# 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 2023

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 978972'
_audit_update_record             
;
2013-12-29 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H87 Co2 N5 O4'
_chemical_formula_sum            'C78 H87 Co2 N5 O4'
_chemical_formula_weight         1276.39

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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   14.022(9)
_cell_length_b                   16.557(10)
_cell_length_c                   16.724(11)
_cell_angle_alpha                105.310(8)
_cell_angle_beta                 108.728(5)
_cell_angle_gamma                100.126(5)
_cell_volume                     3399(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5833
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28449
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11853
_reflns_number_gt                9362
_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)+(0.0340P)²+30.4548P] 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         11853
_refine_ls_number_parameters     803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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 0.37268(6) 0.23448(5) 0.09129(5) 0.0136(2) Uani 1 1 d . . .
Co2 Co 0.65608(6) 0.24200(5) 0.38531(5) 0.0126(2) Uani 1 1 d . . .
O1 O 0.3555(3) 0.1467(3) 0.1456(3) 0.0169(9) Uani 1 1 d . . .
O2 O 0.5066(3) 0.3184(3) 0.1589(3) 0.0177(9) Uani 1 1 d . . .
O3 O 0.5175(3) 0.1642(3) 0.3221(3) 0.0173(9) Uani 1 1 d . . .
O4 O 0.6695(3) 0.3194(3) 0.3191(3) 0.0162(9) Uani 1 1 d . . .
N1 N 0.2465(4) 0.2735(3) 0.0967(3) 0.0144(11) Uani 1 1 d . . .
N2 N 0.3960(4) 0.1956(3) -0.0226(3) 0.0150(11) Uani 1 1 d . . .
N3 N 0.6909(4) 0.3352(3) 0.5037(3) 0.0139(11) Uani 1 1 d . . .
N4 N 0.7333(4) 0.1517(3) 0.3779(3) 0.0154(11) Uani 1 1 d . . .
N5 N 0.2836(6) 0.4066(5) 0.3236(5) 0.055(2) Uani 1 1 d . . .
C1 C 0.1999(5) 0.3324(4) 0.0545(4) 0.0160(13) Uani 1 1 d . . .
C2 C 0.2584(5) 0.4181(4) 0.0767(5) 0.0228(15) Uani 1 1 d . . .
C3 C 0.2085(5) 0.4719(5) 0.0370(5) 0.0289(17) Uani 1 1 d . . .
H3 H 0.2470 0.5305 0.0511 0.035 Uiso 1 1 calc R . .
C4 C 0.1037(6) 0.4416(5) -0.0227(5) 0.0327(18) Uani 1 1 d . . .
H4 H 0.0707 0.4794 -0.0480 0.039 Uiso 1 1 calc R . .
C5 C 0.0485(5) 0.3555(5) -0.0445(5) 0.0286(17) Uani 1 1 d . . .
H5 H -0.0230 0.3350 -0.0850 0.034 Uiso 1 1 calc R . .
C6 C 0.0943(5) 0.2985(4) -0.0091(4) 0.0209(14) Uani 1 1 d . . .
C7 C 0.3729(5) 0.4557(4) 0.1415(5) 0.0214(15) Uani 1 1 d . . .
H7 H 0.3930 0.4113 0.1690 0.026 Uiso 1 1 calc R . .
C8 C 0.3912(6) 0.5394(5) 0.2177(5) 0.0366(19) Uani 1 1 d . . .
H8A H 0.4656 0.5609 0.2579 0.055 Uiso 1 1 calc R . .
H8B H 0.3484 0.5270 0.2515 0.055 Uiso 1 1 calc R . .
H8C H 0.3714 0.5839 0.1923 0.055 Uiso 1 1 calc R . .
C9 C 0.4438(5) 0.4729(5) 0.0910(5) 0.0271(16) Uani 1 1 d . . .
H9A H 0.5172 0.4967 0.1336 0.041 Uiso 1 1 calc R . .
H9B H 0.4241 0.5149 0.0618 0.041 Uiso 1 1 calc R . .
H9C H 0.4354 0.4180 0.0454 0.041 Uiso 1 1 calc R . .
C10 C 0.0285(5) 0.2039(4) -0.0398(5) 0.0246(15) Uani 1 1 d . . .
H10 H 0.0741 0.1711 -0.0109 0.030 Uiso 1 1 calc R . .
C11 C -0.0098(6) 0.1610(5) -0.1432(5) 0.0378(19) Uani 1 1 d . . .
H11A H 0.0510 0.1651 -0.1604 0.057 Uiso 1 1 calc R . .
H11B H -0.0561 0.1914 -0.1729 0.057 Uiso 1 1 calc R . .
H11C H -0.0483 0.0994 -0.1617 0.057 Uiso 1 1 calc R . .
C12 C -0.0646(6) 0.1972(6) -0.0117(6) 0.048(2) Uani 1 1 d . . .
H12A H -0.1046 0.1357 -0.0322 0.072 Uiso 1 1 calc R . .
H12B H -0.1100 0.2296 -0.0389 0.072 Uiso 1 1 calc R . .
H12C H -0.0394 0.2221 0.0539 0.072 Uiso 1 1 calc R . .
C13 C 0.3118(4) 0.1412(4) -0.1066(4) 0.0139(12) Uani 1 1 d . . .
C14 C 0.2695(5) 0.0517(4) -0.1216(4) 0.0203(14) Uani 1 1 d . . .
C15 C 0.1855(6) 0.0030(4) -0.2018(5) 0.0262(16) Uani 1 1 d . . .
H15 H 0.1555 -0.0570 -0.2131 0.031 Uiso 1 1 calc R . .
C16 C 0.1439(5) 0.0395(5) -0.2660(5) 0.0261(16) Uani 1 1 d . . .
H16 H 0.0851 0.0049 -0.3198 0.031 Uiso 1 1 calc R . .
C17 C 0.1880(5) 0.1261(5) -0.2520(4) 0.0255(16) Uani 1 1 d . . .
H17 H 0.1607 0.1500 -0.2974 0.031 Uiso 1 1 calc R . .
C18 C 0.2720(5) 0.1790(4) -0.1721(4) 0.0200(14) Uani 1 1 d . . .
C19 C 0.3163(6) 0.0092(4) -0.0548(5) 0.0297(17) Uani 1 1 d . . .
H19 H 0.3709 0.0561 0.0003 0.036 Uiso 1 1 calc R . .
C20 C 0.2355(7) -0.0369(6) -0.0274(5) 0.049(3) Uani 1 1 d . . .
H20A H 0.2695 -0.0632 0.0160 0.074 Uiso 1 1 calc R . .
H20B H 0.1803 -0.0827 -0.0806 0.074 Uiso 1 1 calc R . .
H20C H 0.2044 0.0054 0.0003 0.074 Uiso 1 1 calc R . .
C21 C 0.3722(8) -0.0557(5) -0.0945(5) 0.044(2) Uani 1 1 d . . .
H21A H 0.4027 -0.0829 -0.0507 0.066 Uiso 1 1 calc R . .
H21B H 0.4280 -0.0237 -0.1072 0.066 Uiso 1 1 calc R . .
H21C H 0.3208 -0.1011 -0.1501 0.066 Uiso 1 1 calc R . .
C22 C 0.3163(5) 0.2742(4) -0.1592(5) 0.0236(15) Uani 1 1 d . . .
H22 H 0.3698 0.3032 -0.0963 0.028 Uiso 1 1 calc R . .
C23 C 0.2335(6) 0.3233(5) -0.1717(5) 0.0333(18) Uani 1 1 d . . .
H23A H 0.1979 0.3185 -0.1307 0.050 Uiso 1 1 calc R . .
H23B H 0.1820 0.2980 -0.2339 0.050 Uiso 1 1 calc R . .
H23C H 0.2674 0.3850 -0.1585 0.050 Uiso 1 1 calc R . .
C24 C 0.3720(6) 0.2827(5) -0.2235(5) 0.0280(16) Uani 1 1 d . . .
H24A H 0.4260 0.2518 -0.2154 0.042 Uiso 1 1 calc R . .
H24B H 0.4049 0.3445 -0.2104 0.042 Uiso 1 1 calc R . .
H24C H 0.3206 0.2571 -0.2858 0.042 Uiso 1 1 calc R . .
C25 C 0.7090(5) 0.3191(4) 0.5877(4) 0.0155(13) Uani 1 1 d . . .
C26 C 0.8091(5) 0.3596(4) 0.6592(4) 0.0164(13) Uani 1 1 d . . .
C27 C 0.8229(5) 0.3433(4) 0.7395(5) 0.0226(15) Uani 1 1 d . . .
H27 H 0.8883 0.3707 0.7891 0.027 Uiso 1 1 calc R . .
C28 C 0.7435(6) 0.2882(4) 0.7481(5) 0.0257(15) Uani 1 1 d . . .
H28 H 0.7549 0.2774 0.8030 0.031 Uiso 1 1 calc R . .
C29 C 0.6475(5) 0.2489(4) 0.6770(4) 0.0218(14) Uani 1 1 d . . .
H29 H 0.5936 0.2110 0.6838 0.026 Uiso 1 1 calc R . .
C30 C 0.6277(5) 0.2632(4) 0.5960(4) 0.0168(13) Uani 1 1 d . . .
C31 C 0.9025(5) 0.4180(4) 0.6535(4) 0.0214(14) Uani 1 1 d . . .
H31 H 0.8786 0.4247 0.5931 0.026 Uiso 1 1 calc R . .
C32 C 0.9919(5) 0.3753(5) 0.6614(5) 0.0297(17) Uani 1 1 d . . .
H32A H 1.0508 0.4134 0.6572 0.045 Uiso 1 1 calc R . .
H32B H 0.9670 0.3188 0.6125 0.045 Uiso 1 1 calc R . .
H32C H 1.0153 0.3662 0.7193 0.045 Uiso 1 1 calc R . .
C33 C 0.9395(5) 0.5091(4) 0.7249(5) 0.0270(16) Uani 1 1 d . . .
H33A H 0.8806 0.5347 0.7180 0.040 Uiso 1 1 calc R . .
H33B H 0.9962 0.5465 0.7175 0.040 Uiso 1 1 calc R . .
H33C H 0.9653 0.5045 0.7849 0.040 Uiso 1 1 calc R . .
C34 C 0.5182(5) 0.2194(4) 0.5218(4) 0.0187(14) Uani 1 1 d . . .
H34 H 0.5197 0.2319 0.4668 0.022 Uiso 1 1 calc R . .
C35 C 0.4352(6) 0.2566(5) 0.5471(5) 0.0347(18) Uani 1 1 d . . .
H35A H 0.3662 0.2275 0.4979 0.052 Uiso 1 1 calc R . .
H35B H 0.4529 0.3194 0.5576 0.052 Uiso 1 1 calc R . .
H35C H 0.4333 0.2466 0.6018 0.052 Uiso 1 1 calc R . .
C36 C 0.4895(6) 0.1196(5) 0.4984(5) 0.0299(17) Uani 1 1 d . . .
H36A H 0.4192 0.0928 0.4506 0.045 Uiso 1 1 calc R . .
H36B H 0.4903 0.1054 0.5518 0.045 Uiso 1 1 calc R . .
H36C H 0.5407 0.0970 0.4777 0.045 Uiso 1 1 calc R . .
C37 C 0.8455(5) 0.1659(4) 0.4250(4) 0.0161(13) Uani 1 1 d . . .
C38 C 0.9181(5) 0.2199(4) 0.4066(5) 0.0200(14) Uani 1 1 d . . .
C39 C 1.0251(5) 0.2265(4) 0.4493(5) 0.0265(16) Uani 1 1 d . . .
H39 H 1.0760 0.2614 0.4367 0.032 Uiso 1 1 calc R . .
C40 C 1.0579(5) 0.1839(5) 0.5089(5) 0.0304(18) Uani 1 1 d . . .
H40 H 1.1304 0.1891 0.5366 0.037 Uiso 1 1 calc R . .
C41 C 0.9838(5) 0.1326(4) 0.5286(5) 0.0261(16) Uani 1 1 d . . .
H41 H 1.0064 0.1035 0.5700 0.031 Uiso 1 1 calc R . .
C42 C 0.8779(5) 0.1244(4) 0.4879(5) 0.0206(14) Uani 1 1 d . . .
C43 C 0.8018(5) 0.0752(4) 0.5203(4) 0.0228(15) Uani 1 1 d . . .
H43 H 0.7295 0.0774 0.4871 0.027 Uiso 1 1 calc R . .
C44 C 0.7999(6) -0.0202(4) 0.4996(5) 0.0275(16) Uani 1 1 d . . .
H44A H 0.7812 -0.0478 0.4350 0.041 Uiso 1 1 calc R . .
H44B H 0.7479 -0.0502 0.5175 0.041 Uiso 1 1 calc R . .
H44C H 0.8695 -0.0242 0.5330 0.041 Uiso 1 1 calc R . .
C45 C 0.8297(7) 0.1192(5) 0.6195(5) 0.0334(18) Uani 1 1 d . . .
H45A H 0.8295 0.1804 0.6315 0.050 Uiso 1 1 calc R . .
H45B H 0.8997 0.1166 0.6537 0.050 Uiso 1 1 calc R . .
H45C H 0.7780 0.0892 0.6377 0.050 Uiso 1 1 calc R . .
C46 C 0.8881(5) 0.2722(4) 0.3457(4) 0.0200(14) Uani 1 1 d . . .
H46 H 0.8099 0.2522 0.3132 0.024 Uiso 1 1 calc R . .
C47 C 0.9202(5) 0.3696(4) 0.4028(5) 0.0236(15) Uani 1 1 d . . .
H47A H 0.9003 0.4035 0.3634 0.035 Uiso 1 1 calc R . .
H47B H 0.9964 0.3901 0.4368 0.035 Uiso 1 1 calc R . .
H47C H 0.8843 0.3773 0.4447 0.035 Uiso 1 1 calc R . .
C48 C 0.9378(5) 0.2616(4) 0.2750(5) 0.0248(15) Uani 1 1 d . . .
H48A H 0.9148 0.2966 0.2375 0.037 Uiso 1 1 calc R . .
H48B H 0.9157 0.2000 0.2372 0.037 Uiso 1 1 calc R . .
H48C H 1.0145 0.2816 0.3055 0.037 Uiso 1 1 calc R . .
C49 C 0.1972(5) 0.2451(4) 0.1434(4) 0.0174(14) Uani 1 1 d . . .
H49 H 0.1424 0.2696 0.1493 0.021 Uiso 1 1 calc R . .
C50 C 0.2160(5) 0.1816(4) 0.1864(4) 0.0154(13) Uani 1 1 d . . .
C51 C 0.1483(5) 0.1655(4) 0.2307(5) 0.0240(15) Uani 1 1 d . . .
H51 H 0.0966 0.1959 0.2293 0.029 Uiso 1 1 calc R . .
C52 C 0.1551(5) 0.1070(5) 0.2760(5) 0.0258(16) Uani 1 1 d . . .
H52 H 0.1086 0.0959 0.3049 0.031 Uiso 1 1 calc R . .
C53 C 0.2335(5) 0.0642(4) 0.2777(4) 0.0189(14) Uani 1 1 d . . .
H53 H 0.2401 0.0243 0.3095 0.023 Uiso 1 1 calc R . .
C54 C 0.3005(5) 0.0776(4) 0.2354(4) 0.0161(13) Uani 1 1 d . . .
C55 C 0.2923(5) 0.1366(4) 0.1860(4) 0.0165(13) Uani 1 1 d . . .
C56 C 0.3823(5) 0.0310(4) 0.2404(4) 0.0150(13) Uani 1 1 d . . .
C57 C 0.3552(5) -0.0601(4) 0.2052(4) 0.0198(14) Uani 1 1 d . . .
H57 H 0.2829 -0.0920 0.1767 0.024 Uiso 1 1 calc R . .
C58 C 0.4301(5) -0.1065(4) 0.2102(4) 0.0200(14) Uani 1 1 d . . .
H58 H 0.4087 -0.1685 0.1859 0.024 Uiso 1 1 calc R . .
C59 C 0.5340(5) -0.0618(4) 0.2504(4) 0.0188(14) Uani 1 1 d . . .
H59 H 0.5846 -0.0933 0.2529 0.023 Uiso 1 1 calc R . .
C60 C 0.5692(5) 0.0321(4) 0.2891(4) 0.0166(13) Uani 1 1 d . . .
C61 C 0.4917(5) 0.0779(4) 0.2840(4) 0.0148(13) Uani 1 1 d . . .
C62 C 0.6793(5) 0.0697(4) 0.3330(4) 0.0151(13) Uani 1 1 d . . .
H62 H 0.7199 0.0297 0.3294 0.018 Uiso 1 1 calc R . .
C63 C 0.4893(5) 0.2214(4) -0.0228(4) 0.0181(14) Uani 1 1 d . . .
H63 H 0.4967 0.1959 -0.0777 0.022 Uiso 1 1 calc R . .
C64 C 0.5815(5) 0.2828(4) 0.0480(4) 0.0173(13) Uani 1 1 d . . .
C65 C 0.6715(5) 0.3009(5) 0.0262(4) 0.0241(15) Uani 1 1 d . . .
H65 H 0.6689 0.2679 -0.0307 0.029 Uiso 1 1 calc R . .
C66 C 0.7613(5) 0.3648(5) 0.0859(5) 0.0263(16) Uani 1 1 d . . .
H66 H 0.8205 0.3762 0.0703 0.032 Uiso 1 1 calc R . .
C67 C 0.7657(5) 0.4133(4) 0.1700(4) 0.0200(14) Uani 1 1 d . . .
H67 H 0.8282 0.4580 0.2108 0.024 Uiso 1 1 calc R . .
C68 C 0.6799(5) 0.3974(4) 0.1956(4) 0.0154(13) Uani 1 1 d . . .
C69 C 0.5872(5) 0.3310(4) 0.1347(4) 0.0149(13) Uani 1 1 d . . .
C70 C 0.6913(4) 0.4482(4) 0.2877(4) 0.0149(13) Uani 1 1 d . . .
C71 C 0.7105(5) 0.5375(4) 0.3159(4) 0.0195(14) Uani 1 1 d . . .
H71 H 0.7138 0.5667 0.2746 0.023 Uiso 1 1 calc R . .
C72 C 0.7253(5) 0.5869(4) 0.4034(4) 0.0179(13) Uani 1 1 d . . .
H72 H 0.7382 0.6485 0.4211 0.021 Uiso 1 1 calc R . .
C73 C 0.7209(5) 0.5447(4) 0.4631(4) 0.0198(14) Uani 1 1 d . . .
H73 H 0.7309 0.5777 0.5225 0.024 Uiso 1 1 calc R . .
C74 C 0.7016(4) 0.4523(4) 0.4376(4) 0.0125(12) Uani 1 1 d . . .
C75 C 0.6862(4) 0.4028(4) 0.3482(4) 0.0134(12) Uani 1 1 d . . .
C76 C 0.7043(5) 0.4160(4) 0.5071(4) 0.0156(13) Uani 1 1 d . . .
H76 H 0.7179 0.4572 0.5640 0.019 Uiso 1 1 calc R . .
C77 C 0.4385(5) 0.3383(5) 0.3442(5) 0.0357(19) Uani 1 1 d . . .
H77A H 0.4128 0.2768 0.3373 0.054 Uiso 1 1 calc R . .
H77B H 0.4938 0.3695 0.4041 0.054 Uiso 1 1 calc R . .
H77C H 0.4670 0.3419 0.2984 0.054 Uiso 1 1 calc R . .
C78 C 0.3535(6) 0.3771(5) 0.3334(5) 0.0302(17) 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
Co1 O2 1.903(4) . ?
Co1 O1 1.926(4) . ?
Co1 N2 1.994(5) . ?
Co1 N1 2.008(5) . ?
Co2 O3 1.907(4) . ?
Co2 O4 1.924(5) . ?
Co2 N4 1.996(5) . ?
Co2 N3 2.010(5) . ?
O1 C55 1.289(7) . ?
O2 C69 1.320(7) . ?
O3 C61 1.330(7) . ?
O4 C75 1.287(7) . ?
N1 C49 1.317(8) . ?
N1 C1 1.471(8) . ?
N2 C63 1.305(8) . ?
N2 C13 1.440(8) . ?
N3 C76 1.302(8) . ?
N3 C25 1.449(8) . ?
N4 C62 1.309(8) . ?
N4 C37 1.458(8) . ?
N5 C78 1.155(10) . ?
C1 C2 1.394(9) . ?
C1 C6 1.422(9) . ?
C2 C3 1.398(9) . ?
C2 C7 1.522(9) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(10) . ?
C5 H5 0.9500 . ?
C6 C10 1.528(9) . ?
C7 C8 1.529(9) . ?
C7 C9 1.533(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.519(11) . ?
C10 C11 1.551(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.412(9) . ?
C13 C14 1.417(9) . ?
C14 C15 1.385(9) . ?
C14 C19 1.511(10) . ?
C15 C16 1.387(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(9) . ?
C17 H17 0.9500 . ?
C18 C22 1.518(9) . ?
C19 C20 1.514(10) . ?
C19 C21 1.569(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.522(10) . ?
C22 C24 1.539(10) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.405(9) . ?
C25 C26 1.420(9) . ?
C26 C27 1.399(9) . ?
C26 C31 1.530(9) . ?
C27 C28 1.382(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(9) . ?
C29 H29 0.9500 . ?
C30 C34 1.527(9) . ?
C31 C32 1.531(10) . ?
C31 C33 1.532(9) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(9) . ?
C34 C36 1.539(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.399(9) . ?
C37 C42 1.405(9) . ?
C38 C39 1.410(9) . ?
C38 C46 1.510(9) . ?
C39 C40 1.377(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.547(9) . ?
C43 C45 1.510(9) . ?
C43 C44 1.520(9) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.541(9) . ?
C46 C47 1.541(9) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.439(9) . ?
C49 H49 0.9500 . ?
C50 C55 1.407(9) . ?
C50 C51 1.410(9) . ?
C51 C52 1.376(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.434(9) . ?
C54 C56 1.483(8) . ?
C56 C57 1.398(9) . ?
C56 C61 1.432(8) . ?
C57 C58 1.401(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.360(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.439(8) . ?
C59 H59 0.9500 . ?
C60 C62 1.415(9) . ?
C60 C61 1.424(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.424(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.426(9) . ?
C64 C69 1.428(9) . ?
C65 C66 1.367(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.408(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(8) . ?
C68 C70 1.488(8) . ?
C70 C71 1.375(9) . ?
C70 C75 1.421(9) . ?
C71 C72 1.403(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.425(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.429(8) . ?
C74 C76 1.435(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.435(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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
O2 Co1 O1 110.16(19) . . ?
O2 Co1 N2 95.8(2) . . ?
O1 Co1 N2 115.21(19) . . ?
O2 Co1 N1 117.1(2) . . ?
O1 Co1 N1 96.75(19) . . ?
N2 Co1 N1 122.6(2) . . ?
O3 Co2 O4 105.97(18) . . ?
O3 Co2 N4 97.3(2) . . ?
O4 Co2 N4 117.49(19) . . ?
O3 Co2 N3 119.48(19) . . ?
O4 Co2 N3 96.70(19) . . ?
N4 Co2 N3 120.3(2) . . ?
C55 O1 Co1 125.6(4) . . ?
C69 O2 Co1 127.5(4) . . ?
C61 O3 Co2 126.6(4) . . ?
C75 O4 Co2 126.4(4) . . ?
C49 N1 C1 113.6(5) . . ?
C49 N1 Co1 118.5(4) . . ?
C1 N1 Co1 127.9(4) . . ?
C63 N2 C13 118.0(5) . . ?
C63 N2 Co1 119.9(4) . . ?
C13 N2 Co1 122.1(4) . . ?
C76 N3 C25 117.2(5) . . ?
C76 N3 Co2 118.5(4) . . ?
C25 N3 Co2 124.1(4) . . ?
C62 N4 C37 114.7(5) . . ?
C62 N4 Co2 118.6(4) . . ?
C37 N4 Co2 126.4(4) . . ?
C2 C1 C6 121.8(6) . . ?
C2 C1 N1 120.5(5) . . ?
C6 C1 N1 117.7(5) . . ?
C1 C2 C3 117.8(6) . . ?
C1 C2 C7 123.4(6) . . ?
C3 C2 C7 118.8(6) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 122.0(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.6(6) . . ?
C5 C6 C10 118.4(6) . . ?
C1 C6 C10 124.0(6) . . ?
C2 C7 C8 112.3(6) . . ?
C2 C7 C9 110.5(6) . . ?
C8 C7 C9 110.1(6) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 111.8(6) . . ?
C12 C10 C11 110.2(6) . . ?
C6 C10 C11 110.2(6) . . ?
C12 C10 H10 108.2 . . ?
C6 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.4(6) . . ?
C18 C13 N2 118.9(5) . . ?
C14 C13 N2 119.8(5) . . ?
C15 C14 C13 117.7(6) . . ?
C15 C14 C19 120.5(6) . . ?
C13 C14 C19 121.8(6) . . ?
C14 C15 C16 121.7(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.2(6) . . ?
C17 C18 C22 118.9(6) . . ?
C13 C18 C22 122.9(6) . . ?
C14 C19 C20 112.5(7) . . ?
C14 C19 C21 109.8(6) . . ?
C20 C19 C21 110.7(7) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 113.2(6) . . ?
C18 C22 C24 111.1(6) . . ?
C23 C22 C24 109.0(6) . . ?
C18 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.7(6) . . ?
C30 C25 N3 119.3(5) . . ?
C26 C25 N3 119.0(5) . . ?
C27 C26 C25 117.2(6) . . ?
C27 C26 C31 118.3(6) . . ?
C25 C26 C31 124.5(6) . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 117.9(6) . . ?
C29 C30 C34 118.3(6) . . ?
C25 C30 C34 123.7(6) . . ?
C32 C31 C26 110.7(6) . . ?
C32 C31 C33 111.5(5) . . ?
C26 C31 C33 110.8(6) . . ?
C32 C31 H31 107.9 . . ?
C26 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.6(5) . . ?
C30 C34 C36 110.8(5) . . ?
C35 C34 C36 111.2(6) . . ?
C30 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 121.6(6) . . ?
C38 C37 N4 119.7(6) . . ?
C42 C37 N4 118.7(6) . . ?
C37 C38 C39 117.3(6) . . ?
C37 C38 C46 123.7(6) . . ?
C39 C38 C46 119.0(6) . . ?
C40 C39 C38 121.7(7) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.8(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 119.2(6) . . ?
C41 C42 C43 117.5(6) . . ?
C37 C42 C43 123.1(6) . . ?
C45 C43 C44 110.6(6) . . ?
C45 C43 C42 110.9(6) . . ?
C44 C43 C42 111.5(6) . . ?
C45 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C42 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 C48 113.6(6) . . ?
C38 C46 C47 109.5(5) . . ?
C48 C46 C47 109.1(5) . . ?
C38 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 128.1(6) . . ?
N1 C49 H49 116.0 . . ?
C50 C49 H49 116.0 . . ?
C55 C50 C51 120.6(6) . . ?
C55 C50 C49 125.8(6) . . ?
C51 C50 C49 113.6(6) . . ?
C52 C51 C50 121.7(6) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 117.6(6) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 H52 121.2 . . ?
C54 C53 C52 122.6(6) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 C56 120.1(6) . . ?
C55 C54 C56 119.6(6) . . ?
O1 C55 C50 124.1(6) . . ?
O1 C55 C54 118.8(6) . . ?
C50 C55 C54 117.1(6) . . ?
C57 C56 C61 117.8(6) . . ?
C57 C56 C54 121.1(5) . . ?
C61 C56 C54 121.0(5) . . ?
C56 C57 C58 122.8(6) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 H57 118.6 . . ?
C59 C58 C57 119.3(6) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 121.8(6) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C62 C60 C61 126.1(6) . . ?
C62 C60 C59 115.8(6) . . ?
C61 C60 C59 118.0(6) . . ?
O3 C61 C60 121.8(5) . . ?
O3 C61 C56 117.9(5) . . ?
C60 C61 C56 120.3(5) . . ?
N4 C62 C60 129.5(6) . . ?
N4 C62 H62 115.2 . . ?
C60 C62 H62 115.2 . . ?
N2 C63 C64 128.7(6) . . ?
N2 C63 H63 115.6 . . ?
C64 C63 H63 115.6 . . ?
C63 C64 C65 115.9(6) . . ?
C63 C64 C69 125.0(6) . . ?
C65 C64 C69 119.0(6) . . ?
C66 C65 C64 121.1(6) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 119.7(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 121.6(6) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C67 C68 C69 119.0(6) . . ?
C67 C68 C70 119.0(5) . . ?
C69 C68 C70 122.0(5) . . ?
O2 C69 C68 118.2(6) . . ?
O2 C69 C64 122.1(5) . . ?
C68 C69 C64 119.6(5) . . ?
C71 C70 C75 120.1(6) . . ?
C71 C70 C68 121.4(6) . . ?
C75 C70 C68 118.5(5) . . ?
C70 C71 C72 122.3(6) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C73 C72 C71 118.8(6) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C72 C73 C74 121.2(6) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 119.3(5) . . ?
C73 C74 C76 116.2(6) . . ?
C75 C74 C76 124.4(5) . . ?
O4 C75 C70 117.8(6) . . ?
O4 C75 C74 124.0(6) . . ?
C70 C75 C74 118.3(5) . . ?
N3 C76 C74 129.7(6) . . ?
N3 C76 H76 115.1 . . ?
C74 C76 H76 115.1 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 C77 178.5(9) . . ?

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
O2 Co1 O1 C55 110.4(5) . . . . ?
N2 Co1 O1 C55 -142.7(4) . . . . ?
N1 Co1 O1 C55 -11.8(5) . . . . ?
O1 Co1 O2 C69 111.1(5) . . . . ?
N2 Co1 O2 C69 -8.5(5) . . . . ?
N1 Co1 O2 C69 -139.8(5) . . . . ?
O4 Co2 O3 C61 118.3(5) . . . . ?
N4 Co2 O3 C61 -3.0(5) . . . . ?
N3 Co2 O3 C61 -134.1(5) . . . . ?
O3 Co2 O4 C75 117.9(5) . . . . ?
N4 Co2 O4 C75 -134.7(4) . . . . ?
N3 Co2 O4 C75 -5.4(5) . . . . ?
O2 Co1 N1 C49 -106.7(4) . . . . ?
O1 Co1 N1 C49 10.0(5) . . . . ?
N2 Co1 N1 C49 135.8(4) . . . . ?
O2 Co1 N1 C1 72.8(5) . . . . ?
O1 Co1 N1 C1 -170.4(5) . . . . ?
N2 Co1 N1 C1 -44.6(5) . . . . ?
O2 Co1 N2 C63 9.6(5) . . . . ?
O1 Co1 N2 C63 -105.9(5) . . . . ?
N1 Co1 N2 C63 137.0(5) . . . . ?
O2 Co1 N2 C13 -168.5(4) . . . . ?
O1 Co1 N2 C13 76.0(5) . . . . ?
N1 Co1 N2 C13 -41.1(5) . . . . ?
O3 Co2 N3 C76 -107.6(4) . . . . ?
O4 Co2 N3 C76 5.0(5) . . . . ?
N4 Co2 N3 C76 132.4(4) . . . . ?
O3 Co2 N3 C25 76.7(5) . . . . ?
O4 Co2 N3 C25 -170.7(4) . . . . ?
N4 Co2 N3 C25 -43.3(5) . . . . ?
O3 Co2 N4 C62 3.1(5) . . . . ?
O4 Co2 N4 C62 -109.2(5) . . . . ?
N3 Co2 N4 C62 133.6(4) . . . . ?
O3 Co2 N4 C37 -170.6(5) . . . . ?
O4 Co2 N4 C37 77.1(5) . . . . ?
N3 Co2 N4 C37 -40.1(6) . . . . ?
C49 N1 C1 C2 118.9(7) . . . . ?
Co1 N1 C1 C2 -60.6(8) . . . . ?
C49 N1 C1 C6 -61.2(7) . . . . ?
Co1 N1 C1 C6 119.2(5) . . . . ?
C6 C1 C2 C3 2.5(10) . . . . ?
N1 C1 C2 C3 -177.6(6) . . . . ?
C6 C1 C2 C7 -177.4(6) . . . . ?
N1 C1 C2 C7 2.5(10) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
C7 C2 C3 C4 -179.8(7) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C5 C6 C1 2.9(11) . . . . ?
C4 C5 C6 C10 -177.7(7) . . . . ?
C2 C1 C6 C5 -4.1(10) . . . . ?
N1 C1 C6 C5 176.0(6) . . . . ?
C2 C1 C6 C10 176.6(6) . . . . ?
N1 C1 C6 C10 -3.3(9) . . . . ?
C1 C2 C7 C8 -125.8(7) . . . . ?
C3 C2 C7 C8 54.3(9) . . . . ?
C1 C2 C7 C9 110.9(7) . . . . ?
C3 C2 C7 C9 -69.1(8) . . . . ?
C5 C6 C10 C12 -64.2(9) . . . . ?
C1 C6 C10 C12 115.1(7) . . . . ?
C5 C6 C10 C11 58.7(8) . . . . ?
C1 C6 C10 C11 -121.9(7) . . . . ?
C63 N2 C13 C18 -72.0(8) . . . . ?
Co1 N2 C13 C18 106.1(6) . . . . ?
C63 N2 C13 C14 109.0(7) . . . . ?
Co1 N2 C13 C14 -72.9(7) . . . . ?
C18 C13 C14 C15 -1.9(9) . . . . ?
N2 C13 C14 C15 177.1(6) . . . . ?
C18 C13 C14 C19 175.7(6) . . . . ?
N2 C13 C14 C19 -5.3(9) . . . . ?
C13 C14 C15 C16 0.5(10) . . . . ?
C19 C14 C15 C16 -177.1(7) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C15 C16 C17 C18 -2.4(10) . . . . ?
C16 C17 C18 C13 1.0(10) . . . . ?
C16 C17 C18 C22 -178.8(6) . . . . ?
C14 C13 C18 C17 1.1(9) . . . . ?
N2 C13 C18 C17 -177.8(6) . . . . ?
C14 C13 C18 C22 -179.0(6) . . . . ?
N2 C13 C18 C22 2.0(9) . . . . ?
C15 C14 C19 C20 -55.8(9) . . . . ?
C13 C14 C19 C20 126.6(7) . . . . ?
C15 C14 C19 C21 68.0(9) . . . . ?
C13 C14 C19 C21 -109.5(7) . . . . ?
C17 C18 C22 C23 54.6(9) . . . . ?
C13 C18 C22 C23 -125.2(7) . . . . ?
C17 C18 C22 C24 -68.4(8) . . . . ?
C13 C18 C22 C24 111.8(7) . . . . ?
C76 N3 C25 C30 122.4(6) . . . . ?
Co2 N3 C25 C30 -61.8(7) . . . . ?
C76 N3 C25 C26 -58.3(8) . . . . ?
Co2 N3 C25 C26 117.5(5) . . . . ?
C30 C25 C26 C27 -1.5(9) . . . . ?
N3 C25 C26 C27 179.2(5) . . . . ?
C30 C25 C26 C31 177.2(6) . . . . ?
N3 C25 C26 C31 -2.0(9) . . . . ?
C25 C26 C27 C28 1.7(10) . . . . ?
C31 C26 C27 C28 -177.2(6) . . . . ?
C26 C27 C28 C29 -0.9(10) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C29 C30 C25 0.3(10) . . . . ?
C28 C29 C30 C34 -178.1(6) . . . . ?
C26 C25 C30 C29 0.6(9) . . . . ?
N3 C25 C30 C29 179.9(6) . . . . ?
C26 C25 C30 C34 178.8(6) . . . . ?
N3 C25 C30 C34 -1.9(9) . . . . ?
C27 C26 C31 C32 64.3(8) . . . . ?
C25 C26 C31 C32 -114.4(7) . . . . ?
C27 C26 C31 C33 -59.9(8) . . . . ?
C25 C26 C31 C33 121.3(7) . . . . ?
C29 C30 C34 C35 67.2(8) . . . . ?
C25 C30 C34 C35 -111.0(7) . . . . ?
C29 C30 C34 C36 -57.3(8) . . . . ?
C25 C30 C34 C36 124.5(6) . . . . ?
C62 N4 C37 C38 122.4(6) . . . . ?
Co2 N4 C37 C38 -63.6(7) . . . . ?
C62 N4 C37 C42 -57.3(8) . . . . ?
Co2 N4 C37 C42 116.6(6) . . . . ?
C42 C37 C38 C39 4.1(9) . . . . ?
N4 C37 C38 C39 -175.7(6) . . . . ?
C42 C37 C38 C46 -174.6(6) . . . . ?
N4 C37 C38 C46 5.7(9) . . . . ?
C37 C38 C39 C40 -1.9(10) . . . . ?
C46 C38 C39 C40 176.8(6) . . . . ?
C38 C39 C40 C41 -0.3(11) . . . . ?
C39 C40 C41 C42 0.4(11) . . . . ?
C40 C41 C42 C37 1.7(10) . . . . ?
C40 C41 C42 C43 -173.5(6) . . . . ?
C38 C37 C42 C41 -4.1(9) . . . . ?
N4 C37 C42 C41 175.7(6) . . . . ?
C38 C37 C42 C43 170.9(6) . . . . ?
N4 C37 C42 C43 -9.4(9) . . . . ?
C41 C42 C43 C45 59.2(8) . . . . ?
C37 C42 C43 C45 -115.8(7) . . . . ?
C41 C42 C43 C44 -64.6(8) . . . . ?
C37 C42 C43 C44 120.4(7) . . . . ?
C37 C38 C46 C48 -131.1(7) . . . . ?
C39 C38 C46 C48 50.3(8) . . . . ?
C37 C38 C46 C47 106.7(7) . . . . ?
C39 C38 C46 C47 -71.9(8) . . . . ?
C1 N1 C49 C50 174.3(6) . . . . ?
Co1 N1 C49 C50 -6.1(8) . . . . ?
N1 C49 C50 C55 -0.5(10) . . . . ?
N1 C49 C50 C51 -179.6(6) . . . . ?
C55 C50 C51 C52 1.0(10) . . . . ?
C49 C50 C51 C52 -179.7(6) . . . . ?
C50 C51 C52 C53 0.9(10) . . . . ?
C51 C52 C53 C54 -1.1(10) . . . . ?
C52 C53 C54 C55 -0.6(10) . . . . ?
C52 C53 C54 C56 179.4(6) . . . . ?
Co1 O1 C55 C50 8.5(8) . . . . ?
Co1 O1 C55 C54 -170.1(4) . . . . ?
C51 C50 C55 O1 178.7(6) . . . . ?
C49 C50 C55 O1 -0.4(9) . . . . ?
C51 C50 C55 C54 -2.7(9) . . . . ?
C49 C50 C55 C54 178.2(6) . . . . ?
C53 C54 C55 O1 -178.8(5) . . . . ?
C56 C54 C55 O1 1.1(8) . . . . ?
C53 C54 C55 C50 2.4(9) . . . . ?
C56 C54 C55 C50 -177.6(5) . . . . ?
C53 C54 C56 C57 62.0(9) . . . . ?
C55 C54 C56 C57 -117.9(7) . . . . ?
C53 C54 C56 C61 -115.9(7) . . . . ?
C55 C54 C56 C61 64.1(8) . . . . ?
C61 C56 C57 C58 -0.7(10) . . . . ?
C54 C56 C57 C58 -178.6(6) . . . . ?
C56 C57 C58 C59 -0.4(10) . . . . ?
C57 C58 C59 C60 1.0(10) . . . . ?
C58 C59 C60 C62 176.7(6) . . . . ?
C58 C59 C60 C61 -0.4(9) . . . . ?
Co2 O3 C61 C60 2.0(8) . . . . ?
Co2 O3 C61 C56 179.3(4) . . . . ?
C62 C60 C61 O3 -0.2(10) . . . . ?
C59 C60 C61 O3 176.5(6) . . . . ?
C62 C60 C61 C56 -177.4(6) . . . . ?
C59 C60 C61 C56 -0.7(9) . . . . ?
C57 C56 C61 O3 -176.1(6) . . . . ?
C54 C56 C61 O3 1.9(9) . . . . ?
C57 C56 C61 C60 1.2(9) . . . . ?
C54 C56 C61 C60 179.2(6) . . . . ?
C37 N4 C62 C60 171.9(6) . . . . ?
Co2 N4 C62 C60 -2.6(9) . . . . ?
C61 C60 C62 N4 0.7(11) . . . . ?
C59 C60 C62 N4 -176.1(6) . . . . ?
C13 N2 C63 C64 172.0(6) . . . . ?
Co1 N2 C63 C64 -6.2(9) . . . . ?
N2 C63 C64 C65 -177.2(6) . . . . ?
N2 C63 C64 C69 -2.3(11) . . . . ?
C63 C64 C65 C66 173.5(7) . . . . ?
C69 C64 C65 C66 -1.7(10) . . . . ?
C64 C65 C66 C67 0.3(11) . . . . ?
C65 C66 C67 C68 0.7(11) . . . . ?
C66 C67 C68 C69 -0.2(10) . . . . ?
C66 C67 C68 C70 177.0(6) . . . . ?
Co1 O2 C69 C68 180.0(4) . . . . ?
Co1 O2 C69 C64 2.9(8) . . . . ?
C67 C68 C69 O2 -178.4(5) . . . . ?
C70 C68 C69 O2 4.5(9) . . . . ?
C67 C68 C69 C64 -1.2(9) . . . . ?
C70 C68 C69 C64 -178.4(6) . . . . ?
C63 C64 C69 O2 4.4(10) . . . . ?
C65 C64 C69 O2 179.2(6) . . . . ?
C63 C64 C69 C68 -172.6(6) . . . . ?
C65 C64 C69 C68 2.2(9) . . . . ?
C67 C68 C70 C71 62.6(8) . . . . ?
C69 C68 C70 C71 -120.3(7) . . . . ?
C67 C68 C70 C75 -114.9(7) . . . . ?
C69 C68 C70 C75 62.2(8) . . . . ?
C75 C70 C71 C72 -0.2(9) . . . . ?
C68 C70 C71 C72 -177.6(6) . . . . ?
C70 C71 C72 C73 0.2(9) . . . . ?
C71 C72 C73 C74 0.0(9) . . . . ?
C72 C73 C74 C75 -0.2(9) . . . . ?
C72 C73 C74 C76 176.8(6) . . . . ?
Co2 O4 C75 C70 -178.6(4) . . . . ?
Co2 O4 C75 C74 2.4(8) . . . . ?
C71 C70 C75 O4 -179.1(5) . . . . ?
C68 C70 C75 O4 -1.6(8) . . . . ?
C71 C70 C75 C74 -0.1(8) . . . . ?
C68 C70 C75 C74 177.5(5) . . . . ?
C73 C74 C75 O4 179.2(5) . . . . ?
C76 C74 C75 O4 2.5(9) . . . . ?
C73 C74 C75 C70 0.3(8) . . . . ?
C76 C74 C75 C70 -176.5(5) . . . . ?
C25 N3 C76 C74 173.7(6) . . . . ?
Co2 N3 C76 C74 -2.3(8) . . . . ?
C73 C74 C76 N3 -179.2(6) . . . . ?
C75 C74 C76 N3 -2.4(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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-3-51
_database_code_depnum_ccdc_archive 'CCDC 1049317'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H57 Co2 N5 O5'
_chemical_formula_sum            'C62 H57 Co2 N5 O5'
_chemical_formula_weight         1069.99
_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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      Orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   12.078(2)
_cell_length_b                   13.095(2)
_cell_length_c                   33.434(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5288.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_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            32627
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9179
_reflns_number_gt                6718
_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)+(0.0242P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.227(14)
_refine_ls_number_reflns         9179
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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 0.78407(5) 0.85417(4) 0.124533(18) 0.01508(14) Uani 1 1 d . . .
Co2 Co 1.02931(5) 0.53920(4) 0.106671(18) 0.01509(14) Uani 1 1 d . . .
O3 O 0.8714(2) 0.5376(2) 0.10041(8) 0.0154(6) Uani 1 1 d . . .
O4 O 0.7198(2) 0.72304(19) 0.11994(9) 0.0167(7) Uani 1 1 d . . .
O2 O 1.0925(2) 0.6699(2) 0.11797(8) 0.0182(7) Uani 1 1 d . . .
O5 O 0.9077(3) 0.7204(3) 0.05218(9) 0.0259(8) Uani 1 1 d G . .
H5A H 0.8740 0.6730 0.0657 0.039 Uiso 1 1 d G . .
H5B H 0.9423 0.7611 0.0685 0.039 Uiso 1 1 d G . .
O1 O 0.9420(2) 0.8573(2) 0.12041(8) 0.0165(6) Uani 1 1 d . . .
N2 N 0.6862(3) 0.9197(2) 0.08439(10) 0.0162(8) Uani 1 1 d . . .
N5 N 0.9845(4) 1.2187(3) 0.23709(14) 0.0426(12) Uani 1 1 d . . .
N1 N 0.7765(3) 0.9135(3) 0.17956(10) 0.0169(8) Uani 1 1 d . . .
N3 N 1.0329(3) 0.4320(2) 0.14935(10) 0.0153(8) Uani 1 1 d . . .
N4 N 1.1277(3) 0.5090(2) 0.06028(11) 0.0166(8) Uani 1 1 d . . .
C9 C 0.6455(3) 0.5823(3) 0.08553(13) 0.0144(10) Uani 1 1 d . . .
C3 C 0.7988(3) 0.4977(3) 0.12536(13) 0.0147(9) Uani 1 1 d . . .
C53 C 1.1314(4) 0.3799(3) 0.16085(13) 0.0201(11) Uani 1 1 d . . .
C43 C 0.4829(3) 1.0146(3) 0.11272(13) 0.0217(11) Uani 1 1 d . . .
H43A H 0.4505 0.9763 0.0904 0.033 Uiso 1 1 calc R . .
H43B H 0.4271 1.0605 0.1241 0.033 Uiso 1 1 calc R . .
H43C H 0.5082 0.9668 0.1334 0.033 Uiso 1 1 calc R . .
C42 C 0.5811(4) 1.0771(3) 0.09760(13) 0.0176(10) Uani 1 1 d . . .
C11 C 0.6073(3) 0.4744(3) 0.14428(13) 0.0200(11) Uani 1 1 d . . .
H11 H 0.5309 0.4869 0.1395 0.024 Uiso 1 1 calc R . .
C10 C 0.6839(3) 0.5166(3) 0.11868(13) 0.0157(10) Uani 1 1 d . . .
C27 C 0.9416(4) 0.4018(3) 0.16657(13) 0.0191(11) Uani 1 1 d . . .
H27 H 0.9496 0.3525 0.1872 0.023 Uiso 1 1 calc R . .
C17 C 1.2770(3) 0.8503(3) 0.04051(14) 0.0248(11) Uani 1 1 d . . .
H17 H 1.3180 0.8930 0.0229 0.030 Uiso 1 1 calc R . .
C37 C 0.6770(3) 1.0306(3) 0.08247(13) 0.0150(10) Uani 1 1 d . . .
C12 C 0.6374(4) 0.4136(3) 0.17728(14) 0.0231(11) Uani 1 1 d . . .
H12 H 0.5831 0.3867 0.1949 0.028 Uiso 1 1 calc R . .
C19 C 1.1686(3) 0.8309(3) 0.10116(14) 0.0184(10) Uani 1 1 d . . .
C60 C 1.1982(4) 0.5443(4) 0.19374(15) 0.0318(12) Uani 1 1 d . . .
H60A H 1.1935 0.5868 0.1697 0.048 Uiso 1 1 calc R . .
H60B H 1.2612 0.5664 0.2100 0.048 Uiso 1 1 calc R . .
H60C H 1.1297 0.5513 0.2093 0.048 Uiso 1 1 calc R . .
C4 C 0.6643(3) 0.6905(3) 0.08881(13) 0.0151(10) Uani 1 1 d . . .
C52 C 1.3280(4) 0.3956(4) 0.07764(15) 0.0279(12) Uani 1 1 d . . .
H52A H 1.3566 0.4553 0.0633 0.042 Uiso 1 1 calc R . .
H52B H 1.3868 0.3444 0.0802 0.042 Uiso 1 1 calc R . .
H52C H 1.3029 0.4164 0.1043 0.042 Uiso 1 1 calc R . .
C5 C 0.6165(3) 0.7558(3) 0.05954(13) 0.0154(10) Uani 1 1 d . . .
C20 C 1.1289(4) 0.8736(3) 0.13979(14) 0.0183(10) Uani 1 1 d . . .
C25 C 0.8673(4) 0.9366(3) 0.19877(14) 0.0224(11) Uani 1 1 d . . .
H25 H 0.8575 0.9668 0.2244 0.027 Uiso 1 1 calc R . .
C61 C 1.0284(4) 1.1987(3) 0.26608(16) 0.0300(12) Uani 1 1 d . . .
C15 C 1.1985(3) 0.6849(3) 0.05731(13) 0.0168(10) Uani 1 1 d . . .
C50 C 1.0496(4) 0.3641(3) 0.02388(12) 0.0193(10) Uani 1 1 d . . .
C23 C 1.0618(4) 0.9553(3) 0.21358(14) 0.0257(11) Uani 1 1 d . . .
H23 H 1.0394 0.9837 0.2384 0.031 Uiso 1 1 calc R . .
C49 C 1.0575(4) 0.2629(3) 0.01241(14) 0.0276(12) Uani 1 1 d . . .
H49 H 0.9988 0.2330 -0.0024 0.033 Uiso 1 1 calc R . .
C8 C 0.5856(3) 0.5454(3) 0.05377(13) 0.0174(10) Uani 1 1 d . . .
H8 H 0.5746 0.4738 0.0515 0.021 Uiso 1 1 calc R . .
C28 C 1.1894(3) 0.5801(3) 0.04460(13) 0.0160(10) Uani 1 1 d . . .
H28 H 1.2333 0.5606 0.0223 0.019 Uiso 1 1 calc R . .
C14 C 0.8290(3) 0.4345(3) 0.15793(13) 0.0142(10) Uani 1 1 d . . .
C40 C 0.6679(4) 1.2406(4) 0.08574(14) 0.0304(13) Uani 1 1 d . . .
H40 H 0.6648 1.3131 0.0868 0.036 Uiso 1 1 calc R . .
C24 C 0.9800(4) 0.9225(3) 0.18632(13) 0.0183(10) Uani 1 1 d . . .
C44 C 0.8693(3) 1.0361(4) 0.05255(14) 0.0263(11) Uani 1 1 d . . .
H44A H 0.9139 1.0097 0.0747 0.039 Uiso 1 1 calc R . .
H44B H 0.9128 1.0859 0.0373 0.039 Uiso 1 1 calc R . .
H44C H 0.8477 0.9796 0.0350 0.039 Uiso 1 1 calc R . .
C26 C 0.6250(3) 0.8652(3) 0.06025(13) 0.0153(9) Uani 1 1 d . . .
H26 H 0.5818 0.9016 0.0413 0.018 Uiso 1 1 calc R . .
C13 C 0.7487(4) 0.3945(3) 0.18306(14) 0.0195(11) Uani 1 1 d . . .
H13 H 0.7709 0.3528 0.2049 0.023 Uiso 1 1 calc R . .
C38 C 0.7671(4) 1.0871(3) 0.06887(14) 0.0216(11) Uani 1 1 d . . .
C1 C 1.0126(3) 0.8840(3) 0.14838(14) 0.0177(10) Uani 1 1 d . . .
C6 C 0.5539(3) 0.7132(3) 0.02796(13) 0.0179(10) Uani 1 1 d . . .
H6 H 0.5207 0.7571 0.0088 0.021 Uiso 1 1 calc R . .
C21 C 1.2044(4) 0.9074(3) 0.16821(15) 0.0268(12) Uani 1 1 d . . .
H21 H 1.2811 0.9032 0.1622 0.032 Uiso 1 1 calc R . .
C34 C 0.5933(4) 0.8775(4) 0.20901(14) 0.0263(12) Uani 1 1 d . . .
C7 C 0.5404(4) 0.6099(3) 0.02466(13) 0.0205(10) Uani 1 1 d . . .
H7 H 0.5005 0.5821 0.0027 0.025 Uiso 1 1 calc R . .
C39 C 0.7607(4) 1.1929(3) 0.07109(14) 0.0260(12) Uani 1 1 d . . .
H39 H 0.8216 1.2329 0.0623 0.031 Uiso 1 1 calc R . .
C54 C 1.2136(4) 0.4333(4) 0.18173(13) 0.0243(11) Uani 1 1 d . . .
C18 C 1.2298(4) 0.8903(3) 0.07553(14) 0.0221(11) Uani 1 1 d . . .
H18 H 1.2406 0.9605 0.0817 0.027 Uiso 1 1 calc R . .
C2 C 1.1497(3) 0.7256(3) 0.09247(13) 0.0153(10) Uani 1 1 d . . .
C48 C 1.1483(4) 0.2047(4) 0.02188(15) 0.0335(13) Uani 1 1 d . . .
H48 H 1.1511 0.1350 0.0141 0.040 Uiso 1 1 calc R . .
C45 C 1.1379(4) 0.4067(3) 0.04508(13) 0.0185(10) Uani 1 1 d . . .
C22 C 1.1722(4) 0.9475(3) 0.20535(15) 0.0300(12) Uani 1 1 d . . .
H22 H 1.2260 0.9687 0.2243 0.036 Uiso 1 1 calc R . .
C58 C 1.1450(4) 0.2763(3) 0.15094(15) 0.0266(12) Uani 1 1 d . . .
C16 C 1.2630(3) 0.7488(3) 0.03214(14) 0.0203(10) Uani 1 1 d . . .
H16 H 1.2971 0.7206 0.0090 0.024 Uiso 1 1 calc R . .
C29 C 0.6751(4) 0.9478(4) 0.19680(13) 0.0215(11) Uani 1 1 d . . .
C30 C 0.6563(4) 1.0537(3) 0.19891(13) 0.0235(11) Uani 1 1 d . . .
C55 C 1.3129(4) 0.3840(4) 0.19109(14) 0.0316(13) Uani 1 1 d . . .
H55 H 1.3702 0.4204 0.2043 0.038 Uiso 1 1 calc R . .
C46 C 1.2316(4) 0.3503(3) 0.05456(13) 0.0209(10) Uani 1 1 d . . .
C47 C 1.2349(4) 0.2471(4) 0.04259(15) 0.0284(12) Uani 1 1 d . . .
H47 H 1.2977 0.2066 0.0489 0.034 Uiso 1 1 calc R . .
C41 C 0.5787(4) 1.1826(3) 0.09898(14) 0.0274(12) Uani 1 1 d . . .
H41 H 0.5149 1.2161 0.1092 0.033 Uiso 1 1 calc R . .
C51 C 0.9491(4) 0.4273(3) 0.01260(14) 0.0272(12) Uani 1 1 d . . .
H51A H 0.9069 0.3917 -0.0082 0.041 Uiso 1 1 calc R . .
H51B H 0.9732 0.4939 0.0025 0.041 Uiso 1 1 calc R . .
H51C H 0.9023 0.4371 0.0362 0.041 Uiso 1 1 calc R . .
C57 C 1.2437(4) 0.2294(4) 0.16136(15) 0.0362(14) Uani 1 1 d . . .
H57 H 1.2541 0.1594 0.1549 0.043 Uiso 1 1 calc R . .
C59 C 1.0578(4) 0.2164(3) 0.12924(15) 0.0300(12) Uani 1 1 d . . .
H59A H 0.9982 0.1986 0.1479 0.045 Uiso 1 1 calc R . .
H59B H 1.0906 0.1538 0.1184 0.045 Uiso 1 1 calc R . .
H59C H 1.0277 0.2576 0.1073 0.045 Uiso 1 1 calc R . .
C32 C 0.4746(4) 1.0195(4) 0.22680(14) 0.0342(13) Uani 1 1 d . . .
H32 H 0.4066 1.0439 0.2374 0.041 Uiso 1 1 calc R . .
C62 C 1.0849(4) 1.1705(3) 0.30347(15) 0.0327(13) Uani 1 1 d . . .
H62A H 1.1037 1.0977 0.3028 0.049 Uiso 1 1 calc R . .
H62B H 1.0359 1.1841 0.3262 0.049 Uiso 1 1 calc R . .
H62C H 1.1528 1.2109 0.3063 0.049 Uiso 1 1 calc R . .
C36 C 0.7400(4) 1.1296(3) 0.18397(15) 0.0317(13) Uani 1 1 d . . .
H36A H 0.7999 1.1362 0.2036 0.047 Uiso 1 1 calc R . .
H36B H 0.7043 1.1960 0.1802 0.047 Uiso 1 1 calc R . .
H36C H 0.7705 1.1059 0.1584 0.047 Uiso 1 1 calc R . .
C35 C 0.6144(4) 0.7633(4) 0.20808(16) 0.0375(14) Uani 1 1 d . . .
H35A H 0.6404 0.7435 0.1814 0.056 Uiso 1 1 calc R . .
H35B H 0.5456 0.7269 0.2142 0.056 Uiso 1 1 calc R . .
H35C H 0.6708 0.7458 0.2280 0.056 Uiso 1 1 calc R . .
C33 C 0.4941(4) 0.9151(4) 0.22315(14) 0.0343(13) Uani 1 1 d . . .
H33 H 0.4374 0.8685 0.2306 0.041 Uiso 1 1 calc R . .
C31 C 0.5560(4) 1.0873(4) 0.21469(15) 0.0362(14) Uani 1 1 d . . .
H31 H 0.5431 1.1585 0.2172 0.043 Uiso 1 1 calc R . .
C56 C 1.3281(5) 0.2816(4) 0.18104(16) 0.0413(15) Uani 1 1 d . . .
H56 H 1.3953 0.2478 0.1876 0.050 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 O4 1.891(3) . ?
Co1 O1 1.913(3) . ?
Co1 N2 1.984(3) . ?
Co1 N1 1.999(4) . ?
Co2 O2 1.912(3) . ?
Co2 O3 1.919(3) . ?
Co2 N4 1.993(4) . ?
Co2 N3 2.002(3) . ?
O3 C3 1.319(5) . ?
O4 C4 1.310(5) . ?
O2 C2 1.317(5) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8700 . ?
O1 C1 1.313(5) . ?
N2 C26 1.307(5) . ?
N2 C37 1.458(5) . ?
N5 C61 1.135(6) . ?
N1 C25 1.307(5) . ?
N1 C29 1.426(5) . ?
N3 C27 1.306(5) . ?
N3 C53 1.425(5) . ?
N4 C28 1.303(5) . ?
N4 C45 1.439(5) . ?
C9 C8 1.373(6) . ?
C9 C4 1.438(5) . ?
C9 C10 1.478(6) . ?
C3 C14 1.415(6) . ?
C3 C10 1.427(5) . ?
C53 C54 1.401(6) . ?
C53 C58 1.406(6) . ?
C43 C42 1.527(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 C41 1.383(6) . ?
C42 C37 1.403(6) . ?
C11 C10 1.376(6) . ?
C11 C12 1.409(6) . ?
C11 H11 0.9500 . ?
C27 C14 1.454(6) . ?
C27 H27 0.9500 . ?
C17 C16 1.368(6) . ?
C17 C18 1.404(6) . ?
C17 H17 0.9500 . ?
C37 C38 1.392(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C19 C18 1.374(6) . ?
C19 C2 1.428(5) . ?
C19 C20 1.487(6) . ?
C60 C54 1.519(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C4 C5 1.422(6) . ?
C52 C46 1.518(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C5 C6 1.413(6) . ?
C5 C26 1.437(6) . ?
C20 C21 1.390(6) . ?
C20 C1 1.440(6) . ?
C25 C24 1.435(6) . ?
C25 H25 0.9500 . ?
C61 C62 1.471(7) . ?
C15 C2 1.419(6) . ?
C15 C16 1.420(6) . ?
C15 C28 1.441(6) . ?
C50 C49 1.384(6) . ?
C50 C45 1.396(6) . ?
C50 C51 1.516(6) . ?
C23 C22 1.364(6) . ?
C23 C24 1.412(6) . ?
C23 H23 0.9500 . ?
C49 C48 1.372(6) . ?
C49 H49 0.9500 . ?
C8 C7 1.400(6) . ?
C8 H8 0.9500 . ?
C28 H28 0.9500 . ?
C14 C13 1.386(6) . ?
C40 C39 1.373(6) . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C24 C1 1.421(6) . ?
C44 C38 1.505(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C38 C39 1.390(6) . ?
C6 C7 1.367(5) . ?
C6 H6 0.9500 . ?
C21 C22 1.403(6) . ?
C21 H21 0.9500 . ?
C34 C33 1.380(6) . ?
C34 C29 1.411(6) . ?
C34 C35 1.517(6) . ?
C7 H7 0.9500 . ?
C39 H39 0.9500 . ?
C54 C55 1.397(6) . ?
C18 H18 0.9500 . ?
C48 C47 1.372(7) . ?
C48 H48 0.9500 . ?
C45 C46 1.388(6) . ?
C22 H22 0.9500 . ?
C58 C57 1.386(6) . ?
C58 C59 1.500(6) . ?
C16 H16 0.9500 . ?
C29 C30 1.408(6) . ?
C30 C31 1.392(6) . ?
C30 C36 1.503(6) . ?
C55 C56 1.395(7) . ?
C55 H55 0.9500 . ?
C46 C47 1.410(6) . ?
C47 H47 0.9500 . ?
C41 H41 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C57 C56 1.393(7) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C32 C31 1.385(7) . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C56 H56 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
O4 Co1 O1 115.01(12) . . ?
O4 Co1 N2 95.35(13) . . ?
O1 Co1 N2 122.43(13) . . ?
O4 Co1 N1 114.14(14) . . ?
O1 Co1 N1 95.94(14) . . ?
N2 Co1 N1 115.30(14) . . ?
O2 Co2 O3 115.34(12) . . ?
O2 Co2 N4 95.36(13) . . ?
O3 Co2 N4 120.36(14) . . ?
O2 Co2 N3 118.58(13) . . ?
O3 Co2 N3 95.26(13) . . ?
N4 Co2 N3 113.74(14) . . ?
C3 O3 Co2 126.6(3) . . ?
C4 O4 Co1 124.8(3) . . ?
C2 O2 Co2 125.2(3) . . ?
H5A O5 H5B 109.5 . . ?
C1 O1 Co1 127.0(3) . . ?
C26 N2 C37 118.3(4) . . ?
C26 N2 Co1 121.3(3) . . ?
C37 N2 Co1 120.4(3) . . ?
C25 N1 C29 116.7(4) . . ?
C25 N1 Co1 120.3(3) . . ?
C29 N1 Co1 122.2(3) . . ?
C27 N3 C53 116.2(3) . . ?
C27 N3 Co2 120.6(3) . . ?
C53 N3 Co2 123.1(3) . . ?
C28 N4 C45 118.3(4) . . ?
C28 N4 Co2 120.8(3) . . ?
C45 N4 Co2 120.7(3) . . ?
C8 C9 C4 119.3(4) . . ?
C8 C9 C10 122.7(4) . . ?
C4 C9 C10 117.8(4) . . ?
O3 C3 C14 123.1(4) . . ?
O3 C3 C10 118.6(4) . . ?
C14 C3 C10 118.2(4) . . ?
C54 C53 C58 121.1(4) . . ?
C54 C53 N3 119.2(4) . . ?
C58 C53 N3 119.7(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 C37 117.6(4) . . ?
C41 C42 C43 120.6(4) . . ?
C37 C42 C43 121.8(4) . . ?
C10 C11 C12 122.7(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C10 C3 119.1(4) . . ?
C11 C10 C9 119.3(4) . . ?
C3 C10 C9 121.6(4) . . ?
N3 C27 C14 127.8(4) . . ?
N3 C27 H27 116.1 . . ?
C14 C27 H27 116.1 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C38 C37 C42 122.2(4) . . ?
C38 C37 N2 118.9(4) . . ?
C42 C37 N2 118.6(4) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C18 C19 C2 120.4(4) . . ?
C18 C19 C20 120.2(4) . . ?
C2 C19 C20 119.2(4) . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O4 C4 C5 124.0(4) . . ?
O4 C4 C9 117.5(4) . . ?
C5 C4 C9 118.4(4) . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 C26 116.3(4) . . ?
C4 C5 C26 124.0(4) . . ?
C21 C20 C1 118.3(4) . . ?
C21 C20 C19 120.2(4) . . ?
C1 C20 C19 121.6(4) . . ?
N1 C25 C24 128.6(4) . . ?
N1 C25 H25 115.7 . . ?
C24 C25 H25 115.7 . . ?
N5 C61 C62 178.7(5) . . ?
C2 C15 C16 119.9(4) . . ?
C2 C15 C28 124.7(4) . . ?
C16 C15 C28 115.4(4) . . ?
C49 C50 C45 118.0(4) . . ?
C49 C50 C51 120.6(4) . . ?
C45 C50 C51 121.3(4) . . ?
C22 C23 C24 122.1(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C48 C49 C50 121.6(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N4 C28 C15 127.3(4) . . ?
N4 C28 H28 116.4 . . ?
C15 C28 H28 116.4 . . ?
C13 C14 C3 120.4(4) . . ?
C13 C14 C27 115.0(4) . . ?
C3 C14 C27 124.5(4) . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C23 C24 C1 119.4(4) . . ?
C23 C24 C25 115.9(4) . . ?
C1 C24 C25 124.6(4) . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C26 C5 126.5(4) . . ?
N2 C26 H26 116.7 . . ?
C5 C26 H26 116.7 . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C39 C38 C37 117.9(4) . . ?
C39 C38 C44 120.5(4) . . ?
C37 C38 C44 121.6(4) . . ?
O1 C1 C24 123.4(4) . . ?
O1 C1 C20 117.8(4) . . ?
C24 C1 C20 118.8(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C20 C21 C22 122.9(5) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C33 C34 C29 118.3(4) . . ?
C33 C34 C35 120.3(5) . . ?
C29 C34 C35 121.3(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 C60 119.2(5) . . ?
C53 C54 C60 121.5(4) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O2 C2 C15 123.2(4) . . ?
O2 C2 C19 119.1(4) . . ?
C15 C2 C19 117.7(4) . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C46 C45 C50 121.8(4) . . ?
C46 C45 N4 119.0(4) . . ?
C50 C45 N4 119.1(4) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C57 C58 C53 118.0(5) . . ?
C57 C58 C59 119.6(4) . . ?
C53 C58 C59 122.5(4) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C30 C29 C34 121.0(4) . . ?
C30 C29 N1 118.0(4) . . ?
C34 C29 N1 120.9(4) . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 C36 120.2(4) . . ?
C29 C30 C36 121.7(4) . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C45 C46 C47 117.9(4) . . ?
C45 C46 C52 122.3(4) . . ?
C47 C46 C52 119.8(4) . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C58 C57 C56 122.0(5) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C33 C32 121.9(5) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C57 C56 C55 119.3(5) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?

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
O2 Co2 O3 C3 -109.4(3) . . . . ?
N4 Co2 O3 C3 137.2(3) . . . . ?
N3 Co2 O3 C3 15.8(3) . . . . ?
O1 Co1 O4 C4 -107.1(3) . . . . ?
N2 Co1 O4 C4 22.5(3) . . . . ?
N1 Co1 O4 C4 143.4(3) . . . . ?
O3 Co2 O2 C2 -106.5(3) . . . . ?
N4 Co2 O2 C2 20.8(3) . . . . ?
N3 Co2 O2 C2 141.6(3) . . . . ?
O4 Co1 O1 C1 -115.5(3) . . . . ?
N2 Co1 O1 C1 129.7(3) . . . . ?
N1 Co1 O1 C1 4.6(3) . . . . ?
O4 Co1 N2 C26 -13.7(3) . . . . ?
O1 Co1 N2 C26 110.5(3) . . . . ?
N1 Co1 N2 C26 -133.6(3) . . . . ?
O4 Co1 N2 C37 163.3(3) . . . . ?
O1 Co1 N2 C37 -72.4(3) . . . . ?
N1 Co1 N2 C37 43.4(4) . . . . ?
O4 Co1 N1 C25 119.6(3) . . . . ?
O1 Co1 N1 C25 -1.2(3) . . . . ?
N2 Co1 N1 C25 -131.5(3) . . . . ?
O4 Co1 N1 C29 -71.0(3) . . . . ?
O1 Co1 N1 C29 168.2(3) . . . . ?
N2 Co1 N1 C29 38.0(4) . . . . ?
O2 Co2 N3 C27 111.6(3) . . . . ?
O3 Co2 N3 C27 -11.1(3) . . . . ?
N4 Co2 N3 C27 -137.6(3) . . . . ?
O2 Co2 N3 C53 -72.7(3) . . . . ?
O3 Co2 N3 C53 164.7(3) . . . . ?
N4 Co2 N3 C53 38.2(4) . . . . ?
O2 Co2 N4 C28 -11.9(3) . . . . ?
O3 Co2 N4 C28 111.7(3) . . . . ?
N3 Co2 N4 C28 -136.4(3) . . . . ?
O2 Co2 N4 C45 163.8(3) . . . . ?
O3 Co2 N4 C45 -72.6(3) . . . . ?
N3 Co2 N4 C45 39.3(4) . . . . ?
Co2 O3 C3 C14 -10.7(5) . . . . ?
Co2 O3 C3 C10 171.0(3) . . . . ?
C27 N3 C53 C54 -113.7(5) . . . . ?
Co2 N3 C53 C54 70.3(5) . . . . ?
C27 N3 C53 C58 66.7(5) . . . . ?
Co2 N3 C53 C58 -109.3(4) . . . . ?
C12 C11 C10 C3 0.5(6) . . . . ?
C12 C11 C10 C9 -178.0(4) . . . . ?
O3 C3 C10 C11 179.3(4) . . . . ?
C14 C3 C10 C11 1.0(5) . . . . ?
O3 C3 C10 C9 -2.2(5) . . . . ?
C14 C3 C10 C9 179.5(4) . . . . ?
C8 C9 C10 C11 -67.7(6) . . . . ?
C4 C9 C10 C11 107.0(5) . . . . ?
C8 C9 C10 C3 113.8(5) . . . . ?
C4 C9 C10 C3 -71.5(5) . . . . ?
C53 N3 C27 C14 -173.9(4) . . . . ?
Co2 N3 C27 C14 2.2(6) . . . . ?
C41 C42 C37 C38 -0.5(7) . . . . ?
C43 C42 C37 C38 -179.6(4) . . . . ?
C41 C42 C37 N2 173.9(4) . . . . ?
C43 C42 C37 N2 -5.2(6) . . . . ?
C26 N2 C37 C38 -113.0(5) . . . . ?
Co1 N2 C37 C38 69.8(5) . . . . ?
C26 N2 C37 C42 72.4(5) . . . . ?
Co1 N2 C37 C42 -104.8(4) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
Co1 O4 C4 C5 -19.4(6) . . . . ?
Co1 O4 C4 C9 164.4(3) . . . . ?
C8 C9 C4 O4 178.7(4) . . . . ?
C10 C9 C4 O4 3.7(6) . . . . ?
C8 C9 C4 C5 2.2(6) . . . . ?
C10 C9 C4 C5 -172.7(4) . . . . ?
O4 C4 C5 C6 -177.2(4) . . . . ?
C9 C4 C5 C6 -1.0(6) . . . . ?
O4 C4 C5 C26 1.1(7) . . . . ?
C9 C4 C5 C26 177.3(4) . . . . ?
C18 C19 C20 C21 -61.2(6) . . . . ?
C2 C19 C20 C21 114.0(5) . . . . ?
C18 C19 C20 C1 116.9(5) . . . . ?
C2 C19 C20 C1 -67.9(5) . . . . ?
C29 N1 C25 C24 -172.3(4) . . . . ?
Co1 N1 C25 C24 -2.2(6) . . . . ?
C45 C50 C49 C48 0.9(7) . . . . ?
C51 C50 C49 C48 179.2(4) . . . . ?
C4 C9 C8 C7 -1.2(7) . . . . ?
C10 C9 C8 C7 173.5(4) . . . . ?
C45 N4 C28 C15 -174.8(4) . . . . ?
Co2 N4 C28 C15 1.0(6) . . . . ?
C2 C15 C28 N4 7.4(7) . . . . ?
C16 C15 C28 N4 -173.4(4) . . . . ?
O3 C3 C14 C13 -179.8(4) . . . . ?
C10 C3 C14 C13 -1.5(6) . . . . ?
O3 C3 C14 C27 -3.4(6) . . . . ?
C10 C3 C14 C27 174.8(4) . . . . ?
N3 C27 C14 C13 -175.6(4) . . . . ?
N3 C27 C14 C3 7.8(7) . . . . ?
C22 C23 C24 C1 -2.7(7) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
N1 C25 C24 C23 179.9(4) . . . . ?
N1 C25 C24 C1 3.6(7) . . . . ?
C37 N2 C26 C5 -175.3(4) . . . . ?
Co1 N2 C26 C5 1.8(6) . . . . ?
C6 C5 C26 N2 -173.5(4) . . . . ?
C4 C5 C26 N2 8.1(7) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C3 C14 C13 C12 0.5(6) . . . . ?
C27 C14 C13 C12 -176.2(4) . . . . ?
C42 C37 C38 C39 0.8(7) . . . . ?
N2 C37 C38 C39 -173.6(4) . . . . ?
C42 C37 C38 C44 -179.7(4) . . . . ?
N2 C37 C38 C44 5.8(6) . . . . ?
Co1 O1 C1 C24 -4.6(6) . . . . ?
Co1 O1 C1 C20 175.5(3) . . . . ?
C23 C24 C1 O1 -176.0(4) . . . . ?
C25 C24 C1 O1 0.2(7) . . . . ?
C23 C24 C1 C20 3.9(6) . . . . ?
C25 C24 C1 C20 -180.0(4) . . . . ?
C21 C20 C1 O1 176.1(4) . . . . ?
C19 C20 C1 O1 -2.0(6) . . . . ?
C21 C20 C1 C24 -3.8(6) . . . . ?
C19 C20 C1 C24 178.1(4) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C26 C5 C6 C7 -179.8(4) . . . . ?
C1 C20 C21 C22 2.5(6) . . . . ?
C19 C20 C21 C22 -179.4(4) . . . . ?
C5 C6 C7 C8 2.4(7) . . . . ?
C9 C8 C7 C6 -1.2(7) . . . . ?
C41 C40 C39 C38 0.5(8) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C44 C38 C39 C40 179.7(4) . . . . ?
C58 C53 C54 C55 3.1(7) . . . . ?
N3 C53 C54 C55 -176.5(4) . . . . ?
C58 C53 C54 C60 -178.0(4) . . . . ?
N3 C53 C54 C60 2.4(7) . . . . ?
C2 C19 C18 C17 -0.9(7) . . . . ?
C20 C19 C18 C17 174.3(4) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
Co2 O2 C2 C15 -18.4(6) . . . . ?
Co2 O2 C2 C19 164.7(3) . . . . ?
C16 C15 C2 O2 -177.3(4) . . . . ?
C28 C15 C2 O2 1.8(7) . . . . ?
C16 C15 C2 C19 -0.3(6) . . . . ?
C28 C15 C2 C19 178.8(4) . . . . ?
C18 C19 C2 O2 178.7(4) . . . . ?
C20 C19 C2 O2 3.5(6) . . . . ?
C18 C19 C2 C15 1.6(6) . . . . ?
C20 C19 C2 C15 -173.6(4) . . . . ?
C50 C49 C48 C47 -1.2(7) . . . . ?
C49 C50 C45 C46 0.1(7) . . . . ?
C51 C50 C45 C46 -178.1(4) . . . . ?
C49 C50 C45 N4 -174.8(4) . . . . ?
C51 C50 C45 N4 7.0(6) . . . . ?
C28 N4 C45 C46 73.0(5) . . . . ?
Co2 N4 C45 C46 -102.8(4) . . . . ?
C28 N4 C45 C50 -111.9(5) . . . . ?
Co2 N4 C45 C50 72.2(5) . . . . ?
C24 C23 C22 C21 1.3(7) . . . . ?
C20 C21 C22 C23 -1.3(7) . . . . ?
C54 C53 C58 C57 -1.9(7) . . . . ?
N3 C53 C58 C57 177.7(4) . . . . ?
C54 C53 C58 C59 178.9(4) . . . . ?
N3 C53 C58 C59 -1.5(7) . . . . ?
C18 C17 C16 C15 2.4(6) . . . . ?
C2 C15 C16 C17 -1.7(6) . . . . ?
C28 C15 C16 C17 179.1(4) . . . . ?
C33 C34 C29 C30 -0.1(7) . . . . ?
C35 C34 C29 C30 -178.0(4) . . . . ?
C33 C34 C29 N1 -176.0(4) . . . . ?
C35 C34 C29 N1 6.1(7) . . . . ?
C25 N1 C29 C30 65.4(5) . . . . ?
Co1 N1 C29 C30 -104.4(4) . . . . ?
C25 N1 C29 C34 -118.6(5) . . . . ?
Co1 N1 C29 C34 71.6(5) . . . . ?
C34 C29 C30 C31 2.2(7) . . . . ?
N1 C29 C30 C31 178.2(4) . . . . ?
C34 C29 C30 C36 -176.6(4) . . . . ?
N1 C29 C30 C36 -0.6(6) . . . . ?
C53 C54 C55 C56 -2.4(7) . . . . ?
C60 C54 C55 C56 178.8(4) . . . . ?
C50 C45 C46 C47 -0.9(7) . . . . ?
N4 C45 C46 C47 174.0(4) . . . . ?
C50 C45 C46 C52 -179.9(4) . . . . ?
N4 C45 C46 C52 -5.0(6) . . . . ?
C49 C48 C47 C46 0.4(7) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C52 C46 C47 C48 179.7(4) . . . . ?
C37 C42 C41 C40 0.2(7) . . . . ?
C43 C42 C41 C40 179.3(4) . . . . ?
C39 C40 C41 C42 -0.2(7) . . . . ?
C53 C58 C57 C56 0.0(7) . . . . ?
C59 C58 C57 C56 179.1(5) . . . . ?
C29 C34 C33 C32 -2.1(7) . . . . ?
C35 C34 C33 C32 175.9(5) . . . . ?
C31 C32 C33 C34 2.0(8) . . . . ?
C33 C32 C31 C30 0.2(7) . . . . ?
C29 C30 C31 C32 -2.3(7) . . . . ?
C36 C30 C31 C32 176.6(4) . . . . ?
C58 C57 C56 C55 0.8(8) . . . . ?
C54 C55 C56 C57 0.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.074


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.100 0.305 0.639 51 5 ' '
2 0.222 0.255 0.736 9 0 ' '
3 0.283 0.745 0.233 10 1 ' '
4 0.402 0.693 0.137 50 5 ' '
5 0.600 0.195 0.361 51 5 ' '
6 0.722 0.245 0.264 9 0 ' '
7 0.783 0.755 0.767 10 0 ' '
8 0.902 0.807 0.863 50 5 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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-3-70
_database_code_depnum_ccdc_archive 'CCDC 1044421'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H70 Cl2 Co2 N4 O4'
_chemical_formula_sum            'C69 H70 Cl2 Co2 N4 O4'
_chemical_formula_weight         1208.05

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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.2854(15)
_cell_length_b                   13.8933(19)
_cell_length_c                   18.666(3)
_cell_angle_alpha                85.816(4)
_cell_angle_beta                 80.738(5)
_cell_angle_gamma                78.222(4)
_cell_volume                     3075.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24697
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10814
_reflns_number_gt                9587
_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)+(0.0556P)²+4.5895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10814
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.39072(3) 0.87055(2) 0.232758(18) 0.01367(10) Uani 1 1 d . . .
Co2 Co 0.10995(3) 0.68934(2) 0.307855(18) 0.01486(10) Uani 1 1 d . . .
Cl1 Cl 0.19718(17) 0.33015(11) 0.09210(10) 0.1295(8) Uani 1 1 d . . .
Cl2 Cl 0.15577(11) 0.41126(11) -0.05611(10) 0.0987(5) Uani 1 1 d . . .
O1 O 0.27128(14) 0.87929(13) 0.17770(10) 0.0193(4) Uani 1 1 d . . .
O2 O 0.40993(14) 0.78610(13) 0.31644(9) 0.0163(4) Uani 1 1 d . . .
O3 O 0.08781(15) 0.77856(13) 0.22662(10) 0.0190(4) Uani 1 1 d . . .
O4 O 0.23970(14) 0.66862(13) 0.35475(9) 0.0179(4) Uani 1 1 d . . .
N1 N 0.34278(17) 1.00989(15) 0.26314(11) 0.0150(4) Uani 1 1 d . . .
N2 N 0.53404(17) 0.80283(16) 0.17542(11) 0.0164(5) Uani 1 1 d . . .
N3 N 0.00659(17) 0.74063(15) 0.39681(12) 0.0163(5) Uani 1 1 d . . .
N4 N 0.12173(17) 0.56969(16) 0.25025(12) 0.0175(5) Uani 1 1 d . . .
C1 C 0.2496(2) 0.69343(18) 0.41881(13) 0.0154(5) Uani 1 1 d . . .
C2 C 0.1569(2) 0.73583(18) 0.47023(14) 0.0156(5) Uani 1 1 d . . .
C3 C 0.1755(2) 0.75601(19) 0.53999(14) 0.0184(5) Uani 1 1 d . . .
H3A H 0.1136 0.7861 0.5737 0.022 Uiso 1 1 calc R . .
C4 C 0.2805(2) 0.73325(19) 0.56010(14) 0.0190(6) Uani 1 1 d . . .
H4A H 0.2909 0.7446 0.6079 0.023 Uiso 1 1 calc R . .
C5 C 0.3728(2) 0.69277(19) 0.50892(14) 0.0176(5) Uani 1 1 d . . .
H5A H 0.4459 0.6778 0.5226 0.021 Uiso 1 1 calc R . .
C6 C 0.3598(2) 0.67445(18) 0.43973(14) 0.0151(5) Uani 1 1 d . . .
C7 C 0.4562(2) 0.63742(19) 0.38334(14) 0.0154(5) Uani 1 1 d . . .
C8 C 0.5264(2) 0.5470(2) 0.39011(14) 0.0196(6) Uani 1 1 d . . .
H8A H 0.5142 0.5071 0.4330 0.024 Uiso 1 1 calc R . .
C9 C 0.6157(2) 0.5126(2) 0.33502(15) 0.0237(6) Uani 1 1 d . . .
H9A H 0.6641 0.4508 0.3410 0.028 Uiso 1 1 calc R . .
C10 C 0.6316(2) 0.5696(2) 0.27271(15) 0.0227(6) Uani 1 1 d . . .
H10A H 0.6909 0.5460 0.2351 0.027 Uiso 1 1 calc R . .
C11 C 0.5621(2) 0.66295(19) 0.26282(14) 0.0174(5) Uani 1 1 d . . .
C12 C 0.4735(2) 0.69879(18) 0.31942(14) 0.0148(5) Uani 1 1 d . . .
C13 C 0.5868(2) 0.7170(2) 0.19572(14) 0.0182(5) Uani 1 1 d . . .
H13A H 0.6489 0.6864 0.1624 0.022 Uiso 1 1 calc R . .
C14 C 0.0429(2) 0.75692(18) 0.45564(14) 0.0170(5) Uani 1 1 d . . .
H14A H -0.0126 0.7862 0.4935 0.020 Uiso 1 1 calc R . .
C15 C 0.5758(2) 0.8436(2) 0.10509(14) 0.0195(6) Uani 1 1 d . . .
C16 C 0.6585(2) 0.9010(2) 0.10156(16) 0.0259(6) Uani 1 1 d . . .
C17 C 0.7137(2) 0.9120(2) 0.16633(18) 0.0337(7) Uani 1 1 d . . .
H17A H 0.6588 0.9097 0.2112 0.040 Uiso 1 1 calc R . .
H17B H 0.7357 0.9771 0.1623 0.040 Uiso 1 1 calc R . .
C18 C 0.8179(3) 0.8316(3) 0.1724(2) 0.0432(9) Uani 1 1 d . . .
H18A H 0.8508 0.8418 0.2150 0.065 Uiso 1 1 calc R . .
H18B H 0.8732 0.8343 0.1285 0.065 Uiso 1 1 calc R . .
H18C H 0.7963 0.7670 0.1775 0.065 Uiso 1 1 calc R . .
C19 C 0.6924(3) 0.9449(2) 0.0344(2) 0.0423(9) Uani 1 1 d . . .
H19A H 0.7478 0.9846 0.0303 0.051 Uiso 1 1 calc R . .
C20 C 0.6468(3) 0.9315(3) -0.0265(2) 0.0535(11) Uani 1 1 d . . .
H20A H 0.6705 0.9623 -0.0718 0.064 Uiso 1 1 calc R . .
C21 C 0.5672(3) 0.8738(3) -0.02137(17) 0.0463(10) Uani 1 1 d . . .
H21A H 0.5372 0.8648 -0.0637 0.056 Uiso 1 1 calc R . .
C22 C 0.5295(2) 0.8281(2) 0.04440(15) 0.0288(7) Uani 1 1 d . . .
C23 C 0.4440(3) 0.7623(3) 0.04669(18) 0.0403(8) Uani 1 1 d . . .
H23A H 0.4035 0.7587 0.0968 0.048 Uiso 1 1 calc R . .
H23B H 0.3882 0.7924 0.0147 0.048 Uiso 1 1 calc R . .
C24 C 0.4969(3) 0.6589(3) 0.0230(2) 0.0582(11) Uani 1 1 d . . .
H24A H 0.4381 0.6201 0.0255 0.087 Uiso 1 1 calc R . .
H24B H 0.5510 0.6281 0.0551 0.087 Uiso 1 1 calc R . .
H24C H 0.5357 0.6619 -0.0271 0.087 Uiso 1 1 calc R . .
C25 C -0.1144(2) 0.76660(19) 0.39790(14) 0.0171(5) Uani 1 1 d . . .
C26 C -0.1788(2) 0.6962(2) 0.42578(15) 0.0208(6) Uani 1 1 d . . .
C27 C -0.1230(2) 0.5995(2) 0.45943(17) 0.0260(6) Uani 1 1 d . . .
H27A H -0.0848 0.6145 0.4989 0.031 Uiso 1 1 calc R . .
H27B H -0.0642 0.5654 0.4220 0.031 Uiso 1 1 calc R . .
C28 C -0.2005(3) 0.5289(2) 0.49035(19) 0.0349(7) Uani 1 1 d . . .
H28A H -0.1564 0.4694 0.5107 0.052 Uiso 1 1 calc R . .
H28B H -0.2369 0.5113 0.4516 0.052 Uiso 1 1 calc R . .
H28C H -0.2579 0.5608 0.5286 0.052 Uiso 1 1 calc R . .
C29 C -0.2938(2) 0.7201(2) 0.42205(16) 0.0256(6) Uani 1 1 d . . .
H29A H -0.3398 0.6736 0.4395 0.031 Uiso 1 1 calc R . .
C30 C -0.3420(2) 0.8110(2) 0.39317(16) 0.0254(6) Uani 1 1 d . . .
H30A H -0.4204 0.8258 0.3907 0.030 Uiso 1 1 calc R . .
C31 C -0.2769(2) 0.8799(2) 0.36809(15) 0.0237(6) Uani 1 1 d . . .
H31A H -0.3113 0.9421 0.3494 0.028 Uiso 1 1 calc R . .
C32 C -0.1608(2) 0.8595(2) 0.36979(14) 0.0199(6) Uani 1 1 d . . .
C33 C -0.0865(2) 0.9338(2) 0.34431(16) 0.0243(6) Uani 1 1 d . . .
H33A H -0.0322 0.9079 0.3017 0.029 Uiso 1 1 calc R . .
H33B H -0.0427 0.9396 0.3834 0.029 Uiso 1 1 calc R . .
C34 C -0.1477(3) 1.0363(2) 0.32364(19) 0.0357(8) Uani 1 1 d . . .
H34A H -0.0929 1.0789 0.3082 0.054 Uiso 1 1 calc R . .
H34B H -0.2004 1.0639 0.3657 0.054 Uiso 1 1 calc R . .
H34C H -0.1892 1.0323 0.2837 0.054 Uiso 1 1 calc R . .
C35 C 0.1873(2) 0.95207(19) 0.17106(14) 0.0176(5) Uani 1 1 d . . .
C36 C 0.1777(2) 1.04598(19) 0.19950(14) 0.0172(5) Uani 1 1 d . . .
C37 C 0.0876(2) 1.1233(2) 0.18534(16) 0.0241(6) Uani 1 1 d . . .
H37A H 0.0808 1.1859 0.2048 0.029 Uiso 1 1 calc R . .
C38 C 0.0103(2) 1.1088(2) 0.14402(18) 0.0316(7) Uani 1 1 d . . .
H38A H -0.0480 1.1616 0.1333 0.038 Uiso 1 1 calc R . .
C39 C 0.0181(2) 1.0153(2) 0.11762(17) 0.0280(7) Uani 1 1 d . . .
H39A H -0.0368 1.0054 0.0898 0.034 Uiso 1 1 calc R . .
C40 C 0.1025(2) 0.9376(2) 0.13070(15) 0.0211(6) Uani 1 1 d . . .
C41 C 0.1090(2) 0.8377(2) 0.10492(15) 0.0214(6) Uani 1 1 d . . .
C42 C 0.1192(3) 0.8190(2) 0.03208(16) 0.0311(7) Uani 1 1 d . . .
H42A H 0.1203 0.8723 -0.0028 0.037 Uiso 1 1 calc R . .
C43 C 0.1280(3) 0.7242(3) 0.00800(17) 0.0398(8) Uani 1 1 d . . .
H43A H 0.1342 0.7135 -0.0423 0.048 Uiso 1 1 calc R . .
C44 C 0.1276(3) 0.6468(2) 0.05821(17) 0.0351(7) Uani 1 1 d . . .
H44A H 0.1352 0.5821 0.0421 0.042 Uiso 1 1 calc R . .
C45 C 0.1159(2) 0.6618(2) 0.13350(15) 0.0238(6) Uani 1 1 d . . .
C46 C 0.1045(2) 0.7584(2) 0.15827(14) 0.0199(6) Uani 1 1 d . . .
C47 C 0.1248(2) 0.5749(2) 0.18039(15) 0.0227(6) Uani 1 1 d . . .
H47A H 0.1339 0.5142 0.1576 0.027 Uiso 1 1 calc R . .
C48 C 0.1490(2) 0.4723(2) 0.28401(14) 0.0219(6) Uani 1 1 d . . .
C49 C 0.2633(3) 0.4354(2) 0.29055(16) 0.0321(7) Uani 1 1 d . . .
C50 C 0.3571(3) 0.4880(3) 0.2542(2) 0.0424(9) Uani 1 1 d . . .
H50A H 0.3275 0.5598 0.2524 0.051 Uiso 1 1 calc R . .
H50B H 0.4187 0.4752 0.2840 0.051 Uiso 1 1 calc R . .
C51 C 0.4042(3) 0.4553(3) 0.1778(2) 0.0501(10) Uani 1 1 d . . .
H51A H 0.4635 0.4913 0.1571 0.075 Uiso 1 1 calc R . .
H51B H 0.3440 0.4689 0.1477 0.075 Uiso 1 1 calc R . .
H51C H 0.4356 0.3845 0.1792 0.075 Uiso 1 1 calc R . .
C52 C 0.2914(3) 0.3469(3) 0.32763(19) 0.0444(9) Uani 1 1 d . . .
H52A H 0.3678 0.3214 0.3326 0.053 Uiso 1 1 calc R . .
C53 C 0.2120(4) 0.2961(3) 0.3569(2) 0.0503(10) Uani 1 1 d . . .
H53A H 0.2334 0.2361 0.3835 0.060 Uiso 1 1 calc R . .
C54 C 0.1007(4) 0.3279(3) 0.34963(19) 0.0488(10) Uani 1 1 d . . .
H54A H 0.0470 0.2891 0.3698 0.059 Uiso 1 1 calc R . .
C55 C 0.0655(3) 0.4198(2) 0.31166(18) 0.0357(8) Uani 1 1 d . . .
C56 C -0.0544(3) 0.4528(3) 0.2997(2) 0.0495(10) Uani 1 1 d . . .
H56A H -0.0696 0.5248 0.2890 0.059 Uiso 1 1 calc R . .
H56B H -0.1048 0.4391 0.3446 0.059 Uiso 1 1 calc R . .
C57 C -0.0794(3) 0.4005(3) 0.2369(3) 0.0678(14) Uani 1 1 d . . .
H57A H -0.1585 0.4229 0.2308 0.102 Uiso 1 1 calc R . .
H57B H -0.0647 0.3293 0.2474 0.102 Uiso 1 1 calc R . .
H57C H -0.0312 0.4157 0.1921 0.102 Uiso 1 1 calc R . .
C58 C 0.2533(2) 1.06785(19) 0.24448(14) 0.0175(5) Uani 1 1 d . . .
H58A H 0.2361 1.1321 0.2628 0.021 Uiso 1 1 calc R . .
C59 C 0.3970(2) 1.04757(18) 0.31530(14) 0.0165(5) Uani 1 1 d . . .
C60 C 0.4779(2) 1.10545(19) 0.29077(15) 0.0199(6) Uani 1 1 d . . .
C61 C 0.5046(2) 1.1318(2) 0.21039(15) 0.0240(6) Uani 1 1 d . . .
H61A H 0.4366 1.1739 0.1947 0.029 Uiso 1 1 calc R . .
H61B H 0.5206 1.0704 0.1834 0.029 Uiso 1 1 calc R . .
C62 C 0.6033(3) 1.1848(3) 0.18826(19) 0.0390(8) Uani 1 1 d . . .
H62A H 0.6136 1.1980 0.1356 0.058 Uiso 1 1 calc R . .
H62B H 0.6719 1.1433 0.2021 0.058 Uiso 1 1 calc R . .
H62C H 0.5875 1.2471 0.2129 0.058 Uiso 1 1 calc R . .
C63 C 0.5284(2) 1.1404(2) 0.34317(16) 0.0237(6) Uani 1 1 d . . .
H63A H 0.5839 1.1793 0.3283 0.028 Uiso 1 1 calc R . .
C64 C 0.4982(2) 1.1189(2) 0.41649(16) 0.0270(6) Uani 1 1 d . . .
H64A H 0.5331 1.1431 0.4514 0.032 Uiso 1 1 calc R . .
C65 C 0.4176(2) 1.0624(2) 0.43904(15) 0.0252(6) Uani 1 1 d . . .
H65A H 0.3968 1.0493 0.4895 0.030 Uiso 1 1 calc R . .
C66 C 0.3661(2) 1.02436(19) 0.38928(14) 0.0191(6) Uani 1 1 d . . .
C67 C 0.2766(2) 0.9644(2) 0.41646(15) 0.0221(6) Uani 1 1 d . . .
H67A H 0.3000 0.9205 0.4578 0.027 Uiso 1 1 calc R . .
H67B H 0.2704 0.9224 0.3772 0.027 Uiso 1 1 calc R . .
C68 C 0.1617(2) 1.0280(2) 0.44075(17) 0.0319(7) Uani 1 1 d . . .
H68A H 0.1072 0.9857 0.4577 0.048 Uiso 1 1 calc R . .
H68B H 0.1373 1.0706 0.3998 0.048 Uiso 1 1 calc R . .
H68C H 0.1668 1.0687 0.4804 0.048 Uiso 1 1 calc R . .
C69 C 0.1702(4) 0.3044(3) 0.0056(3) 0.0876(19) Uani 1 1 d . . .
H69A H 0.1003 0.2777 0.0120 0.105 Uiso 1 1 calc R . .
H69B H 0.2325 0.2530 -0.0162 0.105 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 O2 1.9001(17) . ?
Co1 O1 1.9024(18) . ?
Co1 N2 1.999(2) . ?
Co1 N1 2.001(2) . ?
Co2 O4 1.9013(18) . ?
Co2 O3 1.9054(17) . ?
Co2 N3 2.001(2) . ?
Co2 N4 2.013(2) . ?
Cl1 C69 1.775(6) . ?
Cl2 C69 1.809(6) . ?
O1 C35 1.304(3) . ?
O2 C12 1.305(3) . ?
O3 C46 1.301(3) . ?
O4 C1 1.299(3) . ?
N1 C58 1.303(3) . ?
N1 C59 1.446(3) . ?
N2 C13 1.298(3) . ?
N2 C15 1.450(3) . ?
N3 C14 1.300(3) . ?
N3 C25 1.453(3) . ?
N4 C47 1.296(4) . ?
N4 C48 1.449(3) . ?
C1 C2 1.422(3) . ?
C1 C6 1.436(4) . ?
C2 C3 1.415(4) . ?
C2 C14 1.438(4) . ?
C3 C4 1.371(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.485(3) . ?
C7 C8 1.381(4) . ?
C7 C12 1.428(3) . ?
C8 C9 1.408(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.369(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.418(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.426(4) . ?
C11 C13 1.435(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C22 1.396(4) . ?
C15 C16 1.403(4) . ?
C16 C19 1.394(4) . ?
C16 C17 1.510(4) . ?
C17 C18 1.531(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.385(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.373(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.520(5) . ?
C23 C24 1.517(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(4) . ?
C25 C32 1.401(4) . ?
C26 C29 1.396(4) . ?
C26 C27 1.519(4) . ?
C27 C28 1.524(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.391(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.402(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.516(4) . ?
C33 C34 1.523(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.420(4) . ?
C35 C40 1.433(4) . ?
C36 C37 1.420(4) . ?
C36 C58 1.436(4) . ?
C37 C38 1.368(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.403(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.485(4) . ?
C41 C42 1.384(4) . ?
C41 C46 1.434(4) . ?
C42 C43 1.401(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.416(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.424(4) . ?
C45 C47 1.434(4) . ?
C47 H47A 0.9500 . ?
C48 C55 1.390(4) . ?
C48 C49 1.415(4) . ?
C49 C52 1.374(5) . ?
C49 C50 1.531(5) . ?
C50 C51 1.515(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.342(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.373(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.435(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.498(5) . ?
C56 C57 1.527(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9500 . ?
C59 C66 1.404(4) . ?
C59 C60 1.405(4) . ?
C60 C63 1.401(4) . ?
C60 C61 1.517(4) . ?
C61 C62 1.531(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.386(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.393(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.514(4) . ?
C67 C68 1.524(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 124.42(8) . . ?
O2 Co1 N2 93.52(8) . . ?
O1 Co1 N2 109.20(8) . . ?
O2 Co1 N1 109.11(8) . . ?
O1 Co1 N1 93.83(8) . . ?
N2 Co1 N1 130.26(9) . . ?
O4 Co2 O3 123.79(8) . . ?
O4 Co2 N3 93.19(8) . . ?
O3 Co2 N3 110.60(8) . . ?
O4 Co2 N4 107.02(8) . . ?
O3 Co2 N4 93.62(8) . . ?
N3 Co2 N4 132.11(9) . . ?
C35 O1 Co1 128.95(18) . . ?
C12 O2 Co1 127.36(16) . . ?
C46 O3 Co2 127.81(17) . . ?
C1 O4 Co2 129.40(16) . . ?
C58 N1 C59 115.9(2) . . ?
C58 N1 Co1 122.32(18) . . ?
C59 N1 Co1 121.26(16) . . ?
C13 N2 C15 117.4(2) . . ?
C13 N2 Co1 121.84(17) . . ?
C15 N2 Co1 120.40(16) . . ?
C14 N3 C25 115.9(2) . . ?
C14 N3 Co2 122.67(17) . . ?
C25 N3 Co2 121.33(17) . . ?
C47 N4 C48 116.8(2) . . ?
C47 N4 Co2 122.25(18) . . ?
C48 N4 Co2 119.87(17) . . ?
O4 C1 C2 123.6(2) . . ?
O4 C1 C6 118.3(2) . . ?
C2 C1 C6 118.1(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C14 117.5(2) . . ?
C1 C2 C14 123.0(2) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C7 122.8(2) . . ?
C1 C6 C7 117.1(2) . . ?
C8 C7 C12 120.0(2) . . ?
C8 C7 C6 122.8(2) . . ?
C12 C7 C6 117.2(2) . . ?
C7 C8 C9 121.6(2) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 C13 117.2(2) . . ?
C12 C11 C13 123.6(2) . . ?
O2 C12 C11 123.1(2) . . ?
O2 C12 C7 118.5(2) . . ?
C11 C12 C7 118.4(2) . . ?
N2 C13 C11 127.3(2) . . ?
N2 C13 H13A 116.3 . . ?
C11 C13 H13A 116.3 . . ?
N3 C14 C2 127.7(2) . . ?
N3 C14 H14A 116.1 . . ?
C2 C14 H14A 116.1 . . ?
C22 C15 C16 122.6(3) . . ?
C22 C15 N2 119.1(2) . . ?
C16 C15 N2 118.2(2) . . ?
C19 C16 C15 117.4(3) . . ?
C19 C16 C17 120.2(3) . . ?
C15 C16 C17 122.3(3) . . ?
C16 C17 C18 112.4(3) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 121.0(3) . . ?
C20 C19 H19A 119.5 . . ?
C16 C19 H19A 119.5 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C15 C22 C21 117.2(3) . . ?
C15 C22 C23 123.2(3) . . ?
C21 C22 C23 119.6(3) . . ?
C24 C23 C22 113.1(3) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C32 123.2(2) . . ?
C26 C25 N3 118.0(2) . . ?
C32 C25 N3 118.8(2) . . ?
C29 C26 C25 117.2(2) . . ?
C29 C26 C27 122.9(2) . . ?
C25 C26 C27 119.9(2) . . ?
C26 C27 C28 116.0(2) . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C26 120.9(3) . . ?
C30 C29 H29A 119.5 . . ?
C26 C29 H29A 119.5 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C25 C32 C31 117.1(2) . . ?
C25 C32 C33 120.1(2) . . ?
C31 C32 C33 122.7(2) . . ?
C32 C33 C34 115.6(2) . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
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 . . ?
O1 C35 C36 123.3(2) . . ?
O1 C35 C40 118.3(2) . . ?
C36 C35 C40 118.3(2) . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 C58 123.6(2) . . ?
C37 C36 C58 116.7(2) . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
C39 C40 C35 119.6(3) . . ?
C39 C40 C41 122.3(3) . . ?
C35 C40 C41 118.1(2) . . ?
C42 C41 C46 119.5(3) . . ?
C42 C41 C40 122.5(2) . . ?
C46 C41 C40 118.0(2) . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 C47 116.2(3) . . ?
C46 C45 C47 123.7(3) . . ?
O3 C46 C45 123.5(2) . . ?
O3 C46 C41 118.5(3) . . ?
C45 C46 C41 118.1(3) . . ?
N4 C47 C45 127.5(3) . . ?
N4 C47 H47A 116.3 . . ?
C45 C47 H47A 116.3 . . ?
C55 C48 C49 121.8(3) . . ?
C55 C48 N4 121.1(3) . . ?
C49 C48 N4 117.1(2) . . ?
C52 C49 C48 118.8(3) . . ?
C52 C49 C50 119.0(3) . . ?
C48 C49 C50 122.1(3) . . ?
C51 C50 C49 112.9(3) . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C49 120.7(4) . . ?
C53 C52 H52A 119.7 . . ?
C49 C52 H52A 119.7 . . ?
C52 C53 C54 122.2(3) . . ?
C52 C53 H53A 118.9 . . ?
C54 C53 H53A 118.9 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C48 C55 C54 116.5(3) . . ?
C48 C55 C56 122.8(3) . . ?
C54 C55 C56 120.7(3) . . ?
C55 C56 C57 111.4(3) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 C36 127.6(2) . . ?
N1 C58 H58A 116.2 . . ?
C36 C58 H58A 116.2 . . ?
C66 C59 C60 122.4(2) . . ?
C66 C59 N1 118.1(2) . . ?
C60 C59 N1 119.5(2) . . ?
C63 C60 C59 117.6(2) . . ?
C63 C60 C61 122.2(2) . . ?
C59 C60 C61 120.1(2) . . ?
C60 C61 C62 116.0(3) . . ?
C60 C61 H61A 108.3 . . ?
C62 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
C62 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C60 120.8(3) . . ?
C64 C63 H63A 119.6 . . ?
C60 C63 H63A 119.6 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C64 C65 C66 121.3(3) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C59 117.6(2) . . ?
C65 C66 C67 119.6(2) . . ?
C59 C66 C67 122.8(2) . . ?
C66 C67 C68 112.8(2) . . ?
C66 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl1 C69 Cl2 113.2(2) . . ?
Cl1 C69 H69A 108.9 . . ?
Cl2 C69 H69A 108.9 . . ?
Cl1 C69 H69B 108.9 . . ?
Cl2 C69 H69B 108.9 . . ?
H69A C69 H69B 107.8 . . ?

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
O2 Co1 O1 C35 111.6(2) . . . . ?
N2 Co1 O1 C35 -139.9(2) . . . . ?
N1 Co1 O1 C35 -4.7(2) . . . . ?
O1 Co1 O2 C12 95.9(2) . . . . ?
N2 Co1 O2 C12 -20.3(2) . . . . ?
N1 Co1 O2 C12 -155.22(19) . . . . ?
O4 Co2 O3 C46 99.1(2) . . . . ?
N3 Co2 O3 C46 -152.0(2) . . . . ?
N4 Co2 O3 C46 -14.1(2) . . . . ?
O3 Co2 O4 C1 110.1(2) . . . . ?
N3 Co2 O4 C1 -7.4(2) . . . . ?
N4 Co2 O4 C1 -143.4(2) . . . . ?
O2 Co1 N1 C58 -126.65(19) . . . . ?
O1 Co1 N1 C58 1.9(2) . . . . ?
N2 Co1 N1 C58 121.11(19) . . . . ?
O2 Co1 N1 C59 44.71(19) . . . . ?
O1 Co1 N1 C59 173.22(18) . . . . ?
N2 Co1 N1 C59 -67.5(2) . . . . ?
O2 Co1 N2 C13 14.9(2) . . . . ?
O1 Co1 N2 C13 -113.5(2) . . . . ?
N1 Co1 N2 C13 133.7(2) . . . . ?
O2 Co1 N2 C15 -172.0(2) . . . . ?
O1 Co1 N2 C15 59.6(2) . . . . ?
N1 Co1 N2 C15 -53.2(2) . . . . ?
O4 Co2 N3 C14 6.6(2) . . . . ?
O3 Co2 N3 C14 -121.4(2) . . . . ?
N4 Co2 N3 C14 123.1(2) . . . . ?
O4 Co2 N3 C25 -176.51(18) . . . . ?
O3 Co2 N3 C25 55.5(2) . . . . ?
N4 Co2 N3 C25 -60.0(2) . . . . ?
O4 Co2 N4 C47 -119.9(2) . . . . ?
O3 Co2 N4 C47 7.1(2) . . . . ?
N3 Co2 N4 C47 129.3(2) . . . . ?
O4 Co2 N4 C48 48.0(2) . . . . ?
O3 Co2 N4 C48 175.07(19) . . . . ?
N3 Co2 N4 C48 -62.8(2) . . . . ?
Co2 O4 C1 C2 5.8(3) . . . . ?
Co2 O4 C1 C6 -176.07(16) . . . . ?
O4 C1 C2 C3 176.9(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
O4 C1 C2 C14 -1.1(4) . . . . ?
C6 C1 C2 C14 -179.2(2) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C14 C2 C3 C4 176.3(2) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 C7 176.3(2) . . . . ?
O4 C1 C6 C5 -175.1(2) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
O4 C1 C6 C7 6.4(3) . . . . ?
C2 C1 C6 C7 -175.4(2) . . . . ?
C5 C6 C7 C8 63.1(4) . . . . ?
C1 C6 C7 C8 -118.5(3) . . . . ?
C5 C6 C7 C12 -118.2(3) . . . . ?
C1 C6 C7 C12 60.2(3) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C13 179.4(3) . . . . ?
Co1 O2 C12 C11 17.2(3) . . . . ?
Co1 O2 C12 C7 -164.93(17) . . . . ?
C10 C11 C12 O2 175.9(2) . . . . ?
C13 C11 C12 O2 -3.0(4) . . . . ?
C10 C11 C12 C7 -1.9(4) . . . . ?
C13 C11 C12 C7 179.1(2) . . . . ?
C8 C7 C12 O2 -176.1(2) . . . . ?
C6 C7 C12 O2 5.1(3) . . . . ?
C8 C7 C12 C11 1.9(4) . . . . ?
C6 C7 C12 C11 -176.9(2) . . . . ?
C15 N2 C13 C11 179.1(3) . . . . ?
Co1 N2 C13 C11 -7.7(4) . . . . ?
C10 C11 C13 N2 179.6(3) . . . . ?
C12 C11 C13 N2 -1.4(4) . . . . ?
C25 N3 C14 C2 178.1(2) . . . . ?
Co2 N3 C14 C2 -4.9(4) . . . . ?
C3 C2 C14 N3 -177.1(2) . . . . ?
C1 C2 C14 N3 1.0(4) . . . . ?
C13 N2 C15 C22 93.5(3) . . . . ?
Co1 N2 C15 C22 -79.9(3) . . . . ?
C13 N2 C15 C16 -89.2(3) . . . . ?
Co1 N2 C15 C16 97.5(3) . . . . ?
C22 C15 C16 C19 1.3(4) . . . . ?
N2 C15 C16 C19 -175.9(3) . . . . ?
C22 C15 C16 C17 -175.9(3) . . . . ?
N2 C15 C16 C17 6.9(4) . . . . ?
C19 C16 C17 C18 -88.6(4) . . . . ?
C15 C16 C17 C18 88.5(3) . . . . ?
C15 C16 C19 C20 -0.5(5) . . . . ?
C17 C16 C19 C20 176.8(3) . . . . ?
C16 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C16 C15 C22 C21 -1.1(4) . . . . ?
N2 C15 C22 C21 176.1(3) . . . . ?
C16 C15 C22 C23 177.0(3) . . . . ?
N2 C15 C22 C23 -5.8(4) . . . . ?
C20 C21 C22 C15 0.1(5) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
C15 C22 C23 C24 -96.1(4) . . . . ?
C21 C22 C23 C24 82.0(4) . . . . ?
C14 N3 C25 C26 -87.0(3) . . . . ?
Co2 N3 C25 C26 95.9(3) . . . . ?
C14 N3 C25 C32 94.3(3) . . . . ?
Co2 N3 C25 C32 -82.8(3) . . . . ?
C32 C25 C26 C29 2.7(4) . . . . ?
N3 C25 C26 C29 -176.0(2) . . . . ?
C32 C25 C26 C27 -176.3(3) . . . . ?
N3 C25 C26 C27 5.1(4) . . . . ?
C29 C26 C27 C28 -0.7(4) . . . . ?
C25 C26 C27 C28 178.2(3) . . . . ?
C25 C26 C29 C30 -1.3(4) . . . . ?
C27 C26 C29 C30 177.6(3) . . . . ?
C26 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C26 C25 C32 C31 -2.0(4) . . . . ?
N3 C25 C32 C31 176.6(2) . . . . ?
C26 C25 C32 C33 176.7(3) . . . . ?
N3 C25 C32 C33 -4.7(4) . . . . ?
C30 C31 C32 C25 0.0(4) . . . . ?
C30 C31 C32 C33 -178.6(3) . . . . ?
C25 C32 C33 C34 -172.7(3) . . . . ?
C31 C32 C33 C34 5.9(4) . . . . ?
Co1 O1 C35 C36 7.4(4) . . . . ?
Co1 O1 C35 C40 -174.98(17) . . . . ?
O1 C35 C36 C37 175.5(2) . . . . ?
C40 C35 C36 C37 -2.1(4) . . . . ?
O1 C35 C36 C58 -6.3(4) . . . . ?
C40 C35 C36 C58 176.1(2) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C58 C36 C37 C38 -178.9(3) . . . . ?
C36 C37 C38 C39 2.4(4) . . . . ?
C37 C38 C39 C40 -1.3(5) . . . . ?
C38 C39 C40 C35 -1.5(4) . . . . ?
C38 C39 C40 C41 178.0(3) . . . . ?
O1 C35 C40 C39 -174.6(2) . . . . ?
C36 C35 C40 C39 3.2(4) . . . . ?
O1 C35 C40 C41 5.9(4) . . . . ?
C36 C35 C40 C41 -176.3(2) . . . . ?
C39 C40 C41 C42 60.4(4) . . . . ?
C35 C40 C41 C42 -120.1(3) . . . . ?
C39 C40 C41 C46 -119.7(3) . . . . ?
C35 C40 C41 C46 59.8(3) . . . . ?
C46 C41 C42 C43 -1.5(5) . . . . ?
C40 C41 C42 C43 178.5(3) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C42 C43 C44 C45 1.4(5) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C43 C44 C45 C47 -175.6(3) . . . . ?
Co2 O3 C46 C45 16.5(4) . . . . ?
Co2 O3 C46 C41 -165.08(18) . . . . ?
C44 C45 C46 O3 176.4(3) . . . . ?
C47 C45 C46 O3 -8.4(4) . . . . ?
C44 C45 C46 C41 -2.0(4) . . . . ?
C47 C45 C46 C41 173.2(3) . . . . ?
C42 C41 C46 O3 -175.8(2) . . . . ?
C40 C41 C46 O3 4.3(4) . . . . ?
C42 C41 C46 C45 2.7(4) . . . . ?
C40 C41 C46 C45 -177.2(2) . . . . ?
C48 N4 C47 C45 -171.2(3) . . . . ?
Co2 N4 C47 C45 -2.8(4) . . . . ?
C44 C45 C47 N4 176.9(3) . . . . ?
C46 C45 C47 N4 1.5(5) . . . . ?
C47 N4 C48 C55 -93.1(3) . . . . ?
Co2 N4 C48 C55 98.3(3) . . . . ?
C47 N4 C48 C49 89.8(3) . . . . ?
Co2 N4 C48 C49 -78.8(3) . . . . ?
C55 C48 C49 C52 -2.4(5) . . . . ?
N4 C48 C49 C52 174.6(3) . . . . ?
C55 C48 C49 C50 174.1(3) . . . . ?
N4 C48 C49 C50 -8.8(4) . . . . ?
C52 C49 C50 C51 87.4(4) . . . . ?
C48 C49 C50 C51 -89.2(4) . . . . ?
C48 C49 C52 C53 0.3(5) . . . . ?
C50 C49 C52 C53 -176.4(3) . . . . ?
C49 C52 C53 C54 1.9(6) . . . . ?
C52 C53 C54 C55 -2.0(6) . . . . ?
C49 C48 C55 C54 2.3(5) . . . . ?
N4 C48 C55 C54 -174.6(3) . . . . ?
C49 C48 C55 C56 -174.3(3) . . . . ?
N4 C48 C55 C56 8.7(5) . . . . ?
C53 C54 C55 C48 -0.2(5) . . . . ?
C53 C54 C55 C56 176.6(3) . . . . ?
C48 C55 C56 C57 97.8(4) . . . . ?
C54 C55 C56 C57 -78.8(5) . . . . ?
C59 N1 C58 C36 -173.7(2) . . . . ?
Co1 N1 C58 C36 -1.9(4) . . . . ?
C35 C36 C58 N1 3.7(4) . . . . ?
C37 C36 C58 N1 -178.1(2) . . . . ?
C58 N1 C59 C66 92.8(3) . . . . ?
Co1 N1 C59 C66 -79.1(3) . . . . ?
C58 N1 C59 C60 -87.3(3) . . . . ?
Co1 N1 C59 C60 100.8(2) . . . . ?
C66 C59 C60 C63 0.0(4) . . . . ?
N1 C59 C60 C63 -180.0(2) . . . . ?
C66 C59 C60 C61 -177.5(2) . . . . ?
N1 C59 C60 C61 2.6(4) . . . . ?
C63 C60 C61 C62 9.5(4) . . . . ?
C59 C60 C61 C62 -173.2(3) . . . . ?
C59 C60 C63 C64 -0.5(4) . . . . ?
C61 C60 C63 C64 176.8(3) . . . . ?
C60 C63 C64 C65 0.0(4) . . . . ?
C63 C64 C65 C66 1.1(4) . . . . ?
C64 C65 C66 C59 -1.6(4) . . . . ?
C64 C65 C66 C67 -178.9(2) . . . . ?
C60 C59 C66 C65 1.1(4) . . . . ?
N1 C59 C66 C65 -179.0(2) . . . . ?
C60 C59 C66 C67 178.3(2) . . . . ?
N1 C59 C66 C67 -1.8(4) . . . . ?
C65 C66 C67 C68 80.6(3) . . . . ?
C59 C66 C67 C68 -96.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.068

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.234 0.743 0.740 9 1 ' '
2 0.316 0.593 0.887 36 2 ' '
3 0.684 0.407 0.114 36 2 ' '
4 0.767 0.255 0.262 9 1 ' '
_platon_squeeze_details          
;
;

