# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_pg-ae-2-14
_database_code_depnum_ccdc_archive 'CCDC 960053'
_audit_update_record             
;
2013-09-10 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H60 Co2 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C68 H66 Co2 N6 O4'
_chemical_formula_weight         1149.13

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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   17.899(5)
_cell_length_b                   13.249(5)
_cell_length_c                   24.649(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.850(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5845(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43261
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10266
_reflns_number_gt                10011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0489P)²+10.0523P] 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         10266
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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
C1 C 0.78089(15) -0.1361(2) 0.52278(11) 0.0185(6) Uani 1 1 d . . .
C2 C 0.78089(15) -0.0562(2) 0.56133(10) 0.0175(5) Uani 1 1 d . . .
C3 C 0.83363(15) -0.0612(2) 0.60523(11) 0.0187(6) Uani 1 1 d . . .
C4 C 0.88450(17) -0.1432(2) 0.60853(12) 0.0243(6) Uani 1 1 d . . .
H4 H 0.9191 -0.1466 0.6381 0.029 Uiso 1 1 calc R . .
C5 C 0.88467(18) -0.2172(2) 0.57016(12) 0.0290(7) Uani 1 1 d . . .
H5 H 0.9200 -0.2707 0.5722 0.035 Uiso 1 1 calc R . .
C6 C 0.83199(17) -0.2132(2) 0.52767(11) 0.0255(6) Uani 1 1 d . . .
H6 H 0.8315 -0.2655 0.5013 0.031 Uiso 1 1 calc R . .
C7 C 0.83589(15) 0.0086(2) 0.64943(11) 0.0194(6) Uani 1 1 d . . .
H7 H 0.8691 -0.0077 0.6786 0.023 Uiso 1 1 calc R . .
C8 C 0.80687(16) 0.1415(2) 0.70654(11) 0.0200(6) Uani 1 1 d . . .
C9 C 0.84548(16) 0.2326(2) 0.70953(12) 0.0240(6) Uani 1 1 d . . .
C10 C 0.8777(2) 0.2804(3) 0.65953(13) 0.0352(8) Uani 1 1 d . . .
H10A H 0.9025 0.3439 0.6695 0.053 Uiso 1 1 calc R . .
H10B H 0.8375 0.2940 0.6331 0.053 Uiso 1 1 calc R . .
H10C H 0.9142 0.2344 0.6435 0.053 Uiso 1 1 calc R . .
C11 C 0.85409(17) 0.2781(2) 0.76014(13) 0.0280(7) Uani 1 1 d . . .
H11 H 0.8810 0.3397 0.7629 0.034 Uiso 1 1 calc R . .
C12 C 0.82450(17) 0.2362(2) 0.80680(13) 0.0297(7) Uani 1 1 d . . .
C13 C 0.8355(2) 0.2862(3) 0.86128(14) 0.0448(9) Uani 1 1 d . . .
H13A H 0.8643 0.3485 0.8569 0.067 Uiso 1 1 calc R . .
H13B H 0.8626 0.2404 0.8858 0.067 Uiso 1 1 calc R . .
H13C H 0.7867 0.3022 0.8766 0.067 Uiso 1 1 calc R . .
C14 C 0.78534(17) 0.1462(2) 0.80207(12) 0.0278(7) Uani 1 1 d . . .
H14 H 0.7643 0.1173 0.8336 0.033 Uiso 1 1 calc R . .
C15 C 0.77590(16) 0.0970(2) 0.75251(12) 0.0236(6) Uani 1 1 d . . .
C16 C 0.73295(17) -0.0010(2) 0.74964(13) 0.0284(7) Uani 1 1 d . . .
H16A H 0.7318 -0.0255 0.7121 0.043 Uiso 1 1 calc R . .
H16B H 0.6818 0.0102 0.7619 0.043 Uiso 1 1 calc R . .
H16C H 0.7574 -0.0512 0.7730 0.043 Uiso 1 1 calc R . .
C17 C 0.72268(16) -0.1392(2) 0.47906(11) 0.0181(6) Uani 1 1 d . . .
C18 C 0.66910(17) -0.2136(2) 0.47952(11) 0.0233(6) Uani 1 1 d . . .
H18 H 0.6686 -0.2600 0.5089 0.028 Uiso 1 1 calc R . .
C19 C 0.61521(17) -0.2231(2) 0.43805(12) 0.0263(6) Uani 1 1 d . . .
H19 H 0.5784 -0.2746 0.4395 0.032 Uiso 1 1 calc R . .
C20 C 0.61647(16) -0.1571(2) 0.39548(11) 0.0218(6) Uani 1 1 d . . .
H20 H 0.5807 -0.1641 0.3668 0.026 Uiso 1 1 calc R . .
C21 C 0.67004(15) -0.0785(2) 0.39319(10) 0.0182(6) Uani 1 1 d . . .
C22 C 0.72445(15) -0.06774(19) 0.43566(10) 0.0167(5) Uani 1 1 d . . .
C23 C 0.66778(15) -0.0169(2) 0.34547(11) 0.0182(6) Uani 1 1 d . . .
H23 H 0.6334 -0.0370 0.3178 0.022 Uiso 1 1 calc R . .
C24 C 0.69705(15) 0.1051(2) 0.28142(11) 0.0191(6) Uani 1 1 d . . .
C25 C 0.72685(16) 0.0532(2) 0.23727(11) 0.0226(6) Uani 1 1 d . . .
C26 C 0.76986(17) -0.0439(2) 0.24399(12) 0.0279(7) Uani 1 1 d . . .
H26A H 0.7715 -0.0629 0.2824 0.042 Uiso 1 1 calc R . .
H26B H 0.8209 -0.0345 0.2310 0.042 Uiso 1 1 calc R . .
H26C H 0.7452 -0.0974 0.2229 0.042 Uiso 1 1 calc R . .
C27 C 0.71691(17) 0.0953(2) 0.18574(12) 0.0269(7) Uani 1 1 d . . .
H27 H 0.7372 0.0614 0.1554 0.032 Uiso 1 1 calc R . .
C28 C 0.67858(17) 0.1848(2) 0.17741(12) 0.0279(7) Uani 1 1 d . . .
C29 C 0.6681(2) 0.2264(3) 0.12103(14) 0.0425(9) Uani 1 1 d . . .
H29A H 0.6398 0.2897 0.1227 0.064 Uiso 1 1 calc R . .
H29B H 0.6406 0.1775 0.0986 0.064 Uiso 1 1 calc R . .
H29C H 0.7171 0.2393 0.1051 0.064 Uiso 1 1 calc R . .
C30 C 0.64952(16) 0.2334(2) 0.22250(12) 0.0264(7) Uani 1 1 d . . .
H30 H 0.6226 0.2945 0.2173 0.032 Uiso 1 1 calc R . .
C31 C 0.65837(15) 0.1957(2) 0.27488(12) 0.0213(6) Uani 1 1 d . . .
C32 C 0.62553(18) 0.2494(2) 0.32278(13) 0.0297(7) Uani 1 1 d . . .
H32A H 0.6375 0.2119 0.3561 0.045 Uiso 1 1 calc R . .
H32B H 0.5712 0.2537 0.3181 0.045 Uiso 1 1 calc R . .
H32C H 0.6466 0.3175 0.3254 0.045 Uiso 1 1 calc R . .
C33 C 0.72176(18) 0.4007(2) 0.49957(12) 0.0252(6) Uani 1 1 d . . .
C34 C 0.67542(19) 0.4821(2) 0.48866(14) 0.0337(7) Uani 1 1 d . . .
H34 H 0.6902 0.5301 0.4623 0.040 Uiso 1 1 calc R . .
C35 C 0.6075(2) 0.4960(2) 0.51503(14) 0.0374(8) Uani 1 1 d . . .
H35 H 0.5769 0.5528 0.5070 0.045 Uiso 1 1 calc R . .
C36 C 0.58637(18) 0.4266(2) 0.55247(13) 0.0310(7) Uani 1 1 d . . .
H36 H 0.5402 0.4355 0.5704 0.037 Uiso 1 1 calc R . .
C37 C 0.63105(17) 0.3414(2) 0.56554(12) 0.0240(6) Uani 1 1 d . . .
C38 C 0.70114(16) 0.3281(2) 0.53948(11) 0.0222(6) Uani 1 1 d . . .
C39 C 0.60209(16) 0.2744(2) 0.60575(12) 0.0244(6) Uani 1 1 d . . .
H39 H 0.5564 0.2941 0.6218 0.029 Uiso 1 1 calc R . .
C40 C 0.59175(15) 0.1391(2) 0.66585(12) 0.0211(6) Uani 1 1 d . . .
C41 C 0.59321(15) 0.1801(2) 0.71830(12) 0.0236(6) Uani 1 1 d . . .
C42 C 0.63316(17) 0.2773(2) 0.73148(13) 0.0272(7) Uani 1 1 d . . .
H42A H 0.6551 0.3048 0.6984 0.041 Uiso 1 1 calc R . .
H42B H 0.6728 0.2644 0.7584 0.041 Uiso 1 1 calc R . .
H42C H 0.5976 0.3260 0.7462 0.041 Uiso 1 1 calc R . .
C43 C 0.55734(16) 0.1268(2) 0.75918(13) 0.0267(7) Uani 1 1 d . . .
H43 H 0.5579 0.1536 0.7949 0.032 Uiso 1 1 calc R . .
C44 C 0.52083(16) 0.0360(2) 0.74933(13) 0.0280(7) Uani 1 1 d . . .
C45 C 0.48113(19) -0.0193(3) 0.79401(15) 0.0385(8) Uani 1 1 d . . .
H45A H 0.4587 -0.0812 0.7794 0.058 Uiso 1 1 calc R . .
H45B H 0.4419 0.0240 0.8087 0.058 Uiso 1 1 calc R . .
H45C H 0.5170 -0.0365 0.8230 0.058 Uiso 1 1 calc R . .
C46 C 0.52076(16) -0.0022(2) 0.69673(13) 0.0280(7) Uani 1 1 d . . .
H46 H 0.4960 -0.0644 0.6895 0.034 Uiso 1 1 calc R . .
C47 C 0.55575(16) 0.0476(2) 0.65432(12) 0.0246(6) Uani 1 1 d . . .
C48 C 0.55136(18) 0.0057(2) 0.59753(13) 0.0309(7) Uani 1 1 d . . .
H48A H 0.5789 0.0499 0.5730 0.046 Uiso 1 1 calc R . .
H48B H 0.4989 0.0020 0.5856 0.046 Uiso 1 1 calc R . .
H48C H 0.5734 -0.0620 0.5970 0.046 Uiso 1 1 calc R . .
C49 C 0.79492(17) 0.3950(2) 0.47194(12) 0.0250(6) Uani 1 1 d . . .
C50 C 0.81284(16) 0.3143(2) 0.43611(11) 0.0216(6) Uani 1 1 d . . .
C51 C 0.88391(16) 0.3173(2) 0.41025(12) 0.0234(6) Uani 1 1 d . . .
C52 C 0.93287(18) 0.3993(2) 0.42015(13) 0.0294(7) Uani 1 1 d . . .
H52 H 0.9798 0.4006 0.4027 0.035 Uiso 1 1 calc R . .
C53 C 0.91455(19) 0.4767(2) 0.45410(14) 0.0337(7) Uani 1 1 d . . .
H53 H 0.9479 0.5315 0.4602 0.040 Uiso 1 1 calc R . .
C54 C 0.84551(19) 0.4730(2) 0.47958(13) 0.0318(7) Uani 1 1 d . . .
H54 H 0.8326 0.5265 0.5033 0.038 Uiso 1 1 calc R . .
C55 C 0.90903(16) 0.2437(2) 0.37225(12) 0.0227(6) Uani 1 1 d . . .
H55 H 0.9550 0.2586 0.3552 0.027 Uiso 1 1 calc R . .
C56 C 0.91347(15) 0.1053(2) 0.31439(12) 0.0217(6) Uani 1 1 d . . .
C57 C 0.94997(16) 0.0143(2) 0.32518(13) 0.0254(6) Uani 1 1 d . . .
C58 C 0.95416(18) -0.0283(2) 0.38177(13) 0.0332(7) Uani 1 1 d . . .
H58A H 0.9817 -0.0923 0.3814 0.050 Uiso 1 1 calc R . .
H58B H 0.9035 -0.0401 0.3950 0.050 Uiso 1 1 calc R . .
H58C H 0.9800 0.0196 0.4058 0.050 Uiso 1 1 calc R . .
C59 C 0.98429(16) -0.0352(2) 0.28210(13) 0.0287(7) Uani 1 1 d . . .
H59 H 1.0096 -0.0970 0.2890 0.034 Uiso 1 1 calc R . .
C60 C 0.98267(16) 0.0026(2) 0.22959(13) 0.0281(7) Uani 1 1 d . . .
C61 C 1.02207(19) -0.0509(3) 0.18421(15) 0.0395(8) Uani 1 1 d . . .
H61A H 1.0147 -0.0131 0.1504 0.059 Uiso 1 1 calc R . .
H61B H 1.0015 -0.1190 0.1799 0.059 Uiso 1 1 calc R . .
H61C H 1.0756 -0.0553 0.1928 0.059 Uiso 1 1 calc R . .
C62 C 0.94391(16) 0.0922(2) 0.22031(13) 0.0271(7) Uani 1 1 d . . .
H62 H 0.9409 0.1181 0.1844 0.033 Uiso 1 1 calc R . .
C63 C 0.90939(15) 0.1452(2) 0.26179(12) 0.0227(6) Uani 1 1 d . . .
C64 C 0.86774(17) 0.2417(2) 0.24911(12) 0.0266(6) Uani 1 1 d . . .
H64A H 0.8469 0.2692 0.2825 0.040 Uiso 1 1 calc R . .
H64B H 0.8272 0.2277 0.2231 0.040 Uiso 1 1 calc R . .
H64C H 0.9022 0.2909 0.2335 0.040 Uiso 1 1 calc R . .
C65 C 0.6077(2) 0.1494(3) 0.46765(17) 0.0420(9) Uani 1 1 d . . .
C66 C 0.5477(2) 0.2240(3) 0.45546(15) 0.0433(9) Uani 1 1 d . . .
C67 C 0.9030(2) 0.1366(3) 0.51297(17) 0.0439(9) Uani 1 1 d . . .
C68 C 0.9560(2) 0.2162(3) 0.52863(14) 0.0392(8) Uani 1 1 d . . .
N1 N 0.79793(13) 0.09192(17) 0.65467(9) 0.0190(5) Uani 1 1 d . . .
N2 N 0.70714(13) 0.06346(17) 0.33534(9) 0.0184(5) Uani 1 1 d . . .
N3 N 0.63065(13) 0.18991(18) 0.62289(9) 0.0212(5) Uani 1 1 d . . .
N4 N 0.87761(13) 0.15920(17) 0.35787(9) 0.0208(5) Uani 1 1 d . . .
N5 N 0.5019(2) 0.2803(3) 0.44550(17) 0.0674(11) Uani 1 1 d . . .
N6 N 0.9961(2) 0.2773(3) 0.54193(15) 0.0557(9) Uani 1 1 d . . .
O1 O 0.73130(10) 0.01557(14) 0.55631(8) 0.0209(4) Uani 1 1 d . . .
O2 O 0.77641(10) 0.00105(14) 0.43567(7) 0.0206(4) Uani 1 1 d . . .
O3 O 0.74705(11) 0.25468(14) 0.55151(8) 0.0223(4) Uani 1 1 d . . .
O4 O 0.76441(11) 0.24243(14) 0.42691(8) 0.0232(4) Uani 1 1 d . . .
Co1 Co 0.72844(2) 0.13938(3) 0.595970(15) 0.01833(11) Uani 1 1 d . . .
Co2 Co 0.78041(2) 0.11728(3) 0.389836(15) 0.01808(11) Uani 1 1 d . . .
H65A H 0.602(3) 0.117(4) 0.499(2) 0.088(18) Uiso 1 1 d . . .
H65B H 0.656(2) 0.165(3) 0.4683(14) 0.033(10) Uiso 1 1 d . . .
H65C H 0.604(3) 0.097(4) 0.444(2) 0.070(15) Uiso 1 1 d . . .
H67A H 0.853(2) 0.153(2) 0.5124(13) 0.025(9) Uiso 1 1 d . . .
H67B H 0.902(3) 0.085(4) 0.539(2) 0.073(15) Uiso 1 1 d . . .
H67C H 0.927(2) 0.094(3) 0.4838(16) 0.047(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.375(4) . ?
C1 C2 1.423(4) . ?
C1 C17 1.488(4) . ?
C2 O1 1.305(3) . ?
C2 C3 1.427(4) . ?
C3 C4 1.419(4) . ?
C3 C7 1.429(4) . ?
C4 C5 1.362(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.304(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 C15 1.399(4) . ?
C8 N1 1.444(3) . ?
C9 C11 1.392(4) . ?
C9 C10 1.508(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C14 1.387(5) . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.510(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.375(4) . ?
C17 C22 1.429(4) . ?
C18 C19 1.401(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(4) . ?
C21 C23 1.432(4) . ?
C22 O2 1.302(3) . ?
C23 N2 1.303(4) . ?
C23 H23 0.9500 . ?
C24 C31 1.394(4) . ?
C24 C25 1.399(4) . ?
C24 N2 1.448(3) . ?
C25 C27 1.396(4) . ?
C25 C26 1.507(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C30 1.392(4) . ?
C28 C29 1.505(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.506(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.385(4) . ?
C33 C38 1.428(4) . ?
C33 C49 1.487(4) . ?
C34 C35 1.399(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.361(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.429(4) . ?
C37 C39 1.434(4) . ?
C38 O3 1.304(3) . ?
C39 N3 1.298(4) . ?
C39 H39 0.9500 . ?
C40 C47 1.399(4) . ?
C40 C41 1.402(4) . ?
C40 N3 1.443(4) . ?
C41 C43 1.394(4) . ?
C41 C42 1.507(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.389(4) . ?
C43 H43 0.9500 . ?
C44 C46 1.392(4) . ?
C44 C45 1.509(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.393(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.507(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.385(4) . ?
C49 C50 1.427(4) . ?
C50 O4 1.305(3) . ?
C50 C51 1.432(4) . ?
C51 C52 1.415(4) . ?
C51 C55 1.429(4) . ?
C52 C53 1.367(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 N4 1.300(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(4) . ?
C56 C63 1.401(4) . ?
C56 N4 1.446(4) . ?
C57 C59 1.398(4) . ?
C57 C58 1.506(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.388(5) . ?
C59 H59 0.9500 . ?
C60 C62 1.392(4) . ?
C60 C61 1.508(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.392(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.511(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.486(6) . ?
C65 H65A 0.89(6) . ?
C65 H65B 0.89(4) . ?
C65 H65C 0.90(5) . ?
C66 N5 1.134(5) . ?
C67 C68 1.466(5) . ?
C67 H67A 0.93(3) . ?
C67 H67B 0.93(5) . ?
C67 H67C 1.01(4) . ?
C68 N6 1.128(5) . ?
N1 Co1 1.996(2) . ?
N2 Co2 1.995(2) . ?
N3 Co1 1.997(2) . ?
N4 Co2 1.999(2) . ?
O1 Co1 1.911(2) . ?
O2 Co2 1.9119(19) . ?
O3 Co1 1.912(2) . ?
O4 Co2 1.917(2) . ?

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
C6 C1 C2 120.1(3) . . ?
C6 C1 C17 120.1(2) . . ?
C2 C1 C17 119.8(2) . . ?
O1 C2 C1 119.0(2) . . ?
O1 C2 C3 123.2(2) . . ?
C1 C2 C3 117.7(2) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 C7 116.1(2) . . ?
C2 C3 C7 124.0(2) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 122.3(3) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N1 C7 C3 127.9(3) . . ?
N1 C7 H7 116.0 . . ?
C3 C7 H7 116.0 . . ?
C9 C8 C15 121.7(3) . . ?
C9 C8 N1 119.3(3) . . ?
C15 C8 N1 119.0(3) . . ?
C11 C9 C8 118.1(3) . . ?
C11 C9 C10 120.8(3) . . ?
C8 C9 C10 121.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C9 C11 H11 119.0 . . ?
C14 C12 C11 118.2(3) . . ?
C14 C12 C13 120.8(3) . . ?
C11 C12 C13 121.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 122.1(3) . . ?
C12 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C8 117.9(3) . . ?
C14 C15 C16 119.9(3) . . ?
C8 C15 C16 122.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.3(3) . . ?
C18 C17 C1 119.6(2) . . ?
C22 C17 C1 120.0(2) . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 C23 116.2(2) . . ?
C22 C21 C23 123.8(2) . . ?
O2 C22 C21 123.4(2) . . ?
O2 C22 C17 119.2(2) . . ?
C21 C22 C17 117.4(2) . . ?
N2 C23 C21 127.9(3) . . ?
N2 C23 H23 116.0 . . ?
C21 C23 H23 116.0 . . ?
C31 C24 C25 121.8(3) . . ?
C31 C24 N2 119.3(2) . . ?
C25 C24 N2 118.9(2) . . ?
C27 C25 C24 117.8(3) . . ?
C27 C25 C26 119.9(3) . . ?
C24 C25 C26 122.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C25 122.3(3) . . ?
C28 C27 H27 118.9 . . ?
C25 C27 H27 118.9 . . ?
C27 C28 C30 117.9(3) . . ?
C27 C28 C29 120.4(3) . . ?
C30 C28 C29 121.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 122.4(3) . . ?
C28 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C24 117.8(3) . . ?
C30 C31 C32 121.2(3) . . ?
C24 C31 C32 121.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 119.9(3) . . ?
C34 C33 C49 118.6(3) . . ?
C38 C33 C49 121.3(3) . . ?
C33 C34 C35 122.3(3) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 C39 116.2(3) . . ?
C38 C37 C39 124.3(3) . . ?
O3 C38 C33 119.4(3) . . ?
O3 C38 C37 123.0(3) . . ?
C33 C38 C37 117.6(3) . . ?
N3 C39 C37 127.9(3) . . ?
N3 C39 H39 116.0 . . ?
C37 C39 H39 116.0 . . ?
C47 C40 C41 121.7(3) . . ?
C47 C40 N3 118.7(3) . . ?
C41 C40 N3 119.6(3) . . ?
C43 C41 C40 117.9(3) . . ?
C43 C41 C42 119.9(3) . . ?
C40 C41 C42 122.2(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C41 122.2(3) . . ?
C44 C43 H43 118.9 . . ?
C41 C43 H43 118.9 . . ?
C43 C44 C46 118.2(3) . . ?
C43 C44 C45 121.2(3) . . ?
C46 C44 C45 120.6(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 C47 122.2(3) . . ?
C44 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C40 118.0(3) . . ?
C46 C47 C48 120.3(3) . . ?
C40 C47 C48 121.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.4(3) . . ?
C54 C49 C33 118.6(3) . . ?
C50 C49 C33 121.9(3) . . ?
O4 C50 C49 120.0(3) . . ?
O4 C50 C51 122.4(3) . . ?
C49 C50 C51 117.6(3) . . ?
C52 C51 C55 115.9(3) . . ?
C52 C51 C50 119.8(3) . . ?
C55 C51 C50 124.3(3) . . ?
C53 C52 C51 121.9(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 118.1(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C49 C54 C53 123.2(3) . . ?
C49 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
N4 C55 C51 128.9(3) . . ?
N4 C55 H55 115.6 . . ?
C51 C55 H55 115.6 . . ?
C57 C56 C63 121.3(3) . . ?
C57 C56 N4 119.8(3) . . ?
C63 C56 N4 118.8(3) . . ?
C56 C57 C59 118.1(3) . . ?
C56 C57 C58 121.2(3) . . ?
C59 C57 C58 120.7(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C57 122.3(3) . . ?
C60 C59 H59 118.8 . . ?
C57 C59 H59 118.8 . . ?
C59 C60 C62 117.7(3) . . ?
C59 C60 C61 121.2(3) . . ?
C62 C60 C61 121.1(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 C63 122.3(3) . . ?
C60 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C56 118.1(3) . . ?
C62 C63 C64 119.9(3) . . ?
C56 C63 C64 122.0(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 114(4) . . ?
C66 C65 H65B 123(2) . . ?
H65A C65 H65B 103(4) . . ?
C66 C65 H65C 110(3) . . ?
H65A C65 H65C 101(4) . . ?
H65B C65 H65C 105(4) . . ?
N5 C66 C65 179.1(4) . . ?
C68 C67 H67A 117(2) . . ?
C68 C67 H67B 111(3) . . ?
H67A C67 H67B 99(4) . . ?
C68 C67 H67C 108(2) . . ?
H67A C67 H67C 123(3) . . ?
H67B C67 H67C 95(4) . . ?
N6 C68 C67 178.4(4) . . ?
C7 N1 C8 115.0(2) . . ?
C7 N1 Co1 121.01(19) . . ?
C8 N1 Co1 123.92(18) . . ?
C23 N2 C24 115.3(2) . . ?
C23 N2 Co2 121.00(18) . . ?
C24 N2 Co2 123.62(17) . . ?
C39 N3 C40 116.7(2) . . ?
C39 N3 Co1 121.6(2) . . ?
C40 N3 Co1 121.49(18) . . ?
C55 N4 C56 115.6(2) . . ?
C55 N4 Co2 120.5(2) . . ?
C56 N4 Co2 123.60(18) . . ?
C2 O1 Co1 126.87(17) . . ?
C22 O2 Co2 126.63(17) . . ?
C38 O3 Co1 127.68(19) . . ?
C50 O4 Co2 127.61(18) . . ?
O1 Co1 O3 112.73(9) . . ?
O1 Co1 N1 94.55(9) . . ?
O3 Co1 N1 123.72(9) . . ?
O1 Co1 N3 119.23(9) . . ?
O3 Co1 N3 94.79(9) . . ?
N1 Co1 N3 113.88(9) . . ?
O2 Co2 O4 114.07(9) . . ?
O2 Co2 N2 94.58(9) . . ?
O4 Co2 N2 121.92(9) . . ?
O2 Co2 N4 119.81(9) . . ?
O4 Co2 N4 94.86(9) . . ?
N2 Co2 N4 113.65(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 -179.2(3) . . . . ?
C17 C1 C2 O1 -2.7(4) . . . . ?
C6 C1 C2 C3 -1.9(4) . . . . ?
C17 C1 C2 C3 174.6(2) . . . . ?
O1 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
O1 C2 C3 C7 2.9(4) . . . . ?
C1 C2 C3 C7 -174.3(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C7 C3 C4 C5 176.5(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C17 C1 C6 C5 -175.7(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C3 C7 N1 176.3(3) . . . . ?
C2 C3 C7 N1 -8.1(5) . . . . ?
C15 C8 C9 C11 1.3(4) . . . . ?
N1 C8 C9 C11 -179.2(3) . . . . ?
C15 C8 C9 C10 -179.2(3) . . . . ?
N1 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C11 C12 -1.0(4) . . . . ?
C10 C9 C11 C12 179.5(3) . . . . ?
C9 C11 C12 C14 0.0(5) . . . . ?
C9 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C14 C15 0.8(5) . . . . ?
C13 C12 C14 C15 -178.4(3) . . . . ?
C12 C14 C15 C8 -0.5(4) . . . . ?
C12 C14 C15 C16 179.8(3) . . . . ?
C9 C8 C15 C14 -0.6(4) . . . . ?
N1 C8 C15 C14 179.9(3) . . . . ?
C9 C8 C15 C16 179.1(3) . . . . ?
N1 C8 C15 C16 -0.4(4) . . . . ?
C6 C1 C17 C18 65.1(4) . . . . ?
C2 C1 C17 C18 -111.4(3) . . . . ?
C6 C1 C17 C22 -112.3(3) . . . . ?
C2 C1 C17 C22 71.2(3) . . . . ?
C22 C17 C18 C19 0.6(4) . . . . ?
C1 C17 C18 C19 -176.8(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C19 C20 C21 C23 177.4(3) . . . . ?
C20 C21 C22 O2 178.3(2) . . . . ?
C23 C21 C22 O2 1.7(4) . . . . ?
C20 C21 C22 C17 0.8(4) . . . . ?
C23 C21 C22 C17 -175.9(2) . . . . ?
C18 C17 C22 O2 -179.0(2) . . . . ?
C1 C17 C22 O2 -1.6(4) . . . . ?
C18 C17 C22 C21 -1.3(4) . . . . ?
C1 C17 C22 C21 176.1(2) . . . . ?
C20 C21 C23 N2 174.9(3) . . . . ?
C22 C21 C23 N2 -8.3(4) . . . . ?
C31 C24 C25 C27 0.2(4) . . . . ?
N2 C24 C25 C27 -179.5(2) . . . . ?
C31 C24 C25 C26 179.0(3) . . . . ?
N2 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C27 C28 -0.6(4) . . . . ?
C26 C25 C27 C28 -179.3(3) . . . . ?
C25 C27 C28 C30 0.2(4) . . . . ?
C25 C27 C28 C29 -178.9(3) . . . . ?
C27 C28 C30 C31 0.6(4) . . . . ?
C29 C28 C30 C31 179.7(3) . . . . ?
C28 C30 C31 C24 -0.9(4) . . . . ?
C28 C30 C31 C32 -179.3(3) . . . . ?
C25 C24 C31 C30 0.5(4) . . . . ?
N2 C24 C31 C30 -179.8(2) . . . . ?
C25 C24 C31 C32 178.9(3) . . . . ?
N2 C24 C31 C32 -1.4(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C49 C33 C34 C35 -176.5(3) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C35 C36 C37 C39 179.9(3) . . . . ?
C34 C33 C38 O3 -176.4(3) . . . . ?
C49 C33 C38 O3 -0.8(4) . . . . ?
C34 C33 C38 C37 2.0(4) . . . . ?
C49 C33 C38 C37 177.6(3) . . . . ?
C36 C37 C38 O3 176.2(3) . . . . ?
C39 C37 C38 O3 -2.6(4) . . . . ?
C36 C37 C38 C33 -2.1(4) . . . . ?
C39 C37 C38 C33 179.1(3) . . . . ?
C36 C37 C39 N3 176.9(3) . . . . ?
C38 C37 C39 N3 -4.2(5) . . . . ?
C47 C40 C41 C43 -0.1(4) . . . . ?
N3 C40 C41 C43 -177.6(2) . . . . ?
C47 C40 C41 C42 178.7(3) . . . . ?
N3 C40 C41 C42 1.1(4) . . . . ?
C40 C41 C43 C44 -0.1(4) . . . . ?
C42 C41 C43 C44 -178.9(3) . . . . ?
C41 C43 C44 C46 0.2(4) . . . . ?
C41 C43 C44 C45 -178.8(3) . . . . ?
C43 C44 C46 C47 -0.1(4) . . . . ?
C45 C44 C46 C47 178.9(3) . . . . ?
C44 C46 C47 C40 -0.1(4) . . . . ?
C44 C46 C47 C48 -177.3(3) . . . . ?
C41 C40 C47 C46 0.2(4) . . . . ?
N3 C40 C47 C46 177.7(2) . . . . ?
C41 C40 C47 C48 177.4(3) . . . . ?
N3 C40 C47 C48 -5.1(4) . . . . ?
C34 C33 C49 C54 59.1(4) . . . . ?
C38 C33 C49 C54 -116.5(3) . . . . ?
C34 C33 C49 C50 -118.0(3) . . . . ?
C38 C33 C49 C50 66.3(4) . . . . ?
C54 C49 C50 O4 -177.3(3) . . . . ?
C33 C49 C50 O4 -0.2(4) . . . . ?
C54 C49 C50 C51 1.1(4) . . . . ?
C33 C49 C50 C51 178.2(3) . . . . ?
O4 C50 C51 C52 177.4(3) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
O4 C50 C51 C55 0.1(4) . . . . ?
C49 C50 C51 C55 -178.2(3) . . . . ?
C55 C51 C52 C53 177.6(3) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C50 C49 C54 C53 -0.5(5) . . . . ?
C33 C49 C54 C53 -177.8(3) . . . . ?
C52 C53 C54 C49 -0.2(5) . . . . ?
C52 C51 C55 N4 176.0(3) . . . . ?
C50 C51 C55 N4 -6.6(5) . . . . ?
C63 C56 C57 C59 1.6(4) . . . . ?
N4 C56 C57 C59 -179.7(3) . . . . ?
C63 C56 C57 C58 -179.9(3) . . . . ?
N4 C56 C57 C58 -1.2(4) . . . . ?
C56 C57 C59 C60 -0.5(4) . . . . ?
C58 C57 C59 C60 -178.9(3) . . . . ?
C57 C59 C60 C62 -1.3(4) . . . . ?
C57 C59 C60 C61 178.2(3) . . . . ?
C59 C60 C62 C63 2.0(4) . . . . ?
C61 C60 C62 C63 -177.5(3) . . . . ?
C60 C62 C63 C56 -0.9(4) . . . . ?
C60 C62 C63 C64 -179.7(3) . . . . ?
C57 C56 C63 C62 -1.0(4) . . . . ?
N4 C56 C63 C62 -179.7(2) . . . . ?
C57 C56 C63 C64 177.8(3) . . . . ?
N4 C56 C63 C64 -0.9(4) . . . . ?
C3 C7 N1 C8 174.1(3) . . . . ?
C3 C7 N1 Co1 -2.1(4) . . . . ?
C9 C8 N1 C7 110.3(3) . . . . ?
C15 C8 N1 C7 -70.2(3) . . . . ?
C9 C8 N1 Co1 -73.6(3) . . . . ?
C15 C8 N1 Co1 105.9(3) . . . . ?
C21 C23 N2 C24 174.9(3) . . . . ?
C21 C23 N2 Co2 -1.2(4) . . . . ?
C31 C24 N2 C23 108.3(3) . . . . ?
C25 C24 N2 C23 -72.0(3) . . . . ?
C31 C24 N2 Co2 -75.6(3) . . . . ?
C25 C24 N2 Co2 104.1(3) . . . . ?
C37 C39 N3 C40 177.1(3) . . . . ?
C37 C39 N3 Co1 2.6(4) . . . . ?
C47 C40 N3 C39 111.4(3) . . . . ?
C41 C40 N3 C39 -71.0(3) . . . . ?
C47 C40 N3 Co1 -74.0(3) . . . . ?
C41 C40 N3 Co1 103.6(3) . . . . ?
C51 C55 N4 C56 174.3(3) . . . . ?
C51 C55 N4 Co2 0.3(4) . . . . ?
C57 C56 N4 C55 110.8(3) . . . . ?
C63 C56 N4 C55 -70.4(3) . . . . ?
C57 C56 N4 Co2 -75.4(3) . . . . ?
C63 C56 N4 Co2 103.4(3) . . . . ?
C1 C2 O1 Co1 -170.47(18) . . . . ?
C3 C2 O1 Co1 12.4(4) . . . . ?
C21 C22 O2 Co2 14.1(4) . . . . ?
C17 C22 O2 Co2 -168.43(18) . . . . ?
C33 C38 O3 Co1 -171.43(19) . . . . ?
C37 C38 O3 Co1 10.3(4) . . . . ?
C49 C50 O4 Co2 -169.78(19) . . . . ?
C51 C50 O4 Co2 12.0(4) . . . . ?
C2 O1 Co1 O3 112.3(2) . . . . ?
C2 O1 Co1 N1 -17.2(2) . . . . ?
C2 O1 Co1 N3 -137.9(2) . . . . ?
C38 O3 Co1 O1 115.0(2) . . . . ?
C38 O3 Co1 N1 -132.4(2) . . . . ?
C38 O3 Co1 N3 -9.4(2) . . . . ?
C7 N1 Co1 O1 11.7(2) . . . . ?
C8 N1 Co1 O1 -164.2(2) . . . . ?
C7 N1 Co1 O3 -109.5(2) . . . . ?
C8 N1 Co1 O3 74.5(2) . . . . ?
C7 N1 Co1 N3 136.5(2) . . . . ?
C8 N1 Co1 N3 -39.4(2) . . . . ?
C39 N3 Co1 O1 -116.4(2) . . . . ?
C40 N3 Co1 O1 69.3(2) . . . . ?
C39 N3 Co1 O3 3.0(2) . . . . ?
C40 N3 Co1 O3 -171.3(2) . . . . ?
C39 N3 Co1 N1 133.2(2) . . . . ?
C40 N3 Co1 N1 -41.0(2) . . . . ?
C22 O2 Co2 O4 110.0(2) . . . . ?
C22 O2 Co2 N2 -18.1(2) . . . . ?
C22 O2 Co2 N4 -138.7(2) . . . . ?
C50 O4 Co2 O2 111.6(2) . . . . ?
C50 O4 Co2 N2 -136.0(2) . . . . ?
C50 O4 Co2 N4 -14.1(2) . . . . ?
C23 N2 Co2 O2 11.4(2) . . . . ?
C24 N2 Co2 O2 -164.5(2) . . . . ?
C23 N2 Co2 O4 -110.8(2) . . . . ?
C24 N2 Co2 O4 73.4(2) . . . . ?
C23 N2 Co2 N4 136.8(2) . . . . ?
C24 N2 Co2 N4 -39.0(2) . . . . ?
C55 N4 Co2 O2 -113.7(2) . . . . ?
C56 N4 Co2 O2 72.8(2) . . . . ?
C55 N4 Co2 O4 7.7(2) . . . . ?
C56 N4 Co2 O4 -165.9(2) . . . . ?
C55 N4 Co2 N2 135.8(2) . . . . ?
C56 N4 Co2 N2 -37.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_ae-3-103
_database_code_depnum_ccdc_archive 'CCDC 979501'
_audit_update_record             
;
2015-07-12 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H60 Co2 N4 O4'
_chemical_formula_sum            'C76 H60 Co2 N4 O4'
_chemical_formula_weight         1211.14
_chemical_absolute_configuration ad

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_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   15.965(5)
_cell_length_b                   12.533(5)
_cell_length_c                   20.132(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.862(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3739(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27829
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13002
_reflns_number_gt                11596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.1846P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0257(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         13002
_refine_ls_number_parameters     784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2583
_refine_ls_wR_factor_gt          0.2475
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
C1 C -0.3815(3) -0.0767(4) -0.7510(3) 0.0443(10) Uani 1 1 d . . .
C2 C -0.3214(3) -0.1179(4) -0.7813(3) 0.0460(11) Uani 1 1 d . . .
C3 C -0.3405(3) -0.1044(5) -0.8560(3) 0.0536(13) Uani 1 1 d . . .
C4 C -0.4151(4) -0.0435(5) -0.8973(3) 0.0565(13) Uani 1 1 d . . .
H4 H -0.4255 -0.0306 -0.9462 0.068 Uiso 1 1 calc R . .
C5 C -0.4734(4) -0.0020(5) -0.8685(3) 0.0624(15) Uani 1 1 d . . .
C6 C -0.5518(4) 0.0615(6) -0.9120(3) 0.077(2) Uani 1 1 d . . .
H6 H -0.5607 0.0750 -0.9606 0.093 Uiso 1 1 calc R . .
C7 C -0.6097(4) 0.1004(7) -0.8868(4) 0.081(2) Uani 1 1 d . . .
H7 H -0.6603 0.1404 -0.9167 0.098 Uiso 1 1 calc R . .
C8 C -0.5955(4) 0.0813(6) -0.8126(3) 0.0741(18) Uani 1 1 d . . .
H8 H -0.6382 0.1084 -0.7944 0.089 Uiso 1 1 calc R . .
C9 C -0.5221(4) 0.0252(6) -0.7673(3) 0.0662(16) Uani 1 1 d . . .
H9 H -0.5129 0.0162 -0.7182 0.079 Uiso 1 1 calc R . .
C10 C -0.4597(3) -0.0196(5) -0.7964(3) 0.0517(13) Uani 1 1 d . . .
C11 C -0.2859(3) -0.1452(4) -0.8938(3) 0.0484(12) Uani 1 1 d . . .
H11 H -0.3038 -0.1260 -0.9428 0.058 Uiso 1 1 calc R . .
C12 C -0.1669(3) -0.2348(5) -0.9127(3) 0.0497(12) Uani 1 1 d . . .
C13 C -0.1768(4) -0.3419(5) -0.9388(4) 0.0699(17) Uani 1 1 d . . .
C14 C -0.2381(5) -0.4185(6) -0.9260(5) 0.091(2) Uani 1 1 d . . .
H14A H -0.2168 -0.4353 -0.8749 0.136 Uiso 1 1 calc R . .
H14B H -0.2399 -0.4839 -0.9532 0.136 Uiso 1 1 calc R . .
H14C H -0.2988 -0.3877 -0.9415 0.136 Uiso 1 1 calc R . .
C15 C -0.1282(4) -0.3671(6) -0.9835(4) 0.0804(19) Uani 1 1 d . . .
H15 H -0.1405 -0.4329 -1.0087 0.096 Uiso 1 1 calc R . .
C16 C -0.0644(6) -0.3006(9) -0.9917(4) 0.108(3) Uani 1 1 d . . .
H16 H -0.0234 -0.3254 -1.0125 0.130 Uiso 1 1 calc R . .
C18 C -0.0617(4) -0.1948(6) -0.9682(3) 0.0685(17) Uani 1 1 d . . .
H18 H -0.0253 -0.1447 -0.9807 0.082 Uiso 1 1 calc R . .
C19 C -0.1111(3) -0.1594(5) -0.9267(3) 0.0520(13) Uani 1 1 d . . .
C20 C -0.1044(4) -0.0495(5) -0.9015(3) 0.0606(15) Uani 1 1 d . . .
H20A H -0.1467 -0.0048 -0.9389 0.091 Uiso 1 1 calc R . .
H20B H -0.0427 -0.0234 -0.8901 0.091 Uiso 1 1 calc R . .
H20C H -0.1192 -0.0466 -0.8584 0.091 Uiso 1 1 calc R . .
C21 C -0.3595(3) -0.0879(4) -0.6735(2) 0.0442(10) Uani 1 1 d . . .
C22 C -0.3282(3) 0.0044(4) -0.6271(3) 0.0404(11) Uani 1 1 d . . .
C23 C -0.3177(3) 0.1076(4) -0.6552(3) 0.0570(13) Uani 1 1 d . . .
H23 H -0.3296 0.1155 -0.7048 0.068 Uiso 1 1 calc R . .
C24 C -0.2906(3) 0.1944(4) -0.6104(3) 0.0504(12) Uani 1 1 d . . .
H24 H -0.2834 0.2615 -0.6296 0.060 Uiso 1 1 calc R . .
C25 C -0.2732(3) 0.1860(4) -0.5367(3) 0.0553(15) Uani 1 1 d . . .
H25 H -0.2557 0.2472 -0.5068 0.066 Uiso 1 1 calc R . .
C26 C -0.2817(3) 0.0890(4) -0.5082(3) 0.0499(12) Uani 1 1 d . . .
H26 H -0.2691 0.0828 -0.4584 0.060 Uiso 1 1 calc R . .
C27 C -0.3094(3) -0.0022(4) -0.5530(3) 0.0409(11) Uani 1 1 d . . .
C28 C -0.3177(3) -0.1033(4) -0.5264(3) 0.0429(11) Uani 1 1 d . . .
H28 H -0.3055 -0.1097 -0.4767 0.051 Uiso 1 1 calc R . .
C29 C -0.3422(3) -0.1935(4) -0.5675(2) 0.0414(11) Uani 1 1 d . . .
C30 C -0.3644(3) -0.1870(4) -0.6435(2) 0.0388(10) Uani 1 1 d . . .
C31 C -0.3431(3) -0.2905(4) -0.5308(2) 0.0386(10) Uani 1 1 d . . .
H31 H -0.3314 -0.2827 -0.4812 0.046 Uiso 1 1 calc R . .
C32 C -0.3561(3) -0.4675(4) -0.5030(2) 0.0402(11) Uani 1 1 d . . .
C33 C -0.4328(3) -0.4814(4) -0.4872(2) 0.0453(12) Uani 1 1 d . . .
C34 C -0.5184(3) -0.4192(5) -0.5265(3) 0.0568(14) Uani 1 1 d . . .
H34A H -0.5099 -0.3446 -0.5110 0.085 Uiso 1 1 calc R . .
H34B H -0.5684 -0.4500 -0.5159 0.085 Uiso 1 1 calc R . .
H34C H -0.5323 -0.4228 -0.5782 0.085 Uiso 1 1 calc R . .
C35 C -0.4310(4) -0.5567(5) -0.4354(3) 0.0642(16) Uani 1 1 d . . .
H35 H -0.4844 -0.5679 -0.4260 0.077 Uiso 1 1 calc R . .
C36 C -0.3572(4) -0.6136(5) -0.3985(3) 0.0628(16) Uani 1 1 d . . .
H36 H -0.3571 -0.6629 -0.3626 0.075 Uiso 1 1 calc R . .
C38 C -0.2775(4) -0.5968(4) -0.4155(3) 0.0571(15) Uani 1 1 d . . .
H38 H -0.2244 -0.6365 -0.3904 0.069 Uiso 1 1 calc R . .
C39 C -0.2768(3) -0.5255(4) -0.4667(3) 0.0475(13) Uani 1 1 d . . .
C40 C -0.1936(3) -0.5082(5) -0.4849(3) 0.0588(15) Uani 1 1 d . . .
H40A H -0.2089 -0.5212 -0.5361 0.088 Uiso 1 1 calc R . .
H40B H -0.1459 -0.5575 -0.4570 0.088 Uiso 1 1 calc R . .
H40C H -0.1725 -0.4345 -0.4735 0.088 Uiso 1 1 calc R . .
C41 C -0.1221(3) -0.5528(4) -0.6771(3) 0.0435(11) Uani 1 1 d . . .
C42 C -0.0601(3) -0.6102(4) -0.6179(3) 0.0454(11) Uani 1 1 d . . .
C43 C -0.0770(3) -0.7157(4) -0.6021(3) 0.0473(11) Uani 1 1 d . . .
H43 H -0.1301 -0.7511 -0.6324 0.057 Uiso 1 1 calc R . .
C44 C -0.0177(4) -0.7684(4) -0.5431(3) 0.0613(14) Uani 1 1 d . . .
H44 H -0.0302 -0.8391 -0.5327 0.074 Uiso 1 1 calc R . .
C45 C 0.0616(4) -0.7166(5) -0.4986(3) 0.0612(14) Uani 1 1 d . . .
H45 H 0.1032 -0.7531 -0.4585 0.073 Uiso 1 1 calc R . .
C46 C 0.0787(3) -0.6170(5) -0.5122(3) 0.0577(14) Uani 1 1 d . . .
H46 H 0.1313 -0.5825 -0.4803 0.069 Uiso 1 1 calc R . .
C47 C 0.0195(3) -0.5595(4) -0.5742(3) 0.0489(11) Uani 1 1 d . . .
C48 C 0.0375(3) -0.4549(4) -0.5902(3) 0.0451(11) Uani 1 1 d . . .
H48 H 0.0911 -0.4207 -0.5596 0.054 Uiso 1 1 calc R . .
C49 C -0.0202(3) -0.4003(4) -0.6487(3) 0.0469(11) Uani 1 1 d . . .
C50 C -0.1061(3) -0.4477(4) -0.6948(3) 0.0528(13) Uani 1 1 d . . .
C51 C 0.0090(3) -0.2965(4) -0.6618(3) 0.0416(11) Uani 1 1 d . . .
H51 H 0.0682 -0.2762 -0.6313 0.050 Uiso 1 1 calc R . .
C52 C 0.0161(3) -0.1368(4) -0.7190(3) 0.0437(11) Uani 1 1 d . . .
C53 C 0.0730(3) -0.1528(4) -0.7562(3) 0.0464(12) Uani 1 1 d . . .
C54 C 0.0852(3) -0.2577(5) -0.7844(3) 0.0592(14) Uani 1 1 d . . .
H54A H 0.1467 -0.2834 -0.7580 0.089 Uiso 1 1 calc R . .
H54B H 0.0752 -0.2511 -0.8353 0.089 Uiso 1 1 calc R . .
H54C H 0.0418 -0.3086 -0.7786 0.089 Uiso 1 1 calc R . .
C55 C 0.1206(3) -0.0644(5) -0.7660(3) 0.0562(14) Uani 1 1 d . . .
H55 H 0.1597 -0.0748 -0.7913 0.067 Uiso 1 1 calc R . .
C56 C 0.1147(5) 0.0356(5) -0.7417(4) 0.076(2) Uani 1 1 d . . .
H56 H 0.1502 0.0932 -0.7473 0.091 Uiso 1 1 calc R . .
C58 C 0.0506(4) 0.0486(4) -0.7067(4) 0.0657(18) Uani 1 1 d . . .
H58 H 0.0415 0.1178 -0.6913 0.079 Uiso 1 1 calc R . .
C59 C 0.0025(3) -0.0355(4) -0.6950(3) 0.0507(13) Uani 1 1 d . . .
C60 C -0.0639(5) -0.0165(5) -0.6583(4) 0.0751(19) Uani 1 1 d . . .
H60A H -0.1244 -0.0049 -0.6945 0.113 Uiso 1 1 calc R . .
H60B H -0.0454 0.0464 -0.6274 0.113 Uiso 1 1 calc R . .
H60C H -0.0649 -0.0790 -0.6293 0.113 Uiso 1 1 calc R . .
C61 C -0.2097(3) -0.6021(4) -0.7253(3) 0.0468(11) Uani 1 1 d . . .
C62 C -0.2896(3) -0.5703(4) -0.7154(3) 0.0429(11) Uani 1 1 d . . .
C63 C -0.3735(3) -0.6178(4) -0.7595(3) 0.0433(11) Uani 1 1 d . . .
C64 C -0.3787(3) -0.6893(4) -0.8133(3) 0.0469(11) Uani 1 1 d . . .
H64 H -0.4352 -0.7194 -0.8419 0.056 Uiso 1 1 calc R . .
C65 C -0.3003(4) -0.7176(4) -0.8256(3) 0.0553(13) Uani 1 1 d . . .
C66 C -0.3066(5) -0.7883(6) -0.8835(4) 0.087(2) Uani 1 1 d . . .
H66 H -0.3629 -0.8177 -0.9133 0.104 Uiso 1 1 calc R . .
C67 C -0.2297(5) -0.8117(7) -0.8941(4) 0.099(2) Uani 1 1 d . . .
H67 H -0.2336 -0.8539 -0.9343 0.119 Uiso 1 1 calc R . .
C68 C -0.1442(5) -0.7759(6) -0.8478(4) 0.095(2) Uani 1 1 d . . .
H68 H -0.0912 -0.7994 -0.8544 0.114 Uiso 1 1 calc R . .
C69 C -0.1379(4) -0.7078(6) -0.7939(4) 0.0682(16) Uani 1 1 d . . .
H69 H -0.0804 -0.6804 -0.7648 0.082 Uiso 1 1 calc R . .
C70 C -0.2150(3) -0.6762(4) -0.7797(3) 0.0494(12) Uani 1 1 d . . .
C71 C -0.4561(3) -0.6000(4) -0.7470(2) 0.0416(10) Uani 1 1 d . . .
H71 H -0.5040 -0.6478 -0.7709 0.050 Uiso 1 1 calc R . .
C72 C -0.5612(3) -0.5354(4) -0.7036(2) 0.0407(11) Uani 1 1 d . . .
C73 C -0.6260(3) -0.4578(4) -0.7365(3) 0.0458(11) Uani 1 1 d . . .
C74 C -0.6057(4) -0.3648(5) -0.7784(3) 0.0535(13) Uani 1 1 d . . .
H74A H -0.5542 -0.3238 -0.7465 0.080 Uiso 1 1 calc R . .
H74B H -0.6587 -0.3183 -0.7972 0.080 Uiso 1 1 calc R . .
H74C H -0.5913 -0.3933 -0.8183 0.080 Uiso 1 1 calc R . .
C75 C -0.7109(3) -0.4688(5) -0.7311(3) 0.0515(13) Uani 1 1 d . . .
H75 H -0.7556 -0.4166 -0.7536 0.062 Uiso 1 1 calc R . .
C76 C -0.7331(3) -0.5514(4) -0.6949(3) 0.0495(12) Uani 1 1 d . . .
H76 H -0.7908 -0.5559 -0.6915 0.059 Uiso 1 1 calc R . .
C78 C -0.6646(3) -0.6295(4) -0.6630(2) 0.0437(11) Uani 1 1 d . . .
H78 H -0.6784 -0.6890 -0.6397 0.052 Uiso 1 1 calc R . .
C79 C -0.5795(3) -0.6218(4) -0.6648(3) 0.0460(12) Uani 1 1 d . . .
C80 C -0.5105(3) -0.7044(5) -0.6292(3) 0.0541(13) Uani 1 1 d . . .
H80A H -0.4908 -0.7384 -0.6648 0.081 Uiso 1 1 calc R . .
H80B H -0.5365 -0.7583 -0.6073 0.081 Uiso 1 1 calc R . .
H80C H -0.4586 -0.6708 -0.5921 0.081 Uiso 1 1 calc R . .
N1 N -0.2153(2) -0.2051(3) -0.8678(2) 0.0436(9) Uani 1 1 d . . .
N2 N -0.0348(3) -0.2276(3) -0.7097(2) 0.0436(9) Uani 1 1 d . . .
N3 N -0.3573(2) -0.3877(3) -0.55442(18) 0.0342(8) Uani 1 1 d . . .
N4 N -0.4738(3) -0.5291(3) -0.70839(19) 0.0401(9) Uani 1 1 d . . .
O1 O -0.2491(2) -0.1673(3) -0.73863(18) 0.0499(8) Uani 1 1 d . . .
O2 O -0.1650(2) -0.3988(3) -0.7475(2) 0.0566(10) Uani 1 1 d . . .
O3 O -0.3931(2) -0.2707(3) -0.68506(18) 0.0467(8) Uani 1 1 d . . .
O4 O -0.2827(2) -0.5030(3) -0.6642(2) 0.0493(8) Uani 1 1 d . . .
Co1 Co -0.16668(4) -0.24917(5) -0.76503(3) 0.04143(15) Uani 1 1 d . . .
Co2 Co -0.37774(4) -0.41862(5) -0.65725(3) 0.03800(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.413(7) . ?
C1 C10 1.433(6) . ?
C1 C21 1.472(7) . ?
C2 O1 1.309(5) . ?
C2 C3 1.428(7) . ?
C3 C4 1.399(7) . ?
C3 C11 1.449(7) . ?
C4 C5 1.369(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.402(8) . ?
C5 C6 1.467(8) . ?
C6 C7 1.302(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.445(8) . ?
C9 H9 0.9500 . ?
C11 N1 1.291(6) . ?
C11 H11 0.9500 . ?
C12 C19 1.398(8) . ?
C12 C13 1.428(9) . ?
C12 N1 1.441(6) . ?
C13 C15 1.425(10) . ?
C13 C14 1.461(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(12) . ?
C15 H15 0.9500 . ?
C16 C18 1.404(12) . ?
C16 H16 0.9500 . ?
C18 C19 1.416(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.458(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C30 1.397(7) . ?
C21 C22 1.454(7) . ?
C22 C27 1.410(7) . ?
C22 C23 1.446(7) . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.421(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(7) . ?
C28 C29 1.369(7) . ?
C28 H28 0.9500 . ?
C29 C31 1.426(7) . ?
C29 C30 1.438(6) . ?
C30 O3 1.314(6) . ?
C31 N3 1.296(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(7) . ?
C32 C39 1.406(7) . ?
C32 N3 1.434(6) . ?
C33 C35 1.400(8) . ?
C33 C34 1.515(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.341(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.452(9) . ?
C36 H36 0.9500 . ?
C38 C39 1.367(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.519(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C50 1.413(7) . ?
C41 C42 1.427(7) . ?
C41 C61 1.507(7) . ?
C42 C47 1.401(7) . ?
C42 C43 1.409(7) . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.328(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.446(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(7) . ?
C48 C49 1.377(7) . ?
C48 H48 0.9500 . ?
C49 C51 1.439(7) . ?
C49 C50 1.465(7) . ?
C50 O2 1.282(6) . ?
C51 N2 1.289(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(7) . ?
C52 C59 1.403(8) . ?
C52 N2 1.451(6) . ?
C53 C55 1.399(8) . ?
C53 C54 1.473(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.361(10) . ?
C55 H55 0.9500 . ?
C56 C58 1.452(11) . ?
C56 H56 0.9500 . ?
C58 C59 1.376(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.520(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C70 1.415(7) . ?
C61 C62 1.419(7) . ?
C62 O4 1.304(6) . ?
C62 C63 1.433(7) . ?
C63 C64 1.384(7) . ?
C63 C71 1.449(6) . ?
C64 C65 1.408(7) . ?
C64 H64 0.9500 . ?
C65 C70 1.428(7) . ?
C65 C66 1.438(9) . ?
C66 C67 1.354(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.409(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.356(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.418(8) . ?
C69 H69 0.9500 . ?
C71 N4 1.278(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(7) . ?
C72 C79 1.428(7) . ?
C72 N4 1.436(6) . ?
C73 C75 1.406(7) . ?
C73 C74 1.542(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.386(8) . ?
C75 H75 0.9500 . ?
C76 C78 1.429(7) . ?
C76 H76 0.9500 . ?
C78 C79 1.375(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.487(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N1 Co1 1.998(4) . ?
N2 Co1 2.000(4) . ?
N3 Co2 2.010(4) . ?
N4 Co2 2.038(4) . ?
O1 Co1 1.894(3) . ?
O2 Co1 1.906(4) . ?
O3 Co2 1.925(3) . ?
O4 Co2 1.897(3) . ?

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
C2 C1 C10 118.5(4) . . ?
C2 C1 C21 119.3(4) . . ?
C10 C1 C21 122.1(4) . . ?
O1 C2 C1 117.6(4) . . ?
O1 C2 C3 122.5(4) . . ?
C1 C2 C3 119.8(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 C11 115.3(5) . . ?
C2 C3 C11 125.3(4) . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C10 120.6(5) . . ?
C4 C5 C6 121.1(5) . . ?
C10 C5 C6 118.2(5) . . ?
C7 C6 C5 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 122.5(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C5 C10 C1 120.1(5) . . ?
C5 C10 C9 119.6(5) . . ?
C1 C10 C9 120.3(5) . . ?
N1 C11 C3 126.6(5) . . ?
N1 C11 H11 116.7 . . ?
C3 C11 H11 116.7 . . ?
C19 C12 C13 123.5(5) . . ?
C19 C12 N1 118.9(5) . . ?
C13 C12 N1 117.5(5) . . ?
C15 C13 C12 115.4(6) . . ?
C15 C13 C14 121.5(6) . . ?
C12 C13 C14 122.8(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 123.0(7) . . ?
C16 C15 H15 118.5 . . ?
C13 C15 H15 118.5 . . ?
C15 C16 C18 117.6(7) . . ?
C15 C16 H16 121.2 . . ?
C18 C16 H16 121.2 . . ?
C16 C18 C19 122.8(6) . . ?
C16 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C12 C19 C18 116.4(5) . . ?
C12 C19 C20 122.5(5) . . ?
C18 C19 C20 121.1(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C21 C22 119.3(4) . . ?
C30 C21 C1 120.9(4) . . ?
C22 C21 C1 119.7(4) . . ?
C27 C22 C23 117.1(5) . . ?
C27 C22 C21 121.4(4) . . ?
C23 C22 C21 121.5(5) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.4(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C22 116.3(4) . . ?
C28 C27 C26 122.5(5) . . ?
C22 C27 C26 121.2(4) . . ?
C29 C28 C27 124.2(5) . . ?
C29 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C28 C29 C31 116.5(4) . . ?
C28 C29 C30 119.9(5) . . ?
C31 C29 C30 123.6(4) . . ?
O3 C30 C21 119.8(4) . . ?
O3 C30 C29 121.5(4) . . ?
C21 C30 C29 118.7(4) . . ?
N3 C31 C29 130.2(4) . . ?
N3 C31 H31 114.9 . . ?
C29 C31 H31 114.9 . . ?
C33 C32 C39 121.1(5) . . ?
C33 C32 N3 118.5(4) . . ?
C39 C32 N3 120.3(4) . . ?
C32 C33 C35 118.8(5) . . ?
C32 C33 C34 121.2(4) . . ?
C35 C33 C34 120.0(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 122.8(6) . . ?
C36 C35 H35 118.6 . . ?
C33 C35 H35 118.6 . . ?
C35 C36 C38 117.3(5) . . ?
C35 C36 H36 121.4 . . ?
C38 C36 H36 121.4 . . ?
C39 C38 C36 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C36 C38 H38 119.1 . . ?
C38 C39 C32 118.1(5) . . ?
C38 C39 C40 122.0(5) . . ?
C32 C39 C40 119.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C41 C42 123.1(4) . . ?
C50 C41 C61 115.6(4) . . ?
C42 C41 C61 121.4(4) . . ?
C47 C42 C43 119.3(4) . . ?
C47 C42 C41 118.8(4) . . ?
C43 C42 C41 122.0(4) . . ?
C44 C43 C42 121.0(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.6(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 121.9(5) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C48 119.6(4) . . ?
C42 C47 C46 117.7(5) . . ?
C48 C47 C46 122.6(5) . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C51 116.6(4) . . ?
C48 C49 C50 120.7(4) . . ?
C51 C49 C50 122.8(4) . . ?
O2 C50 C41 120.6(4) . . ?
O2 C50 C49 123.7(4) . . ?
C41 C50 C49 115.7(5) . . ?
N2 C51 C49 128.3(4) . . ?
N2 C51 H51 115.8 . . ?
C49 C51 H51 115.8 . . ?
C53 C52 C59 122.2(5) . . ?
C53 C52 N2 117.7(5) . . ?
C59 C52 N2 119.9(5) . . ?
C52 C53 C55 117.3(5) . . ?
C52 C53 C54 122.9(5) . . ?
C55 C53 C54 119.8(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 124.4(6) . . ?
C56 C55 H55 117.8 . . ?
C53 C55 H55 117.8 . . ?
C55 C56 C58 115.7(6) . . ?
C55 C56 H56 122.2 . . ?
C58 C56 H56 122.2 . . ?
C59 C58 C56 122.5(6) . . ?
C59 C58 H58 118.8 . . ?
C56 C58 H58 118.8 . . ?
C58 C59 C52 117.8(6) . . ?
C58 C59 C60 119.9(5) . . ?
C52 C59 C60 122.3(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C70 C61 C62 119.8(4) . . ?
C70 C61 C41 122.8(4) . . ?
C62 C61 C41 117.5(4) . . ?
O4 C62 C61 118.5(4) . . ?
O4 C62 C63 122.8(4) . . ?
C61 C62 C63 118.5(4) . . ?
C64 C63 C62 121.5(4) . . ?
C64 C63 C71 116.3(4) . . ?
C62 C63 C71 122.0(4) . . ?
C63 C64 C65 120.2(5) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C70 119.4(5) . . ?
C64 C65 C66 120.0(5) . . ?
C70 C65 C66 120.6(5) . . ?
C67 C66 C65 117.9(7) . . ?
C67 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
C66 C67 C68 122.6(7) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C69 C68 C67 119.6(6) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 121.7(6) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C61 C70 C69 122.2(5) . . ?
C61 C70 C65 120.4(4) . . ?
C69 C70 C65 117.3(5) . . ?
N4 C71 C63 129.4(4) . . ?
N4 C71 H71 115.3 . . ?
C63 C71 H71 115.3 . . ?
C73 C72 C79 121.4(4) . . ?
C73 C72 N4 119.8(4) . . ?
C79 C72 N4 118.8(4) . . ?
C72 C73 C75 117.4(5) . . ?
C72 C73 C74 121.1(5) . . ?
C75 C73 C74 121.5(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C73 123.9(5) . . ?
C76 C75 H75 118.1 . . ?
C73 C75 H75 118.1 . . ?
C75 C76 C78 116.4(4) . . ?
C75 C76 H76 121.8 . . ?
C78 C76 H76 121.8 . . ?
C79 C78 C76 122.6(5) . . ?
C79 C78 H78 118.7 . . ?
C76 C78 H78 118.7 . . ?
C78 C79 C72 118.2(5) . . ?
C78 C79 C80 120.1(5) . . ?
C72 C79 C80 121.6(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C11 N1 C12 119.1(4) . . ?
C11 N1 Co1 121.7(3) . . ?
C12 N1 Co1 119.1(3) . . ?
C51 N2 C52 116.6(4) . . ?
C51 N2 Co1 119.5(3) . . ?
C52 N2 Co1 123.9(3) . . ?
C31 N3 C32 115.9(4) . . ?
C31 N3 Co2 119.9(3) . . ?
C32 N3 Co2 124.2(3) . . ?
C71 N4 C72 116.3(4) . . ?
C71 N4 Co2 118.9(3) . . ?
C72 N4 Co2 124.8(3) . . ?
C2 O1 Co1 127.3(3) . . ?
C50 O2 Co1 125.4(3) . . ?
C30 O3 Co2 127.4(3) . . ?
C62 O4 Co2 125.8(3) . . ?
O1 Co1 O2 116.40(17) . . ?
O1 Co1 N1 95.62(15) . . ?
O2 Co1 N1 115.90(18) . . ?
O1 Co1 N2 117.87(16) . . ?
O2 Co1 N2 95.18(15) . . ?
N1 Co1 N2 117.54(16) . . ?
O4 Co2 O3 122.29(15) . . ?
O4 Co2 N3 110.85(15) . . ?
O3 Co2 N3 93.90(15) . . ?
O4 Co2 N4 93.19(16) . . ?
O3 Co2 N4 121.14(15) . . ?
N3 Co2 N4 117.03(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 O1 178.1(5) . . . . ?
C21 C1 C2 O1 1.8(7) . . . . ?
C10 C1 C2 C3 -1.6(7) . . . . ?
C21 C1 C2 C3 -177.9(5) . . . . ?
O1 C2 C3 C4 -174.9(5) . . . . ?
C1 C2 C3 C4 4.9(8) . . . . ?
O1 C2 C3 C11 2.1(9) . . . . ?
C1 C2 C3 C11 -178.2(5) . . . . ?
C2 C3 C4 C5 -4.2(9) . . . . ?
C11 C3 C4 C5 178.6(6) . . . . ?
C3 C4 C5 C10 0.1(10) . . . . ?
C3 C4 C5 C6 -179.8(6) . . . . ?
C4 C5 C6 C7 178.5(8) . . . . ?
C10 C5 C6 C7 -1.3(11) . . . . ?
C5 C6 C7 C8 0.9(12) . . . . ?
C6 C7 C8 C9 1.1(12) . . . . ?
C7 C8 C9 C10 -2.6(11) . . . . ?
C4 C5 C10 C1 3.2(9) . . . . ?
C6 C5 C10 C1 -176.9(5) . . . . ?
C4 C5 C10 C9 179.9(6) . . . . ?
C6 C5 C10 C9 -0.2(9) . . . . ?
C2 C1 C10 C5 -2.4(8) . . . . ?
C21 C1 C10 C5 173.8(5) . . . . ?
C2 C1 C10 C9 -179.1(5) . . . . ?
C21 C1 C10 C9 -2.9(8) . . . . ?
C8 C9 C10 C5 2.1(10) . . . . ?
C8 C9 C10 C1 178.8(6) . . . . ?
C4 C3 C11 N1 -178.3(5) . . . . ?
C2 C3 C11 N1 4.7(9) . . . . ?
C19 C12 C13 C15 -2.5(8) . . . . ?
N1 C12 C13 C15 179.5(5) . . . . ?
C19 C12 C13 C14 -177.6(6) . . . . ?
N1 C12 C13 C14 4.5(9) . . . . ?
C12 C13 C15 C16 10.6(10) . . . . ?
C14 C13 C15 C16 -174.2(8) . . . . ?
C13 C15 C16 C18 -14.6(12) . . . . ?
C15 C16 C18 C19 10.5(11) . . . . ?
C13 C12 C19 C18 -1.0(8) . . . . ?
N1 C12 C19 C18 176.9(4) . . . . ?
C13 C12 C19 C20 177.9(5) . . . . ?
N1 C12 C19 C20 -4.2(7) . . . . ?
C16 C18 C19 C12 -3.0(8) . . . . ?
C16 C18 C19 C20 178.1(6) . . . . ?
C2 C1 C21 C30 -71.9(6) . . . . ?
C10 C1 C21 C30 111.9(5) . . . . ?
C2 C1 C21 C22 105.3(5) . . . . ?
C10 C1 C21 C22 -70.8(6) . . . . ?
C30 C21 C22 C27 -5.0(6) . . . . ?
C1 C21 C22 C27 177.7(4) . . . . ?
C30 C21 C22 C23 177.0(4) . . . . ?
C1 C21 C22 C23 -0.3(6) . . . . ?
C27 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 C24 178.1(4) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C23 C22 C27 C28 -178.4(4) . . . . ?
C21 C22 C27 C28 3.4(6) . . . . ?
C23 C22 C27 C26 0.2(6) . . . . ?
C21 C22 C27 C26 -177.9(4) . . . . ?
C25 C26 C27 C28 178.9(4) . . . . ?
C25 C26 C27 C22 0.3(7) . . . . ?
C22 C27 C28 C29 0.2(7) . . . . ?
C26 C27 C28 C29 -178.5(4) . . . . ?
C27 C28 C29 C31 177.2(4) . . . . ?
C27 C28 C29 C30 -2.2(7) . . . . ?
C22 C21 C30 O3 179.6(4) . . . . ?
C1 C21 C30 O3 -3.2(6) . . . . ?
C22 C21 C30 C29 2.8(6) . . . . ?
C1 C21 C30 C29 -180.0(4) . . . . ?
C28 C29 C30 O3 -176.1(4) . . . . ?
C31 C29 C30 O3 4.5(7) . . . . ?
C28 C29 C30 C21 0.7(6) . . . . ?
C31 C29 C30 C21 -178.7(4) . . . . ?
C28 C29 C31 N3 -174.9(5) . . . . ?
C30 C29 C31 N3 4.5(7) . . . . ?
C39 C32 C33 C35 -1.7(7) . . . . ?
N3 C32 C33 C35 -177.9(5) . . . . ?
C39 C32 C33 C34 -179.8(5) . . . . ?
N3 C32 C33 C34 4.0(7) . . . . ?
C32 C33 C35 C36 2.4(9) . . . . ?
C34 C33 C35 C36 -179.5(6) . . . . ?
C33 C35 C36 C38 -1.7(9) . . . . ?
C35 C36 C38 C39 0.5(8) . . . . ?
C36 C38 C39 C32 0.1(8) . . . . ?
C36 C38 C39 C40 -179.6(5) . . . . ?
C33 C32 C39 C38 0.5(7) . . . . ?
N3 C32 C39 C38 176.7(4) . . . . ?
C33 C32 C39 C40 -179.7(5) . . . . ?
N3 C32 C39 C40 -3.6(7) . . . . ?
C50 C41 C42 C47 1.4(7) . . . . ?
C61 C41 C42 C47 -178.9(4) . . . . ?
C50 C41 C42 C43 -178.9(5) . . . . ?
C61 C41 C42 C43 0.7(7) . . . . ?
C47 C42 C43 C44 1.9(8) . . . . ?
C41 C42 C43 C44 -177.7(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C46 1.2(9) . . . . ?
C44 C45 C46 C47 -2.7(9) . . . . ?
C43 C42 C47 C48 179.2(5) . . . . ?
C41 C42 C47 C48 -1.2(7) . . . . ?
C43 C42 C47 C46 -3.2(7) . . . . ?
C41 C42 C47 C46 176.5(5) . . . . ?
C45 C46 C47 C42 3.7(8) . . . . ?
C45 C46 C47 C48 -178.7(5) . . . . ?
C42 C47 C48 C49 -1.3(8) . . . . ?
C46 C47 C48 C49 -178.9(5) . . . . ?
C47 C48 C49 C51 -175.8(5) . . . . ?
C47 C48 C49 C50 3.7(8) . . . . ?
C42 C41 C50 O2 -178.3(5) . . . . ?
C61 C41 C50 O2 2.0(7) . . . . ?
C42 C41 C50 C49 0.8(7) . . . . ?
C61 C41 C50 C49 -178.9(4) . . . . ?
C48 C49 C50 O2 175.7(5) . . . . ?
C51 C49 C50 O2 -4.8(8) . . . . ?
C48 C49 C50 C41 -3.3(7) . . . . ?
C51 C49 C50 C41 176.2(5) . . . . ?
C48 C49 C51 N2 -174.9(5) . . . . ?
C50 C49 C51 N2 5.6(8) . . . . ?
C59 C52 C53 C55 3.2(7) . . . . ?
N2 C52 C53 C55 178.9(4) . . . . ?
C59 C52 C53 C54 -177.3(5) . . . . ?
N2 C52 C53 C54 -1.7(7) . . . . ?
C52 C53 C55 C56 -0.1(8) . . . . ?
C54 C53 C55 C56 -179.6(5) . . . . ?
C53 C55 C56 C58 -3.1(8) . . . . ?
C55 C56 C58 C59 3.6(9) . . . . ?
C56 C58 C59 C52 -0.7(8) . . . . ?
C56 C58 C59 C60 -179.8(5) . . . . ?
C53 C52 C59 C58 -2.8(7) . . . . ?
N2 C52 C59 C58 -178.3(5) . . . . ?
C53 C52 C59 C60 176.2(5) . . . . ?
N2 C52 C59 C60 0.7(7) . . . . ?
C50 C41 C61 C70 101.2(6) . . . . ?
C42 C41 C61 C70 -78.5(7) . . . . ?
C50 C41 C61 C62 -77.9(6) . . . . ?
C42 C41 C61 C62 102.4(5) . . . . ?
C70 C61 C62 O4 179.1(5) . . . . ?
C41 C61 C62 O4 -1.8(7) . . . . ?
C70 C61 C62 C63 2.3(7) . . . . ?
C41 C61 C62 C63 -178.6(4) . . . . ?
O4 C62 C63 C64 -179.8(5) . . . . ?
C61 C62 C63 C64 -3.2(7) . . . . ?
O4 C62 C63 C71 -4.4(7) . . . . ?
C61 C62 C63 C71 172.2(5) . . . . ?
C62 C63 C64 C65 0.3(8) . . . . ?
C71 C63 C64 C65 -175.3(5) . . . . ?
C63 C64 C65 C70 3.3(8) . . . . ?
C63 C64 C65 C66 -177.3(6) . . . . ?
C64 C65 C66 C67 178.8(7) . . . . ?
C70 C65 C66 C67 -1.8(10) . . . . ?
C65 C66 C67 C68 4.7(13) . . . . ?
C66 C67 C68 C69 -5.9(14) . . . . ?
C67 C68 C69 C70 4.0(12) . . . . ?
C62 C61 C70 C69 177.6(5) . . . . ?
C41 C61 C70 C69 -1.5(8) . . . . ?
C62 C61 C70 C65 1.3(8) . . . . ?
C41 C61 C70 C65 -177.8(5) . . . . ?
C68 C69 C70 C61 -177.6(6) . . . . ?
C68 C69 C70 C65 -1.2(10) . . . . ?
C64 C65 C70 C61 -4.1(8) . . . . ?
C66 C65 C70 C61 176.5(6) . . . . ?
C64 C65 C70 C69 179.4(5) . . . . ?
C66 C65 C70 C69 0.0(9) . . . . ?
C64 C63 C71 N4 -169.5(5) . . . . ?
C62 C63 C71 N4 14.9(8) . . . . ?
C79 C72 C73 C75 -1.1(7) . . . . ?
N4 C72 C73 C75 179.0(4) . . . . ?
C79 C72 C73 C74 -180.0(4) . . . . ?
N4 C72 C73 C74 0.1(7) . . . . ?
C72 C73 C75 C76 0.4(8) . . . . ?
C74 C73 C75 C76 179.2(5) . . . . ?
C73 C75 C76 C78 -1.2(8) . . . . ?
C75 C76 C78 C79 3.0(7) . . . . ?
C76 C78 C79 C72 -3.7(7) . . . . ?
C76 C78 C79 C80 178.7(5) . . . . ?
C73 C72 C79 C78 2.7(7) . . . . ?
N4 C72 C79 C78 -177.3(4) . . . . ?
C73 C72 C79 C80 -179.7(5) . . . . ?
N4 C72 C79 C80 0.3(7) . . . . ?
C3 C11 N1 C12 -177.5(5) . . . . ?
C3 C11 N1 Co1 -1.8(8) . . . . ?
C19 C12 N1 C11 76.1(6) . . . . ?
C13 C12 N1 C11 -105.9(6) . . . . ?
C19 C12 N1 Co1 -99.7(5) . . . . ?
C13 C12 N1 Co1 78.4(5) . . . . ?
C49 C51 N2 C52 -169.9(5) . . . . ?
C49 C51 N2 Co1 11.0(7) . . . . ?
C53 C52 N2 C51 76.5(6) . . . . ?
C59 C52 N2 C51 -107.8(5) . . . . ?
C53 C52 N2 Co1 -104.5(4) . . . . ?
C59 C52 N2 Co1 71.3(5) . . . . ?
C29 C31 N3 C32 -178.1(4) . . . . ?
C29 C31 N3 Co2 2.6(6) . . . . ?
C33 C32 N3 C31 80.8(5) . . . . ?
C39 C32 N3 C31 -95.4(5) . . . . ?
C33 C32 N3 Co2 -99.9(5) . . . . ?
C39 C32 N3 Co2 83.8(5) . . . . ?
C63 C71 N4 C72 -176.8(5) . . . . ?
C63 C71 N4 Co2 2.2(7) . . . . ?
C73 C72 N4 C71 -110.1(5) . . . . ?
C79 C72 N4 C71 69.9(6) . . . . ?
C73 C72 N4 Co2 71.0(5) . . . . ?
C79 C72 N4 Co2 -108.9(4) . . . . ?
C1 C2 O1 Co1 169.4(3) . . . . ?
C3 C2 O1 Co1 -10.8(7) . . . . ?
C41 C50 O2 Co1 165.0(4) . . . . ?
C49 C50 O2 Co1 -14.0(8) . . . . ?
C21 C30 O3 Co2 162.9(3) . . . . ?
C29 C30 O3 Co2 -20.5(6) . . . . ?
C61 C62 O4 Co2 160.7(4) . . . . ?
C63 C62 O4 Co2 -22.7(7) . . . . ?
C2 O1 Co1 O2 -111.8(4) . . . . ?
C2 O1 Co1 N1 10.8(4) . . . . ?
C2 O1 Co1 N2 136.0(4) . . . . ?
C50 O2 Co1 O1 -101.2(4) . . . . ?
C50 O2 Co1 N1 147.6(4) . . . . ?
C50 O2 Co1 N2 23.5(5) . . . . ?
C11 N1 Co1 O1 -4.3(4) . . . . ?
C12 N1 Co1 O1 171.4(4) . . . . ?
C11 N1 Co1 O2 118.7(4) . . . . ?
C12 N1 Co1 O2 -65.6(4) . . . . ?
C11 N1 Co1 N2 -129.8(4) . . . . ?
C12 N1 Co1 N2 45.9(4) . . . . ?
C51 N2 Co1 O1 102.3(4) . . . . ?
C52 N2 Co1 O1 -76.7(4) . . . . ?
C51 N2 Co1 O2 -21.2(4) . . . . ?
C52 N2 Co1 O2 159.7(4) . . . . ?
C51 N2 Co1 N1 -144.1(4) . . . . ?
C52 N2 Co1 N1 36.9(4) . . . . ?
C62 O4 Co2 O3 -99.8(4) . . . . ?
C62 O4 Co2 N3 151.2(4) . . . . ?
C62 O4 Co2 N4 30.6(4) . . . . ?
C30 O3 Co2 O4 -95.9(4) . . . . ?
C30 O3 Co2 N3 21.8(4) . . . . ?
C30 O3 Co2 N4 146.8(3) . . . . ?
C31 N3 Co2 O4 114.7(3) . . . . ?
C32 N3 Co2 O4 -64.5(4) . . . . ?
C31 N3 Co2 O3 -12.1(3) . . . . ?
C32 N3 Co2 O3 168.7(3) . . . . ?
C31 N3 Co2 N4 -140.2(3) . . . . ?
C32 N3 Co2 N4 40.6(4) . . . . ?
C71 N4 Co2 O4 -19.7(4) . . . . ?
C72 N4 Co2 O4 159.1(4) . . . . ?
C71 N4 Co2 O3 111.5(4) . . . . ?
C72 N4 Co2 O3 -69.7(4) . . . . ?
C71 N4 Co2 N3 -135.1(3) . . . . ?
C72 N4 Co2 N3 43.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.151

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.092 1.000 878 233 ' '
2 0.319 0.112 0.329 16 5 ' '
3 0.681 0.612 0.671 16 5 ' '
_platon_squeeze_details          ?

