1.411(4) . ?
C15 C16 1.454(4) . ?
C16 C20 1.380(4) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.409(4) . ?
C21 C34 1.429(4) . ?
C22 C31 1.409(4) . ?
C22 C23 1.487(4) . ?
C23 C24 1.493(4) . ?
C24 C25 1.395(4) . ?
C24 C29 1.397(5) . ?
C25 C26 1.400(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.492(5) . ?
C30 C31 1.484(4) . ?
C31 C32 1.414(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 H33 0.9500 . ?
C35 C36 1.454(4) . ?
C36 C40 1.387(4) . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.414(4) . ?
C41 C54 1.433(4) . ?
C42 C51 1.399(4) . ?
C42 C43 1.484(4) . ?
C43 C44 1.495(4) . ?
C44 C45 1.395(5) . ?
C44 C49 1.399(5) . ?
C45 C46 1.379(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.484(5) . ?
C50 C51 1.487(4) . ?
C51 C52 1.413(4) . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(4) . ?
C53 H53 0.9500 . ?
C55 C56 1.451(4) . ?
C56 C60 1.384(4) . ?
C57 C58 1.382(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N10 C61 1.144(7) . ?
C61 C62 1.413(7) . ?
C62 H62 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
N11 C63 1.135(5) . ?
C63 C64 1.456(5) . ?
C64 H64 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
N12 C65 1.107(5) . ?
C65 C66 1.470(7) . ?
C66 H66 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
N13 C67 1.133(5) . ?
C67 C68 1.425(6) . ?
C68 H68 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
O7 C69 1.331(6) . ?
C69 H69 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
O8 C71 1.159(12) . ?
C70 O9 1.675(11) . ?
O10 C72 0.657(17) 2_756 ?
O10 C72 1.76(3) . ?
C72 O10 0.657(17) 2_756 ?
C72 C72 1.26(5) 2_756 ?

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
N4 Co1 N1 93.48(10) . . ?
N4 Co1 N7 89.18(10) . . ?
N1 Co1 N7 176.96(10) . . ?
N4 Co1 N9 93.38(10) . . ?
N1 Co1 N9 95.43(10) . . ?
N7 Co1 N9 82.94(10) . . ?
N4 Co1 N6 83.85(10) . . ?
N1 Co1 N6 88.12(10) . . ?
N7 Co1 N6 93.62(10) . . ?
N9 Co1 N6 175.63(10) . . ?
N4 Co1 N3 175.48(10) . . ?
N1 Co1 N3 82.94(11) . . ?
N7 Co1 N3 94.47(10) . . ?
N9 Co1 N3 89.72(10) . . ?
N6 Co1 N3 93.25(10) . . ?
C15 N1 C1 103.8(2) . . ?
C15 N1 Co1 113.7(2) . . ?
C1 N1 Co1 140.8(2) . . ?
C15 N2 C14 102.9(3) . . ?
C17 N3 C16 118.6(3) . . ?
C17 N3 Co1 127.0(2) . . ?
C16 N3 Co1 114.4(2) . . ?
C35 N4 C34 104.0(2) . . ?
C35 N4 Co1 113.1(2) . . ?
C34 N4 Co1 142.8(2) . . ?
C35 N5 C21 103.0(2) . . ?
C37 N6 C36 118.7(3) . . ?
C37 N6 Co1 127.5(2) . . ?
C36 N6 Co1 113.8(2) . . ?
C55 N7 C54 104.2(2) . . ?
C55 N7 Co1 113.5(2) . . ?
C54 N7 Co1 141.0(2) . . ?
C55 N8 C41 103.5(2) . . ?
C57 N9 C56 119.0(3) . . ?
C57 N9 Co1 126.1(2) . . ?
C56 N9 Co1 114.8(2) . . ?
N1 C1 C2 131.8(3) . . ?
N1 C1 C14 107.0(3) . . ?
C2 C1 C14 121.3(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C13 C4 C3 121.3(3) . . ?
C13 C4 C5 121.2(3) . . ?
C3 C4 C5 117.5(3) . . ?
O1 C5 C6 121.3(3) . . ?
O1 C5 C4 121.1(3) . . ?
C6 C5 C4 117.6(3) . . ?
C11 C6 C7 119.4(3) . . ?
C11 C6 C5 121.4(3) . . ?
C7 C6 C5 119.2(3) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 120.0(3) . . ?
C6 C11 C12 121.2(3) . . ?
C10 C11 C12 118.9(3) . . ?
O2 C12 C13 122.3(3) . . ?
O2 C12 C11 120.4(3) . . ?
C13 C12 C11 117.2(3) . . ?
C4 C13 C14 117.4(3) . . ?
C4 C13 C12 120.8(3) . . ?
C14 C13 C12 121.7(3) . . ?
N2 C14 C13 130.2(3) . . ?
N2 C14 C1 109.4(3) . . ?
C13 C14 C1 120.4(3) . . ?
N2 C15 N1 116.9(3) . . ?
N2 C15 C16 127.7(3) . . ?
N1 C15 C16 115.4(3) . . ?
N3 C16 C20 121.9(3) . . ?
N3 C16 C15 112.5(3) . . ?
C20 C16 C15 125.6(3) . . ?
N3 C17 C18 121.9(3) . . ?
N3 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C16 C20 C19 119.0(3) . . ?
C16 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N5 C21 C22 129.9(3) . . ?
N5 C21 C34 109.7(3) . . ?
C22 C21 C34 120.3(3) . . ?
C21 C22 C31 117.2(3) . . ?
C21 C22 C23 122.0(3) . . ?
C31 C22 C23 120.7(3) . . ?
O4 C23 C22 122.3(3) . . ?
O4 C23 C24 120.3(3) . . ?
C22 C23 C24 117.4(3) . . ?
C25 C24 C29 119.4(3) . . ?
C25 C24 C23 118.8(3) . . ?
C29 C24 C23 121.8(3) . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 C30 120.6(3) . . ?
C28 C29 C30 118.6(3) . . ?
O3 C30 C31 121.3(3) . . ?
O3 C30 C29 120.9(3) . . ?
C31 C30 C29 117.7(3) . . ?
C22 C31 C32 121.4(3) . . ?
C22 C31 C30 121.3(3) . . ?
C32 C31 C30 117.3(3) . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 117.7(3) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
N4 C34 C33 131.8(3) . . ?
N4 C34 C21 106.5(3) . . ?
C33 C34 C21 121.7(3) . . ?
N5 C35 N4 116.7(3) . . ?
N5 C35 C36 127.2(3) . . ?
N4 C35 C36 116.1(3) . . ?
N6 C36 C40 122.0(3) . . ?
N6 C36 C35 113.2(3) . . ?
C40 C36 C35 124.8(3) . . ?
N6 C37 C38 122.2(3) . . ?
N6 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C36 118.8(3) . . ?
C39 C40 H40 120.6 . . ?
C36 C40 H40 120.6 . . ?
N8 C41 C42 131.1(3) . . ?
N8 C41 C54 109.4(3) . . ?
C42 C41 C54 119.5(3) . . ?
C51 C42 C41 117.6(3) . . ?
C51 C42 C43 120.6(3) . . ?
C41 C42 C43 121.9(3) . . ?
O6 C43 C42 122.1(3) . . ?
O6 C43 C44 120.3(3) . . ?
C42 C43 C44 117.6(3) . . ?
C45 C44 C49 119.3(3) . . ?
C45 C44 C43 119.0(3) . . ?
C49 C44 C43 121.7(3) . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 120.0(3) . . ?
C48 C49 C50 119.7(3) . . ?
C44 C49 C50 120.4(3) . . ?
O5 C50 C49 120.7(3) . . ?
O5 C50 C51 121.4(3) . . ?
C49 C50 C51 117.9(3) . . ?
C42 C51 C52 121.6(3) . . ?
C42 C51 C50 121.8(3) . . ?
C52 C51 C50 116.6(3) . . ?
C53 C52 C51 121.7(3) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 117.7(3) . . ?
C52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
N7 C54 C53 131.1(3) . . ?
N7 C54 C41 106.9(3) . . ?
C53 C54 C41 122.0(3) . . ?
N8 C55 N7 116.0(3) . . ?
N8 C55 C56 128.4(3) . . ?
N7 C55 C56 115.6(3) . . ?
N9 C56 C60 121.5(3) . . ?
N9 C56 C55 112.6(3) . . ?
C60 C56 C55 125.9(3) . . ?
N9 C57 C58 121.7(3) . . ?
N9 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 119.5(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 119.2(3) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C56 119.0(3) . . ?
C59 C60 H60 120.5 . . ?
C56 C60 H60 120.5 . . ?
N10 C61 C62 175.7(6) . . ?
C61 C62 H62 109.5 . . ?
C61 C62 H62A 109.5 . . ?
H62 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N11 C63 C64 179.5(5) . . ?
C63 C64 H64 109.5 . . ?
C63 C64 H64A 109.5 . . ?
H64 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N12 C65 C66 178.4(5) . . ?
C65 C66 H66 109.5 . . ?
C65 C66 H66A 109.5 . . ?
H66 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N13 C67 C68 178.9(5) . . ?
C67 C68 H68 109.5 . . ?
C67 C68 H68A 109.5 . . ?
H68 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O7 C69 H69 109.5 . . ?
O7 C69 H69A 109.5 . . ?
H69 C69 H69A 109.5 . . ?
O7 C69 H69B 109.5 . . ?
H69 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C72 O10 C72 33(4) 2_756 . ?
O10 C72 C72 130(5) 2_756 2_756 ?
O10 C72 O10 147(4) 2_756 . ?
C72 C72 O10 16.6(15) 2_756 . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Comp4_[Co(HL1)(NO3)(DMF)2]
_database_code_depnum_ccdc_archive 'CCDC 1823333'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H25 Co N7 O10, C23 H18 Co N6 O9, 2(C3 H7 N O)'
_chemical_formula_sum            'C55 H57 Co2 N15 O21'
_chemical_formula_weight         1382.01

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.525(6)
_cell_length_b                   13.060(6)
_cell_length_c                   17.173(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.295(7)
_cell_angle_gamma                90
_cell_volume                     2964(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2370
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.08

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            16483
_diffrn_reflns_av_unetI/netI     0.1777
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.214
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_point_group_measured_fraction_full 0.724
_reflns_number_total             9468
_reflns_number_gt                6444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.370
_reflns_Friedel_fraction_max     0.393
_reflns_Friedel_fraction_full    0.431

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9468
_refine_ls_number_parameters     848
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.2663
_refine_ls_wR_factor_gt          0.2405
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_restrained_S_all      1.288
_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_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 -0.00700(12) 0.04955(11) 0.16002(8) 0.0237(4) Uani 1 1 d . . . . .
Co2 Co 0.52667(11) 0.29934(11) 0.17060(8) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.0964(7) 0.0402(7) 0.2682(5) 0.0193(19) Uani 1 1 d . . . . .
N2 N 0.1242(7) 0.0332(6) 0.4000(5) 0.020(2) Uani 1 1 d . . . . .
H57 H 0.1119 0.0282 0.4481 0.024 Uiso 1 1 calc R U . . .
N3 N -0.1038(7) 0.0394(7) 0.2445(6) 0.0229(17) Uani 1 1 d . U . . .
N4 N 0.6251(7) 0.2956(8) 0.2830(5) 0.0176(17) Uani 1 1 d . . . . .
N5 N 0.6486(6) 0.2956(7) 0.4166(5) 0.0180(18) Uani 1 1 d . . . . .
H58 H 0.6347 0.2963 0.4643 0.022 Uiso 1 1 calc R U . . .
N6 N 0.4252(7) 0.3015(7) 0.2539(5) 0.0183(18) Uani 1 1 d . . . . .
O1 O 0.2699(7) 0.0351(7) 0.5485(5) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.5713(6) 0.0631(7) 0.3902(5) 0.0276(18) Uani 1 1 d . . . . .
O3 O 0.7905(6) 0.2845(7) 0.5674(5) 0.031(2) Uani 1 1 d . . . . .
O4 O 1.0988(7) 0.2741(6) 0.4149(5) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.2200(9) 0.0405(8) 0.3818(7) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.3177(8) 0.0447(8) 0.4253(6) 0.0160(19) Uani 1 1 d . . . . .
C3 C 0.3404(8) 0.0435(8) 0.5141(6) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.4473(9) 0.0498(8) 0.5569(6) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.4694(8) 0.0483(8) 0.6392(6) 0.020(2) Uani 1 1 d . . . . .
H2 H 0.4166 0.0413 0.6676 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5680(9) 0.0571(10) 0.6798(7) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.5836 0.0556 0.7364 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6445(10) 0.0682(8) 0.6387(7) 0.026(3) Uani 1 1 d . . . . .
H4 H 0.7122 0.0770 0.6674 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6241(9) 0.0666(8) 0.5563(7) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.6778 0.0716 0.5287 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5256(8) 0.0577(9) 0.5146(7) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.5018(8) 0.0566(8) 0.4254(7) 0.021(2) Uani 1 1 d . . . . .
C11 C 0.3950(8) 0.0538(8) 0.3812(6) 0.017(2) Uani 1 1 d . . . . .
C12 C 0.3743(8) 0.0559(9) 0.2979(6) 0.020(2) Uani 1 1 d . . . . .
H6 H 0.4286 0.0597 0.2708 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2758(8) 0.0525(8) 0.2544(6) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.2610 0.0561 0.1979 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1987(8) 0.0434(8) 0.2972(6) 0.017(2) Uani 1 1 d . . . . .
C15 C 0.0537(8) 0.0351(8) 0.3310(6) 0.017(2) Uani 1 1 d . . . . .
C16 C -0.0563(8) 0.0327(7) 0.3199(7) 0.0182(18) Uani 1 1 d . U . . .
C17 C -0.2047(8) 0.0395(8) 0.2258(7) 0.0215(18) Uani 1 1 d . U . . .
H8 H -0.2381 0.0421 0.1713 0.026 Uiso 1 1 calc R U . . .
C18 C -0.2633(8) 0.0358(8) 0.2844(7) 0.0229(19) Uani 1 1 d . U . . .
H9 H -0.3351 0.0384 0.2707 0.027 Uiso 1 1 calc R U . . .
C19 C -0.2128(9) 0.0285(8) 0.3612(7) 0.022(2) Uani 1 1 d . U . . .
H10 H -0.2494 0.0235 0.4024 0.027 Uiso 1 1 calc R U . . .
C20 C -0.1099(8) 0.0280(8) 0.3797(7) 0.0192(19) Uani 1 1 d . U . . .
H11 H -0.0749 0.0245 0.4339 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7441(8) 0.2910(8) 0.3987(6) 0.0140(18) Uani 1 1 d . U . . .
C22 C 0.8413(8) 0.2863(8) 0.4459(6) 0.0177(19) Uani 1 1 d . U . . .
C23 C 0.8624(8) 0.2840(7) 0.5330(6) 0.0182(19) Uani 1 1 d . U . . .
C24 C 0.9680(9) 0.2814(7) 0.5786(7) 0.020(2) Uani 1 1 d . U . . .
C25 C 0.9894(9) 0.2825(8) 0.6625(7) 0.022(2) Uani 1 1 d . U . . .
H12 H 0.9359 0.2891 0.6900 0.026 Uiso 1 1 calc R U . . .
C26 C 1.0887(9) 0.2738(8) 0.7052(7) 0.023(2) Uani 1 1 d . U . . .
H13 H 1.1032 0.2744 0.7618 0.028 Uiso 1 1 calc R U . . .
C27 C 1.1658(10) 0.2643(9) 0.6646(8) 0.029(2) Uani 1 1 d . U . . .
H14 H 1.2333 0.2572 0.6942 0.034 Uiso 1 1 calc R U . . .
C28 C 1.1479(9) 0.2649(8) 0.5815(8) 0.026(2) Uani 1 1 d . U . . .
H15 H 1.2023 0.2591 0.5546 0.031 Uiso 1 1 calc R U . . .
C29 C 1.0471(9) 0.2744(8) 0.5382(7) 0.022(2) Uani 1 1 d . U . . .
C30 C 1.0280(8) 0.2756(7) 0.4500(7) 0.020(2) Uani 1 1 d . U . . .
C31 C 0.9222(8) 0.2821(7) 0.4050(6) 0.0169(19) Uani 1 1 d . U . . .
C32 C 0.9044(9) 0.2806(7) 0.3228(7) 0.022(2) Uani 1 1 d . U . . .
H16 H 0.9601 0.2753 0.2974 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8072(9) 0.2868(8) 0.2764(7) 0.024(2) Uani 1 1 d . U . . .
H17 H 0.7959 0.2871 0.2199 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7270(9) 0.2925(8) 0.3149(6) 0.022(2) Uani 1 1 d . U . . .
C35 C 0.5811(9) 0.2987(9) 0.3457(6) 0.022(2) Uani 1 1 d . . . . .
C36 C 0.4716(9) 0.2995(9) 0.3335(6) 0.020(2) Uani 1 1 d . . . . .
C37 C 0.3252(8) 0.3028(9) 0.2347(6) 0.020(2) Uani 1 1 d . . . . .
H18 H 0.2928 0.3026 0.1799 0.024 Uiso 1 1 calc R U . . .
C38 C 0.2654(9) 0.3044(10) 0.2913(6) 0.023(2) Uani 1 1 d . . . . .
H19 H 0.1937 0.3060 0.2757 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3135(9) 0.3035(9) 0.3713(7) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.2751 0.3042 0.4116 0.035 Uiso 1 1 calc R U . . .
C40 C 0.4181(9) 0.3017(8) 0.3916(7) 0.025(2) Uani 1 1 d . . . . .
H21 H 0.4522 0.3020 0.4460 0.030 Uiso 1 1 calc R U . . .
N7 N 0.0556(9) 0.2304(8) 0.1265(6) 0.031(2) Uani 1 1 d . . . . .
N8 N 0.0585(12) -0.1499(9) 0.1372(8) 0.048(3) Uani 1 1 d . U . . .
N9 N -0.2064(10) 0.0614(9) -0.0624(6) 0.040(3) Uani 1 1 d . . . . .
N10 N 0.5759(9) 0.5315(7) 0.1838(6) 0.030(2) Uani 1 1 d . . . . .
N11 N 0.5200(8) 0.0759(7) 0.1183(8) 0.034(3) Uani 1 1 d . . . . .
N12 N 0.3114(8) 0.2891(8) -0.0468(5) 0.025(2) Uani 1 1 d . . . . .
N13 N 0.7237(9) 0.3997(8) 0.0262(7) 0.038(3) Uani 1 1 d . . . . .
O5 O -0.0083(8) 0.2174(7) 0.1706(5) 0.034(2) Uani 1 1 d . . . . .
O6 O 0.0860(8) 0.1468(7) 0.1000(6) 0.043(3) Uani 1 1 d . . . . .
O7 O 0.0859(9) 0.3138(8) 0.1123(7) 0.052(3) Uani 1 1 d . . . . .
O8 O -0.0199(10) -0.1159(11) 0.1490(9) 0.073(4) Uani 1 1 d . U . . .
O9 O 0.1138(16) -0.0844(17) 0.1298(13) 0.172(10) Uani 1 1 d . U . . .
O10 O 0.0685(18) -0.2404(11) 0.1312(11) 0.126(7) Uani 1 1 d . U . . .
O11 O -0.1285(7) 0.0634(8) 0.0665(5) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.5095(7) 0.4632(7) 0.1680(5) 0.0266(19) Uani 1 1 d . . . . .
O13 O 0.5478(9) 0.6217(7) 0.1835(6) 0.043(3) Uani 1 1 d . . . . .
O14 O 0.6674(8) 0.5081(7) 0.2015(6) 0.043(2) Uani 1 1 d . . . . .
O15 O 0.5282(7) 0.1399(6) 0.1743(5) 0.026(2) Uani 1 1 d . . . . .
O16 O 0.5277(10) -0.0173(7) 0.1314(6) 0.051(3) Uani 1 1 d . . . . .
O17 O 0.5054(8) 0.1083(6) 0.0473(5) 0.039(2) Uani 1 1 d . . . . .
O18 O 0.4004(7) 0.3047(7) 0.0789(5) 0.0300(18) Uani 1 1 d . . . . .
O19 O 0.6329(7) 0.3059(7) 0.0996(5) 0.0308(19) Uani 1 1 d . . . . .
C41 C -0.1260(10) 0.0544(11) -0.0063(6) 0.031(3) Uani 1 1 d . . . . .
H22 H -0.0629 0.0420 -0.0204 0.037 Uiso 1 1 calc R U . . .
C42 C -0.3059(16) 0.0765(16) -0.0472(13) 0.069(5) Uani 1 1 d . . . . .
H23 H -0.3028 0.0719 0.0102 0.103 Uiso 1 1 calc R U . . .
H24 H -0.3517 0.0238 -0.0750 0.103 Uiso 1 1 calc R U . . .
H25 H -0.3310 0.1443 -0.0665 0.103 Uiso 1 1 calc R U . . .
C43 C -0.1989(16) 0.0570(13) -0.1470(8) 0.062(5) Uani 1 1 d . . . . .
H26 H -0.1276 0.0521 -0.1503 0.092 Uiso 1 1 calc R U . . .
H27 H -0.2286 0.1191 -0.1745 0.092 Uiso 1 1 calc R U . . .
H28 H -0.2355 -0.0032 -0.1723 0.092 Uiso 1 1 calc R U . . .
C44 C 0.3945(9) 0.2983(10) 0.0059(6) 0.027(2) Uani 1 1 d . . . . .
H29 H 0.4559 0.3003 -0.0125 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2157(11) 0.2832(14) -0.0233(10) 0.050(4) Uani 1 1 d . . . . .
H30 H 0.2160 0.2246 0.0124 0.075 Uiso 1 1 calc R U . . .
H31 H 0.1614 0.2747 -0.0707 0.075 Uiso 1 1 calc R U . . .
H32 H 0.2046 0.3463 0.0045 0.075 Uiso 1 1 calc R U . . .
C46 C 0.3114(13) 0.2876(12) -0.1311(7) 0.047(4) Uani 1 1 d . . . . .
H33 H 0.2821 0.3515 -0.1556 0.070 Uiso 1 1 calc R U . . .
H34 H 0.2710 0.2295 -0.1563 0.070 Uiso 1 1 calc R U . . .
H35 H 0.3810 0.2808 -0.1383 0.070 Uiso 1 1 calc R U . . .
C47 C 0.6440(9) 0.3835(9) 0.0590(6) 0.024(2) Uani 1 1 d . . . . .
H36 H 0.5923 0.4340 0.0512 0.029 Uiso 1 1 calc R U . . .
C48 C 0.7344(15) 0.4950(12) -0.0133(11) 0.061(5) Uani 1 1 d . . . . .
H37 H 0.6731 0.5362 -0.0166 0.091 Uiso 1 1 calc R U . . .
H38 H 0.7446 0.4812 -0.0671 0.091 Uiso 1 1 calc R U . . .
H39 H 0.7928 0.5326 0.0170 0.091 Uiso 1 1 calc R U . . .
C49 C 0.8106(12) 0.3295(13) 0.0406(12) 0.056(5) Uani 1 1 d . . . . .
H40 H 0.8705 0.3652 0.0706 0.084 Uiso 1 1 calc R U . . .
H41 H 0.8236 0.3061 -0.0105 0.084 Uiso 1 1 calc R U . . .
H42 H 0.7957 0.2704 0.0713 0.084 Uiso 1 1 calc R U . . .
N14 N 0.0274(8) 0.0220(7) 0.6713(6) 0.025(2) Uani 1 1 d . . . . .
O20 O 0.0477(6) 0.0226(5) 0.5439(4) 0.0219(17) Uani 1 1 d . . . . .
C50 C 0.0812(9) 0.0225(8) 0.6154(8) 0.025(3) Uani 1 1 d . . . . .
H43 H 0.1527 0.0228 0.6327 0.030 Uiso 1 1 calc R U . . .
C51 C -0.0834(9) 0.0218(9) 0.6501(9) 0.032(3) Uani 1 1 d . . . . .
H44 H -0.1061 0.0383 0.5934 0.048 Uiso 1 1 calc R U . . .
H45 H -0.1096 0.0731 0.6822 0.048 Uiso 1 1 calc R U . . .
H46 H -0.1086 -0.0461 0.6605 0.048 Uiso 1 1 calc R U . . .
C52 C 0.0738(12) 0.0209(10) 0.7553(8) 0.036(3) Uani 1 1 d . . . . .
H47 H 0.1466 0.0086 0.7622 0.054 Uiso 1 1 calc R U . . .
H48 H 0.0435 -0.0336 0.7817 0.054 Uiso 1 1 calc R U . . .
H49 H 0.0627 0.0871 0.7790 0.054 Uiso 1 1 calc R U . . .
N15 N 0.5515(8) 0.3113(9) 0.6883(6) 0.031(2) Uani 1 1 d . . . . .
O21 O 0.5651(6) 0.3182(5) 0.5562(5) 0.0214(16) Uani 1 1 d . . . . .
C53 C 0.6041(9) 0.3128(8) 0.6291(6) 0.018(2) Uani 1 1 d . . . . .
H50 H 0.6758 0.3095 0.6441 0.022 Uiso 1 1 calc R U . . .
C54 C 0.4415(9) 0.3152(9) 0.6716(7) 0.026(3) Uani 1 1 d . . . . .
H51 H 0.4151 0.3051 0.6144 0.039 Uiso 1 1 calc R U . . .
H52 H 0.4196 0.3820 0.6875 0.039 Uiso 1 1 calc R U . . .
H53 H 0.4158 0.2611 0.7015 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6038(12) 0.3105(10) 0.7705(7) 0.037(3) Uani 1 1 d . . . . .
H54 H 0.6762 0.2997 0.7737 0.055 Uiso 1 1 calc R U . . .
H55 H 0.5772 0.2552 0.7986 0.055 Uiso 1 1 calc R U . . .
H56 H 0.5936 0.3763 0.7952 0.055 Uiso 1 1 calc R U . . .


_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 O11 2.047(10) . ?
Co1 N1 2.078(10) . ?
Co1 N3 2.156(8) . ?
Co1 O8 2.173(14) . ?
Co1 O6 2.194(8) . ?
Co1 O5 2.201(9) . ?
Co2 O18 2.063(9) . ?
Co2 O19 2.075(7) . ?
Co2 O15 2.083(8) . ?
Co2 N4 2.099(9) . ?
Co2 O12 2.151(9) . ?
Co2 N6 2.184(7) . ?
N1 C15 1.328(12) . ?
N1 C14 1.368(14) . ?
N2 C15 1.354(15) . ?
N2 C1 1.398(13) . ?
N2 H57 0.8800 . ?
N3 C16 1.319(15) . ?
N3 C17 1.335(14) . ?
N4 C35 1.337(12) . ?
N4 C34 1.371(14) . ?
N5 C35 1.358(15) . ?
N5 C21 1.392(12) . ?
N5 H58 0.8800 . ?
N6 C37 1.322(14) . ?
N6 C36 1.377(14) . ?
O1 C3 1.230(12) . ?
O2 C10 1.224(12) . ?
O3 C23 1.241(12) . ?
O4 C30 1.236(12) . ?
C1 C2 1.373(16) . ?
C1 C14 1.421(14) . ?
C2 C11 1.420(13) . ?
C2 C3 1.490(14) . ?
C3 C4 1.477(15) . ?
C4 C5 1.382(14) . ?
C4 C9 1.409(14) . ?
C5 C6 1.372(16) . ?
C5 H2 0.9500 . ?
C6 C7 1.378(15) . ?
C6 H3 0.9500 . ?
C7 C8 1.382(16) . ?
C7 H4 0.9500 . ?
C8 C9 1.377(16) . ?
C8 H5 0.9500 . ?
C9 C10 1.497(15) . ?
C10 C11 1.483(15) . ?
C11 C12 1.399(13) . ?
C12 C13 1.382(16) . ?
C12 H6 0.9500 . ?
C13 C14 1.403(13) . ?
C13 H7 0.9500 . ?
C15 C16 1.459(15) . ?
C16 C20 1.379(14) . ?
C17 C18 1.408(14) . ?
C17 H8 0.9500 . ?
C18 C19 1.353(17) . ?
C18 H9 0.9500 . ?
C19 C20 1.360(16) . ?
C19 H10 0.9500 . ?
C20 H11 0.9500 . ?
C21 C22 1.391(15) . ?
C21 C34 1.408(14) . ?
C22 C31 1.421(13) . ?
C22 C23 1.463(14) . ?
C23 C24 1.476(16) . ?
C24 C29 1.396(15) . ?
C24 C25 1.407(16) . ?
C25 C26 1.391(17) . ?
C25 H12 0.9500 . ?
C26 C27 1.377(16) . ?
C26 H13 0.9500 . ?
C27 C28 1.397(17) . ?
C27 H14 0.9500 . ?
C28 C29 1.413(18) . ?
C28 H15 0.9500 . ?
C29 C30 1.480(16) . ?
C30 C31 1.476(16) . ?
C31 C32 1.381(15) . ?
C32 C33 1.387(17) . ?
C32 H16 0.9500 . ?
C33 C34 1.387(14) . ?
C33 H17 0.9500 . ?
C35 C36 1.450(16) . ?
C36 C40 1.352(14) . ?
C37 C38 1.390(13) . ?
C37 H18 0.9500 . ?
C38 C39 1.390(16) . ?
C38 H19 0.9500 . ?
C39 C40 1.383(17) . ?
C39 H20 0.9500 . ?
C40 H21 0.9500 . ?
N7 O7 1.206(14) . ?
N7 O5 1.276(13) . ?
N7 O6 1.283(13) . ?
N8 O9 1.160(18) . ?
N8 O10 1.197(17) . ?
N8 O8 1.206(18) . ?
N9 C41 1.293(17) . ?
N9 C42 1.44(2) . ?
N9 C43 1.479(16) . ?
N10 O13 1.237(14) . ?
N10 O14 1.249(15) . ?
N10 O12 1.254(14) . ?
N11 O16 1.238(13) . ?
N11 O15 1.261(13) . ?
N11 O17 1.266(15) . ?
N12 C44 1.290(16) . ?
N12 C45 1.437(16) . ?
N12 C46 1.446(14) . ?
N13 C47 1.335(14) . ?
N13 C48 1.439(16) . ?
N13 C49 1.469(18) . ?
O11 C41 1.264(13) . ?
O18 C44 1.241(12) . ?
O19 C47 1.258(13) . ?
C41 H22 0.9500 . ?
C42 H23 0.9800 . ?
C42 H24 0.9800 . ?
C42 H25 0.9800 . ?
C43 H26 0.9800 . ?
C43 H27 0.9800 . ?
C43 H28 0.9800 . ?
C44 H29 0.9500 . ?
C45 H30 0.9800 . ?
C45 H31 0.9800 . ?
C45 H32 0.9800 . ?
C46 H33 0.9800 . ?
C46 H34 0.9800 . ?
C46 H35 0.9800 . ?
C47 H36 0.9500 . ?
C48 H37 0.9800 . ?
C48 H38 0.9800 . ?
C48 H39 0.9800 . ?
C49 H40 0.9800 . ?
C49 H41 0.9800 . ?
C49 H42 0.9800 . ?
N14 C50 1.322(14) . ?
N14 C52 1.446(17) . ?
N14 C51 1.465(15) . ?
O20 C50 1.214(15) . ?
C50 H43 0.9500 . ?
C51 H44 0.9800 . ?
C51 H45 0.9800 . ?
C51 H46 0.9800 . ?
C52 H47 0.9800 . ?
C52 H48 0.9800 . ?
C52 H49 0.9800 . ?
N15 C53 1.361(13) . ?
N15 C55 1.437(17) . ?
N15 C54 1.454(16) . ?
O21 C53 1.253(13) . ?
C53 H50 0.9500 . ?
C54 H51 0.9800 . ?
C54 H52 0.9800 . ?
C54 H53 0.9800 . ?
C55 H54 0.9800 . ?
C55 H55 0.9800 . ?
C55 H56 0.9800 . ?

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
O11 Co1 N1 169.2(3) . . ?
O11 Co1 N3 91.9(4) . . ?
N1 Co1 N3 77.5(4) . . ?
O11 Co1 O8 89.1(5) . . ?
N1 Co1 O8 92.6(5) . . ?
N3 Co1 O8 87.0(4) . . ?
O11 Co1 O6 91.4(4) . . ?
N1 Co1 O6 96.3(4) . . ?
N3 Co1 O6 147.5(4) . . ?
O8 Co1 O6 125.4(4) . . ?
O11 Co1 O5 87.6(4) . . ?
N1 Co1 O5 90.0(4) . . ?
N3 Co1 O5 89.4(3) . . ?
O8 Co1 O5 175.0(4) . . ?
O6 Co1 O5 58.5(3) . . ?
O18 Co2 O19 96.6(3) . . ?
O18 Co2 O15 93.4(4) . . ?
O19 Co2 O15 93.2(3) . . ?
O18 Co2 N4 164.3(3) . . ?
O19 Co2 N4 99.1(3) . . ?
O15 Co2 N4 87.1(4) . . ?
O18 Co2 O12 83.2(4) . . ?
O19 Co2 O12 91.9(3) . . ?
O15 Co2 O12 174.2(3) . . ?
N4 Co2 O12 95.0(4) . . ?
O18 Co2 N6 88.1(3) . . ?
O19 Co2 N6 174.4(4) . . ?
O15 Co2 N6 89.8(3) . . ?
N4 Co2 N6 76.2(3) . . ?
O12 Co2 N6 85.4(3) . . ?
C15 N1 C14 106.7(9) . . ?
C15 N1 Co1 113.7(8) . . ?
C14 N1 Co1 139.4(6) . . ?
C15 N2 C1 108.4(8) . . ?
C15 N2 H57 125.8 . . ?
C1 N2 H57 125.8 . . ?
C16 N3 C17 119.7(9) . . ?
C16 N3 Co1 115.2(7) . . ?
C17 N3 Co1 125.1(8) . . ?
C35 N4 C34 105.2(9) . . ?
C35 N4 Co2 115.8(7) . . ?
C34 N4 Co2 139.0(6) . . ?
C35 N5 C21 106.3(8) . . ?
C35 N5 H58 126.8 . . ?
C21 N5 H58 126.8 . . ?
C37 N6 C36 118.4(8) . . ?
C37 N6 Co2 126.0(7) . . ?
C36 N6 Co2 115.6(7) . . ?
C2 C1 N2 135.3(9) . . ?
C2 C1 C14 121.1(9) . . ?
N2 C1 C14 103.6(10) . . ?
C1 C2 C11 116.5(9) . . ?
C1 C2 C3 121.4(8) . . ?
C11 C2 C3 122.1(9) . . ?
O1 C3 C4 122.9(9) . . ?
O1 C3 C2 118.7(10) . . ?
C4 C3 C2 118.4(8) . . ?
C5 C4 C9 120.4(11) . . ?
C5 C4 C3 118.9(9) . . ?
C9 C4 C3 120.7(9) . . ?
C6 C5 C4 119.6(9) . . ?
C6 C5 H2 120.2 . . ?
C4 C5 H2 120.2 . . ?
C5 C6 C7 120.2(11) . . ?
C5 C6 H3 119.9 . . ?
C7 C6 H3 119.9 . . ?
C6 C7 C8 121.0(12) . . ?
C6 C7 H4 119.5 . . ?
C8 C7 H4 119.5 . . ?
C9 C8 C7 119.5(10) . . ?
C9 C8 H5 120.2 . . ?
C7 C8 H5 120.2 . . ?
C8 C9 C4 119.2(10) . . ?
C8 C9 C10 120.4(9) . . ?
C4 C9 C10 120.4(10) . . ?
O2 C10 C11 121.1(10) . . ?
O2 C10 C9 119.0(10) . . ?
C11 C10 C9 119.8(8) . . ?
C12 C11 C2 122.5(10) . . ?
C12 C11 C10 118.9(8) . . ?
C2 C11 C10 118.5(9) . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 H6 119.6 . . ?
C11 C12 H6 119.6 . . ?
C12 C13 C14 117.3(9) . . ?
C12 C13 H7 121.4 . . ?
C14 C13 H7 121.4 . . ?
N1 C14 C13 128.3(9) . . ?
N1 C14 C1 109.9(8) . . ?
C13 C14 C1 121.8(10) . . ?
N1 C15 N2 111.4(10) . . ?
N1 C15 C16 120.2(10) . . ?
N2 C15 C16 128.5(9) . . ?
N3 C16 C20 120.7(11) . . ?
N3 C16 C15 113.4(9) . . ?
C20 C16 C15 125.9(11) . . ?
N3 C17 C18 122.0(11) . . ?
N3 C17 H8 119.0 . . ?
C18 C17 H8 119.0 . . ?
C19 C18 C17 117.0(10) . . ?
C19 C18 H9 121.5 . . ?
C17 C18 H9 121.5 . . ?
C18 C19 C20 120.6(10) . . ?
C18 C19 H10 119.7 . . ?
C20 C19 H10 119.7 . . ?
C19 C20 C16 119.9(11) . . ?
C19 C20 H11 120.0 . . ?
C16 C20 H11 120.0 . . ?
C22 C21 N5 132.8(8) . . ?
C22 C21 C34 121.7(9) . . ?
N5 C21 C34 105.5(9) . . ?
C21 C22 C31 116.4(9) . . ?
C21 C22 C23 123.5(8) . . ?
C31 C22 C23 120.1(10) . . ?
O3 C23 C22 119.0(10) . . ?
O3 C23 C24 121.1(10) . . ?
C22 C23 C24 119.9(9) . . ?
C29 C24 C25 119.8(11) . . ?
C29 C24 C23 119.7(10) . . ?
C25 C24 C23 120.5(9) . . ?
C26 C25 C24 120.3(10) . . ?
C26 C25 H12 119.9 . . ?
C24 C25 H12 119.9 . . ?
C27 C26 C25 119.4(11) . . ?
C27 C26 H13 120.3 . . ?
C25 C26 H13 120.3 . . ?
C26 C27 C28 122.1(12) . . ?
C26 C27 H14 119.0 . . ?
C28 C27 H14 119.0 . . ?
C27 C28 C29 118.4(10) . . ?
C27 C28 H15 120.8 . . ?
C29 C28 H15 120.8 . . ?
C24 C29 C28 120.0(11) . . ?
C24 C29 C30 121.5(11) . . ?
C28 C29 C30 118.5(10) . . ?
O4 C30 C31 120.7(11) . . ?
O4 C30 C29 120.9(11) . . ?
C31 C30 C29 118.4(8) . . ?
C32 C31 C22 121.4(11) . . ?
C32 C31 C30 118.2(9) . . ?
C22 C31 C30 120.3(10) . . ?
C31 C32 C33 121.6(9) . . ?
C31 C32 H16 119.2 . . ?
C33 C32 H16 119.2 . . ?
C32 C33 C34 118.1(10) . . ?
C32 C33 H17 120.9 . . ?
C34 C33 H17 120.9 . . ?
N4 C34 C33 129.3(10) . . ?
N4 C34 C21 109.9(8) . . ?
C33 C34 C21 120.8(11) . . ?
N4 C35 N5 113.0(10) . . ?
N4 C35 C36 120.0(10) . . ?
N5 C35 C36 126.9(9) . . ?
C40 C36 N6 121.9(11) . . ?
C40 C36 C35 125.7(11) . . ?
N6 C36 C35 112.3(8) . . ?
N6 C37 C38 122.8(10) . . ?
N6 C37 H18 118.6 . . ?
C38 C37 H18 118.6 . . ?
C39 C38 C37 118.2(11) . . ?
C39 C38 H19 120.9 . . ?
C37 C38 H19 120.9 . . ?
C40 C39 C38 119.1(10) . . ?
C40 C39 H20 120.4 . . ?
C38 C39 H20 120.4 . . ?
C36 C40 C39 119.6(12) . . ?
C36 C40 H21 120.2 . . ?
C39 C40 H21 120.2 . . ?
O7 N7 O5 122.7(11) . . ?
O7 N7 O6 123.3(11) . . ?
O5 N7 O6 114.0(10) . . ?
O9 N8 O10 129(2) . . ?
O9 N8 O8 111.0(17) . . ?
O10 N8 O8 119.8(19) . . ?
C41 N9 C42 123.1(13) . . ?
C41 N9 C43 120.4(13) . . ?
C42 N9 C43 116.5(15) . . ?
O13 N10 O14 121.4(11) . . ?
O13 N10 O12 118.2(12) . . ?
O14 N10 O12 120.4(10) . . ?
O16 N11 O15 121.5(12) . . ?
O16 N11 O17 119.6(10) . . ?
O15 N11 O17 118.9(9) . . ?
C44 N12 C45 120.6(11) . . ?
C44 N12 C46 121.2(11) . . ?
C45 N12 C46 118.2(12) . . ?
C47 N13 C48 120.4(12) . . ?
C47 N13 C49 121.3(10) . . ?
C48 N13 C49 117.5(11) . . ?
N7 O5 Co1 93.7(7) . . ?
N7 O6 Co1 93.8(6) . . ?
N8 O8 Co1 108.8(11) . . ?
C41 O11 Co1 125.6(8) . . ?
N10 O12 Co2 129.3(8) . . ?
N11 O15 Co2 129.9(8) . . ?
C44 O18 Co2 129.3(8) . . ?
C47 O19 Co2 122.6(7) . . ?
O11 C41 N9 122.4(12) . . ?
O11 C41 H22 118.8 . . ?
N9 C41 H22 118.8 . . ?
N9 C42 H23 109.5 . . ?
N9 C42 H24 109.5 . . ?
H23 C42 H24 109.5 . . ?
N9 C42 H25 109.5 . . ?
H23 C42 H25 109.5 . . ?
H24 C42 H25 109.5 . . ?
N9 C43 H26 109.5 . . ?
N9 C43 H27 109.5 . . ?
H26 C43 H27 109.5 . . ?
N9 C43 H28 109.5 . . ?
H26 C43 H28 109.5 . . ?
H27 C43 H28 109.5 . . ?
O18 C44 N12 125.0(11) . . ?
O18 C44 H29 117.5 . . ?
N12 C44 H29 117.5 . . ?
N12 C45 H30 109.5 . . ?
N12 C45 H31 109.5 . . ?
H30 C45 H31 109.5 . . ?
N12 C45 H32 109.5 . . ?
H30 C45 H32 109.5 . . ?
H31 C45 H32 109.5 . . ?
N12 C46 H33 109.5 . . ?
N12 C46 H34 109.5 . . ?
H33 C46 H34 109.5 . . ?
N12 C46 H35 109.5 . . ?
H33 C46 H35 109.5 . . ?
H34 C46 H35 109.5 . . ?
O19 C47 N13 124.3(11) . . ?
O19 C47 H36 117.8 . . ?
N13 C47 H36 117.8 . . ?
N13 C48 H37 109.5 . . ?
N13 C48 H38 109.5 . . ?
H37 C48 H38 109.5 . . ?
N13 C48 H39 109.5 . . ?
H37 C48 H39 109.5 . . ?
H38 C48 H39 109.5 . . ?
N13 C49 H40 109.5 . . ?
N13 C49 H41 109.5 . . ?
H40 C49 H41 109.5 . . ?
N13 C49 H42 109.5 . . ?
H40 C49 H42 109.5 . . ?
H41 C49 H42 109.5 . . ?
C50 N14 C52 122.4(12) . . ?
C50 N14 C51 120.8(12) . . ?
C52 N14 C51 116.8(10) . . ?
O20 C50 N14 126.1(12) . . ?
O20 C50 H43 117.0 . . ?
N14 C50 H43 117.0 . . ?
N14 C51 H44 109.5 . . ?
N14 C51 H45 109.5 . . ?
H44 C51 H45 109.5 . . ?
N14 C51 H46 109.5 . . ?
H44 C51 H46 109.5 . . ?
H45 C51 H46 109.5 . . ?
N14 C52 H47 109.5 . . ?
N14 C52 H48 109.5 . . ?
H47 C52 H48 109.5 . . ?
N14 C52 H49 109.5 . . ?
H47 C52 H49 109.5 . . ?
H48 C52 H49 109.5 . . ?
C53 N15 C55 120.5(11) . . ?
C53 N15 C54 121.8(10) . . ?
C55 N15 C54 117.6(10) . . ?
O21 C53 N15 124.9(11) . . ?
O21 C53 H50 117.6 . . ?
N15 C53 H50 117.6 . . ?
N15 C54 H51 109.5 . . ?
N15 C54 H52 109.5 . . ?
H51 C54 H52 109.5 . . ?
N15 C54 H53 109.5 . . ?
H51 C54 H53 109.5 . . ?
H52 C54 H53 109.5 . . ?
N15 C55 H54 109.5 . . ?
N15 C55 H55 109.5 . . ?
H54 C55 H55 109.5 . . ?
N15 C55 H56 109.5 . . ?
H54 C55 H56 109.5 . . ?
H55 C55 H56 109.5 . . ?

_refine_diff_density_max         2.074
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.162

_shelxl_version_number           2013-4

