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

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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1847035'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C63 H42 N9 O3 Co), 2(C2 H4 Cl4)'
_chemical_formula_sum            'C65 H46 Cl4 Co N9 O3'
_chemical_formula_weight         1201.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.0861(5)
_cell_length_b                   16.1493(5)
_cell_length_c                   25.2610(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.5320(10)
_cell_angle_gamma                90
_cell_volume                     5536.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    138(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.851
_cell_measurement_theta_max      27.540

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   0.772
_exptl_transmission_factor_max   0.790
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      138(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80825
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12722
_reflns_number_gt                9873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+11.2040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12722
_refine_ls_number_parameters     760
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.33314(3) 0.13846(2) 0.17228(2) 0.01690(10) Uani 1 1 d . . . . .
O1 O 0.25188(15) -0.01904(12) 0.14260(8) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.26260(15) 0.12554(12) 0.05568(8) 0.0243(4) Uani 1 1 d . . . . .
O3 O 0.29941(15) 0.14218(12) 0.27885(8) 0.0243(4) Uani 1 1 d . . . . .
N1 N 0.23552(16) 0.05473(13) 0.15261(9) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.13626(17) 0.16473(14) 0.15857(9) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.21848(17) 0.20366(14) 0.17056(9) 0.0197(5) Uani 1 1 d . . . . .
N4 N 0.32308(17) 0.15973(14) 0.09591(9) 0.0186(4) Uani 1 1 d . . . . .
N5 N 0.44664(17) 0.25168(14) 0.13433(9) 0.0205(5) Uani 1 1 d . . . . .
N6 N 0.42915(16) 0.22820(14) 0.17954(9) 0.0184(4) Uani 1 1 d . . . . .
N7 N 0.35300(17) 0.11618(14) 0.24932(9) 0.0193(4) Uani 1 1 d . . . . .
N8 N 0.48098(17) 0.03995(14) 0.23431(9) 0.0210(5) Uani 1 1 d . . . . .
N9 N 0.44309(16) 0.06237(14) 0.18414(9) 0.0184(4) Uani 1 1 d . . . . .
Cl1 Cl -0.00049(10) -0.40398(8) 0.24716(6) 0.0703(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18833(9) -0.32585(8) 0.29769(7) 0.0780(4) Uani 1 1 d . . . . .
C1 C 0.2126(2) 0.28741(17) 0.18835(11) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.1636(2) 0.30474(19) 0.22794(12) 0.0286(6) Uani 1 1 d . . . . .
H2A H 0.1345 0.2615 0.2437 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1579(3) 0.3861(2) 0.24411(14) 0.0356(7) Uani 1 1 d . . . . .
H3A H 0.1242 0.3989 0.2710 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2011(2) 0.4489(2) 0.22115(15) 0.0350(7) Uani 1 1 d . . . . .
H4A H 0.1970 0.5046 0.2325 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2498(2) 0.43095(19) 0.18202(14) 0.0315(7) Uani 1 1 d . . . . .
H5A H 0.2789 0.4743 0.1663 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2566(2) 0.34992(18) 0.16549(12) 0.0257(6) Uani 1 1 d . . . . .
H6A H 0.2909 0.3372 0.1388 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1430(2) 0.08366(17) 0.14533(11) 0.0206(5) Uani 1 1 d . . . . .
C8 C 0.0862(2) -0.07525(19) 0.18733(13) 0.0288(6) Uani 1 1 d . . . . .
H8A H 0.1413 -0.0462 0.2095 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0636(3) -0.1526(2) 0.20281(15) 0.0356(7) Uani 1 1 d . . . . .
H9A H 0.1040 -0.1769 0.2353 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0188(3) -0.1965(2) 0.17119(15) 0.0384(8) Uani 1 1 d . . . . .
H10A H -0.0315 -0.2511 0.1816 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0792(3) -0.1618(2) 0.12646(14) 0.0345(7) Uani 1 1 d . . . . .
H11A H -0.1366 -0.1908 0.1070 0.041 Uiso 1 1 calc R U . . .
C12 C -0.1489(2) 0.0563(2) -0.01414(13) 0.0322(7) Uani 1 1 d . . . . .
H12A H -0.2070 0.0279 -0.0333 0.039 Uiso 1 1 calc R U . . .
C13 C -0.1201(2) 0.1247(2) -0.03677(13) 0.0331(7) Uani 1 1 d . . . . .
H13A H -0.1576 0.1434 -0.0718 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0347(2) 0.1685(2) -0.00867(13) 0.0304(6) Uani 1 1 d . . . . .
H14A H -0.0157 0.2167 -0.0248 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0207(2) 0.14212(19) 0.04135(12) 0.0273(6) Uani 1 1 d . . . . .
H15A H 0.0781 0.1722 0.0595 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0521(2) 0.03786(17) 0.11736(12) 0.0226(5) Uani 1 1 d . . . . .
C17 C -0.1179(2) -0.0475(2) 0.05951(13) 0.0296(6) Uani 1 1 d . . . . .
H17A H -0.1769 -0.0751 0.0408 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0276(2) -0.03811(17) 0.13803(12) 0.0240(6) Uani 1 1 d . . . . .
C19 C -0.0589(2) -0.08178(19) 0.10755(13) 0.0275(6) Uani 1 1 d . . . . .
C20 C -0.0931(2) 0.02623(19) 0.03808(12) 0.0269(6) Uani 1 1 d . . . . .
C21 C -0.0059(2) 0.07009(18) 0.06708(12) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.4918(2) 0.26459(16) 0.22801(10) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.5892(2) 0.28297(19) 0.23057(12) 0.0263(6) Uani 1 1 d . . . . .
H23A H 0.6150 0.2719 0.2002 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6484(2) 0.3179(2) 0.27845(13) 0.0320(7) Uani 1 1 d . . . . .
H24A H 0.7155 0.3301 0.2811 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6094(2) 0.33503(19) 0.32245(12) 0.0304(7) Uani 1 1 d . . . . .
H25A H 0.6505 0.3581 0.3552 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5118(2) 0.31881(17) 0.31883(11) 0.0263(6) Uani 1 1 d . . . . .
H26A H 0.4853 0.3324 0.3486 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4520(2) 0.28239(17) 0.27151(11) 0.0215(5) Uani 1 1 d . . . . .
H27A H 0.3851 0.2699 0.2690 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3869(2) 0.21666(16) 0.08804(10) 0.0193(5) Uani 1 1 d . . . . .
C29 C 0.2256(2) 0.30182(18) 0.00899(12) 0.0275(6) Uani 1 1 d . . . . .
H29A H 0.2159 0.2839 0.0430 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1521(3) 0.3438(2) -0.02746(13) 0.0329(7) Uani 1 1 d . . . . .
H30A H 0.0924 0.3556 -0.0182 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1637(3) 0.3700(2) -0.07903(13) 0.0357(7) Uani 1 1 d . . . . .
H31A H 0.1115 0.3981 -0.1042 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2483(3) 0.35507(19) -0.09238(12) 0.0329(7) Uani 1 1 d . . . . .
H32A H 0.2552 0.3730 -0.1270 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5901(2) 0.25303(19) -0.04311(12) 0.0302(7) Uani 1 1 d . . . . .
H33A H 0.5983 0.2738 -0.0768 0.036 Uiso 1 1 calc R U . . .
C34 C 0.6668(3) 0.2163(2) -0.00726(14) 0.0336(7) Uani 1 1 d . . . . .
H34A H 0.7287 0.2129 -0.0154 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6555(2) 0.18243(19) 0.04274(13) 0.0304(6) Uani 1 1 d . . . . .
H35A H 0.7092 0.1546 0.0671 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5679(2) 0.18968(18) 0.05604(12) 0.0255(6) Uani 1 1 d . . . . .
H36A H 0.5613 0.1669 0.0896 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3959(2) 0.24350(16) 0.03338(10) 0.0211(5) Uani 1 1 d . . . . .
C38 C 0.4176(2) 0.30030(18) -0.06780(11) 0.0269(6) Uani 1 1 d . . . . .
H38A H 0.4248 0.3190 -0.1022 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3169(2) 0.28460(17) -0.00339(11) 0.0231(6) Uani 1 1 d . . . . .
C40 C 0.3282(2) 0.31262(17) -0.05533(11) 0.0255(6) Uani 1 1 d . . . . .
C41 C 0.4863(2) 0.23100(16) 0.02016(11) 0.0213(5) Uani 1 1 d . . . . .
C42 C 0.4965(2) 0.26145(17) -0.03147(11) 0.0253(6) Uani 1 1 d . . . . .
C43 C 0.4972(2) 0.03061(16) 0.14768(10) 0.0200(5) Uani 1 1 d . . . . .
C44 C 0.4456(2) 0.00114(16) 0.09613(10) 0.0207(5) Uani 1 1 d . . . . .
H44A H 0.3760 0.0064 0.0839 0.025 Uiso 1 1 calc R U . . .
C45 C 0.4978(2) -0.03614(18) 0.06292(11) 0.0269(6) Uani 1 1 d . . . . .
H45A H 0.4634 -0.0575 0.0280 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5994(2) -0.04244(19) 0.08030(12) 0.0301(6) Uani 1 1 d . . . . .
H46A H 0.6343 -0.0682 0.0574 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6504(2) -0.0113(2) 0.13113(13) 0.0330(7) Uani 1 1 d . . . . .
H47A H 0.7202 -0.0146 0.1426 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5994(2) 0.02474(19) 0.16521(12) 0.0268(6) Uani 1 1 d . . . . .
H48A H 0.6341 0.0453 0.2003 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4316(2) 0.06774(16) 0.27054(10) 0.0210(5) Uani 1 1 d . . . . .
C50 C 0.6256(2) 0.11611(19) 0.33937(13) 0.0309(7) Uani 1 1 d . . . . .
H50A H 0.6020 0.1401 0.3039 0.037 Uiso 1 1 calc R U . . .
C51 C 0.7183(3) 0.1346(2) 0.37018(15) 0.0385(8) Uani 1 1 d . . . . .
H51A H 0.7581 0.1715 0.3562 0.046 Uiso 1 1 calc R U . . .
C52 C 0.7560(3) 0.0989(3) 0.42329(15) 0.0457(9) Uani 1 1 d . . . . .
H52A H 0.8213 0.1111 0.4442 0.055 Uiso 1 1 calc R U . . .
C53 C 0.6991(3) 0.0477(3) 0.44398(14) 0.0455(10) Uani 1 1 d . . . . .
H53A H 0.7252 0.0242 0.4794 0.055 Uiso 1 1 calc R U . . .
C54 C 0.3806(3) -0.0907(2) 0.42894(14) 0.0445(10) Uani 1 1 d . . . . .
H54A H 0.4042 -0.1104 0.4655 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2889(3) -0.1108(2) 0.39979(17) 0.0481(10) Uani 1 1 d . . . . .
H55A H 0.2482 -0.1434 0.4161 0.058 Uiso 1 1 calc R U . . .
C56 C 0.2525(3) -0.0831(2) 0.34443(15) 0.0412(8) Uani 1 1 d . . . . .
H56A H 0.1883 -0.0986 0.3236 0.049 Uiso 1 1 calc R U . . .
C57 C 0.3099(3) -0.03411(19) 0.32115(13) 0.0325(7) Uani 1 1 d . . . . .
H57A H 0.2847 -0.0157 0.2843 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4671(2) 0.04036(17) 0.32860(11) 0.0248(6) Uani 1 1 d . . . . .
C59 C 0.5400(3) -0.0218(2) 0.43538(12) 0.0394(8) Uani 1 1 d . . . . .
H59A H 0.5650 -0.0442 0.4712 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5633(2) 0.06172(18) 0.35903(11) 0.0273(6) Uani 1 1 d . . . . .
C61 C 0.6008(3) 0.0280(2) 0.41393(12) 0.0355(8) Uani 1 1 d . . . . .
C62 C 0.4061(3) -0.01047(18) 0.35105(11) 0.0288(7) Uani 1 1 d . . . . .
C63 C 0.4438(3) -0.0402(2) 0.40631(12) 0.0350(8) Uani 1 1 d . . . . .
C64 C 0.0800(4) -0.3670(4) 0.3083(2) 0.0777(16) Uani 1 1 d . . . . .
H64A H 0.0461 -0.3236 0.3242 0.093 Uiso 1 1 calc R U . . .
H64B H 0.0970 -0.4129 0.3352 0.093 Uiso 1 1 calc R U . . .
C65A C 0.0272(6) 0.9190(6) 0.3908(4) 0.0643(15) Uani 0.5 1 d D U P A 1
H65A H 0.0812 0.9510 0.3822 0.077 Uiso 0.5 1 calc R U P A 1
H65B H -0.0317 0.9266 0.3595 0.077 Uiso 0.5 1 calc R U P A 1
Cl3A Cl 0.0015(7) 0.9666(6) 0.4484(3) 0.207(4) Uani 0.5 1 d D U P A 1
Cl4A Cl 0.0613(7) 0.8100(5) 0.3918(4) 0.208(4) Uani 0.5 1 d D U P A 1
C65B C 0.0528(6) 0.9161(5) 0.4461(4) 0.0643(15) Uani 0.5 1 d D U P B 2
H65C H 0.0621 0.9072 0.4860 0.077 Uiso 0.5 1 calc R U P B 2
H65D H 0.1146 0.9405 0.4416 0.077 Uiso 0.5 1 calc R U P B 2
Cl3B Cl -0.0358(2) 0.9858(2) 0.42537(16) 0.0757(10) Uani 0.5 1 d D U P B 2
Cl4B Cl 0.0382(3) 0.82189(19) 0.41509(18) 0.0709(8) Uani 0.5 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.897(2) . ?
Co1 N3 1.919(2) . ?
Co1 N7 1.924(2) . ?
Co1 N4 1.927(2) . ?
Co1 N9 1.936(2) . ?
Co1 N6 1.957(2) . ?
O1 N1 1.252(3) . ?
O2 N4 1.265(3) . ?
O3 N7 1.267(3) . ?
N1 C7 1.350(4) . ?
N2 N3 1.281(3) . ?
N2 C7 1.361(4) . ?
N3 C1 1.435(3) . ?
N4 C28 1.337(3) . ?
N5 N6 1.288(3) . ?
N5 C28 1.367(3) . ?
N6 C22 1.430(3) . ?
N7 C49 1.345(4) . ?
N8 N9 1.288(3) . ?
N8 C49 1.365(3) . ?
N9 C43 1.438(3) . ?
Cl1 C64 1.758(6) . ?
Cl2 C64 1.750(5) . ?
C1 C2 1.387(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.384(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C16 1.483(4) . ?
C8 C9 1.371(4) . ?
C8 C18 1.429(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.412(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.342(5) . ?
C10 H10A 0.9500 . ?
C11 C19 1.433(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.355(5) . ?
C12 C20 1.427(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.412(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.363(4) . ?
C14 H14A 0.9500 . ?
C15 C21 1.431(4) . ?
C15 H15A 0.9500 . ?
C16 C18 1.412(4) . ?
C16 C21 1.413(4) . ?
C17 C19 1.389(5) . ?
C17 C20 1.390(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.440(4) . ?
C20 C21 1.438(4) . ?
C22 C23 1.388(4) . ?
C22 C27 1.391(4) . ?
C23 C24 1.392(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C37 1.484(3) . ?
C29 C30 1.367(4) . ?
C29 C39 1.430(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.420(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.344(5) . ?
C31 H31A 0.9500 . ?
C32 C40 1.431(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.347(5) . ?
C33 C42 1.432(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.424(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.368(4) . ?
C35 H35A 0.9500 . ?
C36 C41 1.425(4) . ?
C36 H36A 0.9500 . ?
C37 C39 1.410(4) . ?
C37 C41 1.415(4) . ?
C38 C42 1.387(4) . ?
C38 C40 1.392(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.437(4) . ?
C41 C42 1.437(4) . ?
C43 C48 1.392(4) . ?
C43 C44 1.394(4) . ?
C44 C45 1.392(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C58 1.484(4) . ?
C50 C51 1.362(5) . ?
C50 C60 1.422(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.426(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.351(6) . ?
C52 H52A 0.9500 . ?
C53 C61 1.426(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.345(6) . ?
C54 C63 1.434(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.426(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.371(5) . ?
C56 H56A 0.9500 . ?
C57 C62 1.416(5) . ?
C57 H57A 0.9500 . ?
C58 C60 1.410(4) . ?
C58 C62 1.412(4) . ?
C59 C61 1.386(5) . ?
C59 C63 1.389(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.451(4) . ?
C62 C63 1.437(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65A Cl3A 1.767(10) . ?
C65A Cl4A 1.823(10) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65B Cl3B 1.658(9) . ?
C65B Cl4B 1.699(9) . ?
C65B H65C 0.9900 . ?
C65B H65D 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
N1 Co1 N3 80.71(10) . . ?
N1 Co1 N7 91.75(9) . . ?
N3 Co1 N7 91.09(9) . . ?
N1 Co1 N4 90.63(9) . . ?
N3 Co1 N4 92.51(9) . . ?
N7 Co1 N4 175.97(10) . . ?
N1 Co1 N9 94.70(9) . . ?
N3 Co1 N9 170.14(9) . . ?
N7 Co1 N9 80.28(9) . . ?
N4 Co1 N9 96.28(9) . . ?
N1 Co1 N6 170.54(9) . . ?
N3 Co1 N6 98.75(10) . . ?
N7 Co1 N6 97.71(9) . . ?
N4 Co1 N6 79.95(9) . . ?
N9 Co1 N6 87.22(9) . . ?
O1 N1 C7 121.7(2) . . ?
O1 N1 Co1 124.84(18) . . ?
C7 N1 Co1 113.25(18) . . ?
N3 N2 C7 114.4(2) . . ?
N2 N3 C1 114.3(2) . . ?
N2 N3 Co1 116.00(18) . . ?
C1 N3 Co1 129.01(18) . . ?
O2 N4 C28 121.0(2) . . ?
O2 N4 Co1 125.43(17) . . ?
C28 N4 Co1 113.52(17) . . ?
N6 N5 C28 114.6(2) . . ?
N5 N6 C22 114.7(2) . . ?
N5 N6 Co1 115.24(17) . . ?
C22 N6 Co1 129.58(17) . . ?
O3 N7 C49 121.0(2) . . ?
O3 N7 Co1 125.84(18) . . ?
C49 N7 Co1 113.15(17) . . ?
N9 N8 C49 114.6(2) . . ?
N8 N9 C43 112.3(2) . . ?
N8 N9 Co1 115.73(17) . . ?
C43 N9 Co1 131.78(17) . . ?
C2 C1 C6 121.1(3) . . ?
C2 C1 N3 119.9(2) . . ?
C6 C1 N3 119.0(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
N1 C7 N2 115.3(2) . . ?
N1 C7 C16 124.8(2) . . ?
N2 C7 C16 119.3(2) . . ?
C9 C8 C18 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C18 C8 H8A 119.8 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C19 121.3(3) . . ?
C10 C11 H11A 119.4 . . ?
C19 C11 H11A 119.4 . . ?
C13 C12 C20 120.9(3) . . ?
C13 C12 H12A 119.5 . . ?
C20 C12 H12A 119.5 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C21 121.4(3) . . ?
C14 C15 H15A 119.3 . . ?
C21 C15 H15A 119.3 . . ?
C18 C16 C21 120.8(3) . . ?
C18 C16 C7 121.5(3) . . ?
C21 C16 C7 117.5(2) . . ?
C19 C17 C20 121.8(3) . . ?
C19 C17 H17A 119.1 . . ?
C20 C17 H17A 119.1 . . ?
C16 C18 C8 123.1(3) . . ?
C16 C18 C19 118.9(3) . . ?
C8 C18 C19 118.0(3) . . ?
C17 C19 C11 121.6(3) . . ?
C17 C19 C18 119.6(3) . . ?
C11 C19 C18 118.7(3) . . ?
C17 C20 C12 121.2(3) . . ?
C17 C20 C21 119.5(3) . . ?
C12 C20 C21 119.1(3) . . ?
C16 C21 C15 123.3(3) . . ?
C16 C21 C20 119.1(3) . . ?
C15 C21 C20 117.5(3) . . ?
C23 C22 C27 121.4(3) . . ?
C23 C22 N6 120.2(2) . . ?
C27 C22 N6 118.3(2) . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 119.1(3) . . ?
C22 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
N4 C28 N5 116.2(2) . . ?
N4 C28 C37 124.5(2) . . ?
N5 C28 C37 119.2(2) . . ?
C30 C29 C39 120.8(3) . . ?
C30 C29 H29A 119.6 . . ?
C39 C29 H29A 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C40 121.1(3) . . ?
C31 C32 H32A 119.5 . . ?
C40 C32 H32A 119.5 . . ?
C34 C33 C42 121.3(3) . . ?
C34 C33 H33A 119.3 . . ?
C42 C33 H33A 119.3 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C41 120.7(3) . . ?
C35 C36 H36A 119.6 . . ?
C41 C36 H36A 119.6 . . ?
C39 C37 C41 120.9(2) . . ?
C39 C37 C28 120.1(2) . . ?
C41 C37 C28 119.0(2) . . ?
C42 C38 C40 121.8(2) . . ?
C42 C38 H38A 119.1 . . ?
C40 C38 H38A 119.1 . . ?
C37 C39 C29 123.0(2) . . ?
C37 C39 C40 119.3(3) . . ?
C29 C39 C40 117.7(3) . . ?
C38 C40 C32 121.4(3) . . ?
C38 C40 C39 119.4(3) . . ?
C32 C40 C39 119.2(3) . . ?
C37 C41 C36 122.7(2) . . ?
C37 C41 C42 118.7(3) . . ?
C36 C41 C42 118.6(3) . . ?
C38 C42 C33 121.7(3) . . ?
C38 C42 C41 119.9(3) . . ?
C33 C42 C41 118.4(3) . . ?
C48 C43 C44 120.6(2) . . ?
C48 C43 N9 120.1(2) . . ?
C44 C43 N9 119.2(2) . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C43 119.6(3) . . ?
C47 C48 H48A 120.2 . . ?
C43 C48 H48A 120.2 . . ?
N7 C49 N8 115.9(2) . . ?
N7 C49 C58 126.2(2) . . ?
N8 C49 C58 117.9(2) . . ?
C51 C50 C60 121.5(3) . . ?
C51 C50 H50A 119.2 . . ?
C60 C50 H50A 119.2 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C61 121.6(3) . . ?
C52 C53 H53A 119.2 . . ?
C61 C53 H53A 119.2 . . ?
C55 C54 C63 121.8(3) . . ?
C55 C54 H54A 119.1 . . ?
C63 C54 H54A 119.1 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C62 121.1(3) . . ?
C56 C57 H57A 119.4 . . ?
C62 C57 H57A 119.4 . . ?
C60 C58 C62 121.5(3) . . ?
C60 C58 C49 119.0(3) . . ?
C62 C58 C49 119.4(3) . . ?
C61 C59 C63 122.3(3) . . ?
C61 C59 H59A 118.9 . . ?
C63 C59 H59A 118.9 . . ?
C58 C60 C50 123.6(3) . . ?
C58 C60 C61 118.7(3) . . ?
C50 C60 C61 117.7(3) . . ?
C59 C61 C53 122.3(3) . . ?
C59 C61 C60 119.1(3) . . ?
C53 C61 C60 118.5(3) . . ?
C58 C62 C57 122.7(3) . . ?
C58 C62 C63 118.6(3) . . ?
C57 C62 C63 118.7(3) . . ?
C59 C63 C54 122.2(3) . . ?
C59 C63 C62 119.8(3) . . ?
C54 C63 C62 118.0(3) . . ?
Cl2 C64 Cl1 112.2(3) . . ?
Cl2 C64 H64A 109.2 . . ?
Cl1 C64 H64A 109.2 . . ?
Cl2 C64 H64B 109.2 . . ?
Cl1 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
Cl3A C65A Cl4A 121.3(7) . . ?
Cl3A C65A H65A 107.0 . . ?
Cl4A C65A H65A 107.0 . . ?
Cl3A C65A H65B 107.0 . . ?
Cl4A C65A H65B 107.0 . . ?
H65A C65A H65B 106.7 . . ?
Cl3B C65B Cl4B 118.3(6) . . ?
Cl3B C65B H65C 107.7 . . ?
Cl4B C65B H65C 107.7 . . ?
Cl3B C65B H65D 107.7 . . ?
Cl4B C65B H65D 107.7 . . ?
H65C C65B H65D 107.1 . . ?

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
N3 Co1 N1 O1 177.5(2) . . . . ?
N7 Co1 N1 O1 -91.7(2) . . . . ?
N4 Co1 N1 O1 85.1(2) . . . . ?
N9 Co1 N1 O1 -11.3(2) . . . . ?
N3 Co1 N1 C7 3.17(18) . . . . ?
N7 Co1 N1 C7 93.99(19) . . . . ?
N4 Co1 N1 C7 -89.27(19) . . . . ?
N9 Co1 N1 C7 174.38(18) . . . . ?
C7 N2 N3 C1 -175.7(2) . . . . ?
C7 N2 N3 Co1 -4.2(3) . . . . ?
C28 N5 N6 C22 179.8(2) . . . . ?
C28 N5 N6 Co1 7.2(3) . . . . ?
C49 N8 N9 C43 -179.3(2) . . . . ?
C49 N8 N9 Co1 5.6(3) . . . . ?
N2 N3 C1 C2 48.0(4) . . . . ?
Co1 N3 C1 C2 -122.2(3) . . . . ?
N2 N3 C1 C6 -132.1(3) . . . . ?
Co1 N3 C1 C6 57.6(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
N3 C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
N3 C1 C6 C5 179.1(3) . . . . ?
O1 N1 C7 N2 179.1(2) . . . . ?
Co1 N1 C7 N2 -6.3(3) . . . . ?
O1 N1 C7 C16 -10.0(4) . . . . ?
Co1 N1 C7 C16 164.6(2) . . . . ?
N3 N2 C7 N1 6.9(3) . . . . ?
N3 N2 C7 C16 -164.6(2) . . . . ?
C18 C8 C9 C10 -1.2(5) . . . . ?
C8 C9 C10 C11 -2.9(5) . . . . ?
C9 C10 C11 C19 3.9(5) . . . . ?
C20 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C21 -0.4(5) . . . . ?
N1 C7 C16 C18 62.2(4) . . . . ?
N2 C7 C16 C18 -127.2(3) . . . . ?
N1 C7 C16 C21 -113.6(3) . . . . ?
N2 C7 C16 C21 57.0(3) . . . . ?
C21 C16 C18 C8 177.1(3) . . . . ?
C7 C16 C18 C8 1.4(4) . . . . ?
C21 C16 C18 C19 -1.2(4) . . . . ?
C7 C16 C18 C19 -176.8(2) . . . . ?
C9 C8 C18 C16 -174.2(3) . . . . ?
C9 C8 C18 C19 4.1(4) . . . . ?
C20 C17 C19 C11 -173.5(3) . . . . ?
C20 C17 C19 C18 3.6(4) . . . . ?
C10 C11 C19 C17 176.2(3) . . . . ?
C10 C11 C19 C18 -0.9(4) . . . . ?
C16 C18 C19 C17 -1.9(4) . . . . ?
C8 C18 C19 C17 179.8(3) . . . . ?
C16 C18 C19 C11 175.3(3) . . . . ?
C8 C18 C19 C11 -3.1(4) . . . . ?
C19 C17 C20 C12 173.4(3) . . . . ?
C19 C17 C20 C21 -2.1(4) . . . . ?
C13 C12 C20 C17 -174.9(3) . . . . ?
C13 C12 C20 C21 0.7(4) . . . . ?
C18 C16 C21 C15 -173.4(3) . . . . ?
C7 C16 C21 C15 2.4(4) . . . . ?
C18 C16 C21 C20 2.6(4) . . . . ?
C7 C16 C21 C20 178.4(2) . . . . ?
C14 C15 C21 C16 176.4(3) . . . . ?
C14 C15 C21 C20 0.3(4) . . . . ?
C17 C20 C21 C16 -1.0(4) . . . . ?
C12 C20 C21 C16 -176.6(3) . . . . ?
C17 C20 C21 C15 175.3(3) . . . . ?
C12 C20 C21 C15 -0.4(4) . . . . ?
N5 N6 C22 C23 -33.7(4) . . . . ?
Co1 N6 C22 C23 137.6(2) . . . . ?
N5 N6 C22 C27 144.9(2) . . . . ?
Co1 N6 C22 C27 -43.8(3) . . . . ?
C27 C22 C23 C24 1.7(4) . . . . ?
N6 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C27 2.2(5) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
N6 C22 C27 C26 -179.2(2) . . . . ?
C25 C26 C27 C22 -1.4(4) . . . . ?
O2 N4 C28 N5 177.8(2) . . . . ?
Co1 N4 C28 N5 -1.4(3) . . . . ?
O2 N4 C28 C37 -1.8(4) . . . . ?
Co1 N4 C28 C37 178.9(2) . . . . ?
N6 N5 C28 N4 -3.8(4) . . . . ?
N6 N5 C28 C37 175.9(2) . . . . ?
C39 C29 C30 C31 1.2(5) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C31 C32 C40 0.1(5) . . . . ?
C42 C33 C34 C35 1.9(5) . . . . ?
C33 C34 C35 C36 -2.6(5) . . . . ?
C34 C35 C36 C41 0.1(4) . . . . ?
N4 C28 C37 C39 64.6(4) . . . . ?
N5 C28 C37 C39 -115.1(3) . . . . ?
N4 C28 C37 C41 -118.7(3) . . . . ?
N5 C28 C37 C41 61.7(3) . . . . ?
C41 C37 C39 C29 -177.3(3) . . . . ?
C28 C37 C39 C29 -0.6(4) . . . . ?
C41 C37 C39 C40 1.2(4) . . . . ?
C28 C37 C39 C40 177.9(2) . . . . ?
C30 C29 C39 C37 178.3(3) . . . . ?
C30 C29 C39 C40 -0.2(4) . . . . ?
C42 C38 C40 C32 178.0(3) . . . . ?
C42 C38 C40 C39 0.1(4) . . . . ?
C31 C32 C40 C38 -177.0(3) . . . . ?
C31 C32 C40 C39 0.9(5) . . . . ?
C37 C39 C40 C38 -1.4(4) . . . . ?
C29 C39 C40 C38 177.1(3) . . . . ?
C37 C39 C40 C32 -179.4(3) . . . . ?
C29 C39 C40 C32 -0.8(4) . . . . ?
C39 C37 C41 C36 -179.9(3) . . . . ?
C28 C37 C41 C36 3.4(4) . . . . ?
C39 C37 C41 C42 0.3(4) . . . . ?
C28 C37 C41 C42 -176.4(2) . . . . ?
C35 C36 C41 C37 -176.9(3) . . . . ?
C35 C36 C41 C42 2.9(4) . . . . ?
C40 C38 C42 C33 -176.4(3) . . . . ?
C40 C38 C42 C41 1.4(4) . . . . ?
C34 C33 C42 C38 179.1(3) . . . . ?
C34 C33 C42 C41 1.2(4) . . . . ?
C37 C41 C42 C38 -1.7(4) . . . . ?
C36 C41 C42 C38 178.6(3) . . . . ?
C37 C41 C42 C33 176.3(2) . . . . ?
C36 C41 C42 C33 -3.5(4) . . . . ?
N8 N9 C43 C48 -36.6(3) . . . . ?
Co1 N9 C43 C48 137.4(2) . . . . ?
N8 N9 C43 C44 139.4(3) . . . . ?
Co1 N9 C43 C44 -46.6(3) . . . . ?
C48 C43 C44 C45 1.5(4) . . . . ?
N9 C43 C44 C45 -174.4(2) . . . . ?
C43 C44 C45 C46 -1.2(4) . . . . ?
C44 C45 C46 C47 -0.2(5) . . . . ?
C45 C46 C47 C48 1.4(5) . . . . ?
C46 C47 C48 C43 -1.0(5) . . . . ?
C44 C43 C48 C47 -0.4(4) . . . . ?
N9 C43 C48 C47 175.5(3) . . . . ?
O3 N7 C49 N8 176.8(2) . . . . ?
Co1 N7 C49 N8 -2.7(3) . . . . ?
O3 N7 C49 C58 -1.4(4) . . . . ?
Co1 N7 C49 C58 179.2(2) . . . . ?
N9 N8 C49 N7 -1.9(4) . . . . ?
N9 N8 C49 C58 176.4(2) . . . . ?
C60 C50 C51 C52 0.6(5) . . . . ?
C50 C51 C52 C53 -1.4(5) . . . . ?
C51 C52 C53 C61 -0.1(5) . . . . ?
C63 C54 C55 C56 1.1(6) . . . . ?
C54 C55 C56 C57 -1.7(6) . . . . ?
C55 C56 C57 C62 0.4(5) . . . . ?
N7 C49 C58 C60 -120.4(3) . . . . ?
N8 C49 C58 C60 61.5(4) . . . . ?
N7 C49 C58 C62 63.3(4) . . . . ?
N8 C49 C58 C62 -114.7(3) . . . . ?
C62 C58 C60 C50 -176.6(3) . . . . ?
C49 C58 C60 C50 7.2(4) . . . . ?
C62 C58 C60 C61 2.1(4) . . . . ?
C49 C58 C60 C61 -174.0(2) . . . . ?
C51 C50 C60 C58 -179.6(3) . . . . ?
C51 C50 C60 C61 1.6(4) . . . . ?
C63 C59 C61 C53 179.3(3) . . . . ?
C63 C59 C61 C60 -0.5(5) . . . . ?
C52 C53 C61 C59 -177.4(3) . . . . ?
C52 C53 C61 C60 2.3(5) . . . . ?
C58 C60 C61 C59 -2.1(4) . . . . ?
C50 C60 C61 C59 176.7(3) . . . . ?
C58 C60 C61 C53 178.2(3) . . . . ?
C50 C60 C61 C53 -3.0(4) . . . . ?
C60 C58 C62 C57 -178.9(3) . . . . ?
C49 C58 C62 C57 -2.7(4) . . . . ?
C60 C58 C62 C63 0.3(4) . . . . ?
C49 C58 C62 C63 176.5(2) . . . . ?
C56 C57 C62 C58 -179.5(3) . . . . ?
C56 C57 C62 C63 1.3(5) . . . . ?
C61 C59 C63 C54 -179.0(3) . . . . ?
C61 C59 C63 C62 3.0(5) . . . . ?
C55 C54 C63 C59 -177.5(3) . . . . ?
C55 C54 C63 C62 0.6(5) . . . . ?
C58 C62 C63 C59 -2.9(4) . . . . ?
C57 C62 C63 C59 176.3(3) . . . . ?
C58 C62 C63 C54 179.0(3) . . . . ?
C57 C62 C63 C54 -1.8(4) . . . . ?

_refine_diff_density_max         1.612
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1945021'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Co N9 O3'
_chemical_formula_sum            'C39 H30 Co N9 O3'
_chemical_formula_weight         731.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.410(13)
_cell_length_b                   14.787(14)
_cell_length_c                   20.20(2)
_cell_angle_alpha                110.18(4)
_cell_angle_beta                 103.35(4)
_cell_angle_gamma                92.43(5)
_cell_volume                     3625(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40582
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      26.455
_cell_measurement_theta_min      2.226
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1536
_diffrn_reflns_av_unetI/netI     0.2039
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40582
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      150.67
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7123
_reflns_number_total             14839
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         14839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
 C71(H71), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9247(5) 0.3057(4) 0.0494(3) 0.0436(15) Uani 1 1 d . . . . .
C2 C 0.9775(5) 0.3864(4) 0.1080(3) 0.0464(15) Uani 1 1 d . . . . .
H2 H 0.963022 0.402089 0.154247 0.056 Uiso 1 1 calc R . . . .
C3 C 1.0528(5) 0.4448(4) 0.0978(4) 0.0635(19) Uani 1 1 d . . . . .
H3 H 1.091992 0.499623 0.137845 0.076 Uiso 1 1 calc R . . . .
C4 C 1.0703(6) 0.4232(5) 0.0302(5) 0.073(2) Uani 1 1 d . . . . .
H4 H 1.121662 0.463410 0.023862 0.088 Uiso 1 1 calc R . . . .
C5 C 1.0146(6) 0.3442(5) -0.0286(4) 0.072(2) Uani 1 1 d . . . . .
H5 H 1.026458 0.330693 -0.075460 0.087 Uiso 1 1 calc R . . . .
C6 C 0.9411(5) 0.2843(4) -0.0191(3) 0.0540(16) Uani 1 1 d . . . . .
H6 H 0.902531 0.229284 -0.059201 0.065 Uiso 1 1 calc R . . . .
C7 C 0.7843(4) 0.0877(3) 0.0331(3) 0.0350(13) Uani 1 1 d . . . . .
C8 C 0.7896(5) -0.0170(4) -0.0017(3) 0.0410(14) Uani 1 1 d . . . . .
C9 C 0.7148(5) -0.0900(4) -0.0066(3) 0.0544(17) Uani 1 1 d . . . . .
H9 H 0.658459 -0.073038 0.014356 0.065 Uiso 1 1 calc R . . . .
C10 C 0.7232(6) -0.1861(4) -0.0416(3) 0.0589(18) Uani 1 1 d . . . . .
H10 H 0.671720 -0.234822 -0.045036 0.071 Uiso 1 1 calc R . . . .
C11 C 0.8038(6) -0.2133(4) -0.0717(3) 0.0582(18) Uani 1 1 d . . . . .
H11 H 0.809229 -0.280134 -0.094541 0.070 Uiso 1 1 calc R . . . .
C12 C 0.8771(5) -0.1426(4) -0.0684(3) 0.0561(17) Uani 1 1 d . . . . .
H12 H 0.932695 -0.160147 -0.089993 0.067 Uiso 1 1 calc R . . . .
C13 C 0.8689(5) -0.0455(4) -0.0331(3) 0.0514(16) Uani 1 1 d . . . . .
H13 H 0.920029 0.002893 -0.030668 0.062 Uiso 1 1 calc R . . . .
C14 C 0.9053(4) 0.2987(3) 0.2393(3) 0.0352(13) Uani 1 1 d . . . . .
C15 C 0.9453(5) 0.3824(4) 0.2988(3) 0.0450(15) Uani 1 1 d . . . . .
H15 H 0.901521 0.428976 0.315959 0.054 Uiso 1 1 calc R . . . .
C16 C 1.0501(5) 0.3987(4) 0.3337(3) 0.0566(17) Uani 1 1 d . . . . .
H16 H 1.078566 0.456931 0.374462 0.068 Uiso 1 1 calc R . . . .
C17 C 1.1129(5) 0.3300(4) 0.3091(3) 0.0598(18) Uani 1 1 d . . . . .
H17 H 1.184564 0.341203 0.333168 0.072 Uiso 1 1 calc R . . . .
C18 C 1.0729(5) 0.2457(4) 0.2500(3) 0.0507(16) Uani 1 1 d . . . . .
H18 H 1.116522 0.198512 0.233788 0.061 Uiso 1 1 calc R . . . .
C19 C 0.9680(5) 0.2297(4) 0.2140(3) 0.0431(14) Uani 1 1 d . . . . .
H19 H 0.939820 0.172140 0.172602 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6324(4) 0.2818(3) 0.2074(3) 0.0349(13) Uani 1 1 d . . . . .
C21 C 0.5545(5) 0.2760(3) 0.2457(3) 0.0371(13) Uani 1 1 d . . . . .
C22 C 0.5777(5) 0.3171(4) 0.3222(3) 0.0441(14) Uani 1 1 d . . . . .
H22 H 0.645364 0.349209 0.349342 0.053 Uiso 1 1 calc R . . . .
C23 C 0.5047(5) 0.3118(4) 0.3583(3) 0.0529(16) Uani 1 1 d . . . . .
H23 H 0.521566 0.340478 0.410121 0.063 Uiso 1 1 calc R . . . .
C24 C 0.4065(5) 0.2647(4) 0.3198(3) 0.0539(16) Uani 1 1 d . . . . .
H24 H 0.355237 0.261641 0.344759 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3832(5) 0.2225(4) 0.2451(3) 0.0561(17) Uani 1 1 d . . . . .
H25 H 0.315894 0.188949 0.218719 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4556(5) 0.2276(4) 0.2074(3) 0.0478(15) Uani 1 1 d . . . . .
H26 H 0.437967 0.198368 0.155563 0.057 Uiso 1 1 calc R . . . .
C27 C 0.6247(5) 0.1985(4) -0.0596(3) 0.0422(14) Uani 1 1 d . . . . .
C28 C 0.6408(5) 0.2077(4) -0.1225(3) 0.0580(17) Uani 1 1 d . . . . .
H28 H 0.676812 0.265942 -0.120247 0.070 Uiso 1 1 calc R . . . .
C29 C 0.6037(6) 0.1306(6) -0.1892(3) 0.076(2) Uani 1 1 d . . . . .
H29 H 0.613731 0.136237 -0.232709 0.091 Uiso 1 1 calc R . . . .
C30 C 0.5529(6) 0.0470(5) -0.1918(4) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.530009 -0.006191 -0.237029 0.084 Uiso 1 1 calc R . . . .
C31 C 0.5348(5) 0.0388(4) -0.1307(4) 0.0631(19) Uani 1 1 d . . . . .
H31 H 0.497236 -0.019139 -0.133913 0.076 Uiso 1 1 calc R . . . .
C32 C 0.5703(5) 0.1139(4) -0.0637(3) 0.0492(16) Uani 1 1 d . . . . .
H32 H 0.557709 0.107655 -0.020945 0.059 Uiso 1 1 calc R . . . .
C33 C 0.7121(4) 0.4343(4) 0.0729(3) 0.0396(13) Uani 1 1 d . . . . .
C34 C 0.7070(5) 0.5355(4) 0.0771(3) 0.0419(14) Uani 1 1 d . . . . .
C35 C 0.7735(5) 0.6124(4) 0.1314(3) 0.0552(17) Uani 1 1 d . . . . .
H35 H 0.826763 0.600767 0.166463 0.066 Uiso 1 1 calc R . . . .
C36 C 0.7633(6) 0.7072(4) 0.1351(4) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.810959 0.759976 0.171533 0.085 Uiso 1 1 calc R . . . .
C37 C 0.6847(7) 0.7239(5) 0.0863(5) 0.087(3) Uani 1 1 d . . . . .
H37 H 0.674970 0.788894 0.091191 0.105 Uiso 1 1 calc R . . . .
C38 C 0.6186(7) 0.6478(5) 0.0297(4) 0.087(3) Uani 1 1 d . . . . .
H38 H 0.565713 0.660169 -0.005154 0.104 Uiso 1 1 calc R . . . .
C39 C 0.6311(5) 0.5528(4) 0.0248(4) 0.0643(19) Uani 1 1 d . . . . .
H39 H 0.587568 0.499728 -0.014361 0.077 Uiso 1 1 calc R . . . .
C40 C 0.4464(4) 0.1355(3) 0.4970(3) 0.0384(14) Uani 1 1 d . . . . .
C41 C 0.4894(4) 0.1218(3) 0.5614(3) 0.0428(14) Uani 1 1 d . . . . .
H41 H 0.448072 0.116687 0.592580 0.051 Uiso 1 1 calc R . . . .
C42 C 0.5958(5) 0.1156(4) 0.5795(3) 0.0554(18) Uani 1 1 d . . . . .
H42 H 0.626771 0.105940 0.623372 0.066 Uiso 1 1 calc R . . . .
C43 C 0.6554(5) 0.1235(4) 0.5344(4) 0.0579(18) Uani 1 1 d . . . . .
H43 H 0.727335 0.119220 0.547393 0.069 Uiso 1 1 calc R . . . .
C44 C 0.6120(5) 0.1374(4) 0.4710(4) 0.0571(17) Uani 1 1 d . . . . .
H44 H 0.653712 0.143234 0.440133 0.068 Uiso 1 1 calc R . . . .
C45 C 0.5062(5) 0.1430(4) 0.4517(3) 0.0477(15) Uani 1 1 d . . . . .
H45 H 0.475553 0.151996 0.407439 0.057 Uiso 1 1 calc R . . . .
C46 C 0.1922(4) 0.0979(3) 0.3824(3) 0.0356(13) Uani 1 1 d . . . . .
C47 C 0.1392(5) 0.0443(3) 0.3059(3) 0.0388(14) Uani 1 1 d . . . . .
C48 C 0.0326(5) 0.0193(4) 0.2811(3) 0.0460(15) Uani 1 1 d . . . . .
H48 H -0.008842 0.036263 0.314750 0.055 Uiso 1 1 calc R . . . .
C49 C -0.0136(5) -0.0300(4) 0.2075(3) 0.0517(16) Uani 1 1 d . . . . .
H49 H -0.086623 -0.046982 0.191227 0.062 Uiso 1 1 calc R . . . .
C50 C 0.0444(6) -0.0548(4) 0.1579(3) 0.064(2) Uani 1 1 d . . . . .
H50 H 0.012074 -0.088181 0.107385 0.077 Uiso 1 1 calc R . . . .
C51 C 0.1499(6) -0.0307(4) 0.1821(3) 0.0628(19) Uani 1 1 d . . . . .
H51 H 0.190481 -0.048280 0.147956 0.075 Uiso 1 1 calc R . . . .
C52 C 0.1979(5) 0.0182(4) 0.2549(3) 0.0510(16) Uani 1 1 d . . . . .
H52 H 0.271014 0.034391 0.270589 0.061 Uiso 1 1 calc R . . . .
C53 C 0.4005(4) 0.3436(3) 0.6729(3) 0.0383(14) Uani 1 1 d . . . . .
C54 C 0.4658(5) 0.3811(4) 0.6425(3) 0.0506(16) Uani 1 1 d . . . . .
H54 H 0.465366 0.349367 0.592687 0.061 Uiso 1 1 calc R . . . .
C55 C 0.5324(5) 0.4661(4) 0.6859(4) 0.0616(19) Uani 1 1 d . . . . .
H55 H 0.578818 0.492716 0.666157 0.074 Uiso 1 1 calc R . . . .
C56 C 0.5308(6) 0.5117(4) 0.7576(4) 0.068(2) Uani 1 1 d . . . . .
H56 H 0.576891 0.569618 0.786960 0.082 Uiso 1 1 calc R . . . .
C57 C 0.4642(6) 0.4755(4) 0.7876(4) 0.069(2) Uani 1 1 d . . . . .
H57 H 0.463779 0.508403 0.837060 0.083 Uiso 1 1 calc R . . . .
C58 C 0.3972(5) 0.3897(4) 0.7448(3) 0.0524(16) Uani 1 1 d . . . . .
H58 H 0.350380 0.363544 0.764476 0.063 Uiso 1 1 calc R . . . .
C59 C 0.2568(4) 0.1128(3) 0.6242(3) 0.0346(13) Uani 1 1 d . . . . .
C60 C 0.2472(4) 0.0445(3) 0.6612(3) 0.0406(14) Uani 1 1 d . . . . .
C61 C 0.1931(5) -0.0504(3) 0.6243(3) 0.0492(16) Uani 1 1 d . . . . .
H61 H 0.160431 -0.072705 0.573443 0.059 Uiso 1 1 calc R . . . .
C62 C 0.1882(5) -0.1105(4) 0.6635(4) 0.0591(18) Uani 1 1 d . . . . .
H62 H 0.152403 -0.174625 0.639126 0.071 Uiso 1 1 calc R . . . .
C63 C 0.2346(5) -0.0783(4) 0.7374(4) 0.0618(18) Uani 1 1 d . . . . .
H63 H 0.231177 -0.120774 0.763217 0.074 Uiso 1 1 calc R . . . .
C64 C 0.2864(5) 0.0153(4) 0.7746(4) 0.0621(19) Uani 1 1 d . . . . .
H64 H 0.316484 0.038090 0.825833 0.074 Uiso 1 1 calc R . . . .
C65 C 0.2932(5) 0.0749(4) 0.7355(3) 0.0515(16) Uani 1 1 d . . . . .
H65 H 0.330405 0.138370 0.760290 0.062 Uiso 1 1 calc R . . . .
C66 C 0.0792(4) 0.2709(3) 0.6094(3) 0.0352(13) Uani 1 1 d . . . . .
C67 C 0.0223(4) 0.1799(3) 0.5857(3) 0.0395(14) Uani 1 1 d . . . . .
H67 H 0.027204 0.129791 0.542392 0.047 Uiso 1 1 calc R . . . .
C68 C -0.0411(5) 0.1637(4) 0.6259(3) 0.0497(15) Uani 1 1 d . . . . .
H68 H -0.078751 0.100938 0.610808 0.060 Uiso 1 1 calc R . . . .
C69 C -0.0513(5) 0.2353(4) 0.6872(3) 0.0608(18) Uani 1 1 d . . . . .
H69 H -0.096963 0.223102 0.713693 0.073 Uiso 1 1 calc R . . . .
C70 C 0.0062(5) 0.3274(4) 0.7106(3) 0.0628(19) Uani 1 1 d . . . . .
H70 H -0.000361 0.377787 0.753271 0.075 Uiso 1 1 calc R . . . .
C71 C 0.0714(5) 0.3447(4) 0.6724(3) 0.0471(15) Uani 1 1 d . . . . .
H71 H 0.111290 0.406635 0.688635 0.056 Uiso 1 1 calc R . . . .
C72 C 0.2192(4) 0.3928(3) 0.5289(3) 0.0323(12) Uani 1 1 d . . . . .
C73 C 0.2155(4) 0.4842(3) 0.5152(3) 0.0353(13) Uani 1 1 d . . . . .
C74 C 0.2851(5) 0.5174(4) 0.4849(3) 0.0448(15) Uani 1 1 d . . . . .
H74 H 0.340786 0.482456 0.474021 0.054 Uiso 1 1 calc R . . . .
C75 C 0.2727(5) 0.6026(4) 0.4703(3) 0.0554(17) Uani 1 1 d . . . . .
H75 H 0.320064 0.624472 0.448893 0.067 Uiso 1 1 calc R . . . .
C76 C 0.1944(5) 0.6553(4) 0.4860(3) 0.0540(17) Uani 1 1 d . . . . .
H76 H 0.187657 0.713270 0.475915 0.065 Uiso 1 1 calc R . . . .
C77 C 0.1260(5) 0.6235(4) 0.5165(3) 0.0475(15) Uani 1 1 d . . . . .
H77 H 0.070658 0.659178 0.526966 0.057 Uiso 1 1 calc R . . . .
C78 C 0.1366(5) 0.5391(3) 0.5323(3) 0.0431(14) Uani 1 1 d . . . . .
H78 H 0.089786 0.518980 0.554961 0.052 Uiso 1 1 calc R . . . .
Co1 Co 0.73667(6) 0.26829(5) 0.10301(4) 0.0354(2) Uani 1 1 d . . . . .
Co2 Co 0.24673(6) 0.20967(4) 0.52898(4) 0.0352(2) Uani 1 1 d . . . . .
N1 N 0.7221(4) 0.1295(3) 0.0741(2) 0.0368(11) Uani 1 1 d . . . . .
N2 N 0.8547(4) 0.1508(3) 0.0247(2) 0.0376(11) Uani 1 1 d . . . . .
N3 N 0.8529(3) 0.2412(3) 0.0607(2) 0.0344(10) Uani 1 1 d . . . . .
N4 N 0.6167(4) 0.2753(3) 0.1370(2) 0.0372(11) Uani 1 1 d . . . . .
N5 N 0.7363(4) 0.2910(3) 0.2426(2) 0.0367(11) Uani 1 1 d . . . . .
N6 N 0.7973(3) 0.2821(3) 0.2013(2) 0.0329(10) Uani 1 1 d . . . . .
N7 N 0.7537(3) 0.4055(3) 0.1279(2) 0.0363(11) Uani 1 1 d . . . . .
N8 N 0.6663(4) 0.3611(3) 0.0077(2) 0.0429(12) Uani 1 1 d . . . . .
N9 N 0.6656(4) 0.2751(3) 0.0098(2) 0.0389(11) Uani 1 1 d . . . . .
N10 N 0.1520(4) 0.1551(3) 0.4349(2) 0.0398(11) Uani 1 1 d . . . . .
N11 N 0.2952(4) 0.0918(3) 0.4068(2) 0.0362(11) Uani 1 1 d . . . . .
N12 N 0.3364(3) 0.1380(3) 0.4754(2) 0.0356(11) Uani 1 1 d . . . . .
N13 N 0.2153(4) 0.1005(3) 0.5539(2) 0.0402(11) Uani 1 1 d . . . . .
N14 N 0.3208(3) 0.1995(3) 0.6647(2) 0.0353(11) Uani 1 1 d . . . . .
N15 N 0.3340(3) 0.2531(3) 0.6285(2) 0.0345(10) Uani 1 1 d . . . . .
N16 N 0.2763(4) 0.3222(3) 0.5069(2) 0.0368(11) Uani 1 1 d . . . . .
N17 N 0.1516(3) 0.3735(3) 0.5651(2) 0.0356(11) Uani 1 1 d . . . . .
N18 N 0.1492(3) 0.2888(3) 0.5697(2) 0.0362(11) Uani 1 1 d . . . . .
O1 O 0.6583(3) 0.0805(2) 0.09037(19) 0.0458(10) Uani 1 1 d . . . . .
O2 O 0.5260(3) 0.2721(3) 0.09774(19) 0.0490(10) Uani 1 1 d . . . . .
O3 O 0.7966(3) 0.4661(2) 0.19185(19) 0.0473(10) Uani 1 1 d . . . . .
O4 O 0.0592(3) 0.1712(3) 0.4217(2) 0.0530(11) Uani 1 1 d . . . . .
O5 O 0.1589(3) 0.0221(2) 0.5085(2) 0.0481(10) Uani 1 1 d . . . . .
O6 O 0.3416(3) 0.3293(2) 0.4714(2) 0.0475(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(7) . ?
C1 C6 1.381(8) . ?
C1 N3 1.436(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.477(7) . ?
C7 N1 1.330(6) . ?
C7 N2 1.379(6) . ?
C8 C9 1.404(8) . ?
C8 C13 1.370(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(7) . ?
C14 C19 1.385(7) . ?
C14 N6 1.440(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.452(7) . ?
C20 N4 1.357(6) . ?
C20 N5 1.386(7) . ?
C21 C22 1.404(7) . ?
C21 C26 1.391(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(8) . ?
C27 C32 1.388(7) . ?
C27 N9 1.429(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.355(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.475(7) . ?
C33 N7 1.337(6) . ?
C33 N8 1.367(7) . ?
C34 C35 1.376(8) . ?
C34 C39 1.389(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(7) . ?
C40 C45 1.377(8) . ?
C40 N12 1.444(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.455(7) . ?
C46 N10 1.347(6) . ?
C46 N11 1.373(7) . ?
C47 C48 1.389(8) . ?
C47 C52 1.399(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(8) . ?
C53 C58 1.387(7) . ?
C53 N15 1.447(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.466(7) . ?
C59 N13 1.344(6) . ?
C59 N14 1.382(6) . ?
C60 C61 1.411(7) . ?
C60 C65 1.385(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.387(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(7) . ?
C66 C71 1.391(7) . ?
C66 N18 1.437(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.364(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.404(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.363(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.471(7) . ?
C72 N16 1.334(6) . ?
C72 N17 1.367(6) . ?
C73 C74 1.385(7) . ?
C73 C78 1.395(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.397(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.364(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.366(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.397(7) . ?
C78 H78 0.9500 . ?
Co1 N1 1.918(4) . ?
Co1 N3 1.937(5) . ?
Co1 N4 1.883(5) . ?
Co1 N6 1.899(4) . ?
Co1 N7 1.904(4) . ?
Co1 N9 1.943(4) . ?
Co2 N10 1.902(5) . ?
Co2 N12 1.912(5) . ?
Co2 N13 1.908(4) . ?
Co2 N15 1.944(4) . ?
Co2 N16 1.914(4) . ?
Co2 N18 1.929(5) . ?
N1 O1 1.267(5) . ?
N2 N3 1.288(5) . ?
N4 O2 1.278(5) . ?
N5 N6 1.277(6) . ?
N7 O3 1.272(5) . ?
N8 N9 1.286(5) . ?
N10 O4 1.263(6) . ?
N11 N12 1.287(5) . ?
N13 O5 1.277(5) . ?
N14 N15 1.281(5) . ?
N16 O6 1.274(5) . ?
N17 N18 1.287(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.6(6) . . ?
C2 C1 N3 118.7(5) . . ?
C6 C1 N3 119.6(5) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.2(6) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C8 128.1(5) . . ?
N1 C7 N2 115.4(4) . . ?
N2 C7 C8 116.4(5) . . ?
C9 C8 C7 123.1(5) . . ?
C13 C8 C7 119.2(5) . . ?
C13 C8 C9 117.7(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(6) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 122.2(6) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C19 120.9(5) . . ?
C15 C14 N6 120.2(5) . . ?
C19 C14 N6 118.9(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.2(5) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N4 C20 C21 127.4(5) . . ?
N4 C20 N5 112.8(5) . . ?
N5 C20 C21 119.7(5) . . ?
C22 C21 C20 120.9(5) . . ?
C26 C21 C20 120.7(5) . . ?
C26 C21 C22 118.4(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(6) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 N9 120.2(5) . . ?
C32 C27 C28 120.0(5) . . ?
C32 C27 N9 119.8(5) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
N7 C33 C34 126.4(5) . . ?
N7 C33 N8 115.3(4) . . ?
N8 C33 C34 118.2(5) . . ?
C35 C34 C33 122.3(5) . . ?
C35 C34 C39 119.5(5) . . ?
C39 C34 C33 118.2(5) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(6) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.9(7) . . ?
C39 C38 H38 120.6 . . ?
C34 C39 C38 120.2(6) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 N12 119.7(5) . . ?
C45 C40 C41 120.9(5) . . ?
C45 C40 N12 119.4(5) . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(6) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(6) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 119.8(6) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
N10 C46 C47 127.6(5) . . ?
N10 C46 N11 113.4(5) . . ?
N11 C46 C47 119.0(5) . . ?
C48 C47 C46 122.9(5) . . ?
C48 C47 C52 118.4(5) . . ?
C52 C47 C46 118.6(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(6) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.1(6) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.3(6) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0(6) . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C58 122.0(5) . . ?
C54 C53 N15 118.7(5) . . ?
C58 C53 N15 119.3(5) . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.8(6) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(6) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(6) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.4(6) . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 118.5(6) . . ?
C53 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
N13 C59 C60 128.4(5) . . ?
N13 C59 N14 114.4(4) . . ?
N14 C59 C60 117.1(5) . . ?
C61 C60 C59 122.8(5) . . ?
C65 C60 C59 118.3(5) . . ?
C65 C60 C61 118.9(5) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(6) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.6(6) . . ?
C65 C64 H64 120.7 . . ?
C60 C65 H65 119.1 . . ?
C64 C65 C60 121.8(5) . . ?
C64 C65 H65 119.1 . . ?
C67 C66 C71 120.7(5) . . ?
C67 C66 N18 119.9(5) . . ?
C71 C66 N18 119.4(5) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.8(5) . . ?
C68 C67 H67 120.6 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(6) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.3(6) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(6) . . ?
C71 C70 H70 119.9 . . ?
C66 C71 H71 120.3 . . ?
C70 C71 C66 119.5(5) . . ?
C70 C71 H71 120.3 . . ?
N16 C72 C73 128.5(5) . . ?
N16 C72 N17 114.5(4) . . ?
N17 C72 C73 116.9(4) . . ?
C74 C73 C72 123.3(5) . . ?
C74 C73 C78 118.5(5) . . ?
C78 C73 C72 118.2(5) . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.4(6) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 119.0 . . ?
C76 C75 C74 121.9(6) . . ?
C76 C75 H75 119.0 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.0(5) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.7(6) . . ?
C78 C77 H77 119.7 . . ?
C73 C78 C77 120.4(6) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
N1 Co1 N3 80.16(19) . . ?
N1 Co1 N9 98.13(18) . . ?
N3 Co1 N9 85.12(19) . . ?
N4 Co1 N1 91.89(19) . . ?
N4 Co1 N3 171.73(17) . . ?
N4 Co1 N6 80.7(2) . . ?
N4 Co1 N7 90.34(18) . . ?
N4 Co1 N9 93.8(2) . . ?
N6 Co1 N1 90.34(17) . . ?
N6 Co1 N3 101.46(19) . . ?
N6 Co1 N7 91.53(17) . . ?
N6 Co1 N9 170.10(17) . . ?
N7 Co1 N1 177.30(19) . . ?
N7 Co1 N3 97.54(18) . . ?
N7 Co1 N9 80.19(18) . . ?
N10 Co2 N12 80.8(2) . . ?
N10 Co2 N13 92.78(19) . . ?
N10 Co2 N15 172.50(18) . . ?
N10 Co2 N16 88.24(18) . . ?
N10 Co2 N18 92.58(19) . . ?
N12 Co2 N15 101.16(19) . . ?
N12 Co2 N16 92.96(19) . . ?
N12 Co2 N18 170.61(17) . . ?
N13 Co2 N12 89.11(19) . . ?
N13 Co2 N15 80.05(18) . . ?
N13 Co2 N16 177.82(19) . . ?
N13 Co2 N18 97.9(2) . . ?
N16 Co2 N15 98.86(18) . . ?
N16 Co2 N18 80.1(2) . . ?
N18 Co2 N15 86.28(18) . . ?
C7 N1 Co1 113.6(4) . . ?
O1 N1 C7 122.2(4) . . ?
O1 N1 Co1 124.2(3) . . ?
N3 N2 C7 114.4(4) . . ?
C1 N3 Co1 130.0(3) . . ?
N2 N3 C1 113.5(4) . . ?
N2 N3 Co1 115.0(3) . . ?
C20 N4 Co1 114.8(4) . . ?
O2 N4 C20 121.1(5) . . ?
O2 N4 Co1 124.0(3) . . ?
N6 N5 C20 114.6(4) . . ?
C14 N6 Co1 128.5(4) . . ?
N5 N6 C14 114.1(4) . . ?
N5 N6 Co1 116.7(3) . . ?
C33 N7 Co1 114.3(3) . . ?
O3 N7 C33 121.8(4) . . ?
O3 N7 Co1 123.8(3) . . ?
N9 N8 C33 114.7(4) . . ?
C27 N9 Co1 129.6(3) . . ?
N8 N9 C27 114.5(4) . . ?
N8 N9 Co1 115.3(3) . . ?
C46 N10 Co2 114.5(4) . . ?
O4 N10 C46 122.0(4) . . ?
O4 N10 Co2 123.4(3) . . ?
N12 N11 C46 115.8(4) . . ?
C40 N12 Co2 130.7(3) . . ?
N11 N12 C40 113.5(4) . . ?
N11 N12 Co2 115.4(3) . . ?
C59 N13 Co2 114.5(3) . . ?
O5 N13 C59 122.0(4) . . ?
O5 N13 Co2 123.6(3) . . ?
N15 N14 C59 114.8(4) . . ?
C53 N15 Co2 130.7(3) . . ?
N14 N15 C53 113.1(4) . . ?
N14 N15 Co2 115.4(3) . . ?
C72 N16 Co2 114.5(4) . . ?
O6 N16 C72 121.5(4) . . ?
O6 N16 Co2 123.9(3) . . ?
N18 N17 C72 115.5(4) . . ?
C66 N18 Co2 130.0(3) . . ?
N17 N18 C66 114.5(4) . . ?
N17 N18 Co2 115.4(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.255 0.600 0.220 137.9 8.8 ?
2 0.745 0.400 0.780 137.9 8.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1847036'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C69 H42 N9 O3 Co), 2(C6 H6)'
_chemical_formula_sum            'C81 H54 Co N9 O3'
_chemical_formula_weight         1260.26

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-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                   20.9681(18)
_cell_length_b                   24.686(2)
_cell_length_c                   24.862(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12869(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    570
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      27.62

_exptl_crystal_description       parallelopiped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             5232
_exptl_transmission_factor_min   0.873
_exptl_transmission_factor_max   0.930
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            212552
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.1961
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14820
_reflns_number_gt                6130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1419P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14820
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2632
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71448(2) 0.04333(2) 0.18142(2) 0.0488(2) Uani 1 1 d . . . . .
O1 O 0.81513(15) 0.05918(13) 0.10909(13) 0.0685(9) Uani 1 1 d . . . . .
O2 O 0.64009(14) -0.01285(12) 0.10389(12) 0.0628(8) Uani 1 1 d . . . . .
O3 O 0.82559(14) 0.04569(13) 0.24575(13) 0.0690(9) Uani 1 1 d . . . . .
N1 N 0.78595(15) 0.02571(15) 0.13774(14) 0.0528(9) Uani 1 1 d . . . . .
N2 N 0.76313(17) -0.05864(15) 0.16954(15) 0.0566(9) Uani 1 1 d . . . . .
N3 N 0.71810(15) -0.03314(13) 0.19442(14) 0.0493(8) Uani 1 1 d . . . . .
N4 N 0.66160(15) 0.03204(15) 0.12023(13) 0.0507(8) Uani 1 1 d . . . . .
N5 N 0.67506(18) 0.12357(15) 0.11208(15) 0.0595(9) Uani 1 1 d . . . . .
N6 N 0.71008(16) 0.11679(14) 0.15448(15) 0.0550(9) Uani 1 1 d . . . . .
N7 N 0.76663(16) 0.05536(14) 0.24332(14) 0.0556(9) Uani 1 1 d . . . . .
C53 C 0.73523(19) 0.07516(16) 0.28658(16) 0.0498(10) Uani 1 1 d . . . . .
N9 N 0.64992(15) 0.06688(14) 0.23227(13) 0.0503(8) Uani 1 1 d . . . . .
C1 C 0.6715(2) -0.06719(18) 0.21955(18) 0.0553(11) Uani 1 1 d . . . . .
C2 C 0.6517(2) -0.1142(2) 0.1928(2) 0.0688(13) Uani 1 1 d . . . . .
H2A H 0.6696 -0.1237 0.1599 0.083 Uiso 1 1 calc R U . . .
C3 C 0.6061(3) -0.1456(2) 0.2155(3) 0.0874(16) Uani 1 1 d . . . . .
H3A H 0.5922 -0.1765 0.1977 0.105 Uiso 1 1 calc R U . . .
C4 C 0.5799(3) -0.1322(3) 0.2649(3) 0.0903(18) Uani 1 1 d . . . . .
H4A H 0.5488 -0.1543 0.2801 0.108 Uiso 1 1 calc R U . . .
C5 C 0.5993(3) -0.0873(2) 0.2907(2) 0.0888(17) Uani 1 1 d . . . . .
H5A H 0.5819 -0.0789 0.3240 0.107 Uiso 1 1 calc R U . . .
C6 C 0.6452(2) -0.05297(19) 0.26835(19) 0.0696(13) Uani 1 1 d . . . . .
H6A H 0.6577 -0.0214 0.2859 0.084 Uiso 1 1 calc R U . . .
C7 C 0.80258(19) -0.02678(18) 0.14021(17) 0.0521(11) Uani 1 1 d . . . . .
C8 C 0.8549(2) -0.05026(17) 0.10884(18) 0.0580(11) Uani 1 1 d . . . . .
C9 C 0.8405(2) -0.0930(2) 0.0739(2) 0.0748(14) Uani 1 1 d . . . . .
H9A H 0.7996 -0.1078 0.0745 0.090 Uiso 1 1 calc R U . . .
C10 C 0.8846(2) -0.1138(2) 0.0389(2) 0.0795(16) Uani 1 1 d . . . . .
H10A H 0.8738 -0.1429 0.0170 0.095 Uiso 1 1 calc R U . . .
C11 C 0.9921(2) -0.1082(2) -0.0033(2) 0.0760(14) Uani 1 1 d . . . . .
H11A H 0.9811 -0.1350 -0.0280 0.091 Uiso 1 1 calc R U . . .
C12 C 1.0502(3) -0.0862(2) -0.0053(2) 0.0808(16) Uani 1 1 d . . . . .
H12A H 1.0790 -0.0980 -0.0313 0.097 Uiso 1 1 calc R U . . .
C13 C 1.1296(2) -0.0205(3) 0.0301(2) 0.0796(15) Uani 1 1 d . . . . .
H13A H 1.1589 -0.0316 0.0042 0.096 Uiso 1 1 calc R U . . .
C14 C 1.1464(2) 0.0190(3) 0.0654(3) 0.0861(16) Uani 1 1 d . . . . .
H14A H 1.1868 0.0343 0.0636 0.103 Uiso 1 1 calc R U . . .
C15 C 1.1037(2) 0.0368(2) 0.1043(2) 0.0826(16) Uani 1 1 d . . . . .
H15A H 1.1158 0.0638 0.1283 0.099 Uiso 1 1 calc R U . . .
C16 C 0.9974(2) 0.0321(2) 0.14602(19) 0.0682(13) Uani 1 1 d . . . . .
H16A H 1.0091 0.0586 0.1707 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9370(2) 0.01119(19) 0.14752(19) 0.0642(12) Uani 1 1 d . . . . .
H17A H 0.9085 0.0232 0.1735 0.077 Uiso 1 1 calc R U . . .
C18 C 0.9461(2) -0.09149(19) 0.0360(2) 0.0670(13) Uani 1 1 d . . . . .
C19 C 1.0692(2) -0.0450(2) 0.03172(19) 0.0643(13) Uani 1 1 d . . . . .
C20 C 1.0422(2) 0.0141(2) 0.10768(18) 0.0628(12) Uani 1 1 d . . . . .
C21 C 0.91753(19) -0.02863(17) 0.10988(17) 0.0516(10) Uani 1 1 d . . . . .
C22 C 0.96265(19) -0.04975(17) 0.07257(17) 0.0550(11) Uani 1 1 d . . . . .
C23 C 1.02532(19) -0.02727(18) 0.07118(17) 0.0548(11) Uani 1 1 d . . . . .
C24 C 0.7311(2) 0.16613(18) 0.18032(18) 0.0609(12) Uani 1 1 d . . . . .
C25 C 0.7900(3) 0.1687(2) 0.2020(2) 0.0772(14) Uani 1 1 d . . . . .
H25A H 0.8173 0.1390 0.1997 0.093 Uiso 1 1 calc R U . . .
C26 C 0.8094(3) 0.2148(3) 0.2273(3) 0.107(2) Uani 1 1 d . . . . .
H26A H 0.8502 0.2166 0.2417 0.128 Uiso 1 1 calc R U . . .
C27 C 0.7690(4) 0.2589(3) 0.2319(3) 0.116(2) Uani 1 1 d . . . . .
H27A H 0.7820 0.2900 0.2500 0.139 Uiso 1 1 calc R U . . .
C28 C 0.7104(4) 0.2559(2) 0.2097(3) 0.109(2) Uani 1 1 d . . . . .
H28A H 0.6833 0.2857 0.2122 0.131 Uiso 1 1 calc R U . . .
C29 C 0.6889(3) 0.2093(2) 0.1828(2) 0.0841(16) Uani 1 1 d . . . . .
H29A H 0.6485 0.2075 0.1675 0.101 Uiso 1 1 calc R U . . .
C30 C 0.6500(2) 0.07790(18) 0.09146(17) 0.0535(11) Uani 1 1 d . . . . .
C31 C 0.6128(2) 0.07833(17) 0.04154(18) 0.0570(11) Uani 1 1 d . . . . .
C32 C 0.5479(2) 0.0684(2) 0.0438(2) 0.0831(16) Uani 1 1 d . . . . .
H32A H 0.5286 0.0615 0.0768 0.100 Uiso 1 1 calc R U . . .
C33 C 0.5116(2) 0.0688(3) -0.0025(2) 0.0896(18) Uani 1 1 d . . . . .
H33A H 0.4679 0.0627 0.0000 0.107 Uiso 1 1 calc R U . . .
C34 C 0.5019(3) 0.0779(2) -0.1019(3) 0.0941(18) Uani 1 1 d . . . . .
H34A H 0.4582 0.0718 -0.1007 0.113 Uiso 1 1 calc R U . . .
C35 C 0.5299(3) 0.0863(2) -0.1498(3) 0.0904(17) Uani 1 1 d . . . . .
H35A H 0.5051 0.0856 -0.1808 0.109 Uiso 1 1 calc R U . . .
C36 C 0.6255(4) 0.1040(2) -0.2038(2) 0.0935(18) Uani 1 1 d . . . . .
H36A H 0.6013 0.1026 -0.2351 0.112 Uiso 1 1 calc R U . . .
C37 C 0.6894(4) 0.1136(2) -0.2073(2) 0.0963(19) Uani 1 1 d . . . . .
H37A H 0.7083 0.1190 -0.2407 0.116 Uiso 1 1 calc R U . . .
C38 C 0.7258(3) 0.1154(2) -0.1614(2) 0.0901(17) Uani 1 1 d . . . . .
H38A H 0.7691 0.1230 -0.1643 0.108 Uiso 1 1 calc R U . . .
C39 C 0.7366(2) 0.1038(2) -0.0625(2) 0.0733(14) Uani 1 1 d . . . . .
H39A H 0.7805 0.1084 -0.0647 0.088 Uiso 1 1 calc R U . . .
C40 C 0.7102(2) 0.09513(19) -0.01381(19) 0.0608(12) Uani 1 1 d . . . . .
H40A H 0.7359 0.0939 0.0166 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5378(2) 0.0779(2) -0.0521(2) 0.0737(14) Uani 1 1 d . . . . .
C42 C 0.5957(3) 0.09624(19) -0.1541(2) 0.0712(13) Uani 1 1 d . . . . .
C43 C 0.7001(2) 0.10616(19) -0.1104(2) 0.0652(13) Uani 1 1 d . . . . .
C44 C 0.6426(2) 0.08778(16) -0.00872(17) 0.0520(10) Uani 1 1 d . . . . .
C45 C 0.6052(2) 0.08800(17) -0.05578(18) 0.0556(11) Uani 1 1 d . . . . .
C46 C 0.6335(2) 0.09696(17) -0.10723(18) 0.0584(11) Uani 1 1 d . . . . .
C47 C 0.58386(19) 0.07961(18) 0.22306(16) 0.0521(10) Uani 1 1 d . . . . .
C48 C 0.5597(2) 0.1290(2) 0.2397(2) 0.0701(13) Uani 1 1 d . . . . .
H48A H 0.5860 0.1542 0.2564 0.084 Uiso 1 1 calc R U . . .
C49 C 0.4957(2) 0.1403(2) 0.2311(2) 0.0884(17) Uani 1 1 d . . . . .
H49A H 0.4793 0.1737 0.2415 0.106 Uiso 1 1 calc R U . . .
C50 C 0.4570(3) 0.1036(2) 0.2080(2) 0.0830(15) Uani 1 1 d . . . . .
H50A H 0.4141 0.1115 0.2028 0.100 Uiso 1 1 calc R U . . .
C51 C 0.4809(2) 0.0546(2) 0.1921(2) 0.0774(15) Uani 1 1 d . . . . .
H51A H 0.4540 0.0290 0.1766 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5456(2) 0.04275(19) 0.19902(19) 0.0622(12) Uani 1 1 d . . . . .
H52A H 0.5621 0.0099 0.1872 0.075 Uiso 1 1 calc R U . . .
N8 N 0.67131(16) 0.08360(14) 0.27795(14) 0.0537(9) Uani 1 1 d . . . . .
C54 C 0.7631(2) 0.08420(17) 0.33929(17) 0.0525(10) Uani 1 1 d . . . . .
C55 C 0.8020(2) 0.04446(18) 0.36130(19) 0.0580(11) Uani 1 1 d . . . . .
H55A H 0.8126 0.0144 0.3406 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8252(2) 0.04840(19) 0.41297(19) 0.0619(12) Uani 1 1 d . . . . .
H56A H 0.8521 0.0216 0.4261 0.074 Uiso 1 1 calc R U . . .
C57 C 0.8295(2) 0.0967(2) 0.5005(2) 0.0726(14) Uani 1 1 d . . . . .
H57A H 0.8548 0.0694 0.5150 0.087 Uiso 1 1 calc R U . . .
C58 C 0.8136(3) 0.1389(3) 0.5311(2) 0.0793(15) Uani 1 1 d . . . . .
H58A H 0.8292 0.1410 0.5661 0.095 Uiso 1 1 calc R U . . .
C59 C 0.7529(3) 0.2235(3) 0.5445(2) 0.0951(18) Uani 1 1 d . . . . .
H59A H 0.7667 0.2255 0.5799 0.114 Uiso 1 1 calc R U . . .
C60 C 0.7121(4) 0.2627(3) 0.5246(3) 0.104(2) Uani 1 1 d . . . . .
H60A H 0.6978 0.2903 0.5471 0.125 Uiso 1 1 calc R U . . .
C61 C 0.6925(3) 0.2612(2) 0.4717(3) 0.0996(19) Uani 1 1 d . . . . .
H61A H 0.6660 0.2885 0.4587 0.119 Uiso 1 1 calc R U . . .
C62 C 0.6948(2) 0.21698(19) 0.3820(2) 0.0712(13) Uani 1 1 d . . . . .
H62A H 0.6720 0.2456 0.3672 0.085 Uiso 1 1 calc R U . . .
C63 C 0.7105(2) 0.17482(19) 0.35039(19) 0.0634(12) Uani 1 1 d . . . . .
H63A H 0.6971 0.1745 0.3147 0.076 Uiso 1 1 calc R U . . .
C64 C 0.8089(2) 0.09217(18) 0.44616(18) 0.0543(11) Uani 1 1 d . . . . .
C65 C 0.7735(2) 0.1806(2) 0.5118(2) 0.0671(13) Uani 1 1 d . . . . .
C66 C 0.7117(2) 0.21946(19) 0.4370(2) 0.0695(13) Uani 1 1 d . . . . .
C67 C 0.74716(19) 0.13076(17) 0.37054(16) 0.0514(10) Uani 1 1 d . . . . .
C68 C 0.76985(19) 0.13375(17) 0.42447(17) 0.0525(10) Uani 1 1 d . . . . .
C69 C 0.7519(2) 0.17803(18) 0.45803(18) 0.0598(11) Uani 1 1 d . . . . .
C70 C 0.9530(5) 0.1893(3) 0.1332(3) 0.2214(16) Uani 1 1 d G . . . .
H70 H 0.9459 0.1601 0.1561 0.266 Uiso 1 1 calc R U . . .
C71 C 0.9089(3) 0.2016(3) 0.0933(4) 0.2214(16) Uani 1 1 d G . . . .
H71 H 0.8723 0.1806 0.0895 0.266 Uiso 1 1 calc R U . . .
C72 C 0.9194(4) 0.2453(4) 0.0592(3) 0.2214(16) Uani 1 1 d G . . . .
H72 H 0.8899 0.2535 0.0325 0.266 Uiso 1 1 calc R U . . .
C73 C 0.9740(5) 0.2766(3) 0.0649(3) 0.2214(16) Uani 1 1 d G . . . .
H73 H 0.9811 0.3058 0.0420 0.266 Uiso 1 1 calc R U . . .
C74 C 1.0182(3) 0.2643(3) 0.1048(4) 0.2214(16) Uani 1 1 d G . . . .
H74 H 1.0547 0.2853 0.1086 0.266 Uiso 1 1 calc R U . . .
C75 C 1.0076(4) 0.2206(4) 0.1390(3) 0.2214(16) Uani 1 1 d G . . . .
H75 H 1.0372 0.2124 0.1657 0.266 Uiso 1 1 calc R U . . .
C76 C 0.4476(5) 0.1925(2) 0.0968(3) 0.2214(16) Uani 1 1 d G . . . .
H76 H 0.4391 0.1557 0.0935 0.266 Uiso 1 1 calc R U . . .
C77 C 0.3983(3) 0.2284(4) 0.1083(3) 0.2214(16) Uani 1 1 d G . . . .
H77 H 0.3569 0.2155 0.1127 0.266 Uiso 1 1 calc R U . . .
C78 C 0.4109(4) 0.2834(3) 0.1133(3) 0.2214(16) Uani 1 1 d G . . . .
H78 H 0.3779 0.3074 0.1210 0.266 Uiso 1 1 calc R U . . .
C79 C 0.4727(5) 0.3026(2) 0.1068(3) 0.2214(16) Uani 1 1 d G . . . .
H79 H 0.4811 0.3395 0.1102 0.266 Uiso 1 1 calc R U . . .
C80 C 0.5220(3) 0.2668(4) 0.0954(3) 0.2214(16) Uani 1 1 d G . . . .
H80 H 0.5634 0.2796 0.0910 0.266 Uiso 1 1 calc R U . . .
C81 C 0.5094(4) 0.2117(3) 0.0904(3) 0.2214(16) Uani 1 1 d G . . . .
H81 H 0.5424 0.1877 0.0827 0.266 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.901(3) . ?
Co1 N4 1.903(3) . ?
Co1 N7 1.911(4) . ?
Co1 N3 1.917(3) . ?
Co1 N6 1.935(4) . ?
Co1 N9 1.941(3) . ?
O1 N1 1.251(4) . ?
O2 N4 1.263(4) . ?
O3 N7 1.261(4) . ?
N1 C7 1.343(5) . ?
N2 N3 1.292(4) . ?
N2 C7 1.354(5) . ?
N3 C1 1.432(5) . ?
N4 C30 1.361(5) . ?
N5 N6 1.296(5) . ?
N5 C30 1.345(5) . ?
N6 C24 1.445(5) . ?
N7 C53 1.353(5) . ?
C53 N8 1.373(5) . ?
C53 C54 1.452(5) . ?
N9 N8 1.289(4) . ?
N9 C47 1.439(5) . ?
C1 C6 1.378(6) . ?
C1 C2 1.399(6) . ?
C2 C3 1.355(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.345(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.466(5) . ?
C8 C9 1.400(6) . ?
C8 C21 1.418(6) . ?
C9 C10 1.370(6) . ?
C9 H9A 0.9300 . ?
C10 C18 1.404(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.337(7) . ?
C11 C18 1.432(6) . ?
C11 H11A 0.9300 . ?
C12 C19 1.429(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.358(7) . ?
C13 C19 1.405(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(7) . ?
C14 H14A 0.9300 . ?
C15 C20 1.409(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.367(6) . ?
C16 C20 1.410(6) . ?
C16 H16A 0.9300 . ?
C17 C21 1.418(6) . ?
C17 H17A 0.9300 . ?
C18 C22 1.417(6) . ?
C19 C23 1.414(6) . ?
C20 C23 1.411(6) . ?
C21 C22 1.424(6) . ?
C22 C23 1.427(6) . ?
C24 C25 1.351(7) . ?
C24 C29 1.386(7) . ?
C25 C26 1.363(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.350(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.405(8) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.466(6) . ?
C31 C32 1.384(6) . ?
C31 C44 1.416(6) . ?
C32 C33 1.381(7) . ?
C32 H32A 0.9300 . ?
C33 C41 1.368(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.343(8) . ?
C34 C41 1.448(7) . ?
C34 H34A 0.9300 . ?
C35 C42 1.406(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.363(8) . ?
C36 C42 1.399(8) . ?
C36 H36A 0.9300 . ?
C37 C38 1.375(8) . ?
C37 H37A 0.9300 . ?
C38 C43 1.395(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.348(6) . ?
C39 C43 1.417(7) . ?
C39 H39A 0.9300 . ?
C40 C44 1.434(6) . ?
C40 H40A 0.9300 . ?
C41 C45 1.438(6) . ?
C42 C46 1.408(6) . ?
C43 C46 1.418(6) . ?
C44 C45 1.408(6) . ?
C45 C46 1.427(6) . ?
C47 C52 1.352(6) . ?
C47 C48 1.383(6) . ?
C48 C49 1.388(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.345(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.368(7) . ?
C50 H50A 0.9300 . ?
C51 C52 1.398(6) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C54 C55 1.388(6) . ?
C54 C67 1.427(6) . ?
C55 C56 1.377(6) . ?
C55 H55A 0.9300 . ?
C56 C64 1.402(6) . ?
C56 H56A 0.9300 . ?
C57 C58 1.334(7) . ?
C57 C64 1.422(6) . ?
C57 H57A 0.9300 . ?
C58 C65 1.413(8) . ?
C58 H58A 0.9300 . ?
C59 C60 1.384(9) . ?
C59 C65 1.402(8) . ?
C59 H59A 0.9300 . ?
C60 C61 1.379(8) . ?
C60 H60A 0.9300 . ?
C61 C66 1.402(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.346(6) . ?
C62 C66 1.413(7) . ?
C62 H62A 0.9300 . ?
C63 C67 1.423(6) . ?
C63 H63A 0.9300 . ?
C64 C68 1.420(6) . ?
C65 C69 1.413(6) . ?
C66 C69 1.425(7) . ?
C67 C68 1.425(5) . ?
C68 C69 1.426(6) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C70 H70 0.9300 . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 C73 1.3900 . ?
C72 H72 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73 0.9300 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 H76 0.9300 . ?
C77 C78 1.3900 . ?
C77 H77 0.9300 . ?
C78 C79 1.3900 . ?
C78 H78 0.9300 . ?
C79 C80 1.3900 . ?
C79 H79 0.9300 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N4 88.23(14) . . ?
N1 Co1 N7 92.55(14) . . ?
N4 Co1 N7 179.14(15) . . ?
N1 Co1 N3 80.78(15) . . ?
N4 Co1 N3 90.78(15) . . ?
N7 Co1 N3 89.70(15) . . ?
N1 Co1 N6 93.11(15) . . ?
N4 Co1 N6 80.37(16) . . ?
N7 Co1 N6 99.22(15) . . ?
N3 Co1 N6 169.44(15) . . ?
N1 Co1 N9 171.96(15) . . ?
N4 Co1 N9 99.10(14) . . ?
N7 Co1 N9 80.10(15) . . ?
N3 Co1 N9 102.28(14) . . ?
N6 Co1 N9 84.92(14) . . ?
O1 N1 C7 122.4(3) . . ?
O1 N1 Co1 124.0(3) . . ?
C7 N1 Co1 113.5(3) . . ?
N3 N2 C7 114.9(4) . . ?
N2 N3 C1 114.9(3) . . ?
N2 N3 Co1 115.3(3) . . ?
C1 N3 Co1 128.6(3) . . ?
O2 N4 C30 119.8(4) . . ?
O2 N4 Co1 126.4(3) . . ?
C30 N4 Co1 113.7(3) . . ?
N6 N5 C30 115.0(4) . . ?
N5 N6 C24 115.2(4) . . ?
N5 N6 Co1 115.4(3) . . ?
C24 N6 Co1 128.4(3) . . ?
O3 N7 C53 120.5(3) . . ?
O3 N7 Co1 124.8(3) . . ?
C53 N7 Co1 114.7(3) . . ?
N7 C53 N8 113.9(3) . . ?
N7 C53 C54 125.3(4) . . ?
N8 C53 C54 120.7(4) . . ?
N8 N9 C47 113.9(3) . . ?
N8 N9 Co1 115.3(3) . . ?
C47 N9 Co1 129.3(3) . . ?
C6 C1 C2 120.7(4) . . ?
C6 C1 N3 120.5(4) . . ?
C2 C1 N3 118.8(4) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 118.1(5) . . ?
C1 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
N1 C7 N2 115.2(4) . . ?
N1 C7 C8 123.5(4) . . ?
N2 C7 C8 120.9(4) . . ?
C9 C8 C21 119.7(4) . . ?
C9 C8 C7 117.8(4) . . ?
C21 C8 C7 122.3(4) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C18 120.5(4) . . ?
C9 C10 H10A 119.8 . . ?
C18 C10 H10A 119.8 . . ?
C12 C11 C18 121.4(5) . . ?
C12 C11 H11A 119.3 . . ?
C18 C11 H11A 119.3 . . ?
C11 C12 C19 121.3(5) . . ?
C11 C12 H12A 119.3 . . ?
C19 C12 H12A 119.3 . . ?
C14 C13 C19 121.6(5) . . ?
C14 C13 H13A 119.2 . . ?
C19 C13 H13A 119.2 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C20 120.3(5) . . ?
C14 C15 H15A 119.8 . . ?
C20 C15 H15A 119.8 . . ?
C17 C16 C20 121.1(4) . . ?
C17 C16 H16A 119.5 . . ?
C20 C16 H16A 119.5 . . ?
C16 C17 C21 120.7(4) . . ?
C16 C17 H17A 119.6 . . ?
C21 C17 H17A 119.6 . . ?
C10 C18 C22 118.4(4) . . ?
C10 C18 C11 122.7(4) . . ?
C22 C18 C11 118.9(4) . . ?
C13 C19 C23 118.3(5) . . ?
C13 C19 C12 122.6(5) . . ?
C23 C19 C12 119.1(4) . . ?
C15 C20 C16 121.6(5) . . ?
C15 C20 C23 118.6(4) . . ?
C16 C20 C23 119.7(4) . . ?
C8 C21 C17 122.7(4) . . ?
C8 C21 C22 117.7(4) . . ?
C17 C21 C22 119.5(4) . . ?
C18 C22 C21 121.5(4) . . ?
C18 C22 C23 119.5(4) . . ?
C21 C22 C23 119.0(4) . . ?
C20 C23 C19 120.5(4) . . ?
C20 C23 C22 119.8(4) . . ?
C19 C23 C22 119.7(4) . . ?
C25 C24 C29 122.1(5) . . ?
C25 C24 N6 119.7(4) . . ?
C29 C24 N6 118.3(5) . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C27 120.9(6) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 118.6(6) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C27 C28 C29 122.2(6) . . ?
C27 C28 H28A 118.9 . . ?
C29 C28 H28A 118.9 . . ?
C24 C29 C28 116.5(6) . . ?
C24 C29 H29A 121.8 . . ?
C28 C29 H29A 121.8 . . ?
N5 C30 N4 115.3(4) . . ?
N5 C30 C31 121.6(4) . . ?
N4 C30 C31 123.1(4) . . ?
C32 C31 C44 119.9(4) . . ?
C32 C31 C30 119.2(4) . . ?
C44 C31 C30 120.9(4) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C41 C33 C32 122.1(5) . . ?
C41 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
C35 C34 C41 122.0(5) . . ?
C35 C34 H34A 119.0 . . ?
C41 C34 H34A 119.0 . . ?
C34 C35 C42 121.5(5) . . ?
C34 C35 H35A 119.2 . . ?
C42 C35 H35A 119.2 . . ?
C37 C36 C42 121.2(6) . . ?
C37 C36 H36A 119.4 . . ?
C42 C36 H36A 119.4 . . ?
C36 C37 C38 119.9(6) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C43 122.3(6) . . ?
C37 C38 H38A 118.9 . . ?
C43 C38 H38A 118.9 . . ?
C40 C39 C43 122.7(5) . . ?
C40 C39 H39A 118.7 . . ?
C43 C39 H39A 118.7 . . ?
C39 C40 C44 120.3(4) . . ?
C39 C40 H40A 119.8 . . ?
C44 C40 H40A 119.8 . . ?
C33 C41 C45 118.7(4) . . ?
C33 C41 C34 124.1(5) . . ?
C45 C41 C34 117.2(5) . . ?
C36 C42 C35 122.0(6) . . ?
C36 C42 C46 118.6(6) . . ?
C35 C42 C46 119.4(5) . . ?
C38 C43 C39 124.1(5) . . ?
C38 C43 C46 117.3(5) . . ?
C39 C43 C46 118.6(4) . . ?
C45 C44 C31 119.2(4) . . ?
C45 C44 C40 118.4(4) . . ?
C31 C44 C40 122.3(4) . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 C41 119.6(4) . . ?
C46 C45 C41 119.4(4) . . ?
C42 C46 C43 120.6(5) . . ?
C42 C46 C45 120.4(5) . . ?
C43 C46 C45 119.0(4) . . ?
C52 C47 C48 120.5(4) . . ?
C52 C47 N9 119.6(4) . . ?
C48 C47 N9 119.8(4) . . ?
C47 C48 C49 119.1(5) . . ?
C47 C48 H48A 120.5 . . ?
C49 C48 H48A 120.5 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C49 C50 C51 119.9(5) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C52 120.3(5) . . ?
C50 C51 H51A 119.9 . . ?
C52 C51 H51A 119.9 . . ?
C47 C52 C51 119.3(5) . . ?
C47 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
N9 N8 C53 115.4(3) . . ?
C55 C54 C67 119.5(4) . . ?
C55 C54 C53 118.9(4) . . ?
C67 C54 C53 121.4(4) . . ?
C56 C55 C54 121.7(4) . . ?
C56 C55 H55A 119.2 . . ?
C54 C55 H55A 119.2 . . ?
C55 C56 C64 121.2(4) . . ?
C55 C56 H56A 119.4 . . ?
C64 C56 H56A 119.4 . . ?
C58 C57 C64 121.9(5) . . ?
C58 C57 H57A 119.1 . . ?
C64 C57 H57A 119.1 . . ?
C57 C58 C65 121.6(5) . . ?
C57 C58 H58A 119.2 . . ?
C65 C58 H58A 119.2 . . ?
C60 C59 C65 120.8(6) . . ?
C60 C59 H59A 119.6 . . ?
C65 C59 H59A 119.6 . . ?
C61 C60 C59 120.4(6) . . ?
C61 C60 H60A 119.8 . . ?
C59 C60 H60A 119.8 . . ?
C60 C61 C66 121.4(6) . . ?
C60 C61 H61A 119.3 . . ?
C66 C61 H61A 119.3 . . ?
C63 C62 C66 122.6(5) . . ?
C63 C62 H62A 118.7 . . ?
C66 C62 H62A 118.7 . . ?
C62 C63 C67 121.1(4) . . ?
C62 C63 H63A 119.4 . . ?
C67 C63 H63A 119.4 . . ?
C56 C64 C68 118.3(4) . . ?
C56 C64 C57 123.1(4) . . ?
C68 C64 C57 118.6(4) . . ?
C59 C65 C69 118.9(5) . . ?
C59 C65 C58 122.4(5) . . ?
C69 C65 C58 118.7(5) . . ?
C61 C66 C62 123.7(5) . . ?
C61 C66 C69 118.2(5) . . ?
C62 C66 C69 118.1(4) . . ?
C63 C67 C68 118.2(4) . . ?
C63 C67 C54 123.4(4) . . ?
C68 C67 C54 118.4(4) . . ?
C64 C68 C67 120.8(4) . . ?
C64 C68 C69 119.0(4) . . ?
C67 C68 C69 120.2(4) . . ?
C65 C69 C66 120.3(4) . . ?
C65 C69 C68 120.3(4) . . ?
C66 C69 C68 119.5(4) . . ?
C71 C70 C75 120.0 . . ?
C71 C70 H70 120.0 . . ?
C75 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C77 C76 C81 120.0 . . ?
C77 C76 H76 120.0 . . ?
C81 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C1 172.1(3) . . . . ?
C7 N2 N3 Co1 3.0(5) . . . . ?
C30 N5 N6 C24 -173.2(3) . . . . ?
C30 N5 N6 Co1 -3.6(4) . . . . ?
O3 N7 C53 N8 -179.9(3) . . . . ?
Co1 N7 C53 N8 -0.6(4) . . . . ?
O3 N7 C53 C54 -3.7(6) . . . . ?
Co1 N7 C53 C54 175.6(3) . . . . ?
N2 N3 C1 C6 142.9(4) . . . . ?
Co1 N3 C1 C6 -49.7(5) . . . . ?
N2 N3 C1 C2 -39.1(5) . . . . ?
Co1 N3 C1 C2 128.2(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
N3 C1 C2 C3 -177.8(4) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
N3 C1 C6 C5 179.1(4) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
O1 N1 C7 N2 -174.8(4) . . . . ?
Co1 N1 C7 N2 5.0(5) . . . . ?
O1 N1 C7 C8 -1.7(6) . . . . ?
Co1 N1 C7 C8 178.1(3) . . . . ?
N3 N2 C7 N1 -5.3(5) . . . . ?
N3 N2 C7 C8 -178.5(4) . . . . ?
N1 C7 C8 C9 -121.5(5) . . . . ?
N2 C7 C8 C9 51.2(6) . . . . ?
N1 C7 C8 C21 53.7(6) . . . . ?
N2 C7 C8 C21 -133.6(5) . . . . ?
C21 C8 C9 C10 -2.3(8) . . . . ?
C7 C8 C9 C10 173.1(5) . . . . ?
C8 C9 C10 C18 -1.8(8) . . . . ?
C18 C11 C12 C19 0.0(8) . . . . ?
C19 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C20 -0.1(9) . . . . ?
C20 C16 C17 C21 -1.0(7) . . . . ?
C9 C10 C18 C22 4.4(8) . . . . ?
C9 C10 C18 C11 -173.9(5) . . . . ?
C12 C11 C18 C10 179.8(5) . . . . ?
C12 C11 C18 C22 1.5(8) . . . . ?
C14 C13 C19 C23 0.4(8) . . . . ?
C14 C13 C19 C12 179.3(5) . . . . ?
C11 C12 C19 C13 -179.0(5) . . . . ?
C11 C12 C19 C23 0.0(8) . . . . ?
C14 C15 C20 C16 -178.7(5) . . . . ?
C14 C15 C20 C23 0.7(8) . . . . ?
C17 C16 C20 C15 177.5(5) . . . . ?
C17 C16 C20 C23 -1.9(7) . . . . ?
C9 C8 C21 C17 -174.1(5) . . . . ?
C7 C8 C21 C17 10.7(7) . . . . ?
C9 C8 C21 C22 3.5(7) . . . . ?
C7 C8 C21 C22 -171.7(4) . . . . ?
C16 C17 C21 C8 -178.0(4) . . . . ?
C16 C17 C21 C22 4.4(7) . . . . ?
C10 C18 C22 C21 -3.1(7) . . . . ?
C11 C18 C22 C21 175.3(4) . . . . ?
C10 C18 C22 C23 178.6(5) . . . . ?
C11 C18 C22 C23 -3.0(7) . . . . ?
C8 C21 C22 C18 -0.8(6) . . . . ?
C17 C21 C22 C18 176.9(4) . . . . ?
C8 C21 C22 C23 177.5(4) . . . . ?
C17 C21 C22 C23 -4.8(6) . . . . ?
C15 C20 C23 C19 -0.7(7) . . . . ?
C16 C20 C23 C19 178.7(4) . . . . ?
C15 C20 C23 C22 -178.0(4) . . . . ?
C16 C20 C23 C22 1.4(7) . . . . ?
C13 C19 C23 C20 0.2(7) . . . . ?
C12 C19 C23 C20 -178.8(4) . . . . ?
C13 C19 C23 C22 177.5(4) . . . . ?
C12 C19 C23 C22 -1.5(7) . . . . ?
C18 C22 C23 C20 -179.7(4) . . . . ?
C21 C22 C23 C20 2.0(6) . . . . ?
C18 C22 C23 C19 3.0(6) . . . . ?
C21 C22 C23 C19 -175.3(4) . . . . ?
N5 N6 C24 C25 -142.9(4) . . . . ?
Co1 N6 C24 C25 49.1(6) . . . . ?
N5 N6 C24 C29 38.3(5) . . . . ?
Co1 N6 C24 C29 -129.7(4) . . . . ?
C29 C24 C25 C26 0.1(8) . . . . ?
N6 C24 C25 C26 -178.7(5) . . . . ?
C24 C25 C26 C27 1.1(9) . . . . ?
C25 C26 C27 C28 -1.5(11) . . . . ?
C26 C27 C28 C29 0.9(11) . . . . ?
C25 C24 C29 C28 -0.7(8) . . . . ?
N6 C24 C29 C28 178.1(5) . . . . ?
C27 C28 C29 C24 0.2(10) . . . . ?
N6 N5 C30 N4 4.2(5) . . . . ?
N6 N5 C30 C31 -175.9(4) . . . . ?
O2 N4 C30 N5 -179.8(3) . . . . ?
Co1 N4 C30 N5 -2.9(4) . . . . ?
O2 N4 C30 C31 0.3(6) . . . . ?
Co1 N4 C30 C31 177.3(3) . . . . ?
N5 C30 C31 C32 -110.6(5) . . . . ?
N4 C30 C31 C32 69.3(6) . . . . ?
N5 C30 C31 C44 70.5(6) . . . . ?
N4 C30 C31 C44 -109.6(5) . . . . ?
C44 C31 C32 C33 -1.4(8) . . . . ?
C30 C31 C32 C33 179.7(5) . . . . ?
C31 C32 C33 C41 1.1(9) . . . . ?
C41 C34 C35 C42 -0.7(9) . . . . ?
C42 C36 C37 C38 0.5(9) . . . . ?
C36 C37 C38 C43 1.8(9) . . . . ?
C43 C39 C40 C44 0.0(7) . . . . ?
C32 C33 C41 C45 -0.8(9) . . . . ?
C32 C33 C41 C34 179.0(6) . . . . ?
C35 C34 C41 C33 -179.1(6) . . . . ?
C35 C34 C41 C45 0.6(8) . . . . ?
C37 C36 C42 C35 180.0(5) . . . . ?
C37 C36 C42 C46 -1.8(8) . . . . ?
C34 C35 C42 C36 178.7(5) . . . . ?
C34 C35 C42 C46 0.5(8) . . . . ?
C37 C38 C43 C39 175.4(5) . . . . ?
C37 C38 C43 C46 -2.6(7) . . . . ?
C40 C39 C43 C38 179.6(5) . . . . ?
C40 C39 C43 C46 -2.4(7) . . . . ?
C32 C31 C44 C45 1.3(6) . . . . ?
C30 C31 C44 C45 -179.9(4) . . . . ?
C32 C31 C44 C40 -176.3(5) . . . . ?
C30 C31 C44 C40 2.6(6) . . . . ?
C39 C40 C44 C45 2.1(7) . . . . ?
C39 C40 C44 C31 179.7(4) . . . . ?
C31 C44 C45 C46 -179.5(4) . . . . ?
C40 C44 C45 C46 -1.9(6) . . . . ?
C31 C44 C45 C41 -0.9(6) . . . . ?
C40 C44 C45 C41 176.8(4) . . . . ?
C33 C41 C45 C44 0.6(7) . . . . ?
C34 C41 C45 C44 -179.1(4) . . . . ?
C33 C41 C45 C46 179.3(5) . . . . ?
C34 C41 C45 C46 -0.5(7) . . . . ?
C36 C42 C46 C43 0.9(7) . . . . ?
C35 C42 C46 C43 179.2(4) . . . . ?
C36 C42 C46 C45 -178.6(4) . . . . ?
C35 C42 C46 C45 -0.3(7) . . . . ?
C38 C43 C46 C42 1.2(7) . . . . ?
C39 C43 C46 C42 -176.9(4) . . . . ?
C38 C43 C46 C45 -179.2(4) . . . . ?
C39 C43 C46 C45 2.6(6) . . . . ?
C44 C45 C46 C42 179.0(4) . . . . ?
C41 C45 C46 C42 0.4(6) . . . . ?
C44 C45 C46 C43 -0.5(6) . . . . ?
C41 C45 C46 C43 -179.2(4) . . . . ?
N8 N9 C47 C52 -140.2(4) . . . . ?
Co1 N9 C47 C52 54.7(5) . . . . ?
N8 N9 C47 C48 38.6(5) . . . . ?
Co1 N9 C47 C48 -126.5(4) . . . . ?
C52 C47 C48 C49 -0.4(7) . . . . ?
N9 C47 C48 C49 -179.2(4) . . . . ?
C47 C48 C49 C50 1.4(8) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C49 C50 C51 C52 -1.0(9) . . . . ?
C48 C47 C52 C51 -1.3(7) . . . . ?
N9 C47 C52 C51 177.5(4) . . . . ?
C50 C51 C52 C47 2.0(8) . . . . ?
C47 N9 N8 C53 -176.0(3) . . . . ?
Co1 N9 N8 C53 -8.8(4) . . . . ?
N7 C53 N8 N9 6.2(5) . . . . ?
C54 C53 N8 N9 -170.2(4) . . . . ?
N7 C53 C54 C55 -44.8(6) . . . . ?
N8 C53 C54 C55 131.1(4) . . . . ?
N7 C53 C54 C67 140.4(4) . . . . ?
N8 C53 C54 C67 -43.6(6) . . . . ?
C67 C54 C55 C56 0.7(7) . . . . ?
C53 C54 C55 C56 -174.1(4) . . . . ?
C54 C55 C56 C64 1.9(7) . . . . ?
C64 C57 C58 C65 2.2(8) . . . . ?
C65 C59 C60 C61 -1.9(10) . . . . ?
C59 C60 C61 C66 1.8(10) . . . . ?
C66 C62 C63 C67 -2.1(8) . . . . ?
C55 C56 C64 C68 -2.6(6) . . . . ?
C55 C56 C64 C57 177.2(4) . . . . ?
C58 C57 C64 C56 179.7(5) . . . . ?
C58 C57 C64 C68 -0.6(7) . . . . ?
C60 C59 C65 C69 -0.2(8) . . . . ?
C60 C59 C65 C58 -178.0(5) . . . . ?
C57 C58 C65 C59 175.7(5) . . . . ?
C57 C58 C65 C69 -2.2(7) . . . . ?
C60 C61 C66 C62 -177.7(6) . . . . ?
C60 C61 C66 C69 0.4(8) . . . . ?
C63 C62 C66 C61 -175.8(5) . . . . ?
C63 C62 C66 C69 6.1(7) . . . . ?
C62 C63 C67 C68 -3.3(7) . . . . ?
C62 C63 C67 C54 177.6(4) . . . . ?
C55 C54 C67 C63 176.5(4) . . . . ?
C53 C54 C67 C63 -8.7(6) . . . . ?
C55 C54 C67 C68 -2.5(6) . . . . ?
C53 C54 C67 C68 172.2(4) . . . . ?
C56 C64 C68 C67 0.7(6) . . . . ?
C57 C64 C68 C67 -179.0(4) . . . . ?
C56 C64 C68 C69 178.9(4) . . . . ?
C57 C64 C68 C69 -0.9(6) . . . . ?
C63 C67 C68 C64 -177.3(4) . . . . ?
C54 C67 C68 C64 1.8(6) . . . . ?
C63 C67 C68 C69 4.6(6) . . . . ?
C54 C67 C68 C69 -176.3(4) . . . . ?
C59 C65 C69 C66 2.3(7) . . . . ?
C58 C65 C69 C66 -179.8(4) . . . . ?
C59 C65 C69 C68 -177.3(4) . . . . ?
C58 C65 C69 C68 0.7(7) . . . . ?
C61 C66 C69 C65 -2.4(7) . . . . ?
C62 C66 C69 C65 175.8(4) . . . . ?
C61 C66 C69 C68 177.2(4) . . . . ?
C62 C66 C69 C68 -4.6(6) . . . . ?
C64 C68 C69 C65 0.8(6) . . . . ?
C67 C68 C69 C65 179.0(4) . . . . ?
C64 C68 C69 C66 -178.7(4) . . . . ?
C67 C68 C69 C66 -0.6(6) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.068

