#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315051.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_4315051
loop_
_publ_author_name
'Jianfeng Li'
'Bruce C. Noll'
'Allen G. Oliver'
'Guillermo Ferraudi'
'A. Graham Lappin'
'W. Robert Scheidt'
_publ_section_title
;
 Oxygenation of Cobalt Porphyrinates: Coordination or Oxidation?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2398
_journal_page_last               2406
_journal_paper_doi               10.1021/ic902309f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C72 H75 Co N12 O4,1.175(C6 H6)'
_chemical_formula_sum            'C79.05 H82.05 Co N12 O4'
_chemical_formula_weight         1323.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.239(2)
_cell_angle_beta                 101.426(2)
_cell_angle_gamma                102.8660(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6800(5)
_cell_length_b                   21.1364(7)
_cell_length_c                   26.2946(9)
_cell_measurement_reflns_used    80575
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8361
_cell_measurement_theta_min      0.982949
_cell_volume                     7191.9(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Brucker d8 ApexII CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127111
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2797
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1929
_refine_ls_number_reflns         30648
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0807
_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)+(0.1341P)²+12.2503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2597
_reflns_number_gt                20609
_reflns_number_total             30648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902309f_si_001_3.cif
_cod_data_source_block           jfli38_0m
_cod_database_code               4315051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.01334(3) 0.44635(2) 0.237711(18) 0.02589(13) Uani 1 1 d . . .
C1A1 C 1.0421(3) 0.52508(17) 0.34118(15) 0.0334(8) Uani 1 1 d . . .
C1A2 C 1.1861(3) 0.50277(18) 0.33015(15) 0.0338(8) Uani 1 1 d . . .
C1A3 C 1.2404(3) 0.46816(19) 0.25117(16) 0.0372(9) Uani 1 1 d . . .
C1A4 C 1.1591(3) 0.43621(19) 0.16872(15) 0.0365(8) Uani 1 1 d . . .
C1A5 C 0.9790(3) 0.38974(19) 0.12573(15) 0.0362(8) Uani 1 1 d . . .
C1A6 C 0.8432(3) 0.35722(19) 0.15756(15) 0.0374(9) Uani 1 1 d . . .
C1A7 C 0.7897(3) 0.39932(18) 0.23428(14) 0.0328(8) Uani 1 1 d . . .
C1A8 C 0.8624(3) 0.48335(18) 0.29529(15) 0.0327(8) Uani 1 1 d . . .
C1B1 C 1.1170(3) 0.5496(2) 0.38916(17) 0.0437(10) Uani 1 1 d . . .
H1BA H 1.1066 0.5723 0.4197 0.052 Uiso 1 1 calc R . .
C1B2 C 1.2050(3) 0.5346(2) 0.38304(16) 0.0413(9) Uani 1 1 d . . .
H1BB H 1.2676 0.5434 0.4088 0.050 Uiso 1 1 calc R . .
C1B3 C 1.3173(3) 0.4644(2) 0.22109(18) 0.0500(11) Uani 1 1 d . . .
H1BC H 1.3896 0.4739 0.2344 0.060 Uiso 1 1 calc R . .
C1B4 C 1.2678(3) 0.4450(2) 0.17124(18) 0.0502(11) Uani 1 1 d . . .
H1BD H 1.2985 0.4382 0.1425 0.060 Uiso 1 1 calc R . .
C1B5 C 0.8996(3) 0.3493(2) 0.08398(17) 0.0479(10) Uani 1 1 d . . .
H1BE H 0.9039 0.3400 0.0486 0.057 Uiso 1 1 calc R . .
C1B6 C 0.8180(3) 0.3271(2) 0.10447(17) 0.0497(11) Uani 1 1 d . . .
H1BF H 0.7552 0.2970 0.0868 0.060 Uiso 1 1 calc R . .
C1B7 C 0.7111(3) 0.4134(2) 0.25886(15) 0.0387(9) Uani 1 1 d . . .
H1BG H 0.6413 0.3891 0.2514 0.046 Uiso 1 1 calc R . .
C1B8 C 0.7539(3) 0.4671(2) 0.29431(16) 0.0392(9) Uani 1 1 d . . .
H1BH H 0.7194 0.4900 0.3148 0.047 Uiso 1 1 calc R . .
C1M1 C 1.2614(3) 0.49032(19) 0.30456(16) 0.0377(9) Uani 1 1 d . . .
C1M2 C 1.0814(3) 0.41088(19) 0.12362(15) 0.0366(8) Uani 1 1 d . . .
C1M3 C 0.7732(3) 0.35419(19) 0.18988(16) 0.0379(9) Uani 1 1 d . . .
C1M4 C 0.9383(3) 0.52558(18) 0.33433(15) 0.0338(8) Uani 1 1 d . . .
N11 N 1.0843(2) 0.49525(14) 0.30595(12) 0.0289(6) Uani 1 1 d . . .
N12 N 1.1440(2) 0.45017(14) 0.21795(12) 0.0312(6) Uani 1 1 d . . .
N13 N 0.9415(2) 0.39567(14) 0.17012(12) 0.0305(6) Uani 1 1 d . . .
N14 N 0.8822(2) 0.44273(14) 0.25716(12) 0.0295(6) Uani 1 1 d . . .
N15 N 0.9996(2) 0.52693(14) 0.20894(12) 0.0327(7) Uani 1 1 d . . .
N16 N 1.0031(3) 0.63040(17) 0.19776(15) 0.0489(9) Uani 1 1 d . . .
N17 N 1.0172(2) 0.36506(14) 0.26853(12) 0.0295(6) Uani 1 1 d . . .
N18 N 1.0023(3) 0.26257(15) 0.28253(14) 0.0404(8) Uani 1 1 d . . .
H18A H 1.0001 0.2205 0.2776 0.048 Uiso 1 1 calc R . .
N1 N 1.1551(3) 0.50932(18) 0.06318(15) 0.0504(9) Uani 1 1 d . . .
H1A H 1.1231 0.5154 0.0885 0.060 Uiso 1 1 calc R . .
N2 N 0.5892(3) 0.3701(2) 0.12307(15) 0.0522(10) Uani 1 1 d . A .
H2A H 0.6506 0.3939 0.1229 0.063 Uiso 1 1 calc R . .
N3 N 0.8498(3) 0.4799(2) 0.41829(15) 0.0543(10) Uani 1 1 d . . .
H3A H 0.8796 0.4581 0.3984 0.065 Uiso 1 1 calc R . .
N4 N 1.3913(3) 0.4030(2) 0.32916(14) 0.0498(9) Uani 1 1 d . . .
H4A H 1.3249 0.3884 0.3267 0.060 Uiso 1 1 calc R . .
O1 O 1.2482(4) 0.5641(2) 0.01224(19) 0.0972(16) Uani 1 1 d . . .
O2 O 0.4209(3) 0.3669(2) 0.1000(2) 0.0983(16) Uani 1 1 d . A .
O3 O 0.7508(4) 0.4662(3) 0.47762(19) 0.0997(15) Uani 1 1 d . . .
O4 O 1.5354(3) 0.3726(2) 0.3235(2) 0.1034(17) Uani 1 1 d . . .
C1 C 1.0519(3) 0.58985(18) 0.22220(16) 0.0386(9) Uani 1 1 d . . .
C2 C 0.9139(4) 0.5912(2) 0.1669(2) 0.0589(13) Uani 1 1 d . . .
H2B H 0.8621 0.6058 0.1448 0.071 Uiso 1 1 calc R . .
C3 C 0.9114(4) 0.5280(2) 0.17309(19) 0.0471(10) Uani 1 1 d . . .
C4 C 1.1543(4) 0.6160(2) 0.25843(19) 0.0521(11) Uani 1 1 d . . .
H4B H 1.1736 0.6639 0.2610 0.078 Uiso 1 1 calc R . .
H4C H 1.2056 0.5978 0.2450 0.078 Uiso 1 1 calc R . .
H4D H 1.1512 0.6035 0.2932 0.078 Uiso 1 1 calc R . .
C5 C 1.0181(3) 0.30457(17) 0.24864(16) 0.0338(8) Uani 1 1 d . . .
C6 C 0.9900(3) 0.29673(19) 0.32619(17) 0.0416(9) Uani 1 1 d . . .
H6A H 0.9774 0.2794 0.3570 0.050 Uiso 1 1 calc R . .
C7 C 0.9987(3) 0.35928(19) 0.31801(16) 0.0357(8) Uani 1 1 d . . .
C8 C 1.0349(4) 0.2822(2) 0.19630(17) 0.0453(10) Uani 1 1 d . . .
H8A H 1.0305 0.2350 0.1928 0.068 Uiso 1 1 calc R . .
H8B H 1.1030 0.3058 0.1930 0.068 Uiso 1 1 calc R . .
H8C H 0.9820 0.2910 0.1687 0.068 Uiso 1 1 calc R . .
C17 C 1.3714(3) 0.5132(2) 0.33473(18) 0.0480(11) Uani 1 1 d . . .
C18 C 1.4326(3) 0.4702(3) 0.34629(18) 0.0524(12) Uani 1 1 d . . .
C19 C 1.5339(4) 0.4941(3) 0.3765(2) 0.0693(16) Uani 1 1 d . . .
H19A H 1.5760 0.4647 0.3852 0.083 Uiso 1 1 calc R . .
C20 C 1.5712(4) 0.5597(4) 0.3932(3) 0.086(2) Uani 1 1 d . . .
H20A H 1.6394 0.5757 0.4136 0.103 Uiso 1 1 calc R . .
C21 C 1.5117(4) 0.6034(3) 0.3809(3) 0.0818(19) Uani 1 1 d . . .
H21A H 1.5389 0.6491 0.3921 0.098 Uiso 1 1 calc R . .
C22 C 1.4122(4) 0.5794(3) 0.3520(2) 0.0644(14) Uani 1 1 d . . .
H22A H 1.3706 0.6092 0.3438 0.077 Uiso 1 1 calc R . .
C23 C 1.4415(4) 0.3581(3) 0.3160(2) 0.0553(12) Uani 1 1 d . . .
C24 C 1.3784(4) 0.2893(3) 0.2911(2) 0.0609(13) Uani 1 1 d U . .
C25 C 1.3984(8) 0.2792(5) 0.2382(3) 0.141(4) Uani 1 1 d U . .
H25A H 1.3738 0.3110 0.2173 0.211 Uiso 1 1 calc R . .
H25B H 1.3622 0.2347 0.2212 0.211 Uiso 1 1 calc R . .
H25C H 1.4725 0.2853 0.2410 0.211 Uiso 1 1 calc R . .
C26 C 1.2650(5) 0.2799(3) 0.2869(3) 0.087(2) Uani 1 1 d . . .
H26A H 1.2400 0.3112 0.2657 0.131 Uiso 1 1 calc R . .
H26B H 1.2519 0.2871 0.3220 0.131 Uiso 1 1 calc R . .
H26C H 1.2290 0.2351 0.2704 0.131 Uiso 1 1 calc R . .
C27 C 1.4171(7) 0.2403(4) 0.3232(4) 0.141(4) Uani 1 1 d . . .
H27A H 1.3774 0.1958 0.3076 0.212 Uiso 1 1 calc R . .
H27B H 1.4089 0.2491 0.3591 0.212 Uiso 1 1 calc R . .
H27C H 1.4900 0.2443 0.3235 0.212 Uiso 1 1 calc R . .
C28 C 1.1104(3) 0.3954(2) 0.07262(16) 0.0408(9) Uani 1 1 d . . .
C29 C 1.1025(4) 0.3308(2) 0.05427(17) 0.0473(10) Uani 1 1 d . . .
H29A H 1.0830 0.2978 0.0751 0.057 Uiso 1 1 calc R . .
C30 C 1.1227(4) 0.3130(3) 0.00603(19) 0.0575(12) Uani 1 1 d . . .
H30A H 1.1162 0.2683 -0.0064 0.069 Uiso 1 1 calc R . .
C31 C 1.1519(4) 0.3611(3) -0.02333(19) 0.0580(13) Uani 1 1 d . . .
H31A H 1.1650 0.3493 -0.0566 0.070 Uiso 1 1 calc R . .
C32 C 1.1630(4) 0.4263(2) -0.00554(18) 0.0539(12) Uani 1 1 d . . .
H32A H 1.1838 0.4590 -0.0264 0.065 Uiso 1 1 calc R . .
C33 C 1.1434(3) 0.4438(2) 0.04293(17) 0.0439(10) Uani 1 1 d . . .
C34 C 1.2088(4) 0.5650(2) 0.04940(19) 0.0529(11) Uani 1 1 d . . .
C35 C 1.2174(4) 0.6275(2) 0.0839(2) 0.0550(12) Uani 1 1 d . . .
C36 C 1.2507(8) 0.6235(3) 0.1400(2) 0.109(3) Uani 1 1 d . . .
H36A H 1.3205 0.6168 0.1471 0.164 Uiso 1 1 calc R . .
H36B H 1.2036 0.5866 0.1495 0.164 Uiso 1 1 calc R . .
H36C H 1.2502 0.6643 0.1607 0.164 Uiso 1 1 calc R . .
C37 C 1.1047(5) 0.6391(3) 0.0745(3) 0.0875(19) Uani 1 1 d . . .
H37A H 1.0591 0.6036 0.0863 0.131 Uiso 1 1 calc R . .
H37B H 1.0789 0.6397 0.0371 0.131 Uiso 1 1 calc R . .
H37C H 1.1067 0.6811 0.0943 0.131 Uiso 1 1 calc R . .
C38 C 1.2814(6) 0.6840(3) 0.0649(3) 0.092(2) Uani 1 1 d . . .
H38A H 1.3525 0.6798 0.0700 0.138 Uiso 1 1 calc R . .
H38B H 1.2802 0.7253 0.0847 0.138 Uiso 1 1 calc R . .
H38C H 1.2534 0.6838 0.0276 0.138 Uiso 1 1 calc R . .
C39 C 0.6747(3) 0.3015(2) 0.17495(17) 0.0435(10) Uani 1 1 d . . .
C40 C 0.6720(4) 0.2439(2) 0.19466(19) 0.0520(11) Uani 1 1 d . . .
H40A H 0.7320 0.2384 0.2173 0.062 Uiso 1 1 calc R . .
C41 C 0.5827(4) 0.1927(2) 0.1823(2) 0.0606(13) Uani 1 1 d . . .
H41A H 0.5810 0.1532 0.1971 0.073 Uiso 1 1 calc R . .
C42 C 0.4978(4) 0.2006(2) 0.1483(2) 0.0580(12) Uani 1 1 d . . .
H42A H 0.4376 0.1655 0.1388 0.070 Uiso 1 1 calc R . .
C43 C 0.4973(4) 0.2580(2) 0.12757(19) 0.0539(12) Uani 1 1 d . . .
H43A H 0.4377 0.2627 0.1041 0.065 Uiso 1 1 calc R . .
C44 C 0.5865(3) 0.3096(2) 0.14165(17) 0.0450(10) Uani 1 1 d . . .
C45 C 0.5088(3) 0.3967(3) 0.1053(2) 0.0557(12) Uani 1 1 d . . .
C46 C 0.5362(5) 0.4667(4) 0.1001(2) 0.062(3) Uani 0.732(10) 1 d PG A 1
C47 C 0.5519(9) 0.5043(6) 0.1539(3) 0.142(6) Uani 0.732(10) 1 d PG A 1
H47A H 0.4894 0.4914 0.1672 0.213 Uiso 0.732(10) 1 calc PR A 1
H47B H 0.5667 0.5514 0.1517 0.213 Uiso 0.732(10) 1 calc PR A 1
H47C H 0.6098 0.4945 0.1777 0.213 Uiso 0.732(10) 1 calc PR A 1
C48 C 0.6324(5) 0.4866(7) 0.0797(4) 0.089(4) Uani 0.732(10) 1 d PG A 1
H48A H 0.6902 0.4768 0.1035 0.134 Uiso 0.732(10) 1 calc PR A 1
H48B H 0.6472 0.5337 0.0776 0.134 Uiso 0.732(10) 1 calc PR A 1
H48C H 0.6222 0.4622 0.0448 0.134 Uiso 0.732(10) 1 calc PR A 1
C49 C 0.4472(5) 0.4818(6) 0.0636(3) 0.095(4) Uani 0.732(10) 1 d PG A 1
H49A H 0.3847 0.4688 0.0769 0.143 Uiso 0.732(10) 1 calc PR A 1
H49B H 0.4370 0.4573 0.0287 0.143 Uiso 0.732(10) 1 calc PR A 1
H49C H 0.4621 0.5289 0.0615 0.143 Uiso 0.732(10) 1 calc PR A 1
C46B C 0.5430(14) 0.4673(8) 0.0831(7) 0.052(7) Uani 0.268(10) 1 d PG A 2
C47B C 0.4752(15) 0.5088(10) 0.0996(9) 0.063(6) Uani 0.268(10) 1 d PG A 2
H47D H 0.4896 0.5507 0.0860 0.095 Uiso 0.268(10) 1 calc PR A 2
H47E H 0.4890 0.5168 0.1380 0.095 Uiso 0.268(10) 1 calc PR A 2
H47F H 0.4028 0.4857 0.0857 0.095 Uiso 0.268(10) 1 calc PR A 2
C48B C 0.6543(12) 0.5031(18) 0.1039(11) 0.089(4) Uani 0.268(10) 1 d PGU A 2
H48D H 0.6692 0.5433 0.0879 0.134 Uiso 0.268(10) 1 calc PR A 2
H48E H 0.6984 0.4750 0.0952 0.134 Uiso 0.268(10) 1 calc PR A 2
H48F H 0.6677 0.5145 0.1420 0.134 Uiso 0.268(10) 1 calc PR A 2
C49B C 0.521(2) 0.4540(16) 0.0242(8) 0.151(15) Uani 0.268(10) 1 d PGU A 2
H49D H 0.5398 0.4953 0.0102 0.226 Uiso 0.268(10) 1 calc PR A 2
H49E H 0.4470 0.4340 0.0105 0.226 Uiso 0.268(10) 1 calc PR A 2
H49F H 0.5605 0.4240 0.0134 0.226 Uiso 0.268(10) 1 calc PR A 2
C50 C 0.9094(3) 0.5699(2) 0.37363(17) 0.0455(10) Uani 1 1 d . . .
C51 C 0.8665(3) 0.5465(2) 0.41433(18) 0.0495(11) Uani 1 1 d . . .
C52 C 0.8437(4) 0.5915(3) 0.4501(2) 0.0642(15) Uani 1 1 d . . .
H52A H 0.8149 0.5766 0.4782 0.077 Uiso 1 1 calc R . .
C53 C 0.8623(4) 0.6554(3) 0.4449(2) 0.0745(19) Uani 1 1 d . . .
H53A H 0.8459 0.6848 0.4695 0.089 Uiso 1 1 calc R . .
C54 C 0.9040(4) 0.6795(3) 0.4053(3) 0.0734(18) Uani 1 1 d . . .
H54A H 0.9158 0.7249 0.4023 0.088 Uiso 1 1 calc R . .
C55 C 0.9288(4) 0.6363(2) 0.3694(2) 0.0581(13) Uani 1 1 d . . .
H55A H 0.9589 0.6523 0.3420 0.070 Uiso 1 1 calc R . .
C56 C 0.7952(4) 0.4428(3) 0.44783(18) 0.0610(14) Uani 1 1 d . . .
C57 C 0.7915(4) 0.3702(3) 0.44060(19) 0.0617(13) Uani 1 1 d . . .
C58 C 0.7114(7) 0.3363(4) 0.4681(3) 0.116(3) Uani 1 1 d . . .
H58A H 0.6440 0.3426 0.4519 0.174 Uiso 1 1 calc R . .
H58B H 0.7300 0.3550 0.5052 0.174 Uiso 1 1 calc R . .
H58C H 0.7085 0.2893 0.4649 0.174 Uiso 1 1 calc R . .
C59 C 0.8995(6) 0.3618(4) 0.4653(3) 0.103(3) Uani 1 1 d . . .
H59A H 0.9191 0.3810 0.5023 0.154 Uiso 1 1 calc R . .
H59B H 0.9497 0.3840 0.4468 0.154 Uiso 1 1 calc R . .
H59C H 0.8981 0.3150 0.4625 0.154 Uiso 1 1 calc R . .
C60 C 0.7640(5) 0.3405(3) 0.3828(2) 0.0663(14) Uani 1 1 d . . .
H60A H 0.6959 0.3455 0.3663 0.099 Uiso 1 1 calc R . .
H60B H 0.7632 0.2938 0.3801 0.099 Uiso 1 1 calc R . .
H60C H 0.8153 0.3631 0.3650 0.099 Uiso 1 1 calc R . .
Co2 Co 0.01327(4) 0.94803(2) 0.235314(19) 0.02820(13) Uani 1 1 d . E .
C2A1 C -0.0200(4) 0.9356(2) 0.34321(17) 0.0451(10) Uani 1 1 d . D .
C2A2 C 0.1442(4) 0.9647(2) 0.34411(16) 0.0440(10) Uani 1 1 d . E .
C2A3 C 0.2390(3) 1.0050(2) 0.27946(17) 0.0414(9) Uani 1 1 d . E .
C2A4 C 0.1893(3) 1.02773(18) 0.20011(15) 0.0340(8) Uani 1 1 d . E .
C2A5 C 0.0336(3) 0.98596(17) 0.13107(15) 0.0323(8) Uani 1 1 d . E .
C2A6 C -0.1047(3) 0.90738(18) 0.12473(15) 0.0345(8) Uani 1 1 d . E .
C2A7 C -0.2034(3) 0.87363(18) 0.18896(16) 0.0366(9) Uani 1 1 d . E .
C2A8 C -0.1766(3) 0.90008(19) 0.27412(17) 0.0403(9) Uani 1 1 d . D .
C2B1 C 0.0361(4) 0.9416(2) 0.39658(19) 0.0549(12) Uani 1 1 d . . .
H2BA H 0.0070 0.9346 0.4261 0.066 Uiso 1 1 calc R . .
C2B2 C 0.1367(4) 0.9588(2) 0.39708(19) 0.0554(12) Uani 1 1 d . . .
H2BB H 0.1921 0.9657 0.4268 0.066 Uiso 1 1 calc R . .
C2B3 C 0.3281(3) 1.0422(2) 0.26523(18) 0.0451(10) Uani 1 1 d . . .
H2BC H 0.3965 1.0533 0.2858 0.054 Uiso 1 1 calc R . .
C2B4 C 0.2973(3) 1.0586(2) 0.21751(17) 0.0424(9) Uani 1 1 d . . .
H2BD H 0.3389 1.0854 0.1989 0.051 Uiso 1 1 calc R . .
C2B5 C -0.0188(3) 0.9713(2) 0.07673(16) 0.0423(9) Uani 1 1 d . . .
H2BE H 0.0007 0.9932 0.0489 0.051 Uiso 1 1 calc R . .
C2B6 C -0.1006(3) 0.9208(2) 0.07278(16) 0.0435(10) Uani 1 1 d . . .
H2BF H -0.1471 0.8982 0.0413 0.052 Uiso 1 1 calc R . .
C2B7 C -0.2996(3) 0.8514(2) 0.20318(19) 0.0472(10) Uani 1 1 d . . .
H2BG H -0.3627 0.8281 0.1802 0.057 Uiso 1 1 calc R . .
C2B8 C -0.2843(3) 0.8693(2) 0.2547(2) 0.0522(11) Uani 1 1 d . . .
H2BH H -0.3352 0.8630 0.2748 0.063 Uiso 1 1 calc R . .
C2M1 C 0.2360(3) 0.9886(2) 0.32889(17) 0.0442(10) Uani 1 1 d . . .
C2M2 C 0.1303(3) 1.02785(16) 0.15007(14) 0.0293(7) Uani 1 1 d . . .
C2M3 C -0.1900(3) 0.86920(18) 0.13802(17) 0.0376(9) Uani 1 1 d . . .
C2M4 C -0.1265(3) 0.9146(2) 0.32681(17) 0.0424(10) Uani 1 1 d . D .
N6 N -0.1499(5) 1.0090(3) 0.40817(19) 0.0800(15) Uani 1 1 d . . .
H6 H -0.1279 1.0193 0.3800 0.096 Uiso 1 1 calc R B 1
N7 N -0.3708(3) 0.90946(19) 0.08657(16) 0.0541(10) Uani 1 1 d . C .
H7B H -0.3189 0.9424 0.0861 0.065 Uiso 1 1 calc R . .
N8 N 0.2081(3) 0.98765(16) 0.06108(13) 0.0398(8) Uani 1 1 d . . .
H8D H 0.1959 0.9628 0.0853 0.048 Uiso 1 1 calc R . .
N21 N 0.0473(3) 0.94901(16) 0.31129(13) 0.0386(7) Uani 1 1 d . . .
N22 N 0.1548(2) 0.99471(16) 0.23819(13) 0.0366(7) Uani 1 1 d . . .
N23 N -0.0204(2) 0.94639(14) 0.15966(12) 0.0286(6) Uani 1 1 d . . .
N24 N -0.1293(2) 0.90395(14) 0.23262(13) 0.0331(7) Uani 1 1 d . . .
N25 N 0.0517(3) 0.86522(15) 0.22220(14) 0.0373(7) Uani 1 1 d . . .
N26 N 0.0522(3) 0.76089(17) 0.20638(16) 0.0508(9) Uani 1 1 d . . .
H26D H 0.0377 0.7183 0.2067 0.061 Uiso 1 1 calc R E .
N27 N -0.0242(3) 1.03185(15) 0.24070(13) 0.0378(7) Uani 1 1 d . . .
N28 N -0.0273(3) 1.13627(17) 0.25141(16) 0.0556(10) Uani 1 1 d . . .
O5 O 0.2461(2) 0.98487(16) -0.01850(12) 0.0515(8) Uani 1 1 d . . .
O6 O -0.5271(3) 0.8797(2) 0.1031(2) 0.0912(14) Uani 1 1 d . C .
C9 C 0.0168(3) 0.80431(18) 0.23231(17) 0.0378(9) Uani 1 1 d . E .
C10 C 0.1155(6) 0.7954(3) 0.1790(3) 0.098(3) Uani 1 1 d . E .
H10A H 0.1533 0.7778 0.1571 0.117 Uiso 1 1 calc R . .
C11 C 0.1147(6) 0.8586(3) 0.1886(3) 0.087(2) Uani 1 1 d . E .
C12 C -0.0518(5) 0.7834(2) 0.2672(3) 0.0776(19) Uani 1 1 d . . .
H12A H -0.0641 0.7359 0.2668 0.116 Uiso 1 1 calc R E .
H12B H -0.1174 0.7948 0.2552 0.116 Uiso 1 1 calc R . .
H12C H -0.0197 0.8056 0.3030 0.116 Uiso 1 1 calc R . .
C13 C 0.0213(4) 1.09177(19) 0.26721(16) 0.0426(10) Uani 1 1 d . E .
C14 C -0.1076(5) 1.1046(2) 0.2124(2) 0.0739(17) Uani 1 1 d . E .
H14A H -0.1563 1.1242 0.1931 0.089 Uiso 1 1 calc R . .
C15 C -0.1080(4) 1.0410(2) 0.2052(2) 0.0577(13) Uani 1 1 d . E .
C16 C 0.1193(5) 1.1112(2) 0.3085(2) 0.0690(16) Uani 1 1 d . . .
H16B H 0.1342 1.1582 0.3213 0.104 Uiso 1 1 calc R E .
H16C H 0.1758 1.1023 0.2935 0.104 Uiso 1 1 calc R . .
H16D H 0.1121 1.0861 0.3376 0.104 Uiso 1 1 calc R . .
C61 C 0.1766(3) 1.07428(17) 0.11681(14) 0.0317(8) Uani 1 1 d . . .
C62 C 0.2173(3) 1.05462(18) 0.07499(15) 0.0339(8) Uani 1 1 d . . .
C63 C 0.2641(3) 1.1025(2) 0.04778(15) 0.0395(9) Uani 1 1 d . . .
H63A H 0.2961 1.0903 0.0208 0.047 Uiso 1 1 calc R . .
C64 C 0.2636(3) 1.1669(2) 0.06015(16) 0.0411(10) Uani 1 1 d . . .
H64A H 0.2928 1.1986 0.0404 0.049 Uiso 1 1 calc R . .
C65 C 0.2219(3) 1.18663(19) 0.10035(17) 0.0421(10) Uani 1 1 d . . .
H65A H 0.2217 1.2313 0.1085 0.050 Uiso 1 1 calc R . .
C66 C 0.1800(3) 1.14003(18) 0.12882(16) 0.0369(8) Uani 1 1 d . . .
H66A H 0.1529 1.1535 0.1574 0.044 Uiso 1 1 calc R . .
C67 C 0.2155(3) 0.9558(2) 0.01536(17) 0.0424(9) Uani 1 1 d . . .
C68 C 0.1788(4) 0.8807(2) 0.0066(2) 0.0546(12) Uani 1 1 d . . .
C69 C 0.0788(5) 0.8643(3) -0.0359(3) 0.087(2) Uani 1 1 d . . .
H69A H 0.0272 0.8827 -0.0229 0.131 Uiso 1 1 calc R . .
H69B H 0.0532 0.8166 -0.0446 0.131 Uiso 1 1 calc R . .
H69C H 0.0922 0.8832 -0.0672 0.131 Uiso 1 1 calc R . .
C70 C 0.2609(5) 0.8527(3) -0.0119(3) 0.0729(16) Uani 1 1 d . . .
H70A H 0.3236 0.8634 0.0160 0.109 Uiso 1 1 calc R . .
H70B H 0.2760 0.8716 -0.0430 0.109 Uiso 1 1 calc R . .
H70C H 0.2360 0.8049 -0.0207 0.109 Uiso 1 1 calc R . .
C71 C 0.1589(5) 0.8512(2) 0.0557(2) 0.0709(16) Uani 1 1 d . . .
H71A H 0.2231 0.8617 0.0826 0.106 Uiso 1 1 calc R . .
H71B H 0.1332 0.8035 0.0469 0.106 Uiso 1 1 calc R . .
H71C H 0.1075 0.8696 0.0690 0.106 Uiso 1 1 calc R . .
C72 C -0.2742(3) 0.8262(2) 0.09540(16) 0.0395(9) Uani 1 1 d . . .
C73 C -0.2661(3) 0.7638(2) 0.07842(18) 0.0452(10) Uani 1 1 d . . .
H73A H -0.2055 0.7505 0.0924 0.054 Uiso 1 1 calc R . .
C74 C -0.3446(4) 0.7205(2) 0.04157(19) 0.0520(11) Uani 1 1 d . . .
H74A H -0.3376 0.6780 0.0305 0.062 Uiso 1 1 calc R . .
C75 C -0.4321(4) 0.7389(2) 0.0213(2) 0.0549(12) Uani 1 1 d . . .
H75A H -0.4871 0.7085 -0.0029 0.066 Uiso 1 1 calc R . .
C76 C -0.4411(3) 0.8009(3) 0.03550(19) 0.0547(12) Uani 1 1 d . . .
H76A H -0.5014 0.8138 0.0203 0.066 Uiso 1 1 calc R . .
C77 C -0.3621(3) 0.8455(2) 0.07239(18) 0.0470(10) Uani 1 1 d . . .
C78 C -0.4545(4) 0.9234(3) 0.1009(2) 0.0593(13) Uani 1 1 d . . .
C79A C -0.4442(16) 0.9944(12) 0.1266(6) 0.046(4) Uani 0.438(12) 1 d P C 1
C81A C -0.4133(13) 0.9968(7) 0.1875(5) 0.078(5) Uani 0.438(12) 1 d P C 1
H81A H -0.4062 1.0413 0.2046 0.118 Uiso 0.438(12) 1 calc PR C 1
H81B H -0.3477 0.9846 0.1970 0.118 Uiso 0.438(12) 1 calc PR C 1
H81C H -0.4668 0.9660 0.1990 0.118 Uiso 0.438(12) 1 calc PR C 1
C80A C -0.551(2) 1.0042(18) 0.1152(11) 0.089(8) Uani 0.438(12) 1 d P C 1
H80A H -0.5742 1.0042 0.0775 0.134 Uiso 0.438(12) 1 calc PR C 1
H80B H -0.5514 1.0462 0.1343 0.134 Uiso 0.438(12) 1 calc PR C 1
H80C H -0.5973 0.9685 0.1265 0.134 Uiso 0.438(12) 1 calc PR C 1
C82A C -0.367(2) 1.0421(15) 0.1088(9) 0.078(7) Uani 0.438(12) 1 d PU C 1
H82A H -0.3875 1.0403 0.0707 0.117 Uiso 0.438(12) 1 calc PR C 1
H82B H -0.3000 1.0315 0.1179 0.117 Uiso 0.438(12) 1 calc PR C 1
H82C H -0.3619 1.0863 0.1258 0.117 Uiso 0.438(12) 1 calc PR C 1
C79B C -0.4563(13) 0.9957(10) 0.1037(6) 0.061(4) Uani 0.562(12) 1 d P C 2
C81B C -0.3462(11) 1.0400(7) 0.1314(7) 0.065(5) Uani 0.562(12) 1 d P C 2
H81D H -0.2974 1.0348 0.1096 0.098 Uiso 0.562(12) 1 calc PR C 2
H81E H -0.3237 1.0266 0.1657 0.098 Uiso 0.562(12) 1 calc PR C 2
H81F H -0.3492 1.0860 0.1362 0.098 Uiso 0.562(12) 1 calc PR C 2
C80B C -0.5266(13) 1.0041(12) 0.1427(9) 0.092(7) Uani 0.562(12) 1 d P C 2
H80D H -0.5968 0.9779 0.1274 0.139 Uiso 0.562(12) 1 calc PR C 2
H80E H -0.5271 1.0504 0.1493 0.139 Uiso 0.562(12) 1 calc PR C 2
H80F H -0.5000 0.9894 0.1757 0.139 Uiso 0.562(12) 1 calc PR C 2
C82B C -0.4903(7) 1.0174(6) 0.0533(5) 0.079(4) Uani 0.562(12) 1 d P C 2
H82D H -0.5598 0.9913 0.0364 0.119 Uiso 0.562(12) 1 calc PR C 2
H82E H -0.4429 1.0117 0.0307 0.119 Uiso 0.562(12) 1 calc PR C 2
H82F H -0.4908 1.0638 0.0591 0.119 Uiso 0.562(12) 1 calc PR C 2
C80 C -0.1871(4) 0.8965(2) 0.36719(19) 0.0528(11) Uani 1 1 d . . .
C81 C -0.2270(4) 0.8306(3) 0.3693(2) 0.0631(14) Uani 1 1 d . D .
H81G H -0.2154 0.7984 0.3451 0.076 Uiso 1 1 calc R . .
C82 C -0.2829(5) 0.8107(3) 0.4057(3) 0.0814(18) Uani 1 1 d . . .
H82G H -0.3095 0.7653 0.4063 0.098 Uiso 1 1 calc R D .
C83 C -0.3000(5) 0.8561(4) 0.4406(3) 0.088(2) Uani 1 1 d . D .
H83A H -0.3412 0.8420 0.4645 0.106 Uiso 1 1 calc R . .
C84 C -0.2588(5) 0.9217(4) 0.4421(3) 0.0822(18) Uani 1 1 d . . .
H84A H -0.2707 0.9529 0.4670 0.099 Uiso 1 1 calc R D .
C85 C -0.1985(5) 0.9424(3) 0.4059(2) 0.0674(14) Uani 1 1 d . D .
C87 C -0.0603(8) 1.1245(4) 0.4432(3) 0.109(3) Uani 1 1 d . . .
O7 O -0.1810(7) 1.0606(4) 0.4813(3) 0.104(3) Uani 0.671(6) 1 d P D 1
C86 C -0.1312(11) 1.0609(7) 0.4477(5) 0.088(4) Uani 0.671(6) 1 d P D 1
C88 C -0.1269(16) 1.1752(9) 0.4376(7) 0.166(6) Uani 0.671(6) 1 d PU D 1
H88A H -0.1482 1.1795 0.4004 0.249 Uiso 0.671(6) 1 calc PR D 1
H88B H -0.0865 1.2178 0.4570 0.249 Uiso 0.671(6) 1 calc PR D 1
H88C H -0.1880 1.1604 0.4516 0.249 Uiso 0.671(6) 1 calc PR D 1
C89 C -0.0072(13) 1.1275(7) 0.3983(6) 0.119(5) Uani 0.671(6) 1 d P D 1
H89A H -0.0141 1.0830 0.3815 0.179 Uiso 0.671(6) 1 calc PR D 1
H89B H 0.0659 1.1494 0.4114 0.179 Uiso 0.671(6) 1 calc PR D 1
H89C H -0.0388 1.1522 0.3727 0.179 Uiso 0.671(6) 1 calc PR D 1
C90 C 0.0185(10) 1.1524(5) 0.4933(4) 0.095(3) Uani 0.671(6) 1 d P D 1
H90A H 0.0847 1.1439 0.4901 0.143 Uiso 0.671(6) 1 calc PR D 1
H90B H -0.0039 1.1318 0.5223 0.143 Uiso 0.671(6) 1 calc PR D 1
H90C H 0.0260 1.1998 0.5002 0.143 Uiso 0.671(6) 1 calc PR D 1
O7C O -0.0617(16) 1.0251(7) 0.4868(4) 0.116(7) Uani 0.329(6) 1 d P D 2
C86C C -0.080(3) 1.0463(16) 0.4509(12) 0.088(4) Uani 0.329(6) 1 d P D 2
C88C C -0.087(3) 1.1646(18) 0.4927(14) 0.166(6) Uani 0.329(6) 1 d P D 2
H88D H -0.0823 1.2103 0.4870 0.249 Uiso 0.329(6) 1 calc PR D 2
H88E H -0.0384 1.1632 0.5251 0.249 Uiso 0.329(6) 1 calc PR D 2
H88F H -0.1574 1.1443 0.4956 0.249 Uiso 0.329(6) 1 calc PR D 2
C89C C -0.084(3) 1.1298(15) 0.3822(12) 0.119(5) Uani 0.329(6) 1 d PU D 2
H89D H -0.0526 1.1000 0.3640 0.179 Uiso 0.329(6) 1 calc PR D 2
H89E H -0.0557 1.1749 0.3769 0.179 Uiso 0.329(6) 1 calc PR D 2
H89F H -0.1587 1.1178 0.3682 0.179 Uiso 0.329(6) 1 calc PR D 2
C90C C 0.054(2) 1.1172(10) 0.4630(8) 0.095(3) Uani 0.329(6) 1 d P D 2
H90D H 0.0714 1.0893 0.4360 0.143 Uiso 0.329(6) 1 calc PR D 2
H90E H 0.0588 1.0973 0.4953 0.143 Uiso 0.329(6) 1 calc PR D 2
H90F H 0.1022 1.1606 0.4698 0.143 Uiso 0.329(6) 1 calc PR D 2
C94A C 0.3774(5) 0.9673(3) 0.3978(3) 0.052(2) Uani 0.559(4) 1 d PG E 1
C95A C 0.4660(6) 0.9899(4) 0.4374(3) 0.082(4) Uani 0.559(4) 1 d PG E 1
H95A H 0.4995 0.9596 0.4534 0.099 Uiso 0.559(4) 1 calc PR E 1
C96A C 0.5056(8) 1.0568(4) 0.4535(4) 0.104(6) Uani 0.559(4) 1 d PGU E 1
H96A H 0.5661 1.0723 0.4805 0.125 Uiso 0.559(4) 1 calc PR E 1
C97A C 0.4565(11) 1.1012(3) 0.4300(5) 0.117(8) Uani 0.559(4) 1 d PG E 1
H97A H 0.4836 1.1469 0.4410 0.140 Uiso 0.559(4) 1 calc PR E 1
C98A C 0.3679(10) 1.0786(4) 0.3904(5) 0.068(4) Uani 0.559(4) 1 d PG E 1
H98A H 0.3344 1.1090 0.3744 0.082 Uiso 0.559(4) 1 calc PR E 1
C99A C 0.3284(7) 1.0117(4) 0.3743(4) 0.050(4) Uani 0.559(4) 1 d PG E 1
N5A N 0.3314(6) 0.8998(3) 0.3825(3) 0.056(2) Uani 0.559(4) 1 d P E 1
H5AA H 0.2958 0.8887 0.3499 0.067 Uiso 0.559(4) 1 calc PR E 1
C93A C 0.3344(9) 0.8480(4) 0.4119(5) 0.092(5) Uani 0.559(4) 1 d P E 1
O8A O 0.4170(7) 0.8453(4) 0.4400(3) 0.091(3) Uani 0.559(4) 1 d P E 1
C92A C 0.2616(9) 0.7843(4) 0.3902(4) 0.074(3) Uani 0.559(4) 1 d PU E 1
C89A C 0.1940(8) 0.7812(4) 0.3357(4) 0.066(3) Uani 0.559(4) 1 d P E 1
H89G H 0.1659 0.8200 0.3345 0.098 Uiso 0.559(4) 1 calc PR E 1
H89H H 0.1374 0.7416 0.3283 0.098 Uiso 0.559(4) 1 calc PR E 1
H89I H 0.2354 0.7800 0.3093 0.098 Uiso 0.559(4) 1 calc PR E 1
C90A C 0.3129(10) 0.7246(5) 0.3969(5) 0.081(3) Uani 0.559(4) 1 d P E 1
H90O H 0.3548 0.7302 0.4326 0.122 Uiso 0.559(4) 1 calc PR E 1
H90G H 0.3567 0.7229 0.3717 0.122 Uiso 0.559(4) 1 calc PR E 1
H90H H 0.2590 0.6837 0.3905 0.122 Uiso 0.559(4) 1 calc PR E 1
C91A C 0.2015(9) 0.7721(11) 0.4215(6) 0.149(9) Uani 0.559(4) 1 d P E 1
H91A H 0.1633 0.8060 0.4231 0.224 Uiso 0.559(4) 1 calc PR E 1
H91B H 0.2422 0.7716 0.4566 0.224 Uiso 0.559(4) 1 calc PR E 1
H91C H 0.1531 0.7292 0.4090 0.224 Uiso 0.559(4) 1 calc PR E 1
C94B C 0.4150(7) 0.9707(5) 0.3672(3) 0.062(3) Uani 0.441(4) 1 d PG E 2
C95B C 0.5096(6) 0.9912(5) 0.4028(4) 0.079(4) Uani 0.441(4) 1 d PG E 2
H95B H 0.5594 0.9663 0.4029 0.095 Uiso 0.441(4) 1 calc PR E 2
C96B C 0.5311(7) 1.0482(6) 0.4382(4) 0.070(4) Uani 0.441(4) 1 d PGU E 2
H96B H 0.5958 1.0622 0.4625 0.084 Uiso 0.441(4) 1 calc PR E 2
C97B C 0.4582(10) 1.0846(6) 0.4380(6) 0.076(5) Uani 0.441(4) 1 d PG E 2
H97B H 0.4729 1.1236 0.4622 0.091 Uiso 0.441(4) 1 calc PR E 2
C98B C 0.3636(9) 1.0641(7) 0.4024(7) 0.074(6) Uani 0.441(4) 1 d PG E 2
H98B H 0.3138 1.0891 0.4023 0.089 Uiso 0.441(4) 1 calc PR E 2
C99B C 0.3421(7) 1.0071(7) 0.3670(5) 0.050(5) Uani 0.441(4) 1 d PG E 2
N5B N 0.3881(7) 0.9121(5) 0.3309(4) 0.068(3) Uani 0.441(4) 1 d P E 2
H5BA H 0.3224 0.8915 0.3235 0.081 Uiso 0.441(4) 1 calc PR E 2
C93B C 0.4520(7) 0.8806(5) 0.3041(5) 0.061(3) Uani 0.441(4) 1 d PU E 2
O8B O 0.5390(10) 0.8961(8) 0.3220(5) 0.138(6) Uani 0.441(4) 1 d P E 2
C92B C 0.4029(11) 0.8209(7) 0.2718(6) 0.078(4) Uani 0.441(4) 1 d P E 2
C89B C 0.2846(9) 0.7952(6) 0.2692(6) 0.069(3) Uani 0.441(4) 1 d P E 2
H89J H 0.2747 0.7839 0.3034 0.104 Uiso 0.441(4) 1 calc PR E 2
H89K H 0.2560 0.7563 0.2426 0.104 Uiso 0.441(4) 1 calc PR E 2
H89L H 0.2494 0.8296 0.2598 0.104 Uiso 0.441(4) 1 calc PR E 2
C90B C 0.4589(11) 0.7710(7) 0.2802(8) 0.097(6) Uani 0.441(4) 1 d P E 2
H90I H 0.4538 0.7561 0.3140 0.145 Uiso 0.441(4) 1 calc PR E 2
H90J H 0.5314 0.7892 0.2802 0.145 Uiso 0.441(4) 1 calc PR E 2
H90K H 0.4296 0.7339 0.2521 0.145 Uiso 0.441(4) 1 calc PR E 2
C91B C 0.4146(6) 0.8364(7) 0.2171(4) 0.057(3) Uani 0.441(4) 1 d PU E 2
H91D H 0.4878 0.8517 0.2173 0.086 Uiso 0.441(4) 1 calc PR E 2
H91E H 0.3794 0.8708 0.2076 0.086 Uiso 0.441(4) 1 calc PR E 2
H91F H 0.3840 0.7968 0.1914 0.086 Uiso 0.441(4) 1 calc PR E 2
C1S C 0.3559(9) 0.4052(5) 0.4552(3) 0.116(3) Uani 1 1 d . . .
H1SA H 0.3735 0.4515 0.4566 0.139 Uiso 1 1 calc R . .
C2S C 0.4285(10) 0.3726(8) 0.4744(4) 0.151(4) Uani 1 1 d . . .
H2SA H 0.4982 0.3959 0.4881 0.182 Uiso 1 1 calc R . .
C3S C 0.2978(8) 0.2711(6) 0.4525(4) 0.121(3) Uani 1 1 d . . .
H3SA H 0.2772 0.2251 0.4524 0.146 Uiso 1 1 calc R . .
C4S C 0.3988(11) 0.3049(7) 0.4736(4) 0.140(4) Uani 1 1 d . . .
H4SA H 0.4480 0.2819 0.4876 0.167 Uiso 1 1 calc R . .
C5S C 0.2300(8) 0.3030(6) 0.4325(4) 0.125(3) Uani 1 1 d . . .
H5SA H 0.1614 0.2790 0.4170 0.150 Uiso 1 1 calc R . .
C6S C 0.2548(9) 0.3684(6) 0.4333(3) 0.119(3) Uani 1 1 d . . .
H6SA H 0.2036 0.3898 0.4190 0.143 Uiso 1 1 calc R . .
C7S C 0.6177(7) 0.6810(4) 0.1809(3) 0.097(3) Uani 0.70 1 d PG . .
H7S H 0.5996 0.6995 0.1498 0.116 Uiso 0.70 1 calc PR . .
C8S C 0.5486(6) 0.6681(5) 0.2131(4) 0.150(6) Uani 0.70 1 d PG . .
H8SA H 0.4833 0.6778 0.2041 0.180 Uiso 0.70 1 calc PR . .
C9S C 0.5750(7) 0.6410(5) 0.2586(4) 0.198(9) Uani 0.70 1 d PG . .
H9SA H 0.5278 0.6322 0.2806 0.237 Uiso 0.70 1 calc PR . .
C10S C 0.6706(7) 0.6269(4) 0.2718(3) 0.101(3) Uani 0.70 1 d PG . .
H10B H 0.6887 0.6084 0.3028 0.122 Uiso 0.70 1 calc PR . .
C11S C 0.7397(5) 0.6398(4) 0.2395(3) 0.109(4) Uani 0.70 1 d PG . .
H11B H 0.8050 0.6301 0.2485 0.131 Uiso 0.70 1 calc PR . .
C12S C 0.7132(6) 0.6668(4) 0.1941(3) 0.110(4) Uani 0.70 1 d PG . .
H12D H 0.7604 0.6757 0.1720 0.132 Uiso 0.70 1 calc PR . .
C13S C 0.7442(7) 0.0709(5) 0.2932(4) 0.164(8) Uani 0.65 1 d PG . .
H13A H 0.7902 0.0508 0.2789 0.197 Uiso 0.65 1 calc PR . .
C14S C 0.6746(7) 0.0349(4) 0.3181(4) 0.092(3) Uani 0.65 1 d PG . .
H14B H 0.6730 -0.0098 0.3209 0.111 Uiso 0.65 1 calc PR . .
C15S C 0.6072(6) 0.0644(5) 0.3391(3) 0.193(10) Uani 0.65 1 d PG . .
H15B H 0.5596 0.0398 0.3561 0.232 Uiso 0.65 1 calc PR . .
C16S C 0.6095(6) 0.1298(5) 0.3350(3) 0.091(3) Uani 0.65 1 d PG . .
H16E H 0.5635 0.1499 0.3493 0.110 Uiso 0.65 1 calc PR . .
C17S C 0.6791(7) 0.1657(4) 0.3101(4) 0.130(5) Uani 0.65 1 d PG . .
H17A H 0.6807 0.2104 0.3073 0.157 Uiso 0.65 1 calc PR . .
C18S C 0.7464(7) 0.1363(5) 0.2891(4) 0.138(6) Uani 0.65 1 d PG . .
H18B H 0.7940 0.1609 0.2721 0.166 Uiso 0.65 1 calc PR . .
H3AD H 0.992(3) 0.393(2) 0.3388(16) 0.033(10) Uiso 1 1 d . . .
H8AD H -0.158(4) 1.005(3) 0.186(2) 0.070(16) Uiso 1 1 d . . .
H4AD H 0.860(4) 0.496(2) 0.1598(19) 0.051(14) Uiso 1 1 d . . .
H9AD H 0.161(4) 0.897(3) 0.179(2) 0.073(16) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
N11 Co1 N13 178.73(13) . . ?
N11 Co1 N12 90.63(13) . . ?
N13 Co1 N12 89.77(13) . . ?
N11 Co1 N14 89.56(12) . . ?
N13 Co1 N14 90.05(12) . . ?
N12 Co1 N14 179.69(14) . . ?
N11 Co1 N15 91.52(13) . . ?
N13 Co1 N15 89.68(13) . . ?
N12 Co1 N15 92.17(13) . . ?
N14 Co1 N15 87.57(13) . . ?
N11 Co1 N17 88.21(12) . . ?
N13 Co1 N17 90.57(12) . . ?
N12 Co1 N17 92.27(12) . . ?
N14 Co1 N17 87.98(12) . . ?
N15 Co1 N17 175.55(13) . . ?
N11 C1A1 C1M4 125.6(3) . . ?
N11 C1A1 C1B1 110.0(3) . . ?
C1M4 C1A1 C1B1 124.0(4) . . ?
N11 C1A2 C1M1 124.5(3) . . ?
N11 C1A2 C1B2 109.5(3) . . ?
C1M1 C1A2 C1B2 125.3(3) . . ?
N12 C1A3 C1M1 125.7(3) . . ?
N12 C1A3 C1B3 109.3(3) . . ?
C1M1 C1A3 C1B3 125.0(4) . . ?
N12 C1A4 C1M2 125.5(3) . . ?
N12 C1A4 C1B4 109.5(3) . . ?
C1M2 C1A4 C1B4 124.8(4) . . ?
N13 C1A5 C1M2 125.1(3) . . ?
N13 C1A5 C1B5 109.5(3) . . ?
C1M2 C1A5 C1B5 124.8(4) . . ?
N13 C1A6 C1M3 124.9(3) . . ?
N13 C1A6 C1B6 110.3(3) . . ?
C1M3 C1A6 C1B6 124.4(4) . . ?
N14 C1A7 C1M3 124.5(3) . . ?
N14 C1A7 C1B7 109.9(3) . . ?
C1M3 C1A7 C1B7 125.1(3) . . ?
N14 C1A8 C1M4 123.8(3) . . ?
N14 C1A8 C1B8 109.9(3) . . ?
C1M4 C1A8 C1B8 125.4(3) . . ?
C1B2 C1B1 C1A1 107.4(4) . . ?
C1B2 C1B1 H1BA 126.3 . . ?
C1A1 C1B1 H1BA 126.3 . . ?
C1B1 C1B2 C1A2 106.8(3) . . ?
C1B1 C1B2 H1BB 126.6 . . ?
C1A2 C1B2 H1BB 126.6 . . ?
C1B4 C1B3 C1A3 107.2(4) . . ?
C1B4 C1B3 H1BC 126.4 . . ?
C1A3 C1B3 H1BC 126.4 . . ?
C1B3 C1B4 C1A4 107.8(4) . . ?
C1B3 C1B4 H1BD 126.1 . . ?
C1A4 C1B4 H1BD 126.1 . . ?
C1B6 C1B5 C1A5 107.0(4) . . ?
C1B6 C1B5 H1BE 126.5 . . ?
C1A5 C1B5 H1BE 126.5 . . ?
C1B5 C1B6 C1A6 107.1(4) . . ?
C1B5 C1B6 H1BF 126.5 . . ?
C1A6 C1B6 H1BF 126.5 . . ?
C1B8 C1B7 C1A7 107.5(3) . . ?
C1B8 C1B7 H1BG 126.3 . . ?
C1A7 C1B7 H1BG 126.3 . . ?
C1B7 C1B8 C1A8 106.7(3) . . ?
C1B7 C1B8 H1BH 126.7 . . ?
C1A8 C1B8 H1BH 126.7 . . ?
C1A3 C1M1 C1A2 122.7(3) . . ?
C1A3 C1M1 C17 119.4(4) . . ?
C1A2 C1M1 C17 117.1(4) . . ?
C1A5 C1M2 C1A4 122.0(3) . . ?
C1A5 C1M2 C28 118.0(4) . . ?
C1A4 C1M2 C28 119.2(3) . . ?
C1A7 C1M3 C1A6 122.4(3) . . ?
C1A7 C1M3 C39 118.8(3) . . ?
C1A6 C1M3 C39 118.7(3) . . ?
C1A8 C1M4 C1A1 122.1(3) . . ?
C1A8 C1M4 C50 120.1(3) . . ?
C1A1 C1M4 C50 117.6(3) . . ?
C1A1 N11 C1A2 106.1(3) . . ?
C1A1 N11 Co1 126.9(2) . . ?
C1A2 N11 Co1 126.8(2) . . ?
C1A4 N12 C1A3 106.3(3) . . ?
C1A4 N12 Co1 127.2(3) . . ?
C1A3 N12 Co1 126.5(3) . . ?
C1A6 N13 C1A5 106.0(3) . . ?
C1A6 N13 Co1 126.6(3) . . ?
C1A5 N13 Co1 127.5(2) . . ?
C1A8 N14 C1A7 105.8(3) . . ?
C1A8 N14 Co1 127.5(2) . . ?
C1A7 N14 Co1 126.7(2) . . ?
C1 N15 C3 104.9(3) . . ?
C1 N15 Co1 133.6(3) . . ?
C3 N15 Co1 120.4(3) . . ?
C1 N16 C2 105.5(4) . . ?
C5 N17 C7 105.1(3) . . ?
C5 N17 Co1 133.2(3) . . ?
C7 N17 Co1 120.8(2) . . ?
C5 N18 C6 107.2(3) . . ?
C5 N18 H18A 126.4 . . ?
C6 N18 H18A 126.4 . . ?
C34 N1 C33 129.3(4) . . ?
C34 N1 H1A 115.3 . . ?
C33 N1 H1A 115.3 . . ?
C45 N2 C44 128.4(4) . . ?
C45 N2 H2A 115.8 . . ?
C44 N2 H2A 115.8 . . ?
C56 N3 C51 130.8(4) . . ?
C56 N3 H3A 114.6 . . ?
C51 N3 H3A 114.6 . . ?
C23 N4 C18 127.6(4) . . ?
C23 N4 H4A 116.2 . . ?
C18 N4 H4A 116.2 . . ?
N16 C1 N15 112.7(4) . . ?
N16 C1 C4 120.2(4) . . ?
N15 C1 C4 127.1(4) . . ?
C3 C2 N16 108.8(4) . . ?
C3 C2 H2B 125.6 . . ?
N16 C2 H2B 125.6 . . ?
C2 C3 N15 108.2(4) . . ?
C2 C3 H4AD 124(3) . . ?
N15 C3 H4AD 127(3) . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
N18 C5 N17 111.2(3) . . ?
N18 C5 C8 120.5(3) . . ?
N17 C5 C8 128.3(3) . . ?
C7 C6 N18 107.9(4) . . ?
C7 C6 H6A 126.1 . . ?
N18 C6 H6A 126.1 . . ?
C6 C7 N17 108.7(3) . . ?
C6 C7 H3AD 129(3) . . ?
N17 C7 H3AD 122(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C17 C22 118.9(4) . . ?
C18 C17 C1M1 122.2(4) . . ?
C22 C17 C1M1 118.9(4) . . ?
C17 C18 N4 119.1(4) . . ?
C17 C18 C19 119.7(5) . . ?
N4 C18 C19 121.1(5) . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C21 C22 C17 121.7(5) . . ?
C21 C22 H22A 119.1 . . ?
C17 C22 H22A 119.1 . . ?
O4 C23 N4 120.5(5) . . ?
O4 C23 C24 121.0(4) . . ?
N4 C23 C24 118.5(4) . . ?
C25 C24 C26 109.6(6) . . ?
C25 C24 C27 109.2(7) . . ?
C26 C24 C27 109.7(6) . . ?
C25 C24 C23 106.3(5) . . ?
C26 C24 C23 113.5(4) . . ?
C27 C24 C23 108.5(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.0(4) . . ?
C29 C28 C1M2 118.6(4) . . ?
C33 C28 C1M2 122.4(4) . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C28 119.9(4) . . ?
C32 C33 N1 121.9(4) . . ?
C28 C33 N1 118.2(4) . . ?
O1 C34 N1 122.2(5) . . ?
O1 C34 C35 122.1(4) . . ?
N1 C34 C35 115.7(4) . . ?
C36 C35 C34 113.0(5) . . ?
C36 C35 C38 114.6(5) . . ?
C34 C35 C38 109.5(4) . . ?
C36 C35 C37 107.5(6) . . ?
C34 C35 C37 106.0(5) . . ?
C38 C35 C37 105.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 119.3(4) . . ?
C40 C39 C1M3 118.5(4) . . ?
C44 C39 C1M3 122.3(4) . . ?
C39 C40 C41 121.4(5) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C42 C41 C40 118.6(5) . . ?
C42 C41 H41A 120.7 . . ?
C40 C41 H41A 120.7 . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C42 C43 C44 118.8(5) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
C39 C44 C43 120.1(5) . . ?
C39 C44 N2 118.7(4) . . ?
C43 C44 N2 121.2(4) . . ?
O2 C45 N2 122.1(5) . . ?
O2 C45 C46 121.6(5) . . ?
N2 C45 C46 115.8(4) . . ?
O2 C45 C46B 123.4(7) . . ?
N2 C45 C46B 113.8(7) . . ?
C46 C45 C46B 16.1(7) . . ?
C45 C46 C48 113.2(6) . . ?
C45 C46 C49 108.2(6) . . ?
C48 C46 C49 109.5 . . ?
C45 C46 C47 107.0(6) . . ?
C48 C46 C47 109.5 . . ?
C49 C46 C47 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47B C46B C49B 109.5 . . ?
C47B C46B C48B 109.5 . . ?
C49B C46B C48B 109.5 . . ?
C47B C46B C45 105.7(12) . . ?
C49B C46B C45 108.1(16) . . ?
C48B C46B C45 114.4(16) . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46B C49B H49D 109.5 . . ?
C46B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C46B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C55 C50 C51 120.0(4) . . ?
C55 C50 C1M4 118.0(4) . . ?
C51 C50 C1M4 122.0(4) . . ?
N3 C51 C50 118.8(4) . . ?
N3 C51 C52 122.8(5) . . ?
C50 C51 C52 118.5(5) . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C52 C53 C54 122.2(5) . . ?
C52 C53 H53A 118.9 . . ?
C54 C53 H53A 118.9 . . ?
C53 C54 C55 118.9(6) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
C50 C55 C54 120.0(6) . . ?
C50 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
O3 C56 N3 122.1(6) . . ?
O3 C56 C57 121.9(5) . . ?
N3 C56 C57 116.0(4) . . ?
C58 C57 C56 107.5(5) . . ?
C58 C57 C60 109.7(6) . . ?
C56 C57 C60 112.4(4) . . ?
C58 C57 C59 111.1(6) . . ?
C56 C57 C59 108.1(5) . . ?
C60 C57 C59 108.0(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N23 Co2 N24 89.76(13) . . ?
N23 Co2 N22 90.15(13) . . ?
N24 Co2 N22 178.26(13) . . ?
N23 Co2 N27 86.93(13) . . ?
N24 Co2 N27 88.90(13) . . ?
N22 Co2 N27 89.36(14) . . ?
N23 Co2 N21 179.55(13) . . ?
N24 Co2 N21 90.23(14) . . ?
N22 Co2 N21 89.87(14) . . ?
N27 Co2 N21 93.52(14) . . ?
N23 Co2 N25 87.20(13) . . ?
N24 Co2 N25 92.79(13) . . ?
N22 Co2 N25 88.94(14) . . ?
N27 Co2 N25 173.88(14) . . ?
N21 Co2 N25 92.36(14) . . ?
N21 C2A1 C2M4 125.7(4) . . ?
N21 C2A1 C2B1 109.8(4) . . ?
C2M4 C2A1 C2B1 124.4(4) . . ?
N21 C2A2 C2M1 125.0(4) . . ?
N21 C2A2 C2B2 110.4(4) . . ?
C2M1 C2A2 C2B2 124.4(4) . . ?
N22 C2A3 C2M1 125.3(4) . . ?
N22 C2A3 C2B3 109.5(4) . . ?
C2M1 C2A3 C2B3 124.8(4) . . ?
N22 C2A4 C2M2 125.3(3) . . ?
N22 C2A4 C2B4 110.1(3) . . ?
C2M2 C2A4 C2B4 124.4(4) . . ?
N23 C2A5 C2M2 125.4(3) . . ?
N23 C2A5 C2B5 109.6(3) . . ?
C2M2 C2A5 C2B5 124.5(3) . . ?
N23 C2A6 C2M3 125.2(4) . . ?
N23 C2A6 C2B6 109.7(3) . . ?
C2M3 C2A6 C2B6 124.2(4) . . ?
N24 C2A7 C2M3 125.5(3) . . ?
N24 C2A7 C2B7 109.8(4) . . ?
C2M3 C2A7 C2B7 124.5(4) . . ?
N24 C2A8 C2M4 125.4(4) . . ?
N24 C2A8 C2B8 109.0(4) . . ?
C2M4 C2A8 C2B8 125.0(4) . . ?
C2B2 C2B1 C2A1 107.8(4) . . ?
C2B2 C2B1 H2BA 126.1 . . ?
C2A1 C2B1 H2BA 126.1 . . ?
C2B1 C2B2 C2A2 106.6(4) . . ?
C2B1 C2B2 H2BB 126.7 . . ?
C2A2 C2B2 H2BB 126.7 . . ?
C2B4 C2B3 C2A3 107.6(4) . . ?
C2B4 C2B3 H2BC 126.2 . . ?
C2A3 C2B3 H2BC 126.2 . . ?
C2B3 C2B4 C2A4 106.7(4) . . ?
C2B3 C2B4 H2BD 126.6 . . ?
C2A4 C2B4 H2BD 126.6 . . ?
C2B6 C2B5 C2A5 106.8(4) . . ?
C2B6 C2B5 H2BE 126.6 . . ?
C2A5 C2B5 H2BE 126.6 . . ?
C2B5 C2B6 C2A6 107.3(4) . . ?
C2B5 C2B6 H2BF 126.3 . . ?
C2A6 C2B6 H2BF 126.3 . . ?
C2B8 C2B7 C2A7 107.3(4) . . ?
C2B8 C2B7 H2BG 126.3 . . ?
C2A7 C2B7 H2BG 126.3 . . ?
C2B7 C2B8 C2A8 107.5(4) . . ?
C2B7 C2B8 H2BH 126.2 . . ?
C2A8 C2B8 H2BH 126.2 . . ?
C2A3 C2M1 C2A2 122.8(4) . . ?
C2A3 C2M1 C99A 121.7(6) . . ?
C2A2 C2M1 C99A 113.6(6) . . ?
C2A3 C2M1 C99B 113.4(6) . . ?
C2A2 C2M1 C99B 123.3(6) . . ?
C99A C2M1 C99B 11.9(8) . . ?
C2A5 C2M2 C2A4 122.2(3) . . ?
C2A5 C2M2 C61 120.5(3) . . ?
C2A4 C2M2 C61 117.4(3) . . ?
C2A7 C2M3 C2A6 121.9(4) . . ?
C2A7 C2M3 C72 118.9(3) . . ?
C2A6 C2M3 C72 119.0(4) . . ?
C2A1 C2M4 C2A8 122.5(4) . . ?
C2A1 C2M4 C80 118.0(4) . . ?
C2A8 C2M4 C80 118.7(4) . . ?
C86C N6 C86 34.8(11) . . ?
C86C N6 C85 124.4(14) . . ?
C86 N6 C85 130.1(7) . . ?
C86C N6 H6 107.7 . . ?
C86 N6 H6 114.9 . . ?
C85 N6 H6 114.9 . . ?
C78 N7 C77 123.9(4) . . ?
C78 N7 H7B 118.0 . . ?
C77 N7 H7B 118.0 . . ?
C67 N8 C62 128.9(4) . . ?
C67 N8 H8D 115.6 . . ?
C62 N8 H8D 115.6 . . ?
C2A1 N21 C2A2 105.5(3) . . ?
C2A1 N21 Co2 127.1(3) . . ?
C2A2 N21 Co2 127.4(3) . . ?
C2A4 N22 C2A3 105.8(3) . . ?
C2A4 N22 Co2 126.3(3) . . ?
C2A3 N22 Co2 127.7(3) . . ?
C2A5 N23 C2A6 106.3(3) . . ?
C2A5 N23 Co2 126.7(2) . . ?
C2A6 N23 Co2 127.0(2) . . ?
C2A7 N24 C2A8 106.3(3) . . ?
C2A7 N24 Co2 127.1(3) . . ?
C2A8 N24 Co2 126.6(3) . . ?
C9 N25 C11 104.6(3) . . ?
C9 N25 Co2 133.9(3) . . ?
C11 N25 Co2 120.5(3) . . ?
C9 N26 C10 106.4(4) . . ?
C9 N26 H26D 126.8 . . ?
C10 N26 H26D 126.8 . . ?
C13 N27 C15 104.2(3) . . ?
C13 N27 Co2 134.9(3) . . ?
C15 N27 Co2 120.0(3) . . ?
C13 N28 C14 106.2(4) . . ?
N26 C9 N25 111.9(4) . . ?
N26 C9 C12 120.5(4) . . ?
N25 C9 C12 127.6(4) . . ?
C11 C10 N26 107.6(5) . . ?
C11 C10 H10A 126.2 . . ?
N26 C10 H10A 126.2 . . ?
C10 C11 N25 109.5(4) . . ?
C10 C11 H9AD 128(3) . . ?
N25 C11 H9AD 122(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N28 C13 N27 112.5(4) . . ?
N28 C13 C16 120.4(4) . . ?
N27 C13 C16 127.0(4) . . ?
C15 C14 N28 109.2(4) . . ?
C15 C14 H14A 125.4 . . ?
N28 C14 H14A 125.4 . . ?
C14 C15 N27 108.0(4) . . ?
C14 C15 H8AD 131(3) . . ?
N27 C15 H8AD 120(3) . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16D 109.5 . . ?
H16B C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 C2M2 117.7(3) . . ?
C62 C61 C2M2 123.2(3) . . ?
C61 C62 N8 118.7(3) . . ?
C61 C62 C63 118.9(4) . . ?
N8 C62 C63 122.3(4) . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C65 C64 C63 121.5(4) . . ?
C65 C64 H64A 119.3 . . ?
C63 C64 H64A 119.3 . . ?
C64 C65 C66 118.6(4) . . ?
C64 C65 H65A 120.7 . . ?
C66 C65 H65A 120.7 . . ?
C65 C66 C61 121.8(4) . . ?
C65 C66 H66A 119.1 . . ?
C61 C66 H66A 119.1 . . ?
O5 C67 N8 122.2(4) . . ?
O5 C67 C68 120.6(4) . . ?
N8 C67 C68 117.2(4) . . ?
C70 C68 C71 108.0(5) . . ?
C70 C68 C69 111.1(5) . . ?
C71 C68 C69 109.9(5) . . ?
C70 C68 C67 108.5(4) . . ?
C71 C68 C67 114.0(4) . . ?
C69 C68 C67 105.4(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 118.1(4) . . ?
C73 C72 C2M3 118.9(4) . . ?
C77 C72 C2M3 123.0(4) . . ?
C74 C73 C72 121.3(4) . . ?
C74 C73 H73A 119.3 . . ?
C72 C73 H73A 119.3 . . ?
C75 C74 C73 119.9(4) . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 H75A 119.8 . . ?
C76 C75 H75A 119.8 . . ?
C75 C76 C77 120.4(5) . . ?
C75 C76 H76A 119.8 . . ?
C77 C76 H76A 119.8 . . ?
C72 C77 C76 119.8(4) . . ?
C72 C77 N7 119.8(4) . . ?
C76 C77 N7 120.5(4) . . ?
O6 C78 N7 120.5(5) . . ?
O6 C78 C79B 124.0(8) . . ?
N7 C78 C79B 114.6(8) . . ?
O6 C78 C79A 120.1(9) . . ?
N7 C78 C79A 117.8(9) . . ?
C79B C78 C79A 22.3(7) . . ?
C82A C79A C80A 116(2) . . ?
C82A C79A C78 111.4(17) . . ?
C80A C79A C78 105.4(18) . . ?
C82A C79A C81A 110.4(17) . . ?
C80A C79A C81A 105.5(18) . . ?
C78 C79A C81A 108.0(15) . . ?
C79A C81A H81A 109.5 . . ?
C79A C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
C79A C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C79A C80A H80A 109.5 . . ?
C79A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C79A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79A C82A H82A 109.5 . . ?
C79A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C79A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C82B C79B C78 115.3(12) . . ?
C82B C79B C80B 113.0(15) . . ?
C78 C79B C80B 104.0(16) . . ?
C82B C79B C81B 108.9(15) . . ?
C78 C79B C81B 109.7(12) . . ?
C80B C79B C81B 105.6(15) . . ?
C79B C81B H81D 109.5 . . ?
C79B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C79B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C79B C82B H82D 109.5 . . ?
C79B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C79B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C81 C80 C85 117.8(5) . . ?
C81 C80 C2M4 118.8(4) . . ?
C85 C80 C2M4 123.2(4) . . ?
C82 C81 C80 121.7(6) . . ?
C82 C81 H81G 119.2 . . ?
C80 C81 H81G 119.2 . . ?
C83 C82 C81 119.8(6) . . ?
C83 C82 H82G 120.1 . . ?
C81 C82 H82G 120.1 . . ?
C82 C83 C84 121.3(6) . . ?
C82 C83 H83A 119.4 . . ?
C84 C83 H83A 119.4 . . ?
C83 C84 C85 119.2(6) . . ?
C83 C84 H84A 120.4 . . ?
C85 C84 H84A 120.4 . . ?
C80 C85 N6 119.2(5) . . ?
C80 C85 C84 119.9(6) . . ?
N6 C85 C84 120.9(5) . . ?
C89 C87 C86 118.8(9) . . ?
C89 C87 C90 108.8(11) . . ?
C86 C87 C90 112.1(8) . . ?
C89 C87 C88 106.3(11) . . ?
C86 C87 C88 106.3(12) . . ?
C90 C87 C88 103.2(10) . . ?
C89 C87 C89C 40.2(12) . . ?
C86 C87 C89C 104.5(13) . . ?
C90 C87 C89C 141.9(14) . . ?
C88 C87 C89C 75.6(15) . . ?
C89 C87 C90C 70.8(11) . . ?
C86 C87 C90C 106.6(11) . . ?
C90 C87 C90C 48.7(9) . . ?
C88 C87 C90C 143.4(13) . . ?
C89C C87 C90C 111.0(17) . . ?
C89 C87 C88C 147.5(17) . . ?
C86 C87 C88C 93.4(17) . . ?
C90 C87 C88C 57.8(15) . . ?
C88 C87 C88C 56.0(13) . . ?
C89C C87 C88C 131.5(19) . . ?
C90C C87 C88C 106.2(17) . . ?
C89 C87 C86C 102.4(12) . . ?
C86 C87 C86C 29.8(10) . . ?
C90 C87 C86C 98.1(13) . . ?
C88 C87 C86C 136.0(16) . . ?
C89C C87 C86C 108.9(16) . . ?
C90C C87 C86C 77.7(14) . . ?
C88C C87 C86C 108.6(17) . . ?
O7 C86 N6 122.8(12) . . ?
O7 C86 C87 118.2(11) . . ?
N6 C86 C87 118.0(9) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O7C C86C N6 120(3) . . ?
O7C C86C C87 128(3) . . ?
N6 C86C C87 109(2) . . ?
C87 C88C H88D 109.5 . . ?
C87 C88C H88E 109.5 . . ?
H88D C88C H88E 109.5 . . ?
C87 C88C H88F 109.5 . . ?
H88D C88C H88F 109.5 . . ?
H88E C88C H88F 109.5 . . ?
C87 C89C H89D 109.5 . . ?
C87 C89C H89E 109.5 . . ?
H89D C89C H89E 109.5 . . ?
C87 C89C H89F 109.5 . . ?
H89D C89C H89F 109.5 . . ?
H89E C89C H89F 109.5 . . ?
C87 C90C H90D 109.5 . . ?
C87 C90C H90E 109.5 . . ?
H90D C90C H90E 109.5 . . ?
C87 C90C H90F 109.5 . . ?
H90D C90C H90F 109.5 . . ?
H90E C90C H90F 109.5 . . ?
C95A C94A C99A 120.0 . . ?
C95A C94A N5A 121.7(5) . . ?
C99A C94A N5A 118.2(5) . . ?
C94A C95A C96A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C97A C96A C95A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C96A C97A C98A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C99A C98A C97A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C98A C99A C94A 120.0 . . ?
C98A C99A C2M1 118.9(6) . . ?
C94A C99A C2M1 121.0(6) . . ?
C93A N5A C94A 129.1(6) . . ?
C93A N5A H5AA 115.5 . . ?
C94A N5A H5AA 115.5 . . ?
O8A C93A N5A 119.5(10) . . ?
O8A C93A C92A 115.4(8) . . ?
N5A C93A C92A 117.6(7) . . ?
C91A C92A C93A 106.9(14) . . ?
C91A C92A C89A 107.3(10) . . ?
C93A C92A C89A 115.5(7) . . ?
C91A C92A C90A 98.0(11) . . ?
C93A C92A C90A 112.8(9) . . ?
C89A C92A C90A 114.4(9) . . ?
C92A C89A H89G 109.5 . . ?
C92A C89A H89H 109.5 . . ?
H89G C89A H89H 109.5 . . ?
C92A C89A H89I 109.5 . . ?
H89G C89A H89I 109.5 . . ?
H89H C89A H89I 109.5 . . ?
C92A C90A H90O 109.5 . . ?
C92A C90A H90G 109.5 . . ?
H90O C90A H90G 109.5 . . ?
C92A C90A H90H 109.5 . . ?
H90O C90A H90H 109.5 . . ?
H90G C90A H90H 109.5 . . ?
C92A C91A H91A 109.5 . . ?
C92A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C92A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C95B C94B C99B 120.0 . . ?
C95B C94B N5B 122.3(7) . . ?
C99B C94B N5B 117.7(7) . . ?
C94B C95B C96B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C97B C96B C95B 120.0 . . ?
C97B C96B H96B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C96B C97B C98B 120.0 . . ?
C96B C97B H97B 120.0 . . ?
C98B C97B H97B 120.0 . . ?
C99B C98B C97B 120.0 . . ?
C99B C98B H98B 120.0 . . ?
C97B C98B H98B 120.0 . . ?
C98B C99B C94B 120.0 . . ?
C98B C99B C2M1 116.3(8) . . ?
C94B C99B C2M1 123.7(8) . . ?
C94B N5B C93B 130.2(9) . . ?
C94B N5B H5BA 114.9 . . ?
C93B N5B H5BA 114.9 . . ?
O8B C93B C92B 123.4(13) . . ?
O8B C93B N5B 116.2(11) . . ?
C92B C93B N5B 116.7(9) . . ?
C93B C92B C90B 112.9(14) . . ?
C93B C92B C91B 103.1(11) . . ?
C90B C92B C91B 102.8(12) . . ?
C93B C92B C89B 115.9(11) . . ?
C90B C92B C89B 113.0(11) . . ?
C91B C92B C89B 107.5(12) . . ?
C92B C89B H89J 109.5 . . ?
C92B C89B H89K 109.5 . . ?
H89J C89B H89K 109.5 . . ?
C92B C89B H89L 109.5 . . ?
H89J C89B H89L 109.5 . . ?
H89K C89B H89L 109.5 . . ?
C92B C90B H90I 109.5 . . ?
C92B C90B H90J 109.5 . . ?
H90I C90B H90J 109.5 . . ?
C92B C90B H90K 109.5 . . ?
H90I C90B H90K 109.5 . . ?
H90J C90B H90K 109.5 . . ?
C92B C91B H91D 109.5 . . ?
C92B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C92B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C2S C1S C6S 118.4(11) . . ?
C2S C1S H1SA 120.8 . . ?
C6S C1S H1SA 120.8 . . ?
C1S C2S C4S 119.2(12) . . ?
C1S C2S H2SA 120.4 . . ?
C4S C2S H2SA 120.4 . . ?
C5S C3S C4S 119.8(12) . . ?
C5S C3S H3SA 120.1 . . ?
C4S C3S H3SA 120.1 . . ?
C3S C4S C2S 120.1(11) . . ?
C3S C4S H4SA 120.0 . . ?
C2S C4S H4SA 120.0 . . ?
C3S C5S C6S 122.2(11) . . ?
C3S C5S H5SA 118.9 . . ?
C6S C5S H5SA 118.9 . . ?
C5S C6S C1S 120.3(9) . . ?
C5S C6S H6SA 119.8 . . ?
C1S C6S H6SA 119.8 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8SA 120.0 . . ?
C9S C8S H8SA 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12D 120.0 . . ?
C7S C12S H12D 120.0 . . ?
C14S C13S C18S 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C18S C13S H13A 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15B 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C15S C16S C17S 120.0 . . ?
C15S C16S H16E 120.0 . . ?
C17S C16S H16E 120.0 . . ?
C18S C17S C16S 120.0 . . ?
C18S C17S H17A 120.0 . . ?
C16S C17S H17A 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S H18B 120.0 . . ?
C13S C18S H18B 120.0 . . ?
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 N11 1.938(3) . ?
Co1 N13 1.940(3) . ?
Co1 N12 1.945(3) . ?
Co1 N14 1.948(3) . ?
Co1 N15 1.957(3) . ?
Co1 N17 1.972(3) . ?
C1A1 N11 1.362(5) . ?
C1A1 C1M4 1.398(5) . ?
C1A1 C1B1 1.429(5) . ?
C1A2 N11 1.378(5) . ?
C1A2 C1M1 1.396(6) . ?
C1A2 C1B2 1.436(5) . ?
C1A3 N12 1.380(5) . ?
C1A3 C1M1 1.390(6) . ?
C1A3 C1B3 1.448(6) . ?
C1A4 N12 1.367(5) . ?
C1A4 C1M2 1.398(6) . ?
C1A4 C1B4 1.444(6) . ?
C1A5 N13 1.371(5) . ?
C1A5 C1M2 1.386(5) . ?
C1A5 C1B5 1.434(6) . ?
C1A6 N13 1.366(5) . ?
C1A6 C1M3 1.396(6) . ?
C1A6 C1B6 1.422(6) . ?
C1A7 N14 1.373(4) . ?
C1A7 C1M3 1.386(5) . ?
C1A7 C1B7 1.430(5) . ?
C1A8 N14 1.368(5) . ?
C1A8 C1M4 1.388(5) . ?
C1A8 C1B8 1.441(5) . ?
C1B1 C1B2 1.346(6) . ?
C1B1 H1BA 0.9500 . ?
C1B2 H1BB 0.9500 . ?
C1B3 C1B4 1.331(6) . ?
C1B3 H1BC 0.9500 . ?
C1B4 H1BD 0.9500 . ?
C1B5 C1B6 1.346(6) . ?
C1B5 H1BE 0.9500 . ?
C1B6 H1BF 0.9500 . ?
C1B7 C1B8 1.340(5) . ?
C1B7 H1BG 0.9500 . ?
C1B8 H1BH 0.9500 . ?
C1M1 C17 1.503(5) . ?
C1M2 C28 1.500(5) . ?
C1M3 C39 1.501(5) . ?
C1M4 C50 1.501(5) . ?
N15 C1 1.340(5) . ?
N15 C3 1.382(5) . ?
N16 C1 1.333(5) . ?
N16 C2 1.367(6) . ?
N17 C5 1.340(4) . ?
N17 C7 1.385(5) . ?
N18 C5 1.328(5) . ?
N18 C6 1.359(5) . ?
N18 H18A 0.8800 . ?
N1 C34 1.362(6) . ?
N1 C33 1.400(6) . ?
N1 H1A 0.8800 . ?
N2 C45 1.364(6) . ?
N2 C44 1.407(6) . ?
N2 H2A 0.8800 . ?
N3 C56 1.363(7) . ?
N3 C51 1.392(7) . ?
N3 H3A 0.8800 . ?
N4 C23 1.348(6) . ?
N4 C18 1.400(6) . ?
N4 H4A 0.8800 . ?
O1 C34 1.206(6) . ?
O2 C45 1.201(6) . ?
O3 C56 1.217(6) . ?
O4 C23 1.223(6) . ?
C1 C4 1.485(6) . ?
C2 C3 1.353(7) . ?
C2 H2B 0.9500 . ?
C3 H4AD 0.84(5) . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C5 C8 1.492(6) . ?
C6 C7 1.342(5) . ?
C6 H6A 0.9500 . ?
C7 H3AD 0.89(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 C18 1.383(7) . ?
C17 C22 1.383(7) . ?
C18 C19 1.409(6) . ?
C19 C20 1.366(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.527(8) . ?
C24 C25 1.475(9) . ?
C24 C26 1.499(8) . ?
C24 C27 1.514(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.381(6) . ?
C28 C33 1.392(6) . ?
C29 C30 1.387(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.368(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(6) . ?
C32 H32A 0.9500 . ?
C34 C35 1.500(7) . ?
C35 C36 1.470(8) . ?
C35 C38 1.505(7) . ?
C35 C37 1.589(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.361(6) . ?
C39 C44 1.398(6) . ?
C40 C41 1.400(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.371(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.402(6) . ?
C43 H43A 0.9500 . ?
C45 C46 1.471(9) . ?
C45 C46B 1.657(18) . ?
C46 C48 1.5067 . ?
C46 C49 1.5071 . ?
C46 C47 1.5071 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46B C47B 1.5068 . ?
C46B C49B 1.5069 . ?
C46B C48B 1.5070 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 C55 1.387(7) . ?
C50 C51 1.397(7) . ?
C51 C52 1.404(6) . ?
C52 C53 1.342(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.368(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.397(7) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C57 1.516(8) . ?
C57 C58 1.515(9) . ?
C57 C60 1.530(7) . ?
C57 C59 1.548(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Co2 N23 1.946(3) . ?
Co2 N24 1.949(3) . ?
Co2 N22 1.951(3) . ?
Co2 N27 1.952(3) . ?
Co2 N21 1.956(3) . ?
Co2 N25 1.957(3) . ?
C2A1 N21 1.366(5) . ?
C2A1 C2M4 1.390(6) . ?
C2A1 C2B1 1.439(6) . ?
C2A2 N21 1.382(5) . ?
C2A2 C2M1 1.395(6) . ?
C2A2 C2B2 1.431(6) . ?
C2A3 N22 1.379(5) . ?
C2A3 C2M1 1.381(6) . ?
C2A3 C2B3 1.432(6) . ?
C2A4 N22 1.371(5) . ?
C2A4 C2M2 1.401(5) . ?
C2A4 C2B4 1.438(5) . ?
C2A5 N23 1.367(5) . ?
C2A5 C2M2 1.385(5) . ?
C2A5 C2B5 1.437(5) . ?
C2A6 N23 1.368(5) . ?
C2A6 C2M3 1.390(5) . ?
C2A6 C2B6 1.429(6) . ?
C2A7 N24 1.368(5) . ?
C2A7 C2M3 1.385(6) . ?
C2A7 C2B7 1.430(5) . ?
C2A8 N24 1.375(5) . ?
C2A8 C2M4 1.392(6) . ?
C2A8 C2B8 1.438(6) . ?
C2B1 C2B2 1.340(7) . ?
C2B1 H2BA 0.9500 . ?
C2B2 H2BB 0.9500 . ?
C2B3 C2B4 1.344(6) . ?
C2B3 H2BC 0.9500 . ?
C2B4 H2BD 0.9500 . ?
C2B5 C2B6 1.344(6) . ?
C2B5 H2BE 0.9500 . ?
C2B6 H2BF 0.9500 . ?
C2B7 C2B8 1.334(7) . ?
C2B7 H2BG 0.9500 . ?
C2B8 H2BH 0.9500 . ?
C2M1 C99A 1.510(8) . ?
C2M1 C99B 1.537(8) . ?
C2M2 C61 1.493(5) . ?
C2M3 C72 1.498(5) . ?
C2M4 C80 1.498(6) . ?
N6 C86C 1.37(3) . ?
N6 C86 1.382(14) . ?
N6 C85 1.407(8) . ?
N6 H6 0.8800 . ?
N7 C78 1.356(6) . ?
N7 C77 1.406(6) . ?
N7 H7B 0.8800 . ?
N8 C67 1.356(5) . ?
N8 C62 1.400(5) . ?
N8 H8D 0.8800 . ?
N25 C9 1.340(5) . ?
N25 C11 1.369(6) . ?
N26 C9 1.325(5) . ?
N26 C10 1.365(7) . ?
N26 H26D 0.8800 . ?
N27 C13 1.339(5) . ?
N27 C15 1.388(6) . ?
N28 C13 1.320(6) . ?
N28 C14 1.344(7) . ?
O5 C67 1.216(5) . ?
O6 C78 1.211(6) . ?
C9 C12 1.466(6) . ?
C10 C11 1.339(7) . ?
C10 H10A 0.9500 . ?
C11 H9AD 0.99(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.497(7) . ?
C14 C15 1.339(7) . ?
C14 H14A 0.9500 . ?
C15 H8AD 0.93(6) . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C61 C66 1.385(5) . ?
C61 C62 1.398(5) . ?
C62 C63 1.403(5) . ?
C63 C64 1.373(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.372(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.382(6) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.536(6) . ?
C68 C70 1.519(7) . ?
C68 C71 1.528(8) . ?
C68 C69 1.534(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.389(6) . ?
C72 C77 1.398(6) . ?
C73 C74 1.385(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.364(7) . ?
C74 H74A 0.9500 . ?
C75 C76 1.368(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.401(6) . ?
C76 H76A 0.9500 . ?
C78 C79B 1.53(2) . ?
C78 C79A 1.55(2) . ?
C79A C82A 1.47(4) . ?
C79A C80A 1.50(3) . ?
C79A C81A 1.57(2) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C79B C82B 1.46(2) . ?
C79B C80B 1.56(3) . ?
C79B C81B 1.58(2) . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C80 C81 1.390(7) . ?
C80 C85 1.397(7) . ?
C81 C82 1.376(7) . ?
C81 H81G 0.9500 . ?
C82 C83 1.357(9) . ?
C82 H82G 0.9500 . ?
C83 C84 1.370(9) . ?
C83 H83A 0.9500 . ?
C84 C85 1.415(8) . ?
C84 H84A 0.9500 . ?
C87 C89 1.502(16) . ?
C87 C86 1.502(16) . ?
C87 C90 1.502(13) . ?
C87 C88 1.552(16) . ?
C87 C89C 1.59(3) . ?
C87 C90C 1.59(3) . ?
C87 C88C 1.64(3) . ?
C87 C86C 1.65(3) . ?
O7 C86 1.216(14) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O7C C86C 1.09(3) . ?
C88C H88D 0.9800 . ?
C88C H88E 0.9800 . ?
C88C H88F 0.9800 . ?
C89C H89D 0.9800 . ?
C89C H89E 0.9800 . ?
C89C H89F 0.9800 . ?
C90C H90D 0.9800 . ?
C90C H90E 0.9800 . ?
C90C H90F 0.9800 . ?
C94A C95A 1.3900 . ?
C94A C99A 1.3900 . ?
C94A N5A 1.410(8) . ?
C95A C96A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A C97A 1.3900 . ?
C96A H96A 0.9500 . ?
C97A C98A 1.3900 . ?
C97A H97A 0.9500 . ?
C98A C99A 1.3900 . ?
C98A H98A 0.9500 . ?
N5A C93A 1.401(11) . ?
N5A H5AA 0.8800 . ?
C93A O8A 1.238(11) . ?
C93A C92A 1.472(12) . ?
C92A C91A 1.279(17) . ?
C92A C89A 1.531(12) . ?
C92A C90A 1.582(13) . ?
C89A H89G 0.9800 . ?
C89A H89H 0.9800 . ?
C89A H89I 0.9800 . ?
C90A H90O 0.9800 . ?
C90A H90G 0.9800 . ?
C90A H90H 0.9800 . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C94B C95B 1.3900 . ?
C94B C99B 1.3900 . ?
C94B N5B 1.422(13) . ?
C95B C96B 1.3900 . ?
C95B H95B 0.9500 . ?
C96B C97B 1.3900 . ?
C96B H96B 0.9500 . ?
C97B C98B 1.3900 . ?
C97B H97B 0.9500 . ?
C98B C99B 1.3900 . ?
C98B H98B 0.9500 . ?
N5B C93B 1.457(15) . ?
N5B H5BA 0.8800 . ?
C93B O8B 1.149(15) . ?
C93B C92B 1.402(18) . ?
C92B C90B 1.443(18) . ?
C92B C91B 1.535(18) . ?
C92B C89B 1.573(18) . ?
C89B H89J 0.9800 . ?
C89B H89K 0.9800 . ?
C89B H89L 0.9800 . ?
C90B H90I 0.9800 . ?
C90B H90J 0.9800 . ?
C90B H90K 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
C1S C2S 1.374(14) . ?
C1S C6S 1.405(13) . ?
C1S H1SA 0.9500 . ?
C2S C4S 1.396(16) . ?
C2S H2SA 0.9500 . ?
C3S C5S 1.320(12) . ?
C3S C4S 1.382(15) . ?
C3S H3SA 0.9500 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.344(14) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S H12D 0.9500 . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14B 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15B 0.9500 . ?
C16S C17S 1.3900 . ?
C16S H16E 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17A 0.9500 . ?
C18S H18B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N18 H18A N28 0.88 1.78 2.636(5) 164.3 1_645
N26 H26D N16 0.88 1.79 2.667(5) 172.0 1_455
