# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_exp_9320
_database_code_depnum_ccdc_archive 'CCDC 1886020'
loop_
_audit_author_name
_audit_author_address
'Yan-Qin Wang'
;Inner Mongolia University
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H62 Co3 N28 O4'
_chemical_formula_weight         1752.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   19.5322(6)
_cell_length_b                   6.80496(14)
_cell_length_c                   32.4249(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.039(4)
_cell_angle_gamma                90.00
_cell_volume                     4142.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6413
_cell_measurement_theta_min      4.7210
_cell_measurement_theta_max      71.1460

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1798
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.5972
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         29553
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29553
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         67.24
_reflns_number_total             7422
_reflns_number_gt                5653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0597P)²+3.8496P] 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         7422
_refine_ls_number_parameters     593
_refine_ls_number_restraints     1830
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.0000 0.5000 0.02095(17) Uani 1 2 d SU . .
Co2 Co 0.03023(3) 1.45403(7) 0.548073(16) 0.02162(14) Uani 1 1 d U . .
N1 N 0.10375(13) 1.1175(4) 0.51956(9) 0.0270(6) Uani 1 1 d U . .
N2 N 0.11682(13) 1.2979(4) 0.53635(9) 0.0271(6) Uani 1 1 d U . .
N3 N 0.18665(14) 1.3302(4) 0.54796(9) 0.0338(7) Uani 1 1 d U . .
N4 N 0.16494(15) 1.0304(4) 0.52012(10) 0.0336(7) Uani 1 1 d U . .
N5 N 0.79802(19) 1.4114(6) 0.54652(13) 0.0608(10) Uani 1 1 d U . .
N6 N 0.66104(17) 0.9253(5) 0.60797(13) 0.0551(9) Uani 1 1 d U . .
N7 N 0.7018(3) 0.3304(8) 0.70372(19) 0.1088(18) Uani 1 1 d U . .
N8 N 0.01065(15) 1.2106(4) 0.58541(9) 0.0292(6) Uani 1 1 d U . .
N9 N -0.00637(16) 1.2123(4) 0.62244(9) 0.0328(7) Uani 1 1 d U . .
N10 N -0.03806(15) 0.9289(4) 0.58944(9) 0.0315(6) Uani 1 1 d U . .
N11 N -0.00845(14) 1.0410(4) 0.56538(9) 0.0263(6) Uani 1 1 d U . .
N12 N -0.09806(14) 0.1069(4) 0.89817(9) 0.0278(6) Uani 1 1 d U . .
N13 N -0.23608(17) 0.6699(5) 0.81502(11) 0.0461(8) Uani 1 1 d U . .
N14 N -0.4340(3) 1.1250(10) 0.8197(2) 0.1166(18) Uani 1 1 d U . .
O1 O 0.03365(10) 1.6962(3) 0.50675(7) 0.0230(5) Uani 1 1 d U . .
H1C H 0.0093 1.7906 0.5125 0.035 Uiso 1 1 d R . .
O2 O -0.06236(12) 1.5638(3) 0.56007(8) 0.0345(6) Uani 1 1 d U . .
H2A H -0.0720 1.6755 0.5481 0.052 Uiso 1 1 d R . .
H2B H -0.0966 1.4852 0.5498 0.052 Uiso 1 1 d R . .
C1 C 0.21435(17) 1.1634(5) 0.53766(11) 0.0322(8) Uani 1 1 d U . .
C2 C 0.29151(18) 1.1268(6) 0.54726(13) 0.0411(9) Uani 1 1 d U . .
C3 C 0.3398(2) 1.2788(6) 0.55819(16) 0.0576(11) Uani 1 1 d U . .
H3 H 0.3235 1.4069 0.5587 0.069 Uiso 1 1 calc R . .
C4 C 0.4125(2) 1.2427(7) 0.56840(16) 0.0624(12) Uani 1 1 d U . .
H4 H 0.4443 1.3473 0.5750 0.075 Uiso 1 1 calc R . .
C5 C 0.4382(2) 1.0532(7) 0.56883(16) 0.0552(11) Uani 1 1 d U . .
C6 C 0.3893(2) 0.9020(7) 0.55727(17) 0.0642(12) Uani 1 1 d U . .
H6 H 0.4055 0.7737 0.5570 0.077 Uiso 1 1 calc R . .
C7 C 0.3168(2) 0.9377(6) 0.54615(16) 0.0556(11) Uani 1 1 d U . .
H7 H 0.2849 0.8340 0.5379 0.067 Uiso 1 1 calc R . .
C8 C 0.5159(2) 1.0105(7) 0.58257(17) 0.0594(11) Uani 1 1 d U . .
C9 C 0.5641(2) 1.1231(7) 0.56825(16) 0.0594(12) Uani 1 1 d U . .
H9 H 0.5483 1.2281 0.5497 0.071 Uiso 1 1 calc R . .
C10 C 0.6365(2) 1.0769(7) 0.58206(15) 0.0531(11) Uani 1 1 d U . .
C11 C 0.6146(2) 0.8195(7) 0.62238(16) 0.0614(12) Uani 1 1 d U . .
C12 C 0.5420(2) 0.8597(7) 0.61047(17) 0.0646(12) Uani 1 1 d U . .
H12 H 0.5113 0.7845 0.6214 0.078 Uiso 1 1 calc R . .
C13 C 0.6909(2) 1.1934(6) 0.56821(14) 0.0504(10) Uani 1 1 d U . .
C14 C 0.6791(2) 1.3822(7) 0.55225(17) 0.0639(12) Uani 1 1 d U . .
H14 H 0.6347 1.4405 0.5483 0.077 Uiso 1 1 calc R . .
C15 C 0.7333(3) 1.4840(7) 0.54215(17) 0.0678(13) Uani 1 1 d U . .
H15 H 0.7240 1.6112 0.5316 0.081 Uiso 1 1 calc R . .
C16 C 0.8085(2) 1.2286(7) 0.56039(15) 0.0608(12) Uani 1 1 d U . .
H16 H 0.8526 1.1715 0.5625 0.073 Uiso 1 1 calc R . .
C17 C 0.7574(2) 1.1165(7) 0.57200(16) 0.0585(12) Uani 1 1 d U . .
H17 H 0.7681 0.9895 0.5823 0.070 Uiso 1 1 calc R . .
C18 C 0.6452(2) 0.6553(8) 0.65147(17) 0.0676(13) Uani 1 1 d U . .
C19 C 0.7088(2) 0.5716(8) 0.65247(18) 0.0729(14) Uani 1 1 d U . .
H19 H 0.7362 0.6227 0.6357 0.087 Uiso 1 1 calc R . .
C20 C 0.7327(3) 0.4121(9) 0.6782(2) 0.0902(17) Uani 1 1 d U . .
H20 H 0.7757 0.3577 0.6769 0.108 Uiso 1 1 calc R . .
C21 C 0.6415(4) 0.4171(12) 0.7048(3) 0.132(2) Uani 1 1 d U . .
H21 H 0.6178 0.3681 0.7238 0.158 Uiso 1 1 calc R . .
C22 C 0.6115(3) 0.5752(10) 0.6795(2) 0.114(2) Uani 1 1 d U . .
H22 H 0.5684 0.6274 0.6814 0.136 Uiso 1 1 calc R . .
C23 C -0.03607(18) 1.0361(5) 0.62412(11) 0.0303(7) Uani 1 1 d U . .
C24 C -0.0666(2) 0.9739(5) 0.65892(11) 0.0341(8) Uani 1 1 d U . .
C25 C -0.0861(2) 1.1120(6) 0.68473(12) 0.0455(9) Uani 1 1 d U . .
H25 H -0.0770 1.2443 0.6814 0.055 Uiso 1 1 calc R . .
C26 C -0.1190(2) 1.0561(6) 0.71544(13) 0.0470(10) Uani 1 1 d U . .
H26 H -0.1331 1.1518 0.7319 0.056 Uiso 1 1 calc R . .
C27 C -0.1313(2) 0.8603(6) 0.72224(12) 0.0392(9) Uani 1 1 d U . .
C28 C -0.1093(2) 0.7229(6) 0.69699(14) 0.0511(10) Uani 1 1 d U . .
H28 H -0.1157 0.5900 0.7015 0.061 Uiso 1 1 calc R . .
C29 C -0.0783(2) 0.7775(6) 0.66531(13) 0.0459(10) Uani 1 1 d U . .
H29 H -0.0653 0.6824 0.6483 0.055 Uiso 1 1 calc R . .
C30 C -0.1675(2) 0.7971(6) 0.75487(12) 0.0401(9) Uani 1 1 d U . .
C31 C -0.2262(2) 0.8969(6) 0.76041(13) 0.0486(10) Uani 1 1 d U . .
H31 H -0.2438 1.0071 0.7439 0.058 Uiso 1 1 calc R . .
C32 C -0.2582(2) 0.8296(7) 0.79098(14) 0.0524(10) Uani 1 1 d U A .
C33 C -0.17915(19) 0.5738(5) 0.80976(12) 0.0372(8) Uani 1 1 d U . .
C34 C -0.1438(2) 0.6334(6) 0.78030(12) 0.0401(9) Uani 1 1 d U . .
H34 H -0.1044 0.5638 0.7776 0.048 Uiso 1 1 calc R . .
C35 C -0.3203(3) 0.9323(8) 0.79984(17) 0.0669(12) Uani 1 1 d U . .
C36 C -0.3281(5) 1.1335(14) 0.7987(3) 0.082(2) Uani 0.628(5) 1 d PU A 1
H36 H -0.2953 1.2112 0.7902 0.098 Uiso 0.628(5) 1 calc PR A 1
C37 C -0.3839(5) 1.2216(16) 0.8100(3) 0.096(2) Uani 0.628(5) 1 d PU A 1
H37 H -0.3854 1.3581 0.8107 0.116 Uiso 0.628(5) 1 calc PR A 1
C38 C -0.4261(5) 0.9230(15) 0.8231(3) 0.090(2) Uani 0.628(5) 1 d PU A 1
H38 H -0.4601 0.8491 0.8313 0.108 Uiso 0.628(5) 1 calc PR A 1
C39 C -0.3695(4) 0.8294(14) 0.8147(3) 0.078(2) Uani 0.628(5) 1 d PU A 1
H39 H -0.3641 0.6945 0.8190 0.094 Uiso 0.628(5) 1 calc PR A 1
C36' C -0.3782(8) 0.992(2) 0.7635(6) 0.083(3) Uani 0.372(5) 1 d PU A 2
H36' H -0.3769 0.9715 0.7354 0.100 Uiso 0.372(5) 1 calc PR A 2
C37' C -0.4373(9) 1.086(3) 0.7732(6) 0.098(3) Uani 0.372(5) 1 d PU A 2
H37' H -0.4772 1.1215 0.7513 0.118 Uiso 0.372(5) 1 calc PR A 2
C38' C -0.3792(9) 1.081(3) 0.8469(6) 0.095(3) Uani 0.372(5) 1 d PU A 2
H38' H -0.3745 1.1211 0.8749 0.115 Uiso 0.372(5) 1 calc PR A 2
C39' C -0.3231(9) 0.974(2) 0.8392(6) 0.088(3) Uani 0.372(5) 1 d PU A 2
H39' H -0.2866 0.9307 0.8624 0.106 Uiso 0.372(5) 1 calc PR A 2
C40 C -0.15438(18) 0.4033(5) 0.83858(11) 0.0331(8) Uani 1 1 d U . .
C41 C -0.17511(19) 0.3828(5) 0.87579(12) 0.0381(8) Uani 1 1 d U . .
H41 H -0.2084 0.4685 0.8816 0.046 Uiso 1 1 calc R . .
C42 C -0.14625(19) 0.2348(5) 0.90427(11) 0.0364(8) Uani 1 1 d U . .
H42 H -0.1611 0.2233 0.9291 0.044 Uiso 1 1 calc R . .
C43 C -0.0820(2) 0.1172(5) 0.86082(11) 0.0355(8) Uani 1 1 d U . .
H43 H -0.0515 0.0234 0.8548 0.043 Uiso 1 1 calc R . .
C44 C -0.10884(19) 0.2617(5) 0.83063(11) 0.0377(8) Uani 1 1 d U . .
H44 H -0.0962 0.2635 0.8050 0.045 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 2.106(3) 3_576 ?
Co1 N1 2.106(3) . ?
Co1 O1 2.162(2) 3_586 ?
Co1 O1 2.162(2) 1_545 ?
Co1 N11 2.189(3) . ?
Co1 N11 2.189(3) 3_576 ?
Co2 O2 2.090(2) . ?
Co2 N2 2.119(3) . ?
Co2 O1 2.130(2) 3_586 ?
Co2 O1 2.137(2) . ?
Co2 N12 2.144(3) 2_566 ?
Co2 N8 2.147(3) . ?
N1 N4 1.329(4) . ?
N1 N2 1.339(4) . ?
N2 N3 1.329(4) . ?
N3 C1 1.339(4) . ?
N4 C1 1.330(4) . ?
N5 C16 1.319(6) . ?
N5 C15 1.328(6) . ?
N6 C10 1.333(5) . ?
N6 C11 1.339(5) . ?
N7 C20 1.279(7) . ?
N7 C21 1.327(8) . ?
N8 N11 1.327(4) . ?
N8 N9 1.332(4) . ?
N9 C23 1.340(4) . ?
N10 C23 1.332(4) . ?
N10 N11 1.332(4) . ?
N12 C43 1.334(4) . ?
N12 C42 1.336(4) . ?
N12 Co2 2.144(3) 2_536 ?
N13 C32 1.337(5) . ?
N13 C33 1.341(4) . ?
N14 C38' 1.223(18) . ?
N14 C37 1.287(11) . ?
N14 C38 1.384(11) . ?
N14 C37' 1.516(19) . ?
O1 Co2 2.130(2) 3_586 ?
O1 Co1 2.162(2) 1_565 ?
C1 C2 1.474(5) . ?
C2 C3 1.379(5) . ?
C2 C7 1.382(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.382(6) . ?
C5 C6 1.383(6) . ?
C5 C8 1.488(5) . ?
C6 C7 1.383(5) . ?
C8 C12 1.370(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.396(5) . ?
C10 C13 1.491(5) . ?
C11 C12 1.391(5) . ?
C11 C18 1.478(6) . ?
C13 C17 1.375(5) . ?
C13 C14 1.380(6) . ?
C14 C15 1.378(6) . ?
C16 C17 1.389(6) . ?
C18 C19 1.360(6) . ?
C18 C22 1.374(7) . ?
C19 C20 1.369(7) . ?
C21 C22 1.381(8) . ?
C23 C24 1.477(5) . ?
C24 C25 1.380(5) . ?
C24 C29 1.381(5) . ?
C25 C26 1.380(5) . ?
C26 C27 1.382(5) . ?
C27 C28 1.386(5) . ?
C27 C30 1.489(5) . ?
C28 C29 1.381(5) . ?
C30 C31 1.386(5) . ?
C30 C34 1.387(5) . ?
C31 C32 1.388(5) . ?
C32 C35 1.495(6) . ?
C33 C34 1.384(5) . ?
C33 C40 1.484(5) . ?
C35 C39' 1.323(17) . ?
C35 C36 1.377(10) . ?
C35 C39 1.379(9) . ?
C35 C36' 1.449(16) . ?
C36 C37 1.380(11) . ?
C38 C39 1.367(11) . ?
C36' C37' 1.426(19) . ?
C38' C39' 1.392(19) . ?
C40 C41 1.382(5) . ?
C40 C44 1.383(5) . ?
C41 C42 1.378(5) . ?
C43 C44 1.384(5) . ?

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 N1 180.00(7) 3_576 . ?
N1 Co1 O1 95.28(9) 3_576 3_586 ?
N1 Co1 O1 84.72(9) . 3_586 ?
N1 Co1 O1 84.72(9) 3_576 1_545 ?
N1 Co1 O1 95.28(9) . 1_545 ?
O1 Co1 O1 180.00(11) 3_586 1_545 ?
N1 Co1 N11 90.93(10) 3_576 . ?
N1 Co1 N11 89.07(10) . . ?
O1 Co1 N11 82.76(9) 3_586 . ?
O1 Co1 N11 97.24(9) 1_545 . ?
N1 Co1 N11 89.07(10) 3_576 3_576 ?
N1 Co1 N11 90.93(10) . 3_576 ?
O1 Co1 N11 97.24(9) 3_586 3_576 ?
O1 Co1 N11 82.76(9) 1_545 3_576 ?
N11 Co1 N11 180.000(1) . 3_576 ?
O2 Co2 N2 170.84(10) . . ?
O2 Co2 O1 89.40(9) . 3_586 ?
N2 Co2 O1 85.54(9) . 3_586 ?
O2 Co2 O1 91.12(9) . . ?
N2 Co2 O1 96.28(9) . . ?
O1 Co2 O1 87.68(8) 3_586 . ?
O2 Co2 N12 92.72(10) . 2_566 ?
N2 Co2 N12 92.54(10) . 2_566 ?
O1 Co2 N12 177.49(9) 3_586 2_566 ?
O1 Co2 N12 90.93(9) . 2_566 ?
O2 Co2 N8 82.70(10) . . ?
N2 Co2 N8 89.41(11) . . ?
O1 Co2 N8 86.89(9) 3_586 . ?
O1 Co2 N8 171.81(10) . . ?
N12 Co2 N8 94.71(10) 2_566 . ?
N4 N1 N2 109.5(2) . . ?
N4 N1 Co1 128.4(2) . . ?
N2 N1 Co1 122.00(19) . . ?
N3 N2 N1 109.4(2) . . ?
N3 N2 Co2 132.4(2) . . ?
N1 N2 Co2 117.44(19) . . ?
N2 N3 C1 104.1(3) . . ?
N1 N4 C1 104.3(3) . . ?
C16 N5 C15 116.2(4) . . ?
C10 N6 C11 118.4(3) . . ?
C20 N7 C21 113.9(5) . . ?
N11 N8 N9 110.0(3) . . ?
N11 N8 Co2 117.7(2) . . ?
N9 N8 Co2 129.0(2) . . ?
N8 N9 C23 104.3(3) . . ?
C23 N10 N11 105.3(3) . . ?
N8 N11 N10 108.7(3) . . ?
N8 N11 Co1 119.92(19) . . ?
N10 N11 Co1 130.9(2) . . ?
C43 N12 C42 116.9(3) . . ?
C43 N12 Co2 121.1(2) . 2_536 ?
C42 N12 Co2 119.9(2) . 2_536 ?
C32 N13 C33 117.9(3) . . ?
C38' N14 C37 74.2(10) . . ?
C38' N14 C38 68.9(10) . . ?
C37 N14 C38 116.8(7) . . ?
C38' N14 C37' 117.4(11) . . ?
C37 N14 C37' 71.0(8) . . ?
C38 N14 C37' 82.9(8) . . ?
Co2 O1 Co2 92.32(8) 3_586 . ?
Co2 O1 Co1 106.44(9) 3_586 1_565 ?
Co2 O1 Co1 137.71(10) . 1_565 ?
N4 C1 N3 112.8(3) . . ?
N4 C1 C2 123.7(3) . . ?
N3 C1 C2 123.4(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 120.2(3) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 C8 121.5(4) . . ?
C6 C5 C8 120.4(4) . . ?
C7 C6 C5 121.4(4) . . ?
C2 C7 C6 120.3(4) . . ?
C12 C8 C9 118.1(4) . . ?
C12 C8 C5 120.5(4) . . ?
C9 C8 C5 121.4(4) . . ?
C8 C9 C10 119.2(4) . . ?
N6 C10 C9 122.2(4) . . ?
N6 C10 C13 116.0(3) . . ?
C9 C10 C13 121.8(4) . . ?
N6 C11 C12 122.3(4) . . ?
N6 C11 C18 115.9(4) . . ?
C12 C11 C18 121.8(4) . . ?
C8 C12 C11 119.7(4) . . ?
C17 C13 C14 116.3(4) . . ?
C17 C13 C10 120.3(4) . . ?
C14 C13 C10 123.3(4) . . ?
C15 C14 C13 119.9(4) . . ?
N5 C15 C14 124.0(5) . . ?
N5 C16 C17 123.7(4) . . ?
C13 C17 C16 120.0(4) . . ?
C19 C18 C22 114.9(5) . . ?
C19 C18 C11 122.5(4) . . ?
C22 C18 C11 122.6(5) . . ?
C18 C19 C20 120.1(5) . . ?
N7 C20 C19 126.7(6) . . ?
N7 C21 C22 124.4(6) . . ?
C18 C22 C21 119.9(6) . . ?
N10 C23 N9 111.6(3) . . ?
N10 C23 C24 124.4(3) . . ?
N9 C23 C24 124.0(3) . . ?
C25 C24 C29 118.9(3) . . ?
C25 C24 C23 120.4(3) . . ?
C29 C24 C23 120.7(3) . . ?
C26 C25 C24 120.8(4) . . ?
C25 C26 C27 121.1(4) . . ?
C26 C27 C28 117.4(3) . . ?
C26 C27 C30 121.9(3) . . ?
C28 C27 C30 120.7(3) . . ?
C29 C28 C27 121.9(4) . . ?
C28 C29 C24 119.8(4) . . ?
C31 C30 C34 117.9(3) . . ?
C31 C30 C27 121.5(3) . . ?
C34 C30 C27 120.6(3) . . ?
C30 C31 C32 118.9(4) . . ?
N13 C32 C31 123.2(4) . . ?
N13 C32 C35 114.6(4) . . ?
C31 C32 C35 122.2(4) . . ?
N13 C33 C34 122.2(3) . . ?
N13 C33 C40 116.0(3) . . ?
C34 C33 C40 121.7(3) . . ?
C33 C34 C30 119.9(3) . . ?
C39' C35 C36 77.2(9) . . ?
C39' C35 C39 63.5(8) . . ?
C36 C35 C39 115.5(6) . . ?
C39' C35 C36' 119.5(10) . . ?
C36 C35 C36' 69.0(7) . . ?
C39 C35 C36' 88.0(8) . . ?
C39' C35 C32 122.5(8) . . ?
C36 C35 C32 123.4(5) . . ?
C39 C35 C32 120.6(5) . . ?
C36' C35 C32 117.9(7) . . ?
C35 C36 C37 121.0(9) . . ?
N14 C37 C36 123.5(10) . . ?
C39 C38 N14 121.8(8) . . ?
C38 C39 C35 120.8(8) . . ?
C37' C36' C35 116.3(15) . . ?
C36' C37' N14 118.9(14) . . ?
N14 C38' C39' 125.2(18) . . ?
C35 C39' C38' 121.9(15) . . ?
C41 C40 C44 116.8(3) . . ?
C41 C40 C33 120.4(3) . . ?
C44 C40 C33 122.8(3) . . ?
C42 C41 C40 119.7(3) . . ?
N12 C42 C41 123.5(3) . . ?
N12 C43 C44 122.8(3) . . ?
C40 C44 C43 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.063
