#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:59:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4119798
loop_
_publ_author_name
'Yue-Qiao Hu'
'Ming-Hua Zeng'
'Kun Zhang'
'Sheng Hu'
'Fu-Fang Zhou'
'Mohamedally Kurmoo'
_publ_contact_author_address
'No.15, Yucai Road, GuangXi Normal University, Guilin, China'
_publ_contact_author_email       ZMH@MAILBOX.GXNU.EDU.CN
_publ_contact_author_name        'Ming-Hua Zeng'
_publ_section_title
;
 Tracking the Formation of a Polynuclear Co16 Complex and Its Elimination
 and Substitution Reactions by Mass Spectroscopy and Crystallography
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7901
_journal_page_last               7908
_journal_paper_doi               10.1021/ja3123784
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C194 H144 Co16 N68 O47'
_chemical_formula_weight         5122.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.153(2)
_cell_length_b                   29.754(2)
_cell_length_c                   28.621(2)
_cell_measurement_temperature    150(2)
_cell_volume                     22272(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60899
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.799
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             10368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.383
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         21895
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1105P)²+78.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                18848
_reflns_number_total             21895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3123784_si_001.cif
_cod_data_source_block           Co16
_cod_original_cell_volume        22271(3)
_cod_database_code               4119798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co2 Co 0.77687(3) 0.87273(2) 0.64301(3) 0.02987(18) Uani 1 1 d .
Co1 Co 0.66205(3) 0.86555(3) 0.63535(3) 0.02864(18) Uani 1 1 d .
Co3 Co 0.71711(3) 0.96503(2) 0.61727(2) 0.02439(16) Uani 1 1 d .
Co4 Co 0.72169(3) 0.88703(2) 0.53899(2) 0.02341(15) Uani 1 1 d .
Co5 Co 0.51210(4) 1.03937(3) 0.58173(3) 0.0399(2) Uani 1 1 d .
Co6 Co 0.49383(3) 0.94424(3) 0.53325(4) 0.0448(2) Uani 1 1 d .
Co7 Co 0.92742(3) 0.92063(3) 0.46345(3) 0.0379(2) Uani 1 1 d .
Co8 Co 0.94432(4) 0.97032(3) 0.56118(4) 0.0425(2) Uani 1 1 d .
O1 O 0.64093(18) 0.79622(14) 0.60769(15) 0.0365(10) Uani 1 1 d .
H1B H 0.6384 0.7781 0.6305 0.044 Uiso 1 1 d R
O2 O 0.72651(16) 0.84426(12) 0.59692(13) 0.0276(8) Uani 1 1 d .
O3 O 0.7976(2) 0.90048(16) 0.71296(16) 0.0424(11) Uani 1 1 d .
H3C H 0.8267 0.9130 0.7110 0.051 Uiso 1 1 d R
O4 O 0.71217(17) 0.91117(13) 0.66364(13) 0.0307(9) Uani 1 1 d .
O5 O 0.66543(15) 0.91648(12) 0.58143(13) 0.0236(7) Uani 1 1 d .
O6 O 0.55956(16) 0.98893(13) 0.54061(16) 0.0341(9) Uani 1 1 d .
O7 O 0.77411(15) 0.92313(12) 0.58880(13) 0.0249(8) Uani 1 1 d .
O8 O 0.87915(15) 0.96141(13) 0.51343(14) 0.0274(8) Uani 1 1 d .
O9 O 0.4429(4) 0.9791(3) 0.6353(4) 0.110(2) Uani 1 1 d DU
H9A H 0.4362 0.9746 0.6636 0.165 Uiso 1 1 calc R
O10 O 0.46005(19) 1.0000(3) 0.5533(3) 0.075(2) Uani 1 1 d .
O11 O 1.0475(5) 0.8683(4) 0.5319(4) 0.136(3) Uani 1 1 d DU
H11A H 1.0196 0.8543 0.5319 0.204 Uiso 1 1 calc R
O12 O 0.97927(19) 0.9454(2) 0.5057(3) 0.0683(18) Uani 1 1 d .
N1 N 0.67290(19) 0.83536(17) 0.50810(17) 0.0295(10) Uani 1 1 d .
N2 N 0.6493(2) 0.76396(19) 0.4945(2) 0.0388(13) Uani 1 1 d .
H2A H 0.6435 0.7353 0.4996 0.047 Uiso 1 1 calc R
N3 N 0.7435(2) 0.73626(17) 0.6544(2) 0.0368(12) Uani 1 1 d .
H3A H 0.7297 0.7134 0.6394 0.044 Uiso 1 1 calc R
N25 N 0.73671(19) 1.00966(16) 0.56274(17) 0.0287(10) Uani 1 1 d .
N5 N 0.7673(2) 0.99582(16) 0.66970(17) 0.0302(11) Uani 1 1 d .
N6 N 0.7889(4) 1.0116(2) 0.7427(2) 0.074(3) Uani 1 1 d .
H6A H 0.7940 1.0078 0.7729 0.089 Uiso 1 1 calc R
N7 N 0.6683(2) 0.84300(18) 0.70551(18) 0.0362(12) Uani 1 1 d .
N8 N 0.6997(2) 0.85769(19) 0.77657(18) 0.0415(13) Uani 1 1 d .
H8A H 0.7143 0.8725 0.7995 0.050 Uiso 1 1 calc R
N9 N 0.5247(2) 0.90609(18) 0.5821(2) 0.0376(12) Uani 1 1 d .
N10 N 0.5875(2) 0.87967(17) 0.62891(19) 0.0345(12) Uani 1 1 d .
N11 N 0.5693(2) 1.02539(18) 0.6240(2) 0.0397(13) Uani 1 1 d .
N12 N 0.65066(19) 1.00108(17) 0.63718(17) 0.0308(11) Uani 1 1 d .
N13 N 0.9141(2) 0.92395(19) 0.6021(2) 0.0402(13) Uani 1 1 d .
N14 N 0.8513(2) 0.87718(16) 0.62838(18) 0.0322(11) Uani 1 1 d .
N15 N 0.8711(2) 0.87874(17) 0.4798(2) 0.0357(12) Uani 1 1 d .
N16 N 0.78931(18) 0.86747(15) 0.50407(16) 0.0267(10) Uani 1 1 d .
N17 N 0.4563(3) 1.0748(2) 0.6179(3) 0.066(2) Uani 1 1 d .
N18 N 0.3743(3) 1.0861(3) 0.6352(3) 0.073(2) Uani 1 1 d .
H18A H 0.3417 1.0804 0.6397 0.087 Uiso 1 1 calc R
N19 N 0.4179(2) 0.9238(2) 0.5278(3) 0.0587(18) Uani 1 1 d .
N20 N 0.3371(3) 0.9476(3) 0.5338(5) 0.115(4) Uani 1 1 d .
H20A H 0.3107 0.9649 0.5402 0.138 Uiso 1 1 calc R
N21 N 0.9860(3) 0.8841(3) 0.4303(3) 0.069(2) Uani 1 1 d .
N22 N 1.0624(4) 0.8545(4) 0.4239(5) 0.129(5) Uani 1 1 d .
H22A H 1.0942 0.8477 0.4312 0.154 Uiso 1 1 calc R
N23 N 1.0200(3) 0.9787(3) 0.5816(3) 0.064(2) Uani 1 1 d .
N24 N 1.1000(4) 0.9723(5) 0.5588(5) 0.129(5) Uani 1 1 d .
H24A H 1.1264 0.9646 0.5416 0.155 Uiso 1 1 calc R
N4 N 0.7713(2) 0.80573(16) 0.66884(18) 0.0339(11) Uani 1 1 d .
N27 N 0.7024(2) 1.06283(17) 0.51062(16) 0.0312(11) Uani 1 1 d .
N30 N 0.5333(3) 1.1627(2) 0.5230(3) 0.0559(17) Uani 1 1 d .
N29 N 0.5287(2) 1.1246(2) 0.5265(2) 0.0487(15) Uani 1 1 d .
N28 N 0.5244(2) 1.08379(19) 0.5283(2) 0.0424(13) Uani 1 1 d .
N26 N 0.71964(18) 1.03663(14) 0.53651(15) 0.0227(9) Uani 1 1 d .
N33 N 0.9054(4) 0.9709(4) 0.3317(3) 0.087(3) Uani 1 1 d .
N32 N 0.9095(3) 0.9685(3) 0.3723(3) 0.0605(18) Uani 1 1 d .
N31 N 0.9141(2) 0.9691(2) 0.4151(2) 0.0424(13) Uani 1 1 d .
C1 C 0.6414(3) 0.7870(2) 0.4531(2) 0.0391(15) Uani 1 1 d .
C2 C 0.6562(2) 0.8316(2) 0.4615(2) 0.0333(13) Uani 1 1 d .
C3 C 0.6539(3) 0.8629(2) 0.4255(2) 0.0395(15) Uani 1 1 d .
H3B H 0.6645 0.8931 0.4302 0.047 Uiso 1 1 calc R
C4 C 0.6356(3) 0.8486(3) 0.3825(3) 0.0485(18) Uani 1 1 d .
H4A H 0.6331 0.8695 0.3575 0.058 Uiso 1 1 calc R
C5 C 0.6207(3) 0.8037(3) 0.3752(2) 0.0459(17) Uani 1 1 d .
H5A H 0.6087 0.7952 0.3452 0.055 Uiso 1 1 calc R
C6 C 0.6228(3) 0.7724(3) 0.4090(3) 0.0475(18) Uani 1 1 d .
H6B H 0.6123 0.7423 0.4038 0.057 Uiso 1 1 calc R
C7 C 0.6679(2) 0.7945(2) 0.5258(2) 0.0302(12) Uani 1 1 d .
C8 C 0.6777(2) 0.77932(19) 0.5756(2) 0.0344(13) Uani 1 1 d .
H8B H 0.6777 0.7457 0.5768 0.041 Uiso 1 1 calc R
C9 C 0.7301(2) 0.79687(18) 0.5919(2) 0.0294(12) Uani 1 1 d .
H9B H 0.7564 0.7897 0.5676 0.035 Uiso 1 1 calc R
C10 C 0.7479(2) 0.7790(2) 0.6384(2) 0.0337(13) Uani 1 1 d .
C11 C 0.7823(3) 0.7791(2) 0.7083(2) 0.0386(14) Uani 1 1 d .
C12 C 0.7712(3) 0.7011(2) 0.7329(3) 0.0518(19) Uani 1 1 d .
H12A H 0.7602 0.6712 0.7271 0.062 Uiso 1 1 calc R
C13 C 0.7934(3) 0.7124(3) 0.7732(3) 0.056(2) Uani 1 1 d .
H13A H 0.7979 0.6901 0.7965 0.067 Uiso 1 1 calc R
C14 C 0.8102(3) 0.7562(3) 0.7823(3) 0.0530(19) Uani 1 1 d .
H14A H 0.8259 0.7626 0.8115 0.064 Uiso 1 1 calc R
C15 C 0.7649(3) 0.7352(2) 0.6994(2) 0.0393(15) Uani 1 1 d .
C16 C 0.8047(3) 0.7900(3) 0.7504(3) 0.0488(18) Uani 1 1 d .
H16A H 0.8158 0.8198 0.7569 0.059 Uiso 1 1 calc R
C17 C 0.7954(5) 1.0513(3) 0.7179(3) 0.070(3) Uani 1 1 d .
C18 C 0.7832(3) 1.0409(2) 0.6718(2) 0.0367(14) Uani 1 1 d .
C19 C 0.7851(3) 1.0743(2) 0.6385(3) 0.0410(15) Uani 1 1 d .
H19A H 0.7767 1.0682 0.6068 0.049 Uiso 1 1 calc R
C20 C 0.7996(3) 1.1170(3) 0.6524(3) 0.055(2) Uani 1 1 d .
H20B H 0.8012 1.1402 0.6296 0.066 Uiso 1 1 calc R
C21 C 0.8114(5) 1.1269(3) 0.6969(3) 0.076(3) Uani 1 1 d .
H21A H 0.8219 1.1565 0.7046 0.092 Uiso 1 1 calc R
C22 C 0.8087(6) 1.0943(3) 0.7322(3) 0.092(4) Uani 1 1 d .
H22B H 0.8156 1.1012 0.7640 0.111 Uiso 1 1 calc R
C23 C 0.7732(3) 0.9797(2) 0.7120(2) 0.0408(15) Uani 1 1 d .
C24 C 0.7611(3) 0.9330(2) 0.7299(2) 0.0402(16) Uani 1 1 d .
H24B H 0.7614 0.9331 0.7649 0.048 Uiso 1 1 calc R
C25 C 0.7091(3) 0.9175(2) 0.7128(2) 0.0391(16) Uani 1 1 d .
H25B H 0.6829 0.9409 0.7201 0.047 Uiso 1 1 calc R
C26 C 0.6925(3) 0.8730(2) 0.7322(2) 0.0368(14) Uani 1 1 d .
C27 C 0.6801(3) 0.8149(2) 0.7791(2) 0.0363(14) Uani 1 1 d .
C28 C 0.6766(3) 0.7835(2) 0.8145(2) 0.0415(15) Uani 1 1 d .
H28B H 0.6899 0.7893 0.8448 0.050 Uiso 1 1 calc R
C29 C 0.6531(3) 0.7436(2) 0.8038(2) 0.0463(17) Uani 1 1 d .
H29A H 0.6493 0.7218 0.8278 0.056 Uiso 1 1 calc R
C30 C 0.6349(3) 0.7338(2) 0.7602(3) 0.0445(17) Uani 1 1 d .
H30A H 0.6201 0.7051 0.7547 0.053 Uiso 1 1 calc R
C31 C 0.6374(3) 0.7647(2) 0.7235(3) 0.0409(15) Uani 1 1 d .
H31B H 0.6244 0.7582 0.6933 0.049 Uiso 1 1 calc R
C32 C 0.6603(3) 0.8061(2) 0.7342(2) 0.0367(14) Uani 1 1 d .
C33 C 0.5412(2) 0.8630(2) 0.6449(2) 0.0363(14) Uani 1 1 d .
C34 C 0.5027(3) 0.8791(2) 0.6172(3) 0.0432(16) Uani 1 1 d .
C35 C 0.4515(3) 0.8675(3) 0.6243(4) 0.064(2) Uani 1 1 d .
H35A H 0.4250 0.8792 0.6052 0.077 Uiso 1 1 calc R
C36 C 0.4415(4) 0.8383(3) 0.6603(4) 0.072(3) Uani 1 1 d .
H36A H 0.4071 0.8296 0.6663 0.086 Uiso 1 1 calc R
C37 C 0.4794(3) 0.8215(3) 0.6876(3) 0.060(2) Uani 1 1 d .
H37A H 0.4706 0.8006 0.7113 0.071 Uiso 1 1 calc R
C38 C 0.5304(3) 0.8333(3) 0.6826(3) 0.0500(18) Uani 1 1 d .
H38A H 0.5563 0.8223 0.7030 0.060 Uiso 1 1 calc R
C39 C 0.5758(2) 0.9041(2) 0.5919(2) 0.0336(13) Uani 1 1 d .
C40 C 0.6159(2) 0.92749(18) 0.5634(2) 0.0263(11) Uani 1 1 d .
H40A H 0.6138 0.9156 0.5308 0.032 Uiso 1 1 calc R
C41 C 0.6076(2) 0.97887(18) 0.5612(2) 0.0250(11) Uani 1 1 d .
H41A H 0.6350 0.9921 0.5411 0.030 Uiso 1 1 calc R
C42 C 0.6097(2) 1.00153(19) 0.6083(2) 0.0316(13) Uani 1 1 d .
C43 C 0.6361(3) 1.0274(2) 0.6743(2) 0.0361(14) Uani 1 1 d .
C44 C 0.6614(3) 1.0423(3) 0.7138(3) 0.0511(18) Uani 1 1 d .
H44A H 0.6958 1.0334 0.7197 0.061 Uiso 1 1 calc R
C45 C 0.6355(4) 1.0708(3) 0.7455(3) 0.071(3) Uani 1 1 d .
H45A H 0.6528 1.0814 0.7725 0.085 Uiso 1 1 calc R
C46 C 0.5869(4) 1.0832(3) 0.7382(3) 0.061(2) Uani 1 1 d .
H46A H 0.5703 1.1020 0.7604 0.074 Uiso 1 1 calc R
C47 C 0.5601(4) 1.0692(3) 0.6987(3) 0.060(2) Uani 1 1 d .
H47A H 0.5256 1.0779 0.6935 0.072 Uiso 1 1 calc R
C48 C 0.5864(3) 1.0419(2) 0.6669(2) 0.0415(16) Uani 1 1 d .
C49 C 0.8970(3) 0.8628(2) 0.6472(2) 0.0376(14) Uani 1 1 d .
C50 C 0.9362(3) 0.8911(2) 0.6316(2) 0.0426(16) Uani 1 1 d .
C51 C 0.9879(3) 0.8846(3) 0.6441(3) 0.056(2) Uani 1 1 d .
H51A H 1.0146 0.9029 0.6321 0.067 Uiso 1 1 calc R
C52 C 0.9969(4) 0.8498(3) 0.6750(4) 0.067(3) Uani 1 1 d .
H52A H 1.0310 0.8450 0.6853 0.081 Uiso 1 1 calc R
C53 C 0.9583(3) 0.8214(3) 0.6917(3) 0.056(2) Uani 1 1 d .
H53A H 0.9666 0.7979 0.7130 0.067 Uiso 1 1 calc R
C54 C 0.9092(3) 0.8272(2) 0.6778(3) 0.0485(18) Uani 1 1 d .
H54A H 0.8832 0.8074 0.6885 0.058 Uiso 1 1 calc R
C55 C 0.8636(2) 0.9130(2) 0.6023(2) 0.0317(13) Uani 1 1 d .
C56 C 0.8225(2) 0.93997(18) 0.57785(19) 0.0259(11) Uani 1 1 d .
H56A H 0.8244 0.9716 0.5896 0.031 Uiso 1 1 calc R
C57 C 0.8312(2) 0.94109(18) 0.52438(19) 0.0249(11) Uani 1 1 d .
H57A H 0.8034 0.9596 0.5100 0.030 Uiso 1 1 calc R
C58 C 0.8298(2) 0.89501(19) 0.50248(19) 0.0273(12) Uani 1 1 d .
C59 C 0.8056(2) 0.8289(2) 0.4797(2) 0.0287(12) Uani 1 1 d .
C60 C 0.7810(3) 0.7890(2) 0.4685(2) 0.0362(13) Uani 1 1 d .
H60A H 0.7462 0.7844 0.4768 0.043 Uiso 1 1 calc R
C61 C 0.8083(3) 0.7559(2) 0.4450(3) 0.0413(15) Uani 1 1 d .
H61A H 0.7926 0.7278 0.4384 0.050 Uiso 1 1 calc R
C62 C 0.8591(3) 0.7638(2) 0.4309(3) 0.0447(17) Uani 1 1 d .
H62A H 0.8769 0.7413 0.4139 0.054 Uiso 1 1 calc R
C63 C 0.8828(3) 0.8028(2) 0.4411(3) 0.0458(17) Uani 1 1 d .
H63A H 0.9172 0.8076 0.4317 0.055 Uiso 1 1 calc R
C64 C 0.8565(2) 0.8360(2) 0.4655(2) 0.0346(13) Uani 1 1 d .
C65 C 0.3985(3) 1.1273(3) 0.6414(3) 0.059(2) Uani 1 1 d .
C66 C 0.4487(3) 1.1195(3) 0.6302(3) 0.0532(19) Uani 1 1 d .
C67 C 0.4851(4) 1.1538(3) 0.6334(3) 0.068(2) Uani 1 1 d .
H67A H 0.5199 1.1484 0.6255 0.082 Uiso 1 1 calc R
C68 C 0.4690(5) 1.1952(4) 0.6481(4) 0.089(3) Uani 1 1 d .
H68A H 0.4927 1.2192 0.6517 0.106 Uiso 1 1 calc R
C69 C 0.4145(5) 1.2020(4) 0.6583(5) 0.093(4) Uani 1 1 d .
H69A H 0.4033 1.2311 0.6674 0.112 Uiso 1 1 calc R
C70 C 0.3808(4) 1.1698(4) 0.6556(4) 0.076(3) Uani 1 1 d .
H70A H 0.3458 1.1748 0.6628 0.091 Uiso 1 1 calc R
C71 C 0.4101(6) 1.0566(5) 0.6209(6) 0.110(2) Uani 1 1 d .
C72 C 0.4020(5) 1.0059(5) 0.6141(5) 0.110(2) Uani 1 1 d D
H72A H 0.3675 0.9961 0.6252 0.132 Uiso 1 1 calc R
C73 C 0.4080(6) 0.9999(5) 0.5593(6) 0.110(2) Uani 1 1 d .
H73A H 0.3920 1.0256 0.5423 0.132 Uiso 1 1 calc R
C74 C 0.3873(3) 0.9567(4) 0.5426(5) 0.081(3) Uani 1 1 d .
C75 C 0.3359(4) 0.9050(4) 0.5123(6) 0.104(5) Uani 1 1 d .
C76 C 0.2945(4) 0.8786(5) 0.4968(7) 0.121(6) Uani 1 1 d .
H76A H 0.2602 0.8883 0.5013 0.145 Uiso 1 1 calc R
C77 C 0.3043(5) 0.8399(4) 0.4759(6) 0.100(4) Uani 1 1 d .
H77A H 0.2769 0.8217 0.4652 0.120 Uiso 1 1 calc R
C78 C 0.3554(4) 0.8252(3) 0.4692(4) 0.075(3) Uani 1 1 d .
H78A H 0.3617 0.7979 0.4531 0.091 Uiso 1 1 calc R
C79 C 0.3969(3) 0.8505(3) 0.4862(4) 0.067(3) Uani 1 1 d .
H79A H 0.4312 0.8404 0.4831 0.080 Uiso 1 1 calc R
C80 C 0.3848(3) 0.8913(3) 0.5081(4) 0.062(2) Uani 1 1 d .
C81 C 1.0404(2) 0.8444(3) 0.3846(3) 0.086(4) Uani 1 1 d G
C82 C 0.9920(2) 0.8634(2) 0.3885(2) 0.062(2) Uani 1 1 d G
C83 C 0.9571(2) 0.8588(3) 0.3522(3) 0.109(5) Uani 1 1 d G
H83A H 0.9240 0.8717 0.3549 0.130 Uiso 1 1 calc R
C84 C 0.9705(3) 0.8352(4) 0.3121(3) 0.163(10) Uani 1 1 d G
H84A H 0.9466 0.8321 0.2873 0.196 Uiso 1 1 calc R
C85 C 1.0189(4) 0.8163(4) 0.3082(3) 0.156(9) Uani 1 1 d G
H85A H 1.0281 0.8002 0.2808 0.187 Uiso 1 1 calc R
C86 C 1.0539(3) 0.8209(3) 0.3445(3) 0.107(5) Uani 1 1 d G
H86A H 1.0870 0.8080 0.3418 0.129 Uiso 1 1 calc R
C87 C 1.0296(8) 0.8770(6) 0.4520(7) 0.136(3) Uani 1 1 d .
C88 C 1.0478(8) 0.8994(5) 0.4952(5) 0.136(3) Uani 1 1 d D
H88A H 1.0850 0.9044 0.4892 0.164 Uiso 1 1 calc R
C89 C 1.0296(7) 0.9415(6) 0.5044(7) 0.136(3) Uani 1 1 d .
H89A H 1.0415 0.9611 0.4782 0.164 Uiso 1 1 calc R
C90 C 1.0523(3) 0.9619(4) 0.5498(4) 0.075(3) Uani 1 1 d .
C91 C 1.1022(3) 0.9958(3) 0.5968(3) 0.096(4) Uani 1 1 d G
C92 C 1.1415(2) 1.0172(4) 0.6208(3) 0.139(7) Uani 1 1 d G
H92A H 1.1758 1.0144 0.6102 0.167 Uiso 1 1 calc R
C93 C 1.1306(3) 1.0428(4) 0.6602(3) 0.132(6) Uani 1 1 d G
H93A H 1.1575 1.0574 0.6765 0.159 Uiso 1 1 calc R
C94 C 1.0805(3) 1.0469(3) 0.6757(3) 0.117(5) Uani 1 1 d G
H94A H 1.0731 1.0644 0.7026 0.140 Uiso 1 1 calc R
C95 C 1.0412(2) 1.0255(3) 0.6518(3) 0.081(3) Uani 1 1 d G
H95A H 1.0069 1.0283 0.6623 0.097 Uiso 1 1 calc R
C96 C 1.0520(2) 0.9999(3) 0.6123(3) 0.077(3) Uani 1 1 d G
C97 C 0.5032(4) 0.7659(4) 0.5717(5) 0.091(4) Uani 1 1 d .
O13 O 0.5553(2) 0.7812(2) 0.5604(2) 0.0672(16) Uani 1 1 d .
N34 N 0.6984(4) 0.6407(4) 0.6082(4) 0.123(4) Uani 1 1 d DU
O14 O 0.6941(7) 0.6064(5) 0.5780(6) 0.240(8) Uani 1 1 d DU
O15 O 0.7262(6) 0.6325(5) 0.6451(5) 0.208(7) Uani 1 1 d DU
O16 O 0.6765(6) 0.6773(4) 0.6001(6) 0.207(7) Uani 1 1 d DU
O1W O 0.1555(4) 1.1681(4) 0.5032(6) 0.145(4) Uani 1 1 d U
O2W O 0.2500(5) 0.9035(4) 0.6471(4) 0.140(4) Uani 1 1 d U
O3W O 0.9652(10) 0.7863(8) 0.5547(9) 0.140(8) Uani 0.50 1 d PU
O3W' O 0.9650(6) 0.8282(5) 0.5331(6) 0.088(4) Uani 0.50 1 d PU
O4W O 0.8827(4) 0.9476(4) 0.7287(4) 0.051(2) Uani 0.50 1 d PU
O4W' O 0.9239(6) 0.9327(5) 0.7540(5) 0.080(4) Uani 0.50 1 d PU
O5W O 0.4314(9) 0.9387(7) 0.7600(8) 0.123(7) Uani 0.50 1 d PU
O5W' O 0.4107(12) 0.9694(6) 0.7294(6) 0.153(11) Uani 0.50 1 d P
O6W O 0.2471(9) 1.0142(7) 0.5348(8) 0.254(9) Uani 1 1 d U
O7W O 0.2726(8) 1.0573(7) 0.6470(8) 0.234(8) Uani 1 1 d U
O8W O 0.2603(10) 0.9847(9) 0.6674(8) 0.140(8) Uani 0.50 1 d PU
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'
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
N14 Co2 O2 121.31(19) . .
N14 Co2 O4 143.04(18) . .
O2 Co2 O4 83.66(16) . .
N14 Co2 N4 101.6(2) . .
O2 Co2 N4 78.04(18) . .
O4 Co2 N4 110.66(19) . .
N14 Co2 O7 80.55(18) . .
O2 Co2 O7 78.64(14) . .
O4 Co2 O7 78.42(15) . .
N4 Co2 O7 153.73(18) . .
N14 Co2 O3 85.8(2) . .
O2 Co2 O3 152.49(19) . .
O4 Co2 O3 75.24(18) . .
N4 Co2 O3 92.95(19) . .
O7 Co2 O3 113.31(15) . .
N10 Co1 O4 121.3(2) . .
N10 Co1 O2 142.44(19) . .
O4 Co1 O2 83.92(16) . .
N10 Co1 N7 103.2(2) . .
O4 Co1 N7 77.70(18) . .
O2 Co1 N7 109.67(19) . .
N10 Co1 O5 80.05(18) . .
O4 Co1 O5 78.01(14) . .
O2 Co1 O5 78.81(14) . .
N7 Co1 O5 153.15(18) . .
N10 Co1 O1 85.5(2) . .
O4 Co1 O1 152.96(18) . .
O2 Co1 O1 74.97(16) . .
N7 Co1 O1 93.51(18) . .
O5 Co1 O1 113.34(15) . .
O4 Co3 O7 80.52(16) . .
O4 Co3 N25 165.62(18) . .
O7 Co3 N25 85.10(17) . .
O4 Co3 N12 99.61(18) . .
O7 Co3 N12 169.44(17) . .
N25 Co3 N12 94.55(19) . .
O4 Co3 N5 85.57(17) . .
O7 Co3 N5 95.09(17) . .
N25 Co3 N5 95.61(19) . .
N12 Co3 N5 95.45(19) . .
O4 Co3 O5 75.94(15) . .
O7 Co3 O5 82.39(14) . .
N25 Co3 O5 102.39(17) . .
N12 Co3 O5 87.39(17) . .
N5 Co3 O5 161.51(16) . .
O2 Co4 O5 80.65(15) . .
O2 Co4 N16 99.02(18) . .
O5 Co4 N16 167.19(16) . .
O2 Co4 N27 166.46(18) . 4_576
O5 Co4 N27 85.84(17) . 4_576
N16 Co4 N27 94.35(19) . 4_576
O2 Co4 N1 85.86(17) . .
O5 Co4 N1 96.80(17) . .
N16 Co4 N1 95.95(18) . .
N27 Co4 N1 94.90(19) 4_576 .
O2 Co4 O7 75.63(14) . .
O5 Co4 O7 82.02(14) . .
N16 Co4 O7 85.49(16) . .
N27 Co4 O7 103.48(17) 4_576 .
N1 Co4 O7 161.41(16) . .
N11 Co5 O10 130.8(3) . .
N11 Co5 N28 118.4(2) . .
O10 Co5 N28 100.6(3) . .
N11 Co5 N17 109.6(3) . .
O10 Co5 N17 91.3(3) . .
N28 Co5 N17 99.0(3) . .
N11 Co5 O6 76.34(19) . .
O10 Co5 O6 76.77(19) . .
N28 Co5 O6 87.3(2) . .
N17 Co5 O6 167.4(3) . .
O10 Co6 N9 117.6(3) . .
O10 Co6 N19 80.8(3) . .
N9 Co6 N19 106.0(3) . .
O10 Co6 N28 138.5(3) . 4_576
N9 Co6 N28 102.1(2) . 4_576
N19 Co6 N28 100.6(3) . 4_576
O10 Co6 O6 79.1(2) . .
N9 Co6 O6 87.69(19) . .
N19 Co6 O6 159.3(2) . .
N28 Co6 O6 91.3(2) 4_576 .
O12 Co7 N15 127.2(3) . .
O12 Co7 N31 105.7(3) . .
N15 Co7 N31 118.6(2) . .
O12 Co7 N21 88.2(3) . .
N15 Co7 N21 108.8(3) . .
N31 Co7 N21 100.6(3) . .
O12 Co7 O8 78.1(2) . .
N15 Co7 O8 76.91(18) . .
N31 Co7 O8 87.37(19) . .
N21 Co7 O8 165.6(3) . .
N13 Co8 O12 113.5(3) . .
N13 Co8 N23 107.3(3) . .
O12 Co8 N23 80.3(3) . .
N13 Co8 N31 105.1(3) . 4_576
O12 Co8 N31 139.6(3) . 4_576
N23 Co8 N31 99.5(3) . 4_576
N13 Co8 O8 88.52(19) . .
O12 Co8 O8 79.27(19) . .
N23 Co8 O8 157.9(3) . .
N31 Co8 O8 90.73(19) 4_576 .
C8 O1 Co1 112.4(3) . .
C8 O1 H1B 108.9 . .
Co1 O1 H1B 109.0 . .
C9 O2 Co2 115.6(3) . .
C9 O2 Co4 121.9(3) . .
Co2 O2 Co4 107.29(17) . .
C9 O2 Co1 113.8(3) . .
Co2 O2 Co1 93.09(16) . .
Co4 O2 Co1 100.50(16) . .
C24 O3 Co2 112.9(4) . .
C24 O3 H3C 108.7 . .
Co2 O3 H3C 108.7 . .
C25 O4 Co1 116.2(4) . .
C25 O4 Co3 122.1(3) . .
Co1 O4 Co3 107.26(18) . .
C25 O4 Co2 113.0(4) . .
Co1 O4 Co2 92.46(16) . .
Co3 O4 Co2 100.80(17) . .
C40 O5 Co4 121.4(3) . .
C40 O5 Co1 112.4(3) . .
Co4 O5 Co1 98.57(15) . .
C40 O5 Co3 124.5(3) . .
Co4 O5 Co3 96.41(15) . .
Co1 O5 Co3 98.65(15) . .
C41 O6 Co6 127.5(3) . .
C41 O6 Co5 114.0(3) . .
Co6 O6 Co5 91.27(15) . .
C56 O7 Co3 121.0(3) . .
C56 O7 Co2 112.3(3) . .
Co3 O7 Co2 99.01(16) . .
C56 O7 Co4 125.5(3) . .
Co3 O7 Co4 95.53(16) . .
Co2 O7 Co4 98.29(14) . .
C57 O8 Co8 126.6(3) . .
C57 O8 Co7 113.7(3) . .
Co8 O8 Co7 91.44(15) . .
C72 O9 H9A 109.5 . .
C73 O10 Co6 118.8(8) . .
C73 O10 Co5 129.3(7) . .
Co6 O10 Co5 108.2(2) . .
C88 O11 H11A 109.5 . .
C89 O12 Co7 129.7(9) . .
C89 O12 Co8 121.0(9) . .
Co7 O12 Co8 108.5(2) . .
C7 N1 C2 105.0(5) . .
C7 N1 Co4 123.3(4) . .
C2 N1 Co4 128.3(4) . .
C7 N2 C1 106.6(5) . .
C7 N2 H2A 126.7 . .
C1 N2 H2A 126.7 . .
C10 N3 C15 107.3(6) . .
C10 N3 H3A 126.4 . .
C15 N3 H3A 126.4 . .
N26 N25 Co3 143.3(4) . .
C23 N5 C18 105.9(5) . .
C23 N5 Co3 123.3(4) . .
C18 N5 Co3 127.2(4) . .
C23 N6 C17 107.4(6) . .
C23 N6 H6A 126.3 . .
C17 N6 H6A 126.3 . .
C26 N7 C32 105.2(5) . .
C26 N7 Co1 111.5(4) . .
C32 N7 Co1 143.0(4) . .
C26 N8 C27 107.8(6) . .
C26 N8 H8A 126.1 . .
C27 N8 H8A 126.1 . .
C39 N9 C34 103.3(5) . .
C39 N9 Co6 124.7(4) . .
C34 N9 Co6 131.7(4) . .
C39 N10 C33 105.0(6) . .
C39 N10 Co1 114.5(4) . .
C33 N10 Co1 138.2(4) . .
C42 N11 C48 103.2(6) . .
C42 N11 Co5 120.1(4) . .
C48 N11 Co5 135.1(5) . .
C42 N12 C43 104.3(5) . .
C42 N12 Co3 119.4(4) . .
C43 N12 Co3 136.3(5) . .
C55 N13 C50 103.2(6) . .
C55 N13 Co8 123.9(4) . .
C50 N13 Co8 132.3(5) . .
C55 N14 C49 104.8(5) . .
C55 N14 Co2 113.8(4) . .
C49 N14 Co2 138.0(5) . .
C58 N15 C64 104.6(5) . .
C58 N15 Co7 118.8(4) . .
C64 N15 Co7 135.1(5) . .
C58 N16 C59 104.1(5) . .
C58 N16 Co4 120.6(4) . .
C59 N16 Co4 135.3(4) . .
C71 N17 C66 104.2(8) . .
C71 N17 Co5 117.6(8) . .
C66 N17 Co5 135.4(6) . .
C71 N18 C65 107.3(9) . .
C71 N18 H18A 126.4 . .
C65 N18 H18A 126.4 . .
C74 N19 C80 105.1(7) . .
C74 N19 Co6 109.6(6) . .
C80 N19 Co6 144.3(6) . .
C74 N20 C75 106.3(8) . .
C74 N20 H20A 126.9 . .
C75 N20 H20A 126.9 . .
C87 N21 C82 104.0(10) . .
C87 N21 Co7 120.2(10) . .
C82 N21 Co7 135.8(6) . .
C81 N22 C87 110.4(11) . .
C81 N22 H22A 124.8 . .
C87 N22 H22A 124.8 . .
C90 N23 C96 102.9(7) . .
C90 N23 Co8 111.3(6) . .
C96 N23 Co8 145.0(7) . .
C91 N24 C90 109.6(12) . .
C91 N24 H24A 125.2 . .
C90 N24 H24A 125.2 . .
C10 N4 C11 106.5(5) . .
C10 N4 Co2 111.3(4) . .
C11 N4 Co2 142.2(4) . .
N26 N27 Co4 143.6(5) . 4_576
N30 N29 N28 177.2(9) . .
N29 N28 Co5 133.4(6) . .
N29 N28 Co6 113.2(5) . 4_576
Co5 N28 Co6 108.0(3) . 4_576
N27 N26 N25 179.3(6) . .
N33 N32 N31 175.5(10) . .
N32 N31 Co7 133.2(6) . .
N32 N31 Co8 112.0(5) . 4_576
Co7 N31 Co8 109.2(3) . 4_576
N2 C1 C2 106.1(6) . .
N2 C1 C6 131.4(6) . .
C2 C1 C6 122.5(7) . .
C3 C2 C1 119.4(6) . .
C3 C2 N1 131.6(6) . .
C1 C2 N1 108.9(6) . .
C4 C3 C2 118.0(7) . .
C4 C3 H3B 121.0 . .
C2 C3 H3B 121.0 . .
C3 C4 C5 121.2(7) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
C6 C5 C4 122.7(6) . .
C6 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
C5 C6 C1 116.3(7) . .
C5 C6 H6B 121.9 . .
C1 C6 H6B 121.9 . .
N1 C7 N2 113.3(6) . .
N1 C7 C8 128.0(5) . .
N2 C7 C8 118.6(5) . .
O1 C8 C7 112.7(5) . .
O1 C8 C9 106.6(5) . .
C7 C8 C9 109.7(5) . .
O1 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
O2 C9 C10 106.5(5) . .
O2 C9 C8 107.9(5) . .
C10 C9 C8 115.1(5) . .
O2 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
N4 C10 N3 112.2(6) . .
N4 C10 C9 120.6(5) . .
N3 C10 C9 127.2(6) . .
C16 C11 C15 121.0(6) . .
C16 C11 N4 131.0(6) . .
C15 C11 N4 108.0(6) . .
C13 C12 C15 117.2(7) . .
C13 C12 H12A 121.4 . .
C15 C12 H12A 121.4 . .
C12 C13 C14 122.2(7) . .
C12 C13 H13A 118.9 . .
C14 C13 H13A 118.9 . .
C16 C14 C13 121.8(8) . .
C16 C14 H14A 119.1 . .
C13 C14 H14A 119.1 . .
N3 C15 C11 106.0(5) . .
N3 C15 C12 133.5(7) . .
C11 C15 C12 120.5(7) . .
C14 C16 C11 117.2(8) . .
C14 C16 H16A 121.4 . .
C11 C16 H16A 121.4 . .
C22 C17 N6 131.6(8) . .
C22 C17 C18 122.9(8) . .
N6 C17 C18 105.5(6) . .
C19 C18 C17 119.2(6) . .
C19 C18 N5 131.9(6) . .
C17 C18 N5 108.8(6) . .
C18 C19 C20 118.2(7) . .
C18 C19 H19A 120.9 . .
C20 C19 H19A 120.9 . .
C21 C20 C19 122.5(8) . .
C21 C20 H20B 118.8 . .
C19 C20 H20B 118.8 . .
C20 C21 C22 121.4(8) . .
C20 C21 H21A 119.3 . .
C22 C21 H21A 119.3 . .
C17 C22 C21 115.9(8) . .
C17 C22 H22B 122.0 . .
C21 C22 H22B 122.0 . .
N5 C23 N6 112.3(6) . .
N5 C23 C24 128.5(5) . .
N6 C23 C24 119.0(6) . .
O3 C24 C25 106.3(5) . .
O3 C24 C23 111.3(6) . .
C25 C24 C23 110.8(6) . .
O3 C24 H24B 109.5 . .
C25 C24 H24B 109.5 . .
C23 C24 H24B 109.5 . .
O4 C25 C26 105.5(5) . .
O4 C25 C24 108.1(6) . .
C26 C25 C24 114.0(6) . .
O4 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
C24 C25 H25B 109.7 . .
N7 C26 N8 112.1(6) . .
N7 C26 C25 121.0(5) . .
N8 C26 C25 126.9(6) . .
N8 C27 C28 133.5(7) . .
N8 C27 C32 105.2(5) . .
C28 C27 C32 121.3(6) . .
C29 C28 C27 116.7(7) . .
C29 C28 H28B 121.6 . .
C27 C28 H28B 121.6 . .
C30 C29 C28 122.9(6) . .
C30 C29 H29A 118.5 . .
C28 C29 H29A 118.5 . .
C29 C30 C31 122.0(7) . .
C29 C30 H30A 119.0 . .
C31 C30 H30A 119.0 . .
C30 C31 C32 115.6(7) . .
C30 C31 H31B 122.2 . .
C32 C31 H31B 122.2 . .
N7 C32 C31 129.0(6) . .
N7 C32 C27 109.6(6) . .
C31 C32 C27 121.4(6) . .
C34 C33 N10 109.0(6) . .
C34 C33 C38 120.8(6) . .
N10 C33 C38 130.2(7) . .
C33 C34 C35 122.2(7) . .
C33 C34 N9 108.2(6) . .
C35 C34 N9 129.5(7) . .
C36 C35 C34 116.7(9) . .
C36 C35 H35A 121.7 . .
C34 C35 H35A 121.7 . .
C37 C36 C35 121.6(8) . .
C37 C36 H36A 119.2 . .
C35 C36 H36A 119.2 . .
C36 C37 C38 123.5(8) . .
C36 C37 H37A 118.2 . .
C38 C37 H37A 118.2 . .
C37 C38 C33 115.1(8) . .
C37 C38 H38A 122.5 . .
C33 C38 H38A 122.5 . .
N10 C39 N9 114.4(6) . .
N10 C39 C40 122.0(6) . .
N9 C39 C40 123.6(6) . .
O5 C40 C39 109.3(5) . .
O5 C40 C41 111.6(5) . .
C39 C40 C41 112.5(5) . .
O5 C40 H40A 107.7 . .
C39 C40 H40A 107.7 . .
C41 C40 H40A 107.7 . .
O6 C41 C42 107.9(5) . .
O6 C41 C40 110.5(5) . .
C42 C41 C40 113.6(5) . .
O6 C41 H41A 108.2 . .
C42 C41 H41A 108.2 . .
C40 C41 H41A 108.2 . .
N11 C42 N12 114.9(6) . .
N11 C42 C41 120.4(6) . .
N12 C42 C41 124.7(5) . .
N12 C43 C44 133.0(7) . .
N12 C43 C48 108.5(6) . .
C44 C43 C48 118.4(6) . .
C43 C44 C45 119.1(8) . .
C43 C44 H44A 120.5 . .
C45 C44 H44A 120.5 . .
C46 C45 C44 121.3(9) . .
C46 C45 H45A 119.3 . .
C44 C45 H45A 119.3 . .
C45 C46 C47 121.5(8) . .
C45 C46 H46A 119.3 . .
C47 C46 H46A 119.3 . .
C46 C47 C48 117.0(8) . .
C46 C47 H47A 121.5 . .
C48 C47 H47A 121.5 . .
C43 C48 N11 109.0(6) . .
C43 C48 C47 122.8(7) . .
N11 C48 C47 128.3(8) . .
N14 C49 C50 108.9(5) . .
N14 C49 C54 132.1(7) . .
C50 C49 C54 119.0(6) . .
C49 C50 C51 122.6(7) . .
C49 C50 N13 107.8(6) . .
C51 C50 N13 129.5(7) . .
C52 C51 C50 115.4(8) . .
C52 C51 H51A 122.3 . .
C50 C51 H51A 122.3 . .
C51 C52 C53 123.2(7) . .
C51 C52 H52A 118.4 . .
C53 C52 H52A 118.4 . .
C54 C53 C52 120.3(7) . .
C54 C53 H53A 119.8 . .
C52 C53 H53A 119.8 . .
C53 C54 C49 119.4(8) . .
C53 C54 H54A 120.3 . .
C49 C54 H54A 120.3 . .
N14 C55 N13 115.2(5) . .
N14 C55 C56 120.5(5) . .
N13 C55 C56 124.2(5) . .
O7 C56 C55 110.5(5) . .
O7 C56 C57 111.2(4) . .
C55 C56 C57 111.4(5) . .
O7 C56 H56A 107.9 . .
C55 C56 H56A 107.9 . .
C57 C56 H56A 107.9 . .
O8 C57 C58 108.3(4) . .
O8 C57 C56 110.8(4) . .
C58 C57 C56 112.8(5) . .
O8 C57 H57A 108.3 . .
C58 C57 H57A 108.3 . .
C56 C57 H57A 108.3 . .
N16 C58 N15 115.4(5) . .
N16 C58 C57 124.1(5) . .
N15 C58 C57 120.5(5) . .
C60 C59 N16 132.2(6) . .
C60 C59 C64 120.0(6) . .
N16 C59 C64 107.8(5) . .
C59 C60 C61 118.6(6) . .
C59 C60 H60A 120.7 . .
C61 C60 H60A 120.7 . .
C60 C61 C62 120.4(6) . .
C60 C61 H61A 119.8 . .
C62 C61 H61A 119.8 . .
C63 C62 C61 121.0(6) . .
C63 C62 H62A 119.5 . .
C61 C62 H62A 119.5 . .
C62 C63 C64 119.6(7) . .
C62 C63 H63A 120.2 . .
C64 C63 H63A 120.2 . .
N15 C64 C63 131.5(6) . .
N15 C64 C59 108.2(5) . .
C63 C64 C59 120.3(6) . .
C66 C65 N18 104.8(7) . .
C66 C65 C70 122.4(10) . .
N18 C65 C70 132.8(9) . .
C65 C66 N17 111.0(8) . .
C65 C66 C67 120.9(8) . .
N17 C66 C67 128.1(8) . .
C68 C67 C66 117.9(10) . .
C68 C67 H67A 121.1 . .
C66 C67 H67A 121.1 . .
C67 C68 C69 118.8(12) . .
C67 C68 H68A 120.6 . .
C69 C68 H68A 120.6 . .
C70 C69 C68 122.9(10) . .
C70 C69 H69A 118.6 . .
C68 C69 H69A 118.6 . .
C69 C70 C65 117.1(9) . .
C69 C70 H70A 121.5 . .
C65 C70 H70A 121.5 . .
N17 C71 N18 112.7(12) . .
N17 C71 C72 121.2(11) . .
N18 C71 C72 125.7(13) . .
O9 C72 C71 112.5(12) . .
O9 C72 C73 106.0(11) . .
C71 C72 C73 102.7(12) . .
O9 C72 H72A 111.7 . .
C71 C72 H72A 111.7 . .
C73 C72 H72A 111.7 . .
O10 C73 C74 109.0(10) . .
O10 C73 C72 102.9(13) . .
C74 C73 C72 112.4(13) . .
O10 C73 H73A 110.8 . .
C74 C73 H73A 110.8 . .
C72 C73 H73A 110.8 . .
N19 C74 N20 112.0(9) . .
N19 C74 C73 121.4(9) . .
N20 C74 C73 126.0(10) . .
C80 C75 N20 106.8(9) . .
C80 C75 C76 122.2(12) . .
N20 C75 C76 131.0(11) . .
C77 C76 C75 118.5(11) . .
C77 C76 H76A 120.7 . .
C75 C76 H76A 120.7 . .
C76 C77 C78 120.9(11) . .
C76 C77 H77A 119.6 . .
C78 C77 H77A 119.6 . .
C79 C78 C77 121.0(11) . .
C79 C78 H78A 119.5 . .
C77 C78 H78A 119.5 . .
C80 C79 C78 116.3(9) . .
C80 C79 H79A 121.8 . .
C78 C79 H79A 121.8 . .
C75 C80 C79 121.0(9) . .
C75 C80 N19 109.8(9) . .
C79 C80 N19 129.2(8) . .
N22 C81 C82 103.9(6) . .
N22 C81 C86 136.1(6) . .
C82 C81 C86 120.0 . .
N21 C82 C81 111.1(6) . .
N21 C82 C83 128.9(6) . .
C81 C82 C83 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83A 120.0 . .
C84 C83 H83A 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84A 120.0 . .
C85 C84 H84A 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85A 120.0 . .
C84 C85 H85A 120.0 . .
C85 C86 C81 120.0 . .
C85 C86 H86A 120.0 . .
C81 C86 H86A 120.0 . .
N21 C87 N22 110.5(15) . .
N21 C87 C88 126.7(16) . .
N22 C87 C88 120.9(17) . .
C89 C88 O11 117.4(16) . .
C89 C88 C87 117.5(15) . .
O11 C88 C87 109.1(14) . .
C89 C88 H88A 103.6 . .
O11 C88 H88A 103.6 . .
C87 C88 H88A 103.6 . .
O12 C89 C88 115.6(17) . .
O12 C89 C90 108.9(13) . .
C88 C89 C90 112.8(14) . .
O12 C89 H89A 106.3 . .
C88 C89 H89A 106.3 . .
C90 C89 H89A 106.3 . .
N24 C90 N23 112.2(11) . .
N24 C90 C89 128.4(13) . .
N23 C90 C89 118.3(10) . .
N24 C91 C92 134.0(7) . .
N24 C91 C96 105.9(7) . .
C92 C91 C96 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C94 C93 C92 120.0 . .
C94 C93 H93A 120.0 . .
C92 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94A 120.0 . .
C93 C94 H94A 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95A 120.0 . .
C96 C95 H95A 120.0 . .
N23 C96 C95 130.4(6) . .
N23 C96 C91 109.4(6) . .
C95 C96 C91 120.0 . .
O16 N34 O15 124.6(9) . .
O16 N34 O14 120.3(9) . .
O15 N34 O14 115.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 N14 1.996(5) .
Co2 O2 2.048(4) .
Co2 O4 2.126(4) .
Co2 N4 2.131(5) .
Co2 O7 2.159(4) .
Co2 O3 2.232(5) .
Co1 N10 2.002(5) .
Co1 O4 2.053(4) .
Co1 O2 2.110(4) .
Co1 N7 2.123(5) .
Co1 O5 2.165(4) .
Co1 O1 2.278(4) .
Co3 O4 2.085(4) .
Co3 O7 2.107(4) .
Co3 N25 2.112(5) .
Co3 N12 2.120(5) .
Co3 N5 2.193(5) .
Co3 O5 2.228(4) .
Co4 O2 2.094(4) .
Co4 O5 2.100(4) .
Co4 N16 2.113(5) .
Co4 N27 2.120(5) 4_576
Co4 N1 2.185(5) .
Co4 O7 2.251(4) .
Co5 N11 1.970(6) .
Co5 O10 1.972(6) .
Co5 N28 2.048(6) .
Co5 N17 2.078(6) .
Co5 O6 2.275(4) .
Co6 O10 1.965(6) .
Co6 N9 1.974(5) .
Co6 N19 2.083(6) .
Co6 N28 2.106(6) 4_576
Co6 O6 2.183(4) .
Co7 O12 1.960(6) .
Co7 N15 1.986(5) .
Co7 N31 2.028(6) .
Co7 N21 2.104(7) .
Co7 O8 2.261(4) .
Co8 N13 1.974(6) .
Co8 O12 1.977(6) .
Co8 N23 2.078(7) .
Co8 N31 2.081(6) 4_576
Co8 O8 2.201(4) .
O1 C8 1.423(8) .
O1 H1B 0.8498 .
O2 C9 1.420(6) .
O3 C24 1.442(9) .
O3 H3C 0.8500 .
O4 C25 1.421(7) .
O5 C40 1.432(7) .
O6 C41 1.420(7) .
O7 C56 1.397(7) .
O8 C57 1.428(7) .
O9 C72 1.463(9) .
O9 H9A 0.8400 .
O10 C73 1.371(15) .
O11 C88 1.399(9) .
O11 H11A 0.8400 .
O12 C89 1.321(19) .
N1 C7 1.324(8) .
N1 C2 1.406(8) .
N2 C7 1.365(8) .
N2 C1 1.385(9) .
N2 H2A 0.8800 .
N3 C10 1.356(8) .
N3 C15 1.403(9) .
N3 H3A 0.8800 .
N25 N26 1.186(7) .
N5 C23 1.311(8) .
N5 C18 1.405(8) .
N6 C23 1.356(9) .
N6 C17 1.390(10) .
N6 H6A 0.8800 .
N7 C26 1.335(9) .
N7 C32 1.389(8) .
N8 C26 1.361(8) .
N8 C27 1.375(9) .
N8 H8A 0.8800 .
N9 C39 1.367(8) .
N9 C34 1.409(9) .
N10 C39 1.322(8) .
N10 C33 1.388(8) .
N11 C42 1.348(8) .
N11 C48 1.395(9) .
N12 C42 1.353(8) .
N12 C43 1.374(8) .
N13 C55 1.360(9) .
N13 C50 1.417(8) .
N14 C55 1.341(8) .
N14 C49 1.379(8) .
N15 C58 1.349(8) .
N15 C64 1.388(8) .
N16 C58 1.340(8) .
N16 C59 1.408(7) .
N17 C71 1.326(18) .
N17 C66 1.389(11) .
N18 C71 1.347(15) .
N18 C65 1.392(13) .
N18 H18A 0.8800 .
N19 C74 1.333(12) .
N19 C80 1.415(11) .
N20 C74 1.364(12) .
N20 C75 1.408(16) .
N20 H20A 0.8800 .
N21 C87 1.314(19) .
N21 C82 1.357(9) .
N22 C81 1.298(15) .
N22 C87 1.35(2) .
N22 H22A 0.8800 .
N23 C90 1.339(13) .
N23 C96 1.369(8) .
N24 C91 1.295(15) .
N24 C90 1.311(13) .
N24 H24A 0.8800 .
N4 C10 1.331(9) .
N4 C11 1.409(8) .
N27 N26 1.166(7) .
N27 Co4 2.120(5) 4_576
N30 N29 1.145(9) .
N29 N28 1.220(9) .
N28 Co6 2.106(6) 4_576
N33 N32 1.169(11) .
N32 N31 1.232(9) .
N31 Co8 2.081(6) 4_576
C1 C2 1.405(9) .
C1 C6 1.418(10) .
C2 C3 1.390(10) .
C3 C4 1.388(9) .
C3 H3B 0.9500 .
C4 C5 1.406(11) .
C4 H4A 0.9500 .
C5 C6 1.344(11) .
C5 H5A 0.9500 .
C6 H6B 0.9500 .
C7 C8 1.517(9) .
C8 C9 1.539(9) .
C8 H8B 1.0000 .
C9 C10 1.505(8) .
C9 H9B 1.0000 .
C11 C16 1.376(10) .
C11 C15 1.407(10) .
C12 C13 1.334(12) .
C12 C15 1.407(9) .
C12 H12A 0.9500 .
C13 C14 1.400(13) .
C13 H13A 0.9500 .
C14 C16 1.366(10) .
C14 H14A 0.9500 .
C16 H16A 0.9500 .
C17 C22 1.387(11) .
C17 C18 1.391(10) .
C18 C19 1.379(9) .
C19 C20 1.384(10) .
C19 H19A 0.9500 .
C20 C21 1.343(13) .
C20 H20B 0.9500 .
C21 C22 1.402(14) .
C21 H21A 0.9500 .
C22 H22B 0.9500 .
C23 C24 1.517(9) .
C24 C25 1.516(10) .
C24 H24B 1.0000 .
C25 C26 1.501(9) .
C25 H25B 1.0000 .
C27 C28 1.381(9) .
C27 C32 1.408(9) .
C28 C29 1.373(11) .
C28 H28B 0.9500 .
C29 C30 1.368(11) .
C29 H29A 0.9500 .
C30 C31 1.398(10) .
C30 H30A 0.9500 .
C31 C32 1.401(10) .
C31 H31B 0.9500 .
C33 C34 1.368(10) .
C33 C38 1.424(10) .
C34 C35 1.398(10) .
C35 C36 1.373(13) .
C35 H35A 0.9500 .
C36 C37 1.357(14) .
C36 H36A 0.9500 .
C37 C38 1.386(12) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.499(8) .
C40 C41 1.545(7) .
C40 H40A 1.0000 .
C41 C42 1.509(8) .
C41 H41A 1.0000 .
C43 C44 1.383(11) .
C43 C48 1.387(11) .
C44 C45 1.416(11) .
C44 H44A 0.9500 .
C45 C46 1.341(14) .
C45 H45A 0.9500 .
C46 C47 1.393(14) .
C46 H46A 0.9500 .
C47 C48 1.401(10) .
C47 H47A 0.9500 .
C49 C50 1.399(10) .
C49 C54 1.411(10) .
C50 C51 1.410(10) .
C51 C52 1.380(12) .
C51 H51A 0.9500 .
C52 C53 1.402(13) .
C52 H52A 0.9500 .
C53 C54 1.357(11) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.513(8) .
C56 C57 1.547(8) .
C56 H56A 1.0000 .
C57 C58 1.508(8) .
C57 H57A 1.0000 .
C59 C60 1.388(9) .
C59 C64 1.409(9) .
C60 C61 1.391(9) .
C60 H60A 0.9500 .
C61 C62 1.409(10) .
C61 H61A 0.9500 .
C62 C63 1.348(10) .
C62 H62A 0.9500 .
C63 C64 1.392(9) .
C63 H63A 0.9500 .
C65 C66 1.371(11) .
C65 C70 1.405(13) .
C66 C67 1.397(14) .
C67 C68 1.371(14) .
C67 H67A 0.9500 .
C68 C69 1.469(18) .
C68 H68A 0.9500 .
C69 C70 1.304(17) .
C69 H69A 0.9500 .
C70 H70A 0.9500 .
C71 C72 1.54(2) .
C72 C73 1.59(2) .
C72 H72A 1.0000 .
C73 C74 1.476(18) .
C73 H73A 1.0000 .
C75 C80 1.350(14) .
C75 C76 1.409(16) .
C76 C77 1.32(2) .
C76 H76A 0.9500 .
C77 C78 1.418(17) .
C77 H77A 0.9500 .
C78 C79 1.407(13) .
C78 H78A 0.9500 .
C79 C80 1.403(14) .
C79 H79A 0.9500 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C83 H83A 0.9500 .
C84 C85 1.3900 .
C84 H84A 0.9500 .
C85 C86 1.3900 .
C85 H85A 0.9500 .
C86 H86A 0.9500 .
C87 C88 1.48(2) .
C88 C89 1.37(2) .
C88 H88A 1.0000 .
C89 C90 1.55(2) .
C89 H89A 1.0000 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C92 H92A 0.9500 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 H94A 0.9500 .
C95 C96 1.3900 .
C95 H95A 0.9500 .
C97 O13 1.473(12) .
N34 O16 1.253(8) .
N34 O15 1.306(8) .
N34 O14 1.344(8) .
O3W O3W' 1.39(3) .
O4W O4W' 1.372(17) .
O5W O5W' 1.38(3) .
