#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315351.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_4315351
loop_
_publ_author_name
'Glen E. Alliger'
'Peter Müller'
'Christopher C. Cummins'
'Daniel G. Nocera'
_publ_section_title
;
 Cofacial Dicobalt Complex of a Binucleating Hexacarboxamide Cryptand
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3697
_journal_page_last               3699
_journal_paper_doi               10.1021/ic100395a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C88.24 H122.1 Co2 K2 N13 O20.31'
_chemical_formula_weight         1885.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 113.163(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.383(3)
_cell_length_b                   35.446(5)
_cell_length_c                   27.388(4)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.28
_cell_volume                     19978(5)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            134373
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.391(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2920
_refine_ls_number_reflns         38338
_refine_ls_number_restraints     7536
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1276P)²+24.4224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                26867
_reflns_number_total             38338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100395a_si_003_1.cif
_cod_data_source_block           08285
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C88.24 H122.10 Co2 K2 N13 O20.31'
_cod_database_code               4315351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50450(4) 0.71250(2) 0.24441(3) 0.02992(18) Uani 1 1 d U . .
N1 N 0.5062(2) 0.77296(13) 0.23923(19) 0.0332(9) Uani 1 1 d U . .
C101 C 0.4374(3) 0.78432(16) 0.2125(2) 0.0364(12) Uani 1 1 d U . .
H10C H 0.4347 0.8085 0.1937 0.044 Uiso 1 1 calc R . .
H10D H 0.4187 0.7882 0.2394 0.044 Uiso 1 1 calc R . .
C102 C 0.3980(3) 0.75423(16) 0.1728(2) 0.0357(12) Uani 1 1 d U . .
H10A H 0.3511 0.7603 0.1592 0.043 Uiso 1 1 calc R . .
H10B H 0.4113 0.7532 0.1423 0.043 Uiso 1 1 calc R . .
N101 N 0.4110(2) 0.71759(13) 0.20111(18) 0.0299(9) Uani 1 1 d U . .
O101 O 0.3107(2) 0.69550(11) 0.14369(16) 0.0408(9) Uani 1 1 d U . .
C103 C 0.3643(3) 0.69208(15) 0.1838(2) 0.0284(10) Uani 1 1 d DU . .
C201 C 0.5363(3) 0.78655(16) 0.2945(2) 0.0362(12) Uani 1 1 d U . .
H20A H 0.5207 0.8124 0.2967 0.043 Uiso 1 1 calc R . .
H20B H 0.5841 0.7876 0.3058 0.043 Uiso 1 1 calc R . .
C202 C 0.5194(3) 0.76050(15) 0.3314(2) 0.0364(13) Uani 1 1 d U . .
H20C H 0.5446 0.7677 0.3689 0.044 Uiso 1 1 calc R . .
H20D H 0.4725 0.7624 0.3241 0.044 Uiso 1 1 calc R . .
N201 N 0.5359(2) 0.72147(13) 0.32169(19) 0.0334(10) Uani 1 1 d U . .
O201 O 0.5602(2) 0.70478(11) 0.40841(16) 0.0390(9) Uani 1 1 d U . .
C203 C 0.5575(3) 0.69829(15) 0.3628(2) 0.0292(11) Uani 1 1 d DU . .
C301 C 0.5463(3) 0.78148(17) 0.2079(3) 0.0438(13) Uani 1 1 d U . .
H30C H 0.5690 0.8058 0.2200 0.053 Uiso 1 1 calc R . .
H30D H 0.5174 0.7840 0.1699 0.053 Uiso 1 1 calc R . .
C302 C 0.5957(3) 0.75079(18) 0.2142(3) 0.0470(15) Uani 1 1 d U . .
H30A H 0.6161 0.7546 0.1883 0.056 Uiso 1 1 calc R . .
H30B H 0.6303 0.7515 0.2504 0.056 Uiso 1 1 calc R . .
N301 N 0.5617(3) 0.71379(14) 0.2046(2) 0.0390(11) Uani 1 1 d U . .
O301 O 0.6221(3) 0.69186(14) 0.1596(2) 0.0561(13) Uani 1 1 d U . .
C303 C 0.5782(3) 0.68850(17) 0.1772(2) 0.0385(12) Uani 1 1 d DU . .
Co2 Co 0.49293(4) 0.53177(2) 0.25386(3) 0.03494(19) Uani 1 1 d U . .
N2 N 0.4954(3) 0.47155(14) 0.2598(2) 0.0387(10) Uani 1 1 d U . .
C111 C 0.4261(3) 0.45900(17) 0.2396(3) 0.0419(13) Uani 1 1 d U . .
H11C H 0.4114 0.4585 0.2692 0.050 Uiso 1 1 calc R . .
H11D H 0.4226 0.4331 0.2252 0.050 Uiso 1 1 calc R . .
C112 C 0.3828(3) 0.48516(17) 0.1964(3) 0.0413(14) Uani 1 1 d U . .
H11E H 0.3905 0.4815 0.1635 0.050 Uiso 1 1 calc R . .
H11F H 0.3366 0.4796 0.1885 0.050 Uiso 1 1 calc R . .
N102 N 0.3983(2) 0.52436(14) 0.2154(2) 0.0369(11) Uani 1 1 d U . .
O102 O 0.2998(2) 0.54529(12) 0.15497(17) 0.0426(10) Uani 1 1 d U . .
C110 C 0.3524(3) 0.54998(16) 0.1933(2) 0.0324(11) Uani 1 1 d DU . .
C211 C 0.5317(4) 0.46299(17) 0.3173(3) 0.0455(14) Uani 1 1 d U . .
H21A H 0.5788 0.4612 0.3252 0.055 Uiso 1 1 calc R . .
H21B H 0.5173 0.4384 0.3258 0.055 Uiso 1 1 calc R . .
C212 C 0.5203(4) 0.49350(17) 0.3515(3) 0.0494(16) Uani 1 1 d U . .
H21C H 0.4748 0.4927 0.3485 0.059 Uiso 1 1 calc R . .
H21D H 0.5495 0.4898 0.3892 0.059 Uiso 1 1 calc R . .
N202 N 0.5339(3) 0.53047(13) 0.3320(2) 0.0362(10) Uani 1 1 d U . .
O202 O 0.5673(2) 0.55381(11) 0.41755(17) 0.0423(10) Uani 1 1 d U . .
C210 C 0.5585(3) 0.55704(16) 0.3698(2) 0.0319(11) Uani 1 1 d DU . .
C311 C 0.5304(3) 0.45859(17) 0.2276(3) 0.0440(13) Uani 1 1 d U . .
H31C H 0.4990 0.4543 0.1907 0.053 Uiso 1 1 calc R . .
H31D H 0.5520 0.4343 0.2418 0.053 Uiso 1 1 calc R . .
C312 C 0.5810(3) 0.48715(17) 0.2275(3) 0.0451(14) Uani 1 1 d U . .
H31E H 0.6173 0.4880 0.2628 0.054 Uiso 1 1 calc R . .
H31F H 0.5986 0.4800 0.2008 0.054 Uiso 1 1 calc R . .
N302 N 0.5492(2) 0.52417(13) 0.2144(2) 0.0367(10) Uani 1 1 d U . .
O302 O 0.6222(2) 0.54243(13) 0.17860(19) 0.0493(10) Uani 1 1 d U . .
C310 C 0.5739(3) 0.54863(17) 0.1888(2) 0.0380(11) Uani 1 1 d DU . .
C104 C 0.3738(2) 0.65655(15) 0.2165(2) 0.0281(10) Uani 1 1 d DU . .
C105 C 0.3577(3) 0.62098(14) 0.1903(2) 0.0295(11) Uani 1 1 d DU . .
H105 H 0.3406 0.6197 0.1526 0.035 Uiso 1 1 calc R . .
C106 C 0.3672(3) 0.58802(16) 0.2202(2) 0.0305(11) Uani 1 1 d DU . .
C107 C 0.3876(3) 0.59050(16) 0.2749(2) 0.0314(11) Uani 1 1 d DU . .
H107 H 0.3935 0.5681 0.2952 0.038 Uiso 1 1 calc R . .
C109 C 0.3957(3) 0.65785(15) 0.2708(2) 0.0276(11) Uani 1 1 d DU . .
H109 H 0.4086 0.6813 0.2886 0.033 Uiso 1 1 calc R . .
C108 C 0.3995(3) 0.62521(15) 0.3003(2) 0.0304(11) Uani 1 1 d DU . .
O103 O 0.4160(2) 0.62800(10) 0.35454(15) 0.0363(9) Uani 1 1 d DU A .
C113 C 0.3786(2) 0.60798(11) 0.37525(17) 0.0343(11) Uani 1 1 d DU . .
C114 C 0.3119(3) 0.61334(18) 0.3567(3) 0.0357(17) Uani 0.779(5) 1 d PDU A 1
H114 H 0.2906 0.6303 0.3283 0.043 Uiso 0.779(5) 1 calc PR A 1
C115 C 0.2775(3) 0.5939(2) 0.3800(3) 0.0386(15) Uani 0.779(5) 1 d PDU A 1
O104 O 0.2115(2) 0.60047(19) 0.3592(3) 0.0592(18) Uani 0.779(5) 1 d PDU A 1
C119 C 0.1747(4) 0.5861(3) 0.3864(4) 0.066(3) Uani 0.779(5) 1 d PDU A 1
H11A H 0.1972 0.5908 0.4250 0.079 Uiso 0.779(5) 1 calc PR A 1
H11B H 0.1688 0.5585 0.3807 0.079 Uiso 0.779(5) 1 calc PR A 1
C120 C 0.1096(5) 0.6057(3) 0.3650(6) 0.089(3) Uani 0.779(5) 1 d PDU A 1
H12A H 0.0815 0.5944 0.3814 0.107 Uiso 0.779(5) 1 calc PR A 1
H12B H 0.0886 0.6014 0.3262 0.107 Uiso 0.779(5) 1 calc PR A 1
C121 C 0.1147(8) 0.6486(4) 0.3757(9) 0.153(8) Uani 0.779(5) 1 d PDU A 1
H12C H 0.0714 0.6599 0.3599 0.229 Uiso 0.779(5) 1 calc PR A 1
H12D H 0.1428 0.6599 0.3599 0.229 Uiso 0.779(5) 1 calc PR A 1
H12E H 0.1333 0.6531 0.4141 0.229 Uiso 0.779(5) 1 calc PR A 1
C116 C 0.3069(3) 0.5686(2) 0.4207(3) 0.0568(16) Uani 0.779(5) 1 d PDU A 1
H116 H 0.2825 0.5565 0.4378 0.068 Uiso 0.779(5) 1 calc PR A 1
C118 C 0.4102(3) 0.5810(2) 0.4144(3) 0.0422(18) Uani 0.779(5) 1 d PDU A 1
H118 H 0.4554 0.5764 0.4257 0.051 Uiso 0.779(5) 1 calc PR A 1
C117 C 0.3724(3) 0.5611(2) 0.4362(3) 0.053(2) Uani 0.779(5) 1 d PDU A 1
O105 O 0.3989(3) 0.53441(18) 0.4757(2) 0.0558(17) Uani 0.779(5) 1 d PDU A 1
C122 C 0.4667(4) 0.5256(3) 0.4951(3) 0.050(2) Uani 0.779(5) 1 d PDU A 1
H12F H 0.4929 0.5489 0.5057 0.060 Uiso 0.779(5) 1 calc PR A 1
H12G H 0.4769 0.5128 0.4672 0.060 Uiso 0.779(5) 1 calc PR A 1
C123 C 0.4818(4) 0.5000(2) 0.5422(3) 0.052(2) Uani 0.779(5) 1 d PDU A 1
H12H H 0.5283 0.4929 0.5562 0.063 Uiso 0.779(5) 1 calc PR A 1
H12I H 0.4556 0.4767 0.5310 0.063 Uiso 0.779(5) 1 calc PR A 1
C124 C 0.4670(9) 0.5190(3) 0.5860(5) 0.059(4) Uani 0.779(5) 1 d PDU A 1
H12J H 0.4771 0.5017 0.6160 0.088 Uiso 0.779(5) 1 calc PR A 1
H12K H 0.4209 0.5259 0.5724 0.088 Uiso 0.779(5) 1 calc PR A 1
H12L H 0.4936 0.5418 0.5977 0.088 Uiso 0.779(5) 1 calc PR A 1
C14A C 0.3134(5) 0.5997(3) 0.3457(5) 0.036(4) Uani 0.221(5) 1 d PDU A 2
H14A H 0.2933 0.6076 0.3097 0.043 Uiso 0.221(5) 1 calc PR A 2
C15A C 0.2787(6) 0.5801(4) 0.3683(4) 0.054(4) Uani 0.221(5) 1 d PDU A 2
O04A O 0.2137(6) 0.5743(7) 0.3369(7) 0.084(5) Uani 0.221(5) 1 d PDU A 2
C19A C 0.1778(14) 0.5511(10) 0.3573(13) 0.097(6) Uani 0.221(5) 1 d PDU A 2
H19A H 0.1964 0.5253 0.3638 0.117 Uiso 0.221(5) 1 calc PR A 2
H19B H 0.1320 0.5494 0.3317 0.117 Uiso 0.221(5) 1 calc PR A 2
C20A C 0.182(2) 0.5687(11) 0.4086(13) 0.098(6) Uani 0.221(5) 1 d PDU A 2
H20E H 0.2255 0.5641 0.4364 0.117 Uiso 0.221(5) 1 calc PR A 2
H20F H 0.1497 0.5562 0.4200 0.117 Uiso 0.221(5) 1 calc PR A 2
C21A C 0.168(3) 0.6115(11) 0.405(2) 0.114(11) Uani 0.221(5) 1 d PDU A 2
H21E H 0.1372 0.6175 0.4205 0.171 Uiso 0.221(5) 1 calc PR A 2
H21F H 0.1506 0.6191 0.3673 0.171 Uiso 0.221(5) 1 calc PR A 2
H21G H 0.2092 0.6251 0.4238 0.171 Uiso 0.221(5) 1 calc PR A 2
C16A C 0.3069(3) 0.5686(2) 0.4207(3) 0.0568(16) Uani 0.221(5) 1 d PDU A 2
H16A H 0.2817 0.5563 0.4371 0.068 Uiso 0.221(5) 1 calc PR A 2
C18A C 0.4105(6) 0.5951(4) 0.4270(4) 0.047(4) Uani 0.221(5) 1 d PDU A 2
H18A H 0.4555 0.5995 0.4466 0.056 Uiso 0.221(5) 1 calc PR A 2
C17A C 0.3726(5) 0.5752(4) 0.4489(4) 0.052(4) Uani 0.221(5) 1 d PDU A 2
O05A O 0.4015(6) 0.5674(5) 0.5027(4) 0.045(3) Uani 0.221(5) 1 d PDU A 2
C22A C 0.4709(7) 0.5700(8) 0.5308(7) 0.048(5) Uani 0.221(5) 1 d PDU A 2
H22A H 0.4855 0.5965 0.5325 0.058 Uiso 0.221(5) 1 calc PR A 2
H22B H 0.4933 0.5547 0.5129 0.058 Uiso 0.221(5) 1 calc PR A 2
C23A C 0.4855(10) 0.5549(7) 0.5858(6) 0.037(5) Uani 0.221(5) 1 d PDU A 2
H23A H 0.4539 0.5654 0.5993 0.045 Uiso 0.221(5) 1 calc PR A 2
H23B H 0.5295 0.5630 0.6101 0.045 Uiso 0.221(5) 1 calc PR A 2
C24A C 0.482(3) 0.5121(8) 0.5847(17) 0.047(8) Uani 0.221(5) 1 d PDU A 2
H24A H 0.4916 0.5026 0.6207 0.070 Uiso 0.221(5) 1 calc PR A 2
H24B H 0.5129 0.5019 0.5713 0.070 Uiso 0.221(5) 1 calc PR A 2
H24C H 0.4375 0.5042 0.5613 0.070 Uiso 0.221(5) 1 calc PR A 2
C204 C 0.5811(2) 0.66135(16) 0.35177(18) 0.0294(11) Uani 1 1 d DU . .
C205 C 0.5608(3) 0.62729(15) 0.3671(2) 0.0297(11) Uani 1 1 d DU . .
H205 H 0.5345 0.6277 0.3872 0.036 Uiso 1 1 calc R . .
C206 C 0.5797(3) 0.59296(15) 0.3523(2) 0.0319(11) Uani 1 1 d DU . .
C207 C 0.6218(3) 0.59278(15) 0.3256(2) 0.0322(11) Uani 1 1 d DU . .
H207 H 0.6333 0.5695 0.3144 0.039 Uiso 1 1 calc R . .
C209 C 0.6246(3) 0.66060(16) 0.3262(2) 0.0318(11) Uani 1 1 d DU . .
H209 H 0.6391 0.6835 0.3165 0.038 Uiso 1 1 calc R . .
C208 C 0.6464(3) 0.62577(15) 0.3153(2) 0.0325(11) Uani 1 1 d DU B .
O203 O 0.69141(19) 0.62425(11) 0.29217(19) 0.0425(10) Uani 1 1 d DU . .
C213 C 0.7450(4) 0.6481(3) 0.3084(5) 0.041(2) Uani 0.584(6) 1 d PDU B 1
C214 C 0.7904(5) 0.6426(3) 0.3598(5) 0.041(3) Uani 0.584(6) 1 d PDU B 1
H214 H 0.7838 0.6238 0.3820 0.049 Uiso 0.584(6) 1 calc PR B 1
C215 C 0.8457(5) 0.6651(3) 0.3782(4) 0.049(3) Uani 0.584(6) 1 d PDU B 1
O204 O 0.8875(4) 0.6574(3) 0.4290(4) 0.071(3) Uani 0.584(6) 1 d PDU B 1
C219 C 0.9514(6) 0.6726(5) 0.4474(6) 0.094(4) Uani 0.584(6) 1 d PDU B 1
H21H H 0.9501 0.7005 0.4482 0.112 Uiso 0.584(6) 1 calc PR B 1
H21I H 0.9735 0.6647 0.4241 0.112 Uiso 0.584(6) 1 calc PR B 1
C220 C 0.9871(8) 0.6566(4) 0.5042(6) 0.106(6) Uani 0.584(6) 1 d PDU B 1
H22C H 0.9608 0.6618 0.5253 0.128 Uiso 0.584(6) 1 calc PR B 1
H22D H 1.0293 0.6697 0.5215 0.128 Uiso 0.584(6) 1 calc PR B 1
C221 C 0.9996(12) 0.6133(5) 0.5046(7) 0.143(10) Uani 0.584(6) 1 d PDU B 1
H22E H 1.0209 0.6046 0.5414 0.215 Uiso 0.584(6) 1 calc PR B 1
H22F H 1.0276 0.6081 0.4855 0.215 Uiso 0.584(6) 1 calc PR B 1
H22G H 0.9581 0.6001 0.4873 0.215 Uiso 0.584(6) 1 calc PR B 1
C216 C 0.8544(8) 0.6922(4) 0.3461(5) 0.056(3) Uani 0.584(6) 1 d PDU B 1
H216 H 0.8924 0.7074 0.3587 0.067 Uiso 0.584(6) 1 calc PR B 1
C218 C 0.7511(8) 0.6762(4) 0.2758(6) 0.049(3) Uani 0.584(6) 1 d PDU B 1
H218 H 0.7181 0.6807 0.2417 0.059 Uiso 0.584(6) 1 calc PR B 1
C217 C 0.8076(9) 0.6975(5) 0.2950(6) 0.057(3) Uani 0.584(6) 1 d PDU B 1
O205 O 0.8217(10) 0.7258(6) 0.2669(5) 0.074(3) Uani 0.584(6) 1 d PDU B 1
C222 C 0.7731(8) 0.7362(4) 0.2171(5) 0.074(3) Uani 0.584(6) 1 d PDU B 1
H22H H 0.7367 0.7491 0.2221 0.088 Uiso 0.584(6) 1 calc PR B 1
H22I H 0.7559 0.7135 0.1948 0.088 Uiso 0.584(6) 1 calc PR B 1
C223 C 0.8044(8) 0.7624(4) 0.1907(6) 0.075(3) Uani 0.584(6) 1 d PDU B 1
H22J H 0.8212 0.7847 0.2138 0.090 Uiso 0.584(6) 1 calc PR B 1
H22K H 0.7707 0.7713 0.1569 0.090 Uiso 0.584(6) 1 calc PR B 1
C224 C 0.8603(10) 0.7451(6) 0.1791(9) 0.110(6) Uani 0.584(6) 1 d PDU B 1
H22L H 0.8810 0.7648 0.1660 0.165 Uiso 0.584(6) 1 calc PR B 1
H22M H 0.8432 0.7254 0.1521 0.165 Uiso 0.584(6) 1 calc PR B 1
H22N H 0.8924 0.7341 0.2117 0.165 Uiso 0.584(6) 1 calc PR B 1
C13B C 0.7442(5) 0.6495(3) 0.3144(7) 0.036(3) Uani 0.416(6) 1 d PDU B 2
C14B C 0.7829(6) 0.6516(4) 0.3683(7) 0.040(3) Uani 0.416(6) 1 d PDU B 2
H14B H 0.7740 0.6363 0.3931 0.048 Uiso 0.416(6) 1 calc PR B 2
C15B C 0.8354(8) 0.6768(5) 0.3851(5) 0.052(3) Uani 0.416(6) 1 d PDU B 2
O04B O 0.8699(6) 0.6789(4) 0.4389(5) 0.071(3) Uani 0.416(6) 1 d PDU B 2
C19B C 0.9182(11) 0.7080(6) 0.4603(7) 0.093(5) Uani 0.416(6) 1 d PDU B 2
H19C H 0.9006 0.7325 0.4435 0.112 Uiso 0.416(6) 1 calc PR B 2
H19D H 0.9571 0.7020 0.4530 0.112 Uiso 0.416(6) 1 calc PR B 2
C20B C 0.9365(11) 0.7103(7) 0.5203(7) 0.102(7) Uani 0.416(6) 1 d PDU B 2
H20G H 0.9559 0.6861 0.5371 0.122 Uiso 0.416(6) 1 calc PR B 2
H20H H 0.8971 0.7149 0.5274 0.122 Uiso 0.416(6) 1 calc PR B 2
C21B C 0.9861(13) 0.7428(8) 0.5444(11) 0.121(9) Uani 0.416(6) 1 d PDU B 2
H21J H 1.0002 0.7429 0.5831 0.182 Uiso 0.416(6) 1 calc PR B 2
H21K H 0.9654 0.7670 0.5300 0.182 Uiso 0.416(6) 1 calc PR B 2
H21L H 1.0238 0.7391 0.5352 0.182 Uiso 0.416(6) 1 calc PR B 2
C16B C 0.8451(11) 0.7005(6) 0.3493(7) 0.059(4) Uani 0.416(6) 1 d PDU B 2
H16B H 0.8790 0.7187 0.3612 0.071 Uiso 0.416(6) 1 calc PR B 2
C18B C 0.7540(11) 0.6728(6) 0.2777(8) 0.052(4) Uani 0.416(6) 1 d PDU B 2
H18B H 0.7263 0.6715 0.2411 0.063 Uiso 0.416(6) 1 calc PR B 2
C17B C 0.8055(12) 0.6980(7) 0.2958(7) 0.062(4) Uani 0.416(6) 1 d PDU B 2
O05B O 0.8186(15) 0.7213(8) 0.2609(8) 0.077(4) Uani 0.416(6) 1 d PDU B 2
C22B C 0.7772(14) 0.7166(7) 0.2066(8) 0.098(5) Uani 0.416(6) 1 d PDU B 2
H22O H 0.7315 0.7195 0.2026 0.117 Uiso 0.416(6) 1 calc PR B 2
H22P H 0.7825 0.6907 0.1954 0.117 Uiso 0.416(6) 1 calc PR B 2
C23B C 0.7905(14) 0.7442(7) 0.1708(9) 0.101(5) Uani 0.416(6) 1 d PDU B 2
H23C H 0.7676 0.7366 0.1332 0.121 Uiso 0.416(6) 1 calc PR B 2
H23D H 0.8377 0.7454 0.1791 0.121 Uiso 0.416(6) 1 calc PR B 2
C24B C 0.7660(16) 0.7827(6) 0.1802(12) 0.112(7) Uani 0.416(6) 1 d PDU B 2
H24D H 0.7654 0.8003 0.1525 0.168 Uiso 0.416(6) 1 calc PR B 2
H24E H 0.7948 0.7924 0.2150 0.168 Uiso 0.416(6) 1 calc PR B 2
H24F H 0.7219 0.7800 0.1792 0.168 Uiso 0.416(6) 1 calc PR B 2
C304 C 0.5383(3) 0.65235(17) 0.1624(2) 0.0364(12) Uani 1 1 d DU . .
C305 C 0.5708(3) 0.61845(16) 0.1813(2) 0.0347(12) Uani 1 1 d DU . .
H305 H 0.6161 0.6187 0.2025 0.042 Uiso 1 1 calc R . .
C306 C 0.5374(3) 0.58428(17) 0.1696(2) 0.0345(11) Uani 1 1 d DU . .
C307 C 0.4716(3) 0.58396(17) 0.1355(2) 0.0345(12) Uani 1 1 d DU . .
H307 H 0.4484 0.5608 0.1265 0.041 Uiso 1 1 calc R . .
C309 C 0.4731(3) 0.65233(18) 0.1301(2) 0.0375(12) Uani 1 1 d DU . .
H309 H 0.4506 0.6754 0.1182 0.045 Uiso 1 1 calc R . .
C308 C 0.4406(3) 0.61782(17) 0.1151(2) 0.0358(12) Uani 1 1 d DU C .
O303 O 0.3759(2) 0.61888(12) 0.07825(17) 0.0468(10) Uani 1 1 d DU . .
C313 C 0.3557(3) 0.5904(3) 0.0395(4) 0.042(2) Uani 0.620(8) 1 d PDU C 1
C314 C 0.3680(5) 0.5955(4) -0.0059(4) 0.051(2) Uani 0.620(8) 1 d PDU C 1
H314 H 0.3892 0.6177 -0.0104 0.061 Uiso 0.620(8) 1 calc PR C 1
C315 C 0.3485(8) 0.5673(4) -0.0455(5) 0.062(3) Uani 0.620(8) 1 d PDU C 1
O304 O 0.3624(7) 0.5744(5) -0.0893(5) 0.081(3) Uani 0.620(8) 1 d PDU C 1
C319 C 0.3648(8) 0.5422(7) -0.1211(7) 0.079(4) Uani 0.620(8) 1 d PDU C 1
H31A H 0.3758 0.5192 -0.0987 0.094 Uiso 0.620(8) 1 calc PR C 1
H31B H 0.3990 0.5462 -0.1349 0.094 Uiso 0.620(8) 1 calc PR C 1
C320 C 0.3006(9) 0.5371(5) -0.1663(7) 0.082(5) Uani 0.620(8) 1 d PDU C 1
H32A H 0.2925 0.5588 -0.1908 0.098 Uiso 0.620(8) 1 calc PR C 1
H32B H 0.2659 0.5368 -0.1524 0.098 Uiso 0.620(8) 1 calc PR C 1
C321 C 0.2970(11) 0.5006(4) -0.1972(7) 0.059(4) Uani 0.620(8) 1 d PDU C 1
H32C H 0.2540 0.4984 -0.2261 0.088 Uiso 0.620(8) 1 calc PR C 1
H32D H 0.3044 0.4789 -0.1733 0.088 Uiso 0.620(8) 1 calc PR C 1
H32E H 0.3304 0.5010 -0.2120 0.088 Uiso 0.620(8) 1 calc PR C 1
C316 C 0.3158(8) 0.5359(4) -0.0395(5) 0.059(3) Uani 0.620(8) 1 d PDU C 1
H316 H 0.3016 0.5174 -0.0668 0.070 Uiso 0.620(8) 1 calc PR C 1
C318 C 0.3253(6) 0.5580(3) 0.0468(5) 0.041(2) Uani 0.620(8) 1 d PDU C 1
H318 H 0.3192 0.5540 0.0789 0.049 Uiso 0.620(8) 1 calc PR C 1
C317 C 0.3037(6) 0.5311(3) 0.0056(4) 0.047(2) Uani 0.620(8) 1 d PDU C 1
O305 O 0.2749(5) 0.4970(3) 0.0079(4) 0.052(2) Uani 0.620(8) 1 d PDU C 1
C322 C 0.2613(8) 0.4892(3) 0.0538(5) 0.066(3) Uani 0.620(8) 1 d PDU C 1
H32F H 0.2266 0.5062 0.0547 0.079 Uiso 0.620(8) 1 calc PR C 1
H32G H 0.3007 0.4934 0.0865 0.079 Uiso 0.620(8) 1 calc PR C 1
C323 C 0.2395(8) 0.4484(3) 0.0512(7) 0.089(4) Uani 0.620(8) 1 d PDU C 1
H32H H 0.2160 0.4450 0.0749 0.107 Uiso 0.620(8) 1 calc PR C 1
H32I H 0.2089 0.4426 0.0145 0.107 Uiso 0.620(8) 1 calc PR C 1
C324 C 0.2959(10) 0.4210(4) 0.0674(8) 0.137(8) Uani 0.620(8) 1 d PDU C 1
H32J H 0.2796 0.3951 0.0651 0.206 Uiso 0.620(8) 1 calc PR C 1
H32K H 0.3259 0.4263 0.1039 0.206 Uiso 0.620(8) 1 calc PR C 1
H32L H 0.3188 0.4238 0.0435 0.206 Uiso 0.620(8) 1 calc PR C 1
C13C C 0.3584(6) 0.5938(4) 0.0363(5) 0.046(3) Uani 0.380(8) 1 d PDU C 2
C14C C 0.3814(9) 0.5982(6) -0.0033(7) 0.054(3) Uani 0.380(8) 1 d PDU C 2
H14C H 0.4097 0.6184 -0.0025 0.065 Uiso 0.380(8) 1 calc PR C 2
C15C C 0.3618(12) 0.5718(7) -0.0448(8) 0.064(3) Uani 0.380(8) 1 d PDU C 2
O04C O 0.3854(10) 0.5755(8) -0.0836(8) 0.070(4) Uani 0.380(8) 1 d PDU C 2
C19C C 0.3856(14) 0.5437(11) -0.1157(11) 0.082(5) Uani 0.380(8) 1 d PDU C 2
H19E H 0.3873 0.5199 -0.0962 0.098 Uiso 0.380(8) 1 calc PR C 2
H19F H 0.4240 0.5446 -0.1251 0.098 Uiso 0.380(8) 1 calc PR C 2
C20C C 0.3241(14) 0.5454(9) -0.1651(12) 0.088(7) Uani 0.380(8) 1 d PDU C 2
H20I H 0.3259 0.5679 -0.1859 0.106 Uiso 0.380(8) 1 calc PR C 2
H20J H 0.2869 0.5487 -0.1545 0.106 Uiso 0.380(8) 1 calc PR C 2
C21C C 0.311(2) 0.5104(9) -0.2011(13) 0.077(8) Uani 0.380(8) 1 d PDU C 2
H21M H 0.2703 0.5137 -0.2320 0.115 Uiso 0.380(8) 1 calc PR C 2
H21N H 0.3084 0.4880 -0.1812 0.115 Uiso 0.380(8) 1 calc PR C 2
H21O H 0.3469 0.5073 -0.2130 0.115 Uiso 0.380(8) 1 calc PR C 2
C16C C 0.3197(11) 0.5431(7) -0.0467(8) 0.063(4) Uani 0.380(8) 1 d PDU C 2
H16C H 0.3056 0.5259 -0.0756 0.075 Uiso 0.380(8) 1 calc PR C 2
C18C C 0.3180(10) 0.5643(5) 0.0370(8) 0.049(4) Uani 0.380(8) 1 d PDU C 2
H18C H 0.3045 0.5611 0.0655 0.058 Uiso 0.380(8) 1 calc PR C 2
C17C C 0.2980(10) 0.5395(5) -0.0060(7) 0.053(3) Uani 0.380(8) 1 d PDU C 2
O05C O 0.2590(8) 0.5091(5) -0.0094(6) 0.055(3) Uani 0.380(8) 1 d PDU C 2
C22C C 0.2434(11) 0.4995(6) 0.0342(8) 0.062(4) Uani 0.380(8) 1 d PDU C 2
H22Q H 0.2201 0.5207 0.0425 0.074 Uiso 0.380(8) 1 calc PR C 2
H22R H 0.2836 0.4946 0.0658 0.074 Uiso 0.380(8) 1 calc PR C 2
C23C C 0.2008(9) 0.4646(5) 0.0206(8) 0.066(4) Uani 0.380(8) 1 d PDU C 2
H23E H 0.2001 0.4534 0.0535 0.079 Uiso 0.380(8) 1 calc PR C 2
H23F H 0.2189 0.4456 0.0036 0.079 Uiso 0.380(8) 1 calc PR C 2
C24C C 0.1321(9) 0.4750(7) -0.0169(9) 0.078(6) Uani 0.380(8) 1 d PDU C 2
H24G H 0.1052 0.4522 -0.0265 0.117 Uiso 0.380(8) 1 calc PR C 2
H24H H 0.1331 0.4866 -0.0490 0.117 Uiso 0.380(8) 1 calc PR C 2
H24I H 0.1137 0.4929 0.0007 0.117 Uiso 0.380(8) 1 calc PR C 2
Co3 Co 0.81018(4) 0.28614(2) 0.36663(3) 0.03176(18) Uani 1 1 d U . .
N3 N 0.8119(3) 0.22615(13) 0.3685(2) 0.0355(9) Uani 1 1 d U . .
C401 C 0.7795(3) 0.21399(16) 0.3124(2) 0.0407(13) Uani 1 1 d U . .
H40C H 0.7319 0.2129 0.3020 0.049 Uiso 1 1 calc R . .
H40D H 0.7947 0.1885 0.3081 0.049 Uiso 1 1 calc R . .
C402 C 0.7957(3) 0.24207(17) 0.2766(2) 0.0417(14) Uani 1 1 d U . .
H40A H 0.8427 0.2415 0.2842 0.050 Uiso 1 1 calc R . .
H40B H 0.7713 0.2357 0.2387 0.050 Uiso 1 1 calc R . .
N401 N 0.7766(2) 0.27952(13) 0.28853(19) 0.0328(10) Uani 1 1 d U . .
O401 O 0.7455(2) 0.29778(12) 0.20113(16) 0.0415(10) Uani 1 1 d U . .
C403 C 0.7510(3) 0.30316(16) 0.2482(2) 0.0312(11) Uani 1 1 d DU . .
C501 C 0.7752(4) 0.21456(18) 0.4013(3) 0.0464(14) Uani 1 1 d U . .
H50C H 0.8051 0.2130 0.4391 0.056 Uiso 1 1 calc R . .
H50D H 0.7556 0.1893 0.3899 0.056 Uiso 1 1 calc R . .
C502 C 0.7221(4) 0.24330(19) 0.3944(3) 0.0538(16) Uani 1 1 d U . .
H50A H 0.6883 0.2419 0.3579 0.065 Uiso 1 1 calc R . .
H50B H 0.7015 0.2379 0.4197 0.065 Uiso 1 1 calc R . .
N501 N 0.7518(3) 0.28150(14) 0.4045(2) 0.0386(11) Uani 1 1 d U . .
O501 O 0.6732(3) 0.30263(15) 0.4326(2) 0.0661(14) Uani 1 1 d U . .
C503 C 0.7251(3) 0.30677(18) 0.4250(3) 0.0427(13) Uani 1 1 d DU . .
C601 C 0.8812(3) 0.21483(17) 0.3930(3) 0.0409(13) Uani 1 1 d U . .
H60C H 0.8988 0.2124 0.3652 0.049 Uiso 1 1 calc R . .
H60D H 0.8851 0.1900 0.4106 0.049 Uiso 1 1 calc R . .
C602 C 0.9196(3) 0.24408(17) 0.4333(3) 0.0419(13) Uani 1 1 d U . .
H60A H 0.9073 0.2436 0.4643 0.050 Uiso 1 1 calc R . .
H60B H 0.9667 0.2388 0.4458 0.050 Uiso 1 1 calc R . .
N601 N 0.9045(3) 0.28167(14) 0.40699(19) 0.0348(10) Uani 1 1 d U . .
O601 O 1.0083(2) 0.30190(13) 0.45760(18) 0.0485(11) Uani 1 1 d U . .
C603 C 0.9529(3) 0.30670(16) 0.4219(2) 0.0335(11) Uani 1 1 d DU . .
Co4 Co 0.80853(4) 0.46654(2) 0.36815(3) 0.03227(18) Uani 1 1 d U . .
N4 N 0.8076(3) 0.52722(13) 0.3666(2) 0.0364(9) Uani 1 1 d U . .
C412 C 0.7866(3) 0.50795(16) 0.2750(2) 0.0371(12) Uani 1 1 d U . .
H41C H 0.7592 0.5131 0.2373 0.045 Uiso 1 1 calc R . .
H41D H 0.8327 0.5088 0.2796 0.045 Uiso 1 1 calc R . .
C411 C 0.7742(3) 0.53745(17) 0.3102(2) 0.0376(12) Uani 1 1 d U . .
H41E H 0.7901 0.5623 0.3038 0.045 Uiso 1 1 calc R . .
H41F H 0.7270 0.5395 0.3010 0.045 Uiso 1 1 calc R . .
N402 N 0.7710(2) 0.47015(13) 0.29004(19) 0.0330(10) Uani 1 1 d U . .
O402 O 0.7393(2) 0.45033(12) 0.20322(16) 0.0415(9) Uani 1 1 d U . .
C410 C 0.7467(3) 0.44538(16) 0.2504(2) 0.0301(10) Uani 1 1 d DU . .
C511 C 0.7720(3) 0.53892(18) 0.3995(3) 0.0427(13) Uani 1 1 d U . .
H51A H 0.7518 0.5639 0.3877 0.051 Uiso 1 1 calc R . .
H51B H 0.8026 0.5411 0.4371 0.051 Uiso 1 1 calc R . .
C512 C 0.7189(4) 0.50991(18) 0.3949(3) 0.0467(14) Uani 1 1 d U . .
H51C H 0.6993 0.5159 0.4207 0.056 Uiso 1 1 calc R . .
H51D H 0.6843 0.5105 0.3587 0.056 Uiso 1 1 calc R . .
N502 N 0.7495(3) 0.47204(14) 0.4061(2) 0.0375(10) Uani 1 1 d U . .
O502 O 0.6801(2) 0.45513(14) 0.4450(2) 0.0516(11) Uani 1 1 d U . .
C510 C 0.7269(3) 0.44886(17) 0.4321(2) 0.0356(11) Uani 1 1 d DU . .
C611 C 0.8767(3) 0.53914(17) 0.3898(3) 0.0430(13) Uani 1 1 d U . .
H61A H 0.8803 0.5644 0.4060 0.052 Uiso 1 1 calc R . .
H61B H 0.8936 0.5407 0.3614 0.052 Uiso 1 1 calc R . .
C612 C 0.9163(3) 0.51106(17) 0.4315(3) 0.0450(15) Uani 1 1 d U . .
H61C H 0.9632 0.5169 0.4436 0.054 Uiso 1 1 calc R . .
H61D H 0.9042 0.5122 0.4625 0.054 Uiso 1 1 calc R . .
N602 N 0.9026(2) 0.47301(14) 0.4071(2) 0.0361(11) Uani 1 1 d U . .
O602 O 1.0042(2) 0.45132(12) 0.46571(18) 0.0445(10) Uani 1 1 d U . .
C610 C 0.9516(3) 0.44750(16) 0.4258(2) 0.0317(11) Uani 1 1 d DU . .
C404 C 0.7248(2) 0.33947(16) 0.26173(18) 0.0297(11) Uani 1 1 d DU . .
C405 C 0.7441(3) 0.37456(15) 0.2486(2) 0.0290(11) Uani 1 1 d DU . .
H405 H 0.7705 0.3756 0.2286 0.035 Uiso 1 1 calc R . .
C406 C 0.7244(3) 0.40778(15) 0.2652(2) 0.0288(10) Uani 1 1 d DU . .
C407 C 0.6820(3) 0.40673(16) 0.2910(2) 0.0306(11) Uani 1 1 d DU . .
H407 H 0.6695 0.4293 0.3031 0.037 Uiso 1 1 calc R . .
C409 C 0.6817(3) 0.33848(16) 0.2876(2) 0.0313(11) Uani 1 1 d DU . .
H409 H 0.6688 0.3150 0.2971 0.038 Uiso 1 1 calc R . .
C408 C 0.6583(3) 0.37168(16) 0.2989(2) 0.0310(11) Uani 1 1 d DU . .
O403 O 0.61121(19) 0.37100(11) 0.32040(16) 0.0368(9) Uani 1 1 d DU . .
C413 C 0.5488(3) 0.36135(13) 0.2864(2) 0.0367(11) Uani 1 1 d DU . .
C414 C 0.5052(3) 0.35623(16) 0.3105(2) 0.0421(12) Uani 1 1 d DU . .
H414 H 0.5190 0.3576 0.3480 0.050 Uiso 1 1 calc R . .
C415 C 0.4401(3) 0.34893(19) 0.2776(2) 0.0492(14) Uani 1 1 d DU . .
O404 O 0.3917(2) 0.34289(16) 0.2966(2) 0.0682(14) Uani 1 1 d DU . .
C419 C 0.4097(4) 0.3460(3) 0.3530(3) 0.076(2) Uani 1 1 d DU . .
H41A H 0.4274 0.3714 0.3657 0.091 Uiso 1 1 calc R . .
H41B H 0.4431 0.3269 0.3721 0.091 Uiso 1 1 calc R . .
C420 C 0.3476(4) 0.3391(3) 0.3627(4) 0.079(2) Uani 1 1 d DU . .
H42A H 0.3581 0.3407 0.4013 0.094 Uiso 1 1 calc R . .
H42B H 0.3159 0.3593 0.3450 0.094 Uiso 1 1 calc R . .
C421 C 0.3166(5) 0.3012(3) 0.3424(5) 0.093(3) Uani 1 1 d DU . .
H42C H 0.2771 0.2985 0.3494 0.140 Uiso 1 1 calc R . .
H42D H 0.3472 0.2810 0.3605 0.140 Uiso 1 1 calc R . .
H42E H 0.3053 0.2996 0.3040 0.140 Uiso 1 1 calc R . .
C416 C 0.4200(3) 0.3456(2) 0.2231(3) 0.0553(16) Uani 1 1 d DU . .
H416 H 0.3758 0.3405 0.2015 0.066 Uiso 1 1 calc R . .
C418 C 0.5308(3) 0.35763(17) 0.2319(2) 0.0401(13) Uani 1 1 d DU . .
H418 H 0.5619 0.3603 0.2165 0.048 Uiso 1 1 calc R . .
C417 C 0.4651(3) 0.3497(2) 0.2002(2) 0.0530(15) Uani 1 1 d DU D .
O405 O 0.4450(2) 0.34842(18) 0.14639(18) 0.0711(15) Uani 1 1 d DU . .
C422 C 0.4854(7) 0.3602(6) 0.1205(4) 0.092(4) Uani 0.562(13) 1 d PDU D 1
H42F H 0.5177 0.3403 0.1239 0.110 Uiso 0.562(13) 1 calc PR D 1
H42G H 0.5094 0.3832 0.1381 0.110 Uiso 0.562(13) 1 calc PR D 1
C423 C 0.4472(10) 0.3686(6) 0.0621(5) 0.111(5) Uani 0.562(13) 1 d PDU D 1
H42H H 0.4752 0.3818 0.0472 0.133 Uiso 0.562(13) 1 calc PR D 1
H42I H 0.4098 0.3851 0.0578 0.133 Uiso 0.562(13) 1 calc PR D 1
C424 C 0.4229(14) 0.3314(8) 0.0325(8) 0.148(9) Uani 0.562(13) 1 d PDU D 1
H42J H 0.3973 0.3366 -0.0052 0.222 Uiso 0.562(13) 1 calc PR D 1
H42K H 0.3958 0.3183 0.0477 0.222 Uiso 0.562(13) 1 calc PR D 1
H42L H 0.4602 0.3155 0.0359 0.222 Uiso 0.562(13) 1 calc PR D 1
C22D C 0.3798(7) 0.3405(9) 0.1144(6) 0.109(6) Uani 0.438(13) 1 d PDU D 2
H22S H 0.3508 0.3595 0.1201 0.131 Uiso 0.438(13) 1 calc PR D 2
H22T H 0.3676 0.3152 0.1228 0.131 Uiso 0.438(13) 1 calc PR D 2
C23D C 0.3748(11) 0.3419(9) 0.0577(6) 0.124(7) Uani 0.438(13) 1 d PDU D 2
H23G H 0.3731 0.3684 0.0461 0.149 Uiso 0.438(13) 1 calc PR D 2
H23H H 0.3344 0.3292 0.0341 0.149 Uiso 0.438(13) 1 calc PR D 2
C24D C 0.4342(15) 0.3220(11) 0.0540(9) 0.139(9) Uani 0.438(13) 1 d PDU D 2
H24J H 0.4347 0.3266 0.0189 0.209 Uiso 0.438(13) 1 calc PR D 2
H24K H 0.4314 0.2948 0.0592 0.209 Uiso 0.438(13) 1 calc PR D 2
H24L H 0.4741 0.3320 0.0815 0.209 Uiso 0.438(13) 1 calc PR D 2
C504 C 0.7621(3) 0.34343(17) 0.4438(2) 0.0355(11) Uani 1 1 d DU . .
C505 C 0.7289(3) 0.37799(16) 0.4312(2) 0.0346(12) Uani 1 1 d DU . .
H505 H 0.6832 0.3784 0.4113 0.042 Uiso 1 1 calc R . .
C506 C 0.7626(3) 0.41134(16) 0.4476(2) 0.0313(11) Uani 1 1 d DU . .
C507 C 0.8290(3) 0.41068(16) 0.4797(2) 0.0322(11) Uani 1 1 d DU . .
H507 H 0.8523 0.4336 0.4913 0.039 Uiso 1 1 calc R . .
C509 C 0.8280(3) 0.34283(17) 0.4752(2) 0.0363(12) Uani 1 1 d DU . .
H509 H 0.8509 0.3196 0.4834 0.044 Uiso 1 1 calc R . .
C508 C 0.8605(3) 0.37675(16) 0.4946(2) 0.0350(12) Uani 1 1 d DU E .
O503 O 0.9254(2) 0.37470(11) 0.52792(17) 0.0432(10) Uani 1 1 d DU . .
C513 C 0.9498(3) 0.3958(2) 0.5748(3) 0.0421(17) Uani 0.747(11) 1 d PDU E 1
C514 C 0.9367(4) 0.3854(3) 0.6178(3) 0.0448(19) Uani 0.747(11) 1 d PDU E 1
H514 H 0.9096 0.3644 0.6160 0.054 Uiso 0.747(11) 1 calc PR E 1
C515 C 0.9644(4) 0.4067(3) 0.6645(3) 0.0492(19) Uani 0.747(11) 1 d PDU E 1
O504 O 0.9582(4) 0.3976(2) 0.7107(3) 0.073(2) Uani 0.747(11) 1 d PDU E 1
C519 C 0.9197(6) 0.3651(4) 0.7098(4) 0.077(3) Uani 0.747(11) 1 d PDU E 1
H51E H 0.9375 0.3425 0.6991 0.093 Uiso 0.747(11) 1 calc PR E 1
H51F H 0.8743 0.3688 0.6842 0.093 Uiso 0.747(11) 1 calc PR E 1
C520 C 0.9219(7) 0.3601(4) 0.7659(5) 0.091(4) Uani 0.747(11) 1 d PDU E 1
H52A H 0.8975 0.3371 0.7673 0.109 Uiso 0.747(11) 1 calc PR E 1
H52B H 0.9675 0.3569 0.7912 0.109 Uiso 0.747(11) 1 calc PR E 1
C521 C 0.8930(9) 0.3935(5) 0.7816(7) 0.106(5) Uani 0.747(11) 1 d PDU E 1
H52C H 0.8961 0.3902 0.8181 0.159 Uiso 0.747(11) 1 calc PR E 1
H52D H 0.8472 0.3960 0.7575 0.159 Uiso 0.747(11) 1 calc PR E 1
H52E H 0.9166 0.4163 0.7796 0.159 Uiso 0.747(11) 1 calc PR E 1
C516 C 1.0028(4) 0.4377(3) 0.6671(3) 0.0429(19) Uani 0.747(11) 1 d PDU E 1
H516 H 1.0220 0.4515 0.6991 0.051 Uiso 0.747(11) 1 calc PR E 1
C518 C 0.9863(6) 0.4280(3) 0.5754(4) 0.0380(18) Uani 0.747(11) 1 d PDU E 1
H518 H 0.9926 0.4357 0.5445 0.046 Uiso 0.747(11) 1 calc PR E 1
C517 C 1.0129(5) 0.4483(3) 0.6222(4) 0.0380(17) Uani 0.747(11) 1 d PDU E 1
O505 O 1.0519(6) 0.4797(3) 0.6286(4) 0.047(2) Uani 0.747(11) 1 d PDU E 1
C522 C 1.0642(8) 0.4922(4) 0.5842(5) 0.051(3) Uani 0.747(11) 1 d PDU E 1
H52F H 1.0230 0.4990 0.5545 0.061 Uiso 0.747(11) 1 calc PR E 1
H52G H 1.0859 0.4721 0.5721 0.061 Uiso 0.747(11) 1 calc PR E 1
C523 C 1.1076(8) 0.5262(4) 0.6025(6) 0.062(4) Uani 0.747(11) 1 d PDU E 1
H52H H 1.0858 0.5456 0.6157 0.075 Uiso 0.747(11) 1 calc PR E 1
H52I H 1.1148 0.5371 0.5720 0.075 Uiso 0.747(11) 1 calc PR E 1
C524 C 1.1738(9) 0.5164(6) 0.6469(9) 0.088(6) Uani 0.747(11) 1 d PDU E 1
H52J H 1.1992 0.5395 0.6597 0.132 Uiso 0.747(11) 1 calc PR E 1
H52K H 1.1975 0.4991 0.6329 0.132 Uiso 0.747(11) 1 calc PR E 1
H52L H 1.1668 0.5042 0.6763 0.132 Uiso 0.747(11) 1 calc PR E 1
C13E C 0.9442(7) 0.3963(5) 0.5742(5) 0.039(3) Uani 0.253(11) 1 d PDU E 2
C14E C 0.9209(9) 0.3845(6) 0.6114(7) 0.045(4) Uani 0.253(11) 1 d PDU E 2
H14E H 0.8935 0.3630 0.6057 0.054 Uiso 0.253(11) 1 calc PR E 2
C15E C 0.9396(12) 0.4059(7) 0.6581(8) 0.062(4) Uani 0.253(11) 1 d PDU E 2
O04E O 0.9186(12) 0.3938(8) 0.6958(8) 0.081(4) Uani 0.253(11) 1 d PDU E 2
C19E C 0.8565(13) 0.4006(15) 0.6948(12) 0.113(7) Uani 0.253(11) 1 d PDU E 2
H19G H 0.8253 0.3818 0.6720 0.136 Uiso 0.253(11) 1 calc PR E 2
H19H H 0.8414 0.4260 0.6802 0.136 Uiso 0.253(11) 1 calc PR E 2
C20E C 0.8604(19) 0.3978(19) 0.7515(13) 0.117(8) Uani 0.253(11) 1 d PDU E 2
H20K H 0.8251 0.3810 0.7515 0.141 Uiso 0.253(11) 1 calc PR E 2
H20L H 0.8521 0.4231 0.7626 0.141 Uiso 0.253(11) 1 calc PR E 2
C21E C 0.9246(18) 0.3833(16) 0.7928(13) 0.088(8) Uani 0.253(11) 1 d PDU E 2
H21P H 0.9193 0.3779 0.8260 0.132 Uiso 0.253(11) 1 calc PR E 2
H21Q H 0.9584 0.4024 0.7993 0.132 Uiso 0.253(11) 1 calc PR E 2
H21R H 0.9372 0.3601 0.7797 0.132 Uiso 0.253(11) 1 calc PR E 2
C16E C 0.9798(12) 0.4368(8) 0.6666(10) 0.055(4) Uani 0.253(11) 1 d PDU E 2
H16E H 0.9932 0.4503 0.6991 0.066 Uiso 0.253(11) 1 calc PR E 2
C18E C 0.9832(14) 0.4277(7) 0.5802(10) 0.041(4) Uani 0.253(11) 1 d PDU E 2
H18E H 0.9977 0.4351 0.5534 0.049 Uiso 0.253(11) 1 calc PR E 2
C17E C 1.0006(14) 0.4480(8) 0.6277(10) 0.049(4) Uani 0.253(11) 1 d PDU E 2
O05E O 1.0415(18) 0.4784(9) 0.6363(13) 0.048(4) Uani 0.253(11) 1 d PDU E 2
C22E C 1.054(2) 0.4930(13) 0.5926(15) 0.051(5) Uani 0.253(11) 1 d PDU E 2
H22U H 1.0133 0.4997 0.5627 0.061 Uiso 0.253(11) 1 calc PR E 2
H22V H 1.0775 0.4739 0.5800 0.061 Uiso 0.253(11) 1 calc PR E 2
C23E C 1.0964(19) 0.5278(10) 0.6125(19) 0.054(6) Uani 0.253(11) 1 d PDU E 2
H23I H 1.0766 0.5443 0.6311 0.065 Uiso 0.253(11) 1 calc PR E 2
H23J H 1.0978 0.5419 0.5818 0.065 Uiso 0.253(11) 1 calc PR E 2
C24E C 1.166(2) 0.5177(15) 0.650(2) 0.065(9) Uani 0.253(11) 1 d PDU E 2
H24M H 1.1914 0.5409 0.6627 0.098 Uiso 0.253(11) 1 calc PR E 2
H24N H 1.1863 0.5020 0.6318 0.098 Uiso 0.253(11) 1 calc PR E 2
H24O H 1.1649 0.5039 0.6811 0.098 Uiso 0.253(11) 1 calc PR E 2
C604 C 0.9390(2) 0.34302(16) 0.3916(2) 0.0329(11) Uani 1 1 d DU . .
C605 C 0.9521(3) 0.37658(15) 0.4208(2) 0.0304(12) Uani 1 1 d DU . .
H605 H 0.9698 0.3758 0.4585 0.036 Uiso 1 1 calc R . .
C606 C 0.9389(3) 0.41131(16) 0.3942(2) 0.0300(11) Uani 1 1 d DU . .
C607 C 0.9158(3) 0.41254(16) 0.3389(2) 0.0298(11) Uani 1 1 d DU . .
H607 H 0.9066 0.4360 0.3207 0.036 Uiso 1 1 calc R . .
C609 C 0.9159(3) 0.34406(17) 0.3362(2) 0.0328(12) Uani 1 1 d DU . .
H609 H 0.9070 0.3214 0.3161 0.039 Uiso 1 1 calc R . .
C608 C 0.9064(3) 0.37897(17) 0.3111(2) 0.0365(13) Uani 1 1 d DU . .
O603 O 0.8799(2) 0.38050(13) 0.25578(17) 0.0456(10) Uani 1 1 d DU . .
C613 C 0.9183(3) 0.38267(13) 0.2279(2) 0.0362(12) Uani 1 1 d DU F .
C614 C 0.9847(3) 0.38480(17) 0.2501(2) 0.0410(12) Uani 1 1 d DU . .
H614 H 1.0075 0.3869 0.2875 0.049 Uiso 1 1 calc R . .
C615 C 1.0186(3) 0.3838(2) 0.2160(3) 0.0522(15) Uani 1 1 d DU F .
O604 O 1.0845(2) 0.38413(16) 0.2404(2) 0.0657(14) Uani 1 1 d DU . .
C619 C 1.1196(4) 0.3816(4) 0.2063(4) 0.072(3) Uani 0.840(12) 1 d PDU F 1
H19I H 1.1138 0.4050 0.1853 0.087 Uiso 0.840(12) 1 calc PR F 1
H19J H 1.1032 0.3601 0.1814 0.087 Uiso 0.840(12) 1 calc PR F 1
C620 C 1.1903(4) 0.3759(4) 0.2408(4) 0.080(3) Uani 0.840(12) 1 d PDU F 1
H20M H 1.1955 0.3518 0.2603 0.096 Uiso 0.840(12) 1 calc PR F 1
H20N H 1.2050 0.3965 0.2674 0.096 Uiso 0.840(12) 1 calc PR F 1
C621 C 1.2334(5) 0.3753(5) 0.2090(6) 0.115(5) Uani 0.840(12) 1 d PDU F 1
H21S H 1.2782 0.3693 0.2328 0.172 Uiso 0.840(12) 1 calc PR F 1
H21T H 1.2321 0.4000 0.1927 0.172 Uiso 0.840(12) 1 calc PR F 1
H21U H 1.2173 0.3560 0.1812 0.172 Uiso 0.840(12) 1 calc PR F 1
C19F C 1.124(2) 0.3894(19) 0.2109(18) 0.079(5) Uani 0.160(12) 1 d PDU F 2
H61E H 1.0966 0.3960 0.1737 0.095 Uiso 0.160(12) 1 calc PR F 2
H61F H 1.1475 0.3656 0.2108 0.095 Uiso 0.160(12) 1 calc PR F 2
C20F C 1.173(2) 0.4205(15) 0.236(2) 0.092(7) Uani 0.160(12) 1 d PDU F 2
H62A H 1.1908 0.4175 0.2748 0.110 Uiso 0.160(12) 1 calc PR F 2
H62B H 1.1498 0.4451 0.2271 0.110 Uiso 0.160(12) 1 calc PR F 2
C21F C 1.229(2) 0.421(2) 0.217(3) 0.112(12) Uani 0.160(12) 1 d PDU F 2
H62C H 1.2703 0.4173 0.2473 0.169 Uiso 0.160(12) 1 calc PR F 2
H62D H 1.2300 0.4456 0.2004 0.169 Uiso 0.160(12) 1 calc PR F 2
H62E H 1.2230 0.4010 0.1908 0.169 Uiso 0.160(12) 1 calc PR F 2
C616 C 0.9846(3) 0.3831(2) 0.1609(3) 0.0537(16) Uani 1 1 d DU . .
H616 H 1.0074 0.3834 0.1381 0.064 Uiso 1 1 calc R F .
C618 C 0.8830(3) 0.38086(18) 0.1724(2) 0.0428(13) Uani 1 1 d DU . .
H618 H 0.8369 0.3790 0.1579 0.051 Uiso 1 1 calc R F .
C617 C 0.9167(3) 0.38186(19) 0.1396(2) 0.0464(13) Uani 1 1 d DU F .
O605 O 0.8885(2) 0.38045(15) 0.08538(17) 0.0564(12) Uani 1 1 d DU . .
C622 C 0.8187(6) 0.3774(15) 0.0618(8) 0.046(4) Uani 0.53(8) 1 d PDU F 1
H62F H 0.7990 0.3969 0.0766 0.056 Uiso 0.53(8) 1 calc PR F 1
H62G H 0.8051 0.3523 0.0695 0.056 Uiso 0.53(8) 1 calc PR F 1
C623 C 0.7962(11) 0.3827(13) 0.0018(8) 0.056(5) Uani 0.53(8) 1 d PDU F 1
H62H H 0.8209 0.3658 -0.0122 0.067 Uiso 0.53(8) 1 calc PR F 1
H62I H 0.8039 0.4091 -0.0062 0.067 Uiso 0.53(8) 1 calc PR F 1
C624 C 0.7233(12) 0.3735(15) -0.0243(13) 0.073(9) Uani 0.53(8) 1 d PDU F 1
H62J H 0.7080 0.3767 -0.0629 0.109 Uiso 0.53(8) 1 calc PR F 1
H62K H 0.6992 0.3905 -0.0104 0.109 Uiso 0.53(8) 1 calc PR F 1
H62L H 0.7162 0.3473 -0.0163 0.109 Uiso 0.53(8) 1 calc PR F 1
C22F C 0.8200(8) 0.3734(19) 0.0604(9) 0.052(5) Uani 0.47(8) 1 d PDU F 2
H22W H 0.7959 0.3934 0.0702 0.063 Uiso 0.47(8) 1 calc PR F 2
H22$ H 0.8096 0.3489 0.0724 0.063 Uiso 0.47(8) 1 calc PR F 2
C23F C 0.7996(12) 0.3729(10) 0.0002(9) 0.049(5) Uani 0.47(8) 1 d PDU F 2
H23K H 0.8118 0.3485 -0.0110 0.059 Uiso 0.47(8) 1 calc PR F 2
H23L H 0.8217 0.3934 -0.0107 0.059 Uiso 0.47(8) 1 calc PR F 2
C24F C 0.7255(11) 0.3783(18) -0.0258(12) 0.062(7) Uani 0.47(8) 1 d PDU F 2
H24P H 0.7108 0.3760 -0.0644 0.092 Uiso 0.47(8) 1 calc PR F 2
H24Q H 0.7143 0.4034 -0.0170 0.092 Uiso 0.47(8) 1 calc PR F 2
H24R H 0.7043 0.3590 -0.0126 0.092 Uiso 0.47(8) 1 calc PR F 2
K1 K 0.21306(6) 0.74467(3) 0.12707(5) 0.0347(3) Uani 1 1 d U . .
K2 K 0.61126(7) 0.75660(4) 0.48033(5) 0.0406(3) Uani 1 1 d U . .
K3 K 0.67357(10) 0.49939(5) 0.13041(6) 0.0598(4) Uani 1 1 d U . .
K4 K 0.64139(7) 0.50930(4) 0.49409(5) 0.0436(3) Uani 1 1 d U . .
O1Z O 0.6754(2) 0.80897(11) 0.54973(18) 0.0529(11) Uani 1 1 d DU . .
N1Z N 0.6558(3) 0.87053(11) 0.5576(3) 0.0472(12) Uani 1 1 d DU . .
C1Z C 0.6921(3) 0.84208(15) 0.5551(2) 0.0398(12) Uani 1 1 d DU . .
H1Z H 0.7347 0.8477 0.5577 0.048 Uiso 1 1 calc R . .
C2Z C 0.6787(5) 0.90931(18) 0.5651(4) 0.095(3) Uani 1 1 d DU . .
H2Z1 H 0.6445 0.9258 0.5669 0.143 Uiso 0.50 1 calc PR . .
H2Z2 H 0.6897 0.9170 0.5353 0.143 Uiso 0.50 1 calc PR . .
H2Z3 H 0.7173 0.9113 0.5983 0.143 Uiso 0.50 1 calc PR . .
H2Z4 H 0.7232 0.9103 0.5668 0.143 Uiso 0.50 1 calc PR . .
H2Z5 H 0.6780 0.9191 0.5984 0.143 Uiso 0.50 1 calc PR . .
H2Z6 H 0.6503 0.9247 0.5353 0.143 Uiso 0.50 1 calc PR . .
C3Z C 0.5911(3) 0.8638(3) 0.5554(4) 0.092(3) Uani 1 1 d DU . .
H3Z1 H 0.5712 0.8878 0.5584 0.138 Uiso 0.50 1 calc PR . .
H3Z2 H 0.5936 0.8472 0.5848 0.138 Uiso 0.50 1 calc PR . .
H3Z3 H 0.5646 0.8517 0.5216 0.138 Uiso 0.50 1 calc PR . .
H3Z4 H 0.5818 0.8367 0.5515 0.138 Uiso 0.50 1 calc PR . .
H3Z5 H 0.5593 0.8773 0.5251 0.138 Uiso 0.50 1 calc PR . .
H3Z6 H 0.5883 0.8728 0.5883 0.138 Uiso 0.50 1 calc PR . .
O1Y O 0.5855(2) 0.73824(13) 0.56788(19) 0.0512(10) Uani 1 1 d DU . .
N1Y N 0.5324(3) 0.76178(16) 0.6168(2) 0.0588(14) Uani 1 1 d DU . .
C1Y C 0.5451(3) 0.75963(18) 0.5731(3) 0.0478(13) Uani 1 1 d DU . .
H1Y H 0.5213 0.7756 0.5441 0.057 Uiso 1 1 calc R . .
C2Y C 0.4875(5) 0.7901(3) 0.6202(4) 0.092(3) Uani 1 1 d DU . .
H2Y1 H 0.4832 0.7879 0.6543 0.138 Uiso 0.50 1 calc PR . .
H2Y2 H 0.4449 0.7864 0.5912 0.138 Uiso 0.50 1 calc PR . .
H2Y3 H 0.5040 0.8153 0.6173 0.138 Uiso 0.50 1 calc PR . .
H2Y4 H 0.4715 0.8052 0.5875 0.138 Uiso 0.50 1 calc PR . .
H2Y5 H 0.5098 0.8066 0.6507 0.138 Uiso 0.50 1 calc PR . .
H2Y6 H 0.4508 0.7778 0.6245 0.138 Uiso 0.50 1 calc PR . .
C3Y C 0.5686(5) 0.7399(3) 0.6629(4) 0.086(3) Uani 1 1 d DU . .
H3Y1 H 0.5527 0.7451 0.6908 0.129 Uiso 0.50 1 calc PR . .
H3Y2 H 0.6147 0.7466 0.6757 0.129 Uiso 0.50 1 calc PR . .
H3Y3 H 0.5632 0.7130 0.6539 0.129 Uiso 0.50 1 calc PR . .
H3Y4 H 0.6011 0.7247 0.6561 0.129 Uiso 0.50 1 calc PR . .
H3Y5 H 0.5390 0.7232 0.6713 0.129 Uiso 0.50 1 calc PR . .
H3Y6 H 0.5905 0.7568 0.6930 0.129 Uiso 0.50 1 calc PR . .
O1X O 0.6468(3) 0.80903(15) 0.4201(2) 0.0690(13) Uani 1 1 d DU . .
N1X N 0.6427(3) 0.87251(16) 0.4061(2) 0.0572(15) Uani 1 1 d DU . .
C1X C 0.6239(3) 0.84090(19) 0.4216(3) 0.0591(16) Uani 1 1 d DU . .
H1X H 0.5905 0.8426 0.4347 0.071 Uiso 1 1 calc R . .
C2X C 0.6908(5) 0.8737(3) 0.3850(5) 0.098(3) Uani 1 1 d DU . .
H2X1 H 0.6961 0.8998 0.3754 0.146 Uiso 0.50 1 calc PR . .
H2X2 H 0.6776 0.8578 0.3533 0.146 Uiso 0.50 1 calc PR . .
H2X3 H 0.7320 0.8645 0.4116 0.146 Uiso 0.50 1 calc PR . .
H2X4 H 0.7077 0.8483 0.3848 0.146 Uiso 0.50 1 calc PR . .
H2X5 H 0.7262 0.8903 0.4069 0.146 Uiso 0.50 1 calc PR . .
H2X6 H 0.6718 0.8835 0.3486 0.146 Uiso 0.50 1 calc PR . .
C3X C 0.6153(5) 0.9096(2) 0.4104(5) 0.094(3) Uani 1 1 d DU . .
H3X1 H 0.6338 0.9291 0.3950 0.142 Uiso 0.50 1 calc PR . .
H3X2 H 0.6260 0.9154 0.4479 0.142 Uiso 0.50 1 calc PR . .
H3X3 H 0.5680 0.9091 0.3912 0.142 Uiso 0.50 1 calc PR . .
H3X4 H 0.5847 0.9066 0.4277 0.142 Uiso 0.50 1 calc PR . .
H3X5 H 0.5925 0.9203 0.3749 0.142 Uiso 0.50 1 calc PR . .
H3X6 H 0.6505 0.9267 0.4316 0.142 Uiso 0.50 1 calc PR . .
O1W O 0.7392(2) 0.72815(13) 0.54100(17) 0.0503(10) Uani 1 1 d DU . .
N1W N 0.7824(3) 0.75881(18) 0.4896(2) 0.0643(15) Uani 1 1 d DU . .
C1W C 0.7731(3) 0.75337(19) 0.5335(2) 0.0494(12) Uani 1 1 d DU . .
H1W H 0.7943 0.7702 0.5620 0.059 Uiso 1 1 calc R . .
C2W C 0.8181(5) 0.7914(3) 0.4830(4) 0.088(3) Uani 1 1 d DU . .
H2W1 H 0.8195 0.7906 0.4477 0.132 Uiso 0.50 1 calc PR . .
H2W2 H 0.8624 0.7909 0.5103 0.132 Uiso 0.50 1 calc PR . .
H2W3 H 0.7963 0.8145 0.4866 0.132 Uiso 0.50 1 calc PR . .
H2W4 H 0.8327 0.8068 0.5153 0.132 Uiso 0.50 1 calc PR . .
H2W5 H 0.7897 0.8065 0.4528 0.132 Uiso 0.50 1 calc PR . .
H2W6 H 0.8559 0.7828 0.4765 0.132 Uiso 0.50 1 calc PR . .
C3W C 0.7521(5) 0.7351(2) 0.4434(3) 0.086(3) Uani 1 1 d DU . .
H3W1 H 0.7648 0.7438 0.4148 0.130 Uiso 0.50 1 calc PR . .
H3W2 H 0.7048 0.7365 0.4315 0.130 Uiso 0.50 1 calc PR . .
H3W3 H 0.7663 0.7089 0.4525 0.130 Uiso 0.50 1 calc PR . .
H3W4 H 0.7258 0.7157 0.4510 0.130 Uiso 0.50 1 calc PR . .
H3W5 H 0.7858 0.7230 0.4344 0.130 Uiso 0.50 1 calc PR . .
H3W6 H 0.7243 0.7505 0.4134 0.130 Uiso 0.50 1 calc PR . .
O1V O 0.7557(3) 0.5299(2) 0.5687(3) 0.120(3) Uani 1 1 d DU . .
N1V N 0.8597(3) 0.52279(19) 0.6182(3) 0.0667(16) Uani 1 1 d DU . .
C1V C 0.8015(4) 0.5297(2) 0.6124(4) 0.087(2) Uani 1 1 d DU . .
H1V H 0.7930 0.5350 0.6431 0.104 Uiso 1 1 calc R . .
C2V C 0.8801(6) 0.5122(4) 0.5765(4) 0.120(4) Uani 1 1 d DU . .
H2V1 H 0.9275 0.5098 0.5910 0.180 Uiso 0.50 1 calc PR . .
H2V2 H 0.8665 0.5317 0.5488 0.180 Uiso 0.50 1 calc PR . .
H2V3 H 0.8602 0.4881 0.5612 0.180 Uiso 0.50 1 calc PR . .
H2V4 H 0.8419 0.5099 0.5430 0.180 Uiso 0.50 1 calc PR . .
H2V5 H 0.9030 0.4880 0.5852 0.180 Uiso 0.50 1 calc PR . .
H2V6 H 0.9093 0.5316 0.5728 0.180 Uiso 0.50 1 calc PR . .
C3V C 0.9134(6) 0.5215(3) 0.6715(4) 0.119(4) Uani 1 1 d DU . .
H3V1 H 0.9547 0.5175 0.6678 0.178 Uiso 0.50 1 calc PR . .
H3V2 H 0.9058 0.5008 0.6921 0.178 Uiso 0.50 1 calc PR . .
H3V3 H 0.9151 0.5455 0.6899 0.178 Uiso 0.50 1 calc PR . .
H3V4 H 0.8957 0.5251 0.6988 0.178 Uiso 0.50 1 calc PR . .
H3V5 H 0.9446 0.5417 0.6744 0.178 Uiso 0.50 1 calc PR . .
H3V6 H 0.9353 0.4970 0.6767 0.178 Uiso 0.50 1 calc PR . .
O1U O 0.6126(4) 0.54602(16) 0.0409(2) 0.0927(19) Uani 1 1 d DU . .
N1U N 0.5719(4) 0.60474(17) 0.0160(2) 0.076(2) Uani 1 1 d DU . .
C1U C 0.5909(5) 0.5760(2) 0.0511(3) 0.087(2) Uani 1 1 d DU . .
H1U H 0.5876 0.5788 0.0845 0.105 Uiso 1 1 calc R . .
C2U C 0.5766(6) 0.6029(3) -0.0347(3) 0.093(3) Uani 1 1 d DU . .
H2U1 H 0.5591 0.6261 -0.0546 0.140 Uiso 0.50 1 calc PR . .
H2U2 H 0.5518 0.5812 -0.0546 0.140 Uiso 0.50 1 calc PR . .
H2U3 H 0.6223 0.6001 -0.0294 0.140 Uiso 0.50 1 calc PR . .
H2U4 H 0.5964 0.5788 -0.0378 0.140 Uiso 0.50 1 calc PR . .
H2U5 H 0.6037 0.6237 -0.0378 0.140 Uiso 0.50 1 calc PR . .
H2U6 H 0.5331 0.6048 -0.0630 0.140 Uiso 0.50 1 calc PR . .
C3U C 0.5498(5) 0.6393(2) 0.0306(3) 0.068(2) Uani 1 1 d DU . .
H3U1 H 0.5357 0.6567 0.0003 0.102 Uiso 0.50 1 calc PR . .
H3U2 H 0.5853 0.6508 0.0606 0.102 Uiso 0.50 1 calc PR . .
H3U3 H 0.5132 0.6341 0.0407 0.102 Uiso 0.50 1 calc PR . .
H3U4 H 0.5538 0.6377 0.0675 0.102 Uiso 0.50 1 calc PR . .
H3U5 H 0.5042 0.6436 0.0072 0.102 Uiso 0.50 1 calc PR . .
H3U6 H 0.5762 0.6603 0.0270 0.102 Uiso 0.50 1 calc PR . .
O1T O 0.7748(3) 0.54981(16) 0.1454(3) 0.0987(18) Uani 1 1 d DU . .
N1T N 0.7449(4) 0.60859(18) 0.1096(3) 0.074(2) Uani 1 1 d DU . .
C1T C 0.7704(5) 0.5745(2) 0.1101(4) 0.101(3) Uani 1 1 d DU . .
H1T H 0.7857 0.5684 0.0833 0.121 Uiso 1 1 calc R . .
C2T C 0.7260(6) 0.6191(3) 0.1525(4) 0.102(4) Uani 1 1 d DU . .
H2T1 H 0.7099 0.6452 0.1473 0.153 Uiso 0.50 1 calc PR . .
H2T2 H 0.7636 0.6172 0.1864 0.153 Uiso 0.50 1 calc PR . .
H2T3 H 0.6916 0.6022 0.1529 0.153 Uiso 0.50 1 calc PR . .
H2T4 H 0.7335 0.5979 0.1771 0.153 Uiso 0.50 1 calc PR . .
H2T5 H 0.6798 0.6258 0.1380 0.153 Uiso 0.50 1 calc PR . .
H2T6 H 0.7518 0.6408 0.1715 0.153 Uiso 0.50 1 calc PR . .
C3T C 0.7471(5) 0.6370(3) 0.0734(3) 0.077(2) Uani 1 1 d DU . .
H3T1 H 0.7286 0.6605 0.0803 0.116 Uiso 0.50 1 calc PR . .
H3T2 H 0.7218 0.6287 0.0369 0.116 Uiso 0.50 1 calc PR . .
H3T3 H 0.7923 0.6413 0.0781 0.116 Uiso 0.50 1 calc PR . .
H3T4 H 0.7665 0.6265 0.0499 0.116 Uiso 0.50 1 calc PR . .
H3T5 H 0.7733 0.6583 0.0933 0.116 Uiso 0.50 1 calc PR . .
H3T6 H 0.7028 0.6457 0.0521 0.116 Uiso 0.50 1 calc PR . .
O1S O 0.1772(2) 0.69126(14) 0.18286(19) 0.0564(12) Uani 1 1 d DU . .
N1S N 0.1744(3) 0.63099(15) 0.2094(2) 0.0483(13) Uani 1 1 d DU . .
C1S C 0.1958(3) 0.65816(19) 0.1878(2) 0.0478(14) Uani 1 1 d DU . .
H1S H 0.2282 0.6518 0.1750 0.057 Uiso 1 1 calc R . .
C2S C 0.1271(4) 0.6391(2) 0.2312(3) 0.068(2) Uani 1 1 d DU . .
H2S1 H 0.1169 0.6159 0.2459 0.101 Uiso 0.50 1 calc PR . .
H2S2 H 0.0876 0.6489 0.2032 0.101 Uiso 0.50 1 calc PR . .
H2S3 H 0.1446 0.6579 0.2595 0.101 Uiso 0.50 1 calc PR . .
H2S4 H 0.1158 0.6659 0.2265 0.101 Uiso 0.50 1 calc PR . .
H2S5 H 0.1452 0.6329 0.2691 0.101 Uiso 0.50 1 calc PR . .
H2S6 H 0.0881 0.6239 0.2129 0.101 Uiso 0.50 1 calc PR . .
C3S C 0.1960(4) 0.5923(2) 0.2113(4) 0.069(2) Uani 1 1 d DU . .
H3S1 H 0.1748 0.5767 0.2292 0.104 Uiso 0.50 1 calc PR . .
H3S2 H 0.2432 0.5912 0.2308 0.104 Uiso 0.50 1 calc PR . .
H3S3 H 0.1847 0.5830 0.1750 0.104 Uiso 0.50 1 calc PR . .
H3S4 H 0.2270 0.5906 0.1942 0.104 Uiso 0.50 1 calc PR . .
H3S5 H 0.1586 0.5761 0.1926 0.104 Uiso 0.50 1 calc PR . .
H3S6 H 0.2171 0.5842 0.2484 0.104 Uiso 0.50 1 calc PR . .
O1R O 0.9786(7) 0.7749(4) 0.4452(6) 0.129(5) Uani 0.584(6) 1 d PDU B 1
N1R N 1.0674(6) 0.7656(3) 0.5228(5) 0.086(3) Uani 0.584(6) 1 d PDU B 1
C1R C 1.0385(8) 0.7739(4) 0.4714(5) 0.096(4) Uani 0.584(6) 1 d PDU B 1
H1R H 1.0658 0.7794 0.4531 0.115 Uiso 0.584(6) 1 calc PR B 1
C2R C 1.0312(9) 0.7566(5) 0.5551(7) 0.117(6) Uani 0.584(6) 1 d PDU B 1
H2R1 H 1.0616 0.7525 0.5919 0.175 Uiso 0.292(3) 1 calc PR B 1
H2R2 H 1.0057 0.7337 0.5415 0.175 Uiso 0.292(3) 1 calc PR B 1
H2R3 H 1.0020 0.7776 0.5537 0.175 Uiso 0.292(3) 1 calc PR B 1
H2R4 H 0.9846 0.7566 0.5328 0.175 Uiso 0.292(3) 1 calc PR B 1
H2R5 H 1.0405 0.7755 0.5832 0.175 Uiso 0.292(3) 1 calc PR B 1
H2R6 H 1.0442 0.7316 0.5710 0.175 Uiso 0.292(3) 1 calc PR B 1
C3R C 1.1370(6) 0.7668(5) 0.5469(7) 0.105(5) Uani 0.584(6) 1 d PDU B 1
H3R1 H 1.1517 0.7617 0.5851 0.158 Uiso 0.292(3) 1 calc PR B 1
H3R2 H 1.1521 0.7919 0.5416 0.158 Uiso 0.292(3) 1 calc PR B 1
H3R3 H 1.1549 0.7477 0.5306 0.158 Uiso 0.292(3) 1 calc PR B 1
H3R4 H 1.1541 0.7724 0.5198 0.158 Uiso 0.292(3) 1 calc PR B 1
H3R5 H 1.1537 0.7423 0.5632 0.158 Uiso 0.292(3) 1 calc PR B 1
H3R6 H 1.1509 0.7865 0.5743 0.158 Uiso 0.292(3) 1 calc PR B 1
N1O N 1.0038(11) 0.7393(6) 0.2864(9) 0.145(5) Uani 0.416(6) 1 d PDU B 2
O1O O 0.9270(11) 0.7364(7) 0.2032(10) 0.145(5) Uani 0.416(6) 1 d PDU B 2
C1O C 0.9445(11) 0.7459(7) 0.2512(10) 0.145(5) Uani 0.416(6) 1 d PDU B 2
H1O H 0.9141 0.7581 0.2623 0.174 Uiso 0.416(6) 1 calc PR B 2
C2O C 1.0274(14) 0.7493(10) 0.3405(10) 0.145(5) Uani 0.416(6) 1 d PDU B 2
H2O1 H 1.0722 0.7404 0.3584 0.217 Uiso 0.208(3) 1 calc PR B 2
H2O2 H 1.0001 0.7378 0.3569 0.217 Uiso 0.208(3) 1 calc PR B 2
H2O3 H 1.0264 0.7769 0.3436 0.217 Uiso 0.208(3) 1 calc PR B 2
H2O4 H 0.9936 0.7630 0.3475 0.217 Uiso 0.208(3) 1 calc PR B 2
H2O5 H 1.0657 0.7656 0.3491 0.217 Uiso 0.208(3) 1 calc PR B 2
H2O6 H 1.0394 0.7265 0.3624 0.217 Uiso 0.208(3) 1 calc PR B 2
C3O C 1.0534(12) 0.7203(10) 0.2739(14) 0.145(5) Uani 0.416(6) 1 d PDU B 2
H3O1 H 1.0929 0.7175 0.3062 0.217 Uiso 0.208(3) 1 calc PR B 2
H3O2 H 1.0632 0.7352 0.2478 0.217 Uiso 0.208(3) 1 calc PR B 2
H3O3 H 1.0376 0.6953 0.2590 0.217 Uiso 0.208(3) 1 calc PR B 2
H3O4 H 1.0363 0.7145 0.2358 0.217 Uiso 0.208(3) 1 calc PR B 2
H3O5 H 1.0659 0.6968 0.2942 0.217 Uiso 0.208(3) 1 calc PR B 2
H3O6 H 1.0915 0.7367 0.2830 0.217 Uiso 0.208(3) 1 calc PR B 2
O1Q O 0.6148(6) 0.4426(3) 0.0656(6) 0.044(2) Uani 0.614(9) 1 d PDU . 1
N1Q N 0.6279(6) 0.3786(3) 0.0640(4) 0.048(3) Uani 0.614(9) 1 d PDU . 1
C1Q C 0.6400(4) 0.4118(2) 0.0863(4) 0.042(2) Uani 0.614(9) 1 d PDU . 1
H1Q H 0.6711 0.4129 0.1219 0.050 Uiso 0.614(9) 1 calc PR . 1
C2Q C 0.6592(6) 0.3447(3) 0.0921(4) 0.056(3) Uani 0.614(9) 1 d PDU . 1
H2Q1 H 0.6436 0.3228 0.0686 0.084 Uiso 0.307(5) 1 calc PR . 1
H2Q2 H 0.6487 0.3413 0.1234 0.084 Uiso 0.307(5) 1 calc PR . 1
H2Q3 H 0.7064 0.3470 0.1034 0.084 Uiso 0.307(5) 1 calc PR . 1
H2Q4 H 0.6888 0.3512 0.1283 0.084 Uiso 0.307(5) 1 calc PR . 1
H2Q5 H 0.6837 0.3328 0.0735 0.084 Uiso 0.307(5) 1 calc PR . 1
H2Q6 H 0.6261 0.3271 0.0935 0.084 Uiso 0.307(5) 1 calc PR . 1
C3Q C 0.5821(5) 0.3736(3) 0.0092(3) 0.046(3) Uani 0.614(9) 1 d PDU . 1
H3Q1 H 0.5798 0.3468 -0.0003 0.069 Uiso 0.307(5) 1 calc PR . 1
H3Q2 H 0.5966 0.3882 -0.0144 0.069 Uiso 0.307(5) 1 calc PR . 1
H3Q3 H 0.5389 0.3823 0.0055 0.069 Uiso 0.307(5) 1 calc PR . 1
H3Q4 H 0.5638 0.3981 -0.0059 0.069 Uiso 0.307(5) 1 calc PR . 1
H3Q5 H 0.5470 0.3566 0.0083 0.069 Uiso 0.307(5) 1 calc PR . 1
H3Q6 H 0.6047 0.3625 -0.0116 0.069 Uiso 0.307(5) 1 calc PR . 1
O1P O 0.6271(11) 0.4409(5) 0.0590(10) 0.050(4) Uani 0.386(9) 1 d PDU . 2
N1P N 0.6222(9) 0.3772(4) 0.0582(6) 0.051(4) Uani 0.386(9) 1 d PDU . 2
C1P C 0.6151(7) 0.4105(4) 0.0348(6) 0.051(3) Uani 0.386(9) 1 d PDU . 2
H1P H 0.5998 0.4111 -0.0029 0.061 Uiso 0.386(9) 1 calc PR . 2
C2P C 0.6454(11) 0.3730(5) 0.1149(5) 0.064(5) Uani 0.386(9) 1 d PDU . 2
H2P1 H 0.6466 0.3462 0.1239 0.096 Uiso 0.193(5) 1 calc PR . 2
H2P2 H 0.6161 0.3864 0.1279 0.096 Uiso 0.193(5) 1 calc PR . 2
H2P3 H 0.6892 0.3837 0.1316 0.096 Uiso 0.193(5) 1 calc PR . 2
H2P4 H 0.6547 0.3980 0.1317 0.096 Uiso 0.193(5) 1 calc PR . 2
H2P5 H 0.6851 0.3578 0.1277 0.096 Uiso 0.193(5) 1 calc PR . 2
H2P6 H 0.6121 0.3605 0.1240 0.096 Uiso 0.193(5) 1 calc PR . 2
C3P C 0.6071(10) 0.3425(4) 0.0274(7) 0.062(5) Uani 0.386(9) 1 d PDU . 2
H3P1 H 0.6147 0.3208 0.0514 0.093 Uiso 0.193(5) 1 calc PR . 2
H3P2 H 0.6350 0.3404 0.0075 0.093 Uiso 0.193(5) 1 calc PR . 2
H3P3 H 0.5615 0.3428 0.0026 0.093 Uiso 0.193(5) 1 calc PR . 2
H3P4 H 0.5928 0.3485 -0.0104 0.093 Uiso 0.193(5) 1 calc PR . 2
H3P5 H 0.5725 0.3290 0.0335 0.093 Uiso 0.193(5) 1 calc PR . 2
H3P6 H 0.6460 0.3266 0.0384 0.093 Uiso 0.193(5) 1 calc PR . 2
C4E C 0.1007(10) 0.5051(7) 0.4410(6) 0.130(7) Uani 0.620(8) 1 d PDU C 1
H4E1 H 0.0755 0.5074 0.4631 0.195 Uiso 0.620(8) 1 calc PR C 1
H4E2 H 0.1268 0.5280 0.4447 0.195 Uiso 0.620(8) 1 calc PR C 1
H4E3 H 0.1296 0.4832 0.4525 0.195 Uiso 0.620(8) 1 calc PR C 1
C3E C 0.0542(8) 0.5001(5) 0.3825(6) 0.111(5) Uani 0.620(8) 1 d PDU C 1
H3E1 H 0.0277 0.4770 0.3782 0.133 Uiso 0.620(8) 1 calc PR C 1
H3E2 H 0.0246 0.5220 0.3704 0.133 Uiso 0.620(8) 1 calc PR C 1
O1E O 0.0939(5) 0.4972(3) 0.3523(4) 0.092(3) Uani 0.620(8) 1 d PDU C 1
C1E C 0.0554(8) 0.4931(5) 0.2983(5) 0.103(5) Uani 0.620(8) 1 d PDU C 1
H1E1 H 0.0278 0.5156 0.2844 0.123 Uiso 0.620(8) 1 calc PR C 1
H1E2 H 0.0271 0.4706 0.2920 0.123 Uiso 0.620(8) 1 calc PR C 1
C2E C 0.1049(9) 0.4883(6) 0.2709(6) 0.114(6) Uani 0.620(8) 1 d PDU C 1
H2E1 H 0.0810 0.4837 0.2329 0.171 Uiso 0.620(8) 1 calc PR C 1
H2E2 H 0.1337 0.4669 0.2869 0.171 Uiso 0.620(8) 1 calc PR C 1
H2E3 H 0.1308 0.5113 0.2759 0.171 Uiso 0.620(8) 1 calc PR C 1
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'
K K 0.2009 0.2494 '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
N101 Co1 N201 118.5(2) . . ?
N101 Co1 N301 115.5(2) . . ?
N201 Co1 N301 123.5(2) . . ?
N101 Co1 N1 84.89(19) . . ?
N201 Co1 N1 84.39(19) . . ?
N301 Co1 N1 84.8(2) . . ?
C201 N1 C101 112.8(5) . . ?
C201 N1 C301 112.8(5) . . ?
C101 N1 C301 113.8(5) . . ?
C201 N1 Co1 105.7(3) . . ?
C101 N1 Co1 105.2(3) . . ?
C301 N1 Co1 105.6(3) . . ?
N1 C101 C102 111.0(5) . . ?
N1 C101 H10C 109.4 . . ?
C102 C101 H10C 109.4 . . ?
N1 C101 H10D 109.4 . . ?
C102 C101 H10D 109.4 . . ?
H10C C101 H10D 108.0 . . ?
N101 C102 C101 107.4(4) . . ?
N101 C102 H10A 110.2 . . ?
C101 C102 H10A 110.2 . . ?
N101 C102 H10B 110.2 . . ?
C101 C102 H10B 110.2 . . ?
H10A C102 H10B 108.5 . . ?
C103 N101 C102 116.6(5) . . ?
C103 N101 Co1 131.2(4) . . ?
C102 N101 Co1 109.8(4) . . ?
C103 O101 K1 129.3(4) . . ?
O101 C103 N101 126.0(5) . . ?
O101 C103 C104 117.1(5) . . ?
N101 C103 C104 116.8(4) . . ?
N1 C201 C202 110.5(5) . . ?
N1 C201 H20A 109.5 . . ?
C202 C201 H20A 109.5 . . ?
N1 C201 H20B 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
N201 C202 C201 107.6(5) . . ?
N201 C202 H20C 110.2 . . ?
C201 C202 H20C 110.2 . . ?
N201 C202 H20D 110.2 . . ?
C201 C202 H20D 110.2 . . ?
H20C C202 H20D 108.5 . . ?
C203 N201 C202 117.4(5) . . ?
C203 N201 Co1 132.0(4) . . ?
C202 N201 Co1 109.5(4) . . ?
C203 O201 K2 136.1(4) . . ?
O201 C203 N201 126.6(5) . . ?
O201 C203 C204 119.0(5) . . ?
N201 C203 C204 114.4(5) . . ?
N1 C301 C302 111.5(5) . . ?
N1 C301 H30C 109.3 . . ?
C302 C301 H30C 109.3 . . ?
N1 C301 H30D 109.3 . . ?
C302 C301 H30D 109.3 . . ?
H30C C301 H30D 108.0 . . ?
N301 C302 C301 108.2(5) . . ?
N301 C302 H30A 110.1 . . ?
C301 C302 H30A 110.1 . . ?
N301 C302 H30B 110.1 . . ?
C301 C302 H30B 110.1 . . ?
H30A C302 H30B 108.4 . . ?
C303 N301 C302 117.6(5) . . ?
C303 N301 Co1 133.4(4) . . ?
C302 N301 Co1 108.7(4) . . ?
O301 C303 N301 126.3(6) . . ?
O301 C303 C304 116.2(5) . . ?
N301 C303 C304 117.3(5) . . ?
N202 Co2 N302 117.8(2) . . ?
N202 Co2 N102 121.3(2) . . ?
N302 Co2 N102 118.1(2) . . ?
N202 Co2 N2 84.6(2) . . ?
N302 Co2 N2 84.4(2) . . ?
N102 Co2 N2 84.2(2) . . ?
C311 N2 C211 112.0(5) . . ?
C311 N2 C111 113.9(5) . . ?
C211 N2 C111 112.7(5) . . ?
C311 N2 Co2 105.7(4) . . ?
C211 N2 Co2 105.7(4) . . ?
C111 N2 Co2 106.1(3) . . ?
N2 C111 C112 111.1(5) . . ?
N2 C111 H11C 109.4 . . ?
C112 C111 H11C 109.4 . . ?
N2 C111 H11D 109.4 . . ?
C112 C111 H11D 109.4 . . ?
H11C C111 H11D 108.0 . . ?
N102 C112 C111 108.2(5) . . ?
N102 C112 H11E 110.1 . . ?
C111 C112 H11E 110.1 . . ?
N102 C112 H11F 110.1 . . ?
C111 C112 H11F 110.1 . . ?
H11E C112 H11F 108.4 . . ?
C110 N102 C112 116.9(5) . . ?
C110 N102 Co2 128.8(4) . . ?
C112 N102 Co2 111.5(4) . . ?
O102 C110 N102 126.9(5) . . ?
O102 C110 C106 119.0(5) . . ?
N102 C110 C106 114.1(5) . . ?
N2 C211 C212 110.6(5) . . ?
N2 C211 H21A 109.5 . . ?
C212 C211 H21A 109.5 . . ?
N2 C211 H21B 109.5 . . ?
C212 C211 H21B 109.5 . . ?
H21A C211 H21B 108.1 . . ?
N202 C212 C211 107.4(6) . . ?
N202 C212 H21C 110.2 . . ?
C211 C212 H21C 110.2 . . ?
N202 C212 H21D 110.2 . . ?
C211 C212 H21D 110.2 . . ?
H21C C212 H21D 108.5 . . ?
C210 N202 C212 114.9(5) . . ?
C210 N202 Co2 133.9(4) . . ?
C212 N202 Co2 109.6(4) . . ?
C210 O202 K4 132.9(4) . . ?
O202 C210 N202 126.1(5) . . ?
O202 C210 C206 118.1(5) . . ?
N202 C210 C206 115.7(5) . . ?
N2 C311 C312 111.5(5) . . ?
N2 C311 H31C 109.3 . . ?
C312 C311 H31C 109.3 . . ?
N2 C311 H31D 109.3 . . ?
C312 C311 H31D 109.3 . . ?
H31C C311 H31D 108.0 . . ?
N302 C312 C311 107.9(5) . . ?
N302 C312 H31E 110.1 . . ?
C311 C312 H31E 110.1 . . ?
N302 C312 H31F 110.1 . . ?
C311 C312 H31F 110.1 . . ?
H31E C312 H31F 108.4 . . ?
C310 N302 C312 116.1(5) . . ?
C310 N302 Co2 132.1(4) . . ?
C312 N302 Co2 109.9(4) . . ?
C310 O302 K3 146.0(4) . . ?
O302 C310 N302 124.8(6) . . ?
O302 C310 C306 118.6(6) . . ?
N302 C310 C306 116.5(5) . . ?
C109 C104 C105 119.2(5) . . ?
C109 C104 C103 121.4(5) . . ?
C105 C104 C103 119.4(5) . . ?
C106 C105 C104 119.7(5) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C107 C106 C105 119.4(5) . . ?
C107 C106 C110 119.9(5) . . ?
C105 C106 C110 120.6(5) . . ?
C106 C107 C108 121.0(5) . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
C104 C109 C108 121.0(5) . . ?
C104 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
O103 C108 C107 121.3(5) . . ?
O103 C108 C109 119.5(5) . . ?
C107 C108 C109 119.3(5) . . ?
C113 O103 C108 117.1(4) . . ?
O103 C113 C114 121.3(4) . . ?
O103 C113 C18A 116.0(6) . . ?
C114 C113 C18A 117.7(7) . . ?
O103 C113 C14A 122.4(6) . . ?
C114 C113 C14A 24.1(5) . . ?
C18A C113 C14A 121.6(8) . . ?
O103 C113 C118 117.5(5) . . ?
C114 C113 C118 121.2(5) . . ?
C18A C113 C118 25.1(6) . . ?
C14A C113 C118 113.4(7) . . ?
C115 C114 C113 119.0(6) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 O104 115.7(5) . . ?
C114 C115 C116 121.9(6) . . ?
O104 C115 C116 122.4(6) . . ?
C115 O104 C119 118.4(6) . . ?
O104 C119 C120 107.7(7) . . ?
O104 C119 H11A 110.2 . . ?
C120 C119 H11A 110.2 . . ?
O104 C119 H11B 110.2 . . ?
C120 C119 H11B 110.2 . . ?
H11A C119 H11B 108.5 . . ?
C119 C120 C121 113.1(9) . . ?
C119 C120 H12A 109.0 . . ?
C121 C120 H12A 109.0 . . ?
C119 C120 H12B 109.0 . . ?
C121 C120 H12B 109.0 . . ?
H12A C120 H12B 107.8 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C115 C116 C117 118.9(6) . . ?
C115 C116 H116 120.6 . . ?
C117 C116 H116 120.6 . . ?
C117 C118 C113 117.5(6) . . ?
C117 C118 H118 121.3 . . ?
C113 C118 H118 121.3 . . ?
C116 C117 O105 116.6(6) . . ?
C116 C117 C118 121.2(6) . . ?
O105 C117 C118 122.1(6) . . ?
C117 O105 C122 120.4(5) . . ?
O105 C122 C123 107.4(6) . . ?
O105 C122 H12F 110.2 . . ?
C123 C122 H12F 110.2 . . ?
O105 C122 H12G 110.2 . . ?
C123 C122 H12G 110.2 . . ?
H12F C122 H12G 108.5 . . ?
C122 C123 C124 111.3(7) . . ?
C122 C123 H12H 109.4 . . ?
C124 C123 H12H 109.4 . . ?
C122 C123 H12I 109.4 . . ?
C124 C123 H12I 109.4 . . ?
H12H C123 H12I 108.0 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C15A C14A C113 119.9(10) . . ?
C15A C14A H14A 120.0 . . ?
C113 C14A H14A 120.0 . . ?
C14A C15A O04A 116.3(11) . . ?
C15A O04A C19A 117.6(14) . . ?
O04A C19A C20A 107.1(15) . . ?
O04A C19A H19A 110.3 . . ?
C20A C19A H19A 110.3 . . ?
O04A C19A H19B 110.3 . . ?
C20A C19A H19B 110.3 . . ?
H19A C19A H19B 108.5 . . ?
C19A C20A C21A 113.8(17) . . ?
C19A C20A H20E 108.8 . . ?
C21A C20A H20E 108.8 . . ?
C19A C20A H20F 108.8 . . ?
C21A C20A H20F 108.8 . . ?
H20E C20A H20F 107.7 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C21A H21G 109.5 . . ?
H21E C21A H21G 109.5 . . ?
H21F C21A H21G 109.5 . . ?
C113 C18A C17A 116.5(10) . . ?
C113 C18A H18A 121.8 . . ?
C17A C18A H18A 121.8 . . ?
O05A C17A C18A 116.5(9) . . ?
C17A O05A C22A 120.7(11) . . ?
O05A C22A C23A 106.0(12) . . ?
O05A C22A H22A 110.5 . . ?
C23A C22A H22A 110.5 . . ?
O05A C22A H22B 110.5 . . ?
C23A C22A H22B 110.5 . . ?
H22A C22A H22B 108.7 . . ?
C22A C23A C24A 110.2(14) . . ?
C22A C23A H23A 109.6 . . ?
C24A C23A H23A 109.6 . . ?
C22A C23A H23B 109.6 . . ?
C24A C23A H23B 109.6 . . ?
H23A C23A H23B 108.1 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C209 C204 C205 120.0(5) . . ?
C209 C204 C203 119.3(5) . . ?
C205 C204 C203 120.8(5) . . ?
C206 C205 C204 119.3(6) . . ?
C206 C205 H205 120.4 . . ?
C204 C205 H205 120.4 . . ?
C205 C206 C207 119.8(5) . . ?
C205 C206 C210 118.4(5) . . ?
C207 C206 C210 121.6(5) . . ?
C208 C207 C206 120.8(5) . . ?
C208 C207 H207 119.6 . . ?
C206 C207 H207 119.6 . . ?
C208 C209 C204 119.4(5) . . ?
C208 C209 H209 120.3 . . ?
C204 C209 H209 120.3 . . ?
C207 C208 O203 119.0(5) . . ?
C207 C208 C209 120.3(5) . . ?
O203 C208 C209 120.6(5) . . ?
C208 O203 C213 121.4(5) . . ?
C208 O203 C13B 114.4(6) . . ?
C213 O203 C13B 7.2(9) . . ?
C218 C213 C214 122.5(10) . . ?
C218 C213 O203 121.7(10) . . ?
C214 C213 O203 115.7(9) . . ?
C213 C214 C215 118.6(10) . . ?
C213 C214 H214 120.7 . . ?
C215 C214 H214 120.7 . . ?
C216 C215 O204 125.7(10) . . ?
C216 C215 C214 120.2(10) . . ?
O204 C215 C214 114.2(9) . . ?
C215 O204 C219 118.4(9) . . ?
O204 C219 C220 105.4(11) . . ?
O204 C219 H21H 110.7 . . ?
C220 C219 H21H 110.7 . . ?
O204 C219 H21I 110.7 . . ?
C220 C219 H21I 110.7 . . ?
H21H C219 H21I 108.8 . . ?
C219 C220 C221 112.9(13) . . ?
C219 C220 H22C 109.0 . . ?
C221 C220 H22C 109.0 . . ?
C219 C220 H22D 109.0 . . ?
C221 C220 H22D 109.0 . . ?
H22C C220 H22D 107.8 . . ?
C220 C221 H22E 109.5 . . ?
C220 C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C220 C221 H22G 109.5 . . ?
H22E C221 H22G 109.5 . . ?
H22F C221 H22G 109.5 . . ?
C215 C216 C217 120.0(11) . . ?
C215 C216 H216 120.0 . . ?
C217 C216 H216 120.0 . . ?
C213 C218 C217 117.1(11) . . ?
C213 C218 H218 121.4 . . ?
C217 C218 H218 121.4 . . ?
O205 C217 C218 124.2(11) . . ?
O205 C217 C216 114.4(10) . . ?
C218 C217 C216 121.4(10) . . ?
C217 O205 C222 118.0(11) . . ?
O205 C222 C223 107.1(11) . . ?
O205 C222 H22H 110.3 . . ?
C223 C222 H22H 110.3 . . ?
O205 C222 H22I 110.3 . . ?
C223 C222 H22I 110.3 . . ?
H22H C222 H22I 108.5 . . ?
C222 C223 C224 115.2(13) . . ?
C222 C223 H22J 108.5 . . ?
C224 C223 H22J 108.5 . . ?
C222 C223 H22K 108.5 . . ?
C224 C223 H22K 108.5 . . ?
H22J C223 H22K 107.5 . . ?
C223 C224 H22L 109.5 . . ?
C223 C224 H22M 109.5 . . ?
H22L C224 H22M 109.5 . . ?
C223 C224 H22N 109.5 . . ?
H22L C224 H22N 109.5 . . ?
H22M C224 H22N 109.5 . . ?
C18B C13B C14B 121.9(12) . . ?
C18B C13B O203 114.2(12) . . ?
C14B C13B O203 124.0(12) . . ?
C13B C14B C15B 118.4(12) . . ?
C13B C14B H14B 120.8 . . ?
C15B C14B H14B 120.8 . . ?
O04B C15B C16B 123.8(12) . . ?
O04B C15B C14B 115.6(12) . . ?
C16B C15B C14B 120.2(12) . . ?
C15B O04B C19B 119.4(12) . . ?
O04B C19B C20B 108.5(13) . . ?
O04B C19B H19C 110.0 . . ?
C20B C19B H19C 110.0 . . ?
O04B C19B H19D 110.0 . . ?
C20B C19B H19D 110.0 . . ?
H19C C19B H19D 108.4 . . ?
C19B C20B C21B 109.8(15) . . ?
C19B C20B H20G 109.7 . . ?
C21B C20B H20G 109.7 . . ?
C19B C20B H20H 109.7 . . ?
C21B C20B H20H 109.7 . . ?
H20G C20B H20H 108.2 . . ?
C20B C21B H21J 109.5 . . ?
C20B C21B H21K 109.5 . . ?
H21J C21B H21K 109.5 . . ?
C20B C21B H21L 109.5 . . ?
H21J C21B H21L 109.5 . . ?
H21K C21B H21L 109.5 . . ?
C15B C16B C17B 120.1(14) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C13B C18B C17B 118.2(14) . . ?
C13B C18B H18B 120.9 . . ?
C17B C18B H18B 120.9 . . ?
O05B C17B C16B 118.2(13) . . ?
O05B C17B C18B 120.7(13) . . ?
C16B C17B C18B 121.1(13) . . ?
C17B O05B C22B 115.3(15) . . ?
O05B C22B C23B 113.2(16) . . ?
O05B C22B H22O 108.9 . . ?
C23B C22B H22O 108.9 . . ?
O05B C22B H22P 108.9 . . ?
C23B C22B H22P 108.9 . . ?
H22O C22B H22P 107.8 . . ?
C22B C23B C24B 107.2(16) . . ?
C22B C23B H23C 110.3 . . ?
C24B C23B H23C 110.3 . . ?
C22B C23B H23D 110.3 . . ?
C24B C23B H23D 110.3 . . ?
H23C C23B H23D 108.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C309 C304 C305 120.3(6) . . ?
C309 C304 C303 122.3(5) . . ?
C305 C304 C303 117.4(6) . . ?
C306 C305 C304 120.6(6) . . ?
C306 C305 H305 119.7 . . ?
C304 C305 H305 119.7 . . ?
C305 C306 C307 119.3(6) . . ?
C305 C306 C310 119.2(6) . . ?
C307 C306 C310 121.1(5) . . ?
C308 C307 C306 119.3(6) . . ?
C308 C307 H307 120.3 . . ?
C306 C307 H307 120.3 . . ?
C304 C309 C308 119.1(6) . . ?
C304 C309 H309 120.4 . . ?
C308 C309 H309 120.4 . . ?
C307 C308 C309 121.1(5) . . ?
C307 C308 O303 121.6(5) . . ?
C309 C308 O303 117.3(5) . . ?
C13C O303 C308 117.1(5) . . ?
C13C O303 C313 7.1(13) . . ?
C308 O303 C313 117.3(4) . . ?
C314 C313 C318 121.3(9) . . ?
C314 C313 O303 117.7(9) . . ?
C318 C313 O303 121.0(9) . . ?
C313 C314 C315 118.9(10) . . ?
C313 C314 H314 120.6 . . ?
C315 C314 H314 120.6 . . ?
C316 C315 O304 124.2(9) . . ?
C316 C315 C314 120.1(9) . . ?
O304 C315 C314 115.6(10) . . ?
C315 O304 C319 117.1(12) . . ?
O304 C319 C320 110.1(11) . . ?
O304 C319 H31A 109.6 . . ?
C320 C319 H31A 109.6 . . ?
O304 C319 H31B 109.6 . . ?
C320 C319 H31B 109.6 . . ?
H31A C319 H31B 108.2 . . ?
C319 C320 C321 112.7(12) . . ?
C319 C320 H32A 109.1 . . ?
C321 C320 H32A 109.1 . . ?
C319 C320 H32B 109.1 . . ?
C321 C320 H32B 109.1 . . ?
H32A C320 H32B 107.8 . . ?
C320 C321 H32C 109.5 . . ?
C320 C321 H32D 109.5 . . ?
H32C C321 H32D 109.5 . . ?
C320 C321 H32E 109.5 . . ?
H32C C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C315 C316 C317 120.5(9) . . ?
C315 C316 H316 119.8 . . ?
C317 C316 H316 119.8 . . ?
C313 C318 C317 118.4(9) . . ?
C313 C318 H318 120.8 . . ?
C317 C318 H318 120.8 . . ?
C316 C317 O305 114.1(8) . . ?
C316 C317 C318 120.6(9) . . ?
O305 C317 C318 125.0(9) . . ?
C317 O305 C322 118.2(8) . . ?
O305 C322 C323 108.5(10) . . ?
O305 C322 H32F 110.0 . . ?
C323 C322 H32F 110.0 . . ?
O305 C322 H32G 110.0 . . ?
C323 C322 H32G 110.0 . . ?
H32F C322 H32G 108.4 . . ?
C324 C323 C322 112.4(12) . . ?
C324 C323 H32H 109.1 . . ?
C322 C323 H32H 109.1 . . ?
C324 C323 H32I 109.1 . . ?
C322 C323 H32I 109.1 . . ?
H32H C323 H32I 107.8 . . ?
C323 C324 H32J 109.5 . . ?
C323 C324 H32K 109.5 . . ?
H32J C324 H32K 109.5 . . ?
C323 C324 H32L 109.5 . . ?
H32J C324 H32L 109.5 . . ?
H32K C324 H32L 109.5 . . ?
O303 C13C C14C 120.7(14) . . ?
O303 C13C C18C 116.6(13) . . ?
C14C C13C C18C 122.6(13) . . ?
C13C C14C C15C 117.9(14) . . ?
C13C C14C H14C 121.0 . . ?
C15C C14C H14C 121.0 . . ?
O04C C15C C16C 120.8(13) . . ?
O04C C15C C14C 118.2(14) . . ?
C16C C15C C14C 121.0(13) . . ?
C15C O04C C19C 119.9(18) . . ?
O04C C19C C20C 107.3(16) . . ?
O04C C19C H19E 110.2 . . ?
C20C C19C H19E 110.2 . . ?
O04C C19C H19F 110.2 . . ?
C20C C19C H19F 110.2 . . ?
H19E C19C H19F 108.5 . . ?
C19C C20C C21C 114.7(18) . . ?
C19C C20C H20I 108.6 . . ?
C21C C20C H20I 108.6 . . ?
C19C C20C H20J 108.6 . . ?
C21C C20C H20J 108.6 . . ?
H20I C20C H20J 107.6 . . ?
C20C C21C H21M 109.5 . . ?
C20C C21C H21N 109.5 . . ?
H21M C21C H21N 109.5 . . ?
C20C C21C H21O 109.5 . . ?
H21M C21C H21O 109.5 . . ?
H21N C21C H21O 109.5 . . ?
C15C C16C C17C 119.4(14) . . ?
C15C C16C H16C 120.3 . . ?
C17C C16C H16C 120.3 . . ?
C13C C18C C17C 117.4(13) . . ?
C13C C18C H18C 121.3 . . ?
C17C C18C H18C 121.3 . . ?
O05C C17C C16C 115.8(13) . . ?
O05C C17C C18C 122.6(13) . . ?
C16C C17C C18C 121.5(13) . . ?
C17C O05C C22C 119.8(12) . . ?
O05C C22C C23C 109.3(14) . . ?
O05C C22C H22Q 109.8 . . ?
C23C C22C H22Q 109.8 . . ?
O05C C22C H22R 109.8 . . ?
C23C C22C H22R 109.8 . . ?
H22Q C22C H22R 108.3 . . ?
C22C C23C C24C 109.8(15) . . ?
C22C C23C H23E 109.7 . . ?
C24C C23C H23E 109.7 . . ?
C22C C23C H23F 109.7 . . ?
C24C C23C H23F 109.7 . . ?
H23E C23C H23F 108.2 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
N601 Co3 N501 119.1(2) . . ?
N601 Co3 N401 117.7(2) . . ?
N501 Co3 N401 120.6(2) . . ?
N601 Co3 N3 84.3(2) . . ?
N501 Co3 N3 85.0(2) . . ?
N401 Co3 N3 84.47(19) . . ?
C601 N3 C401 112.8(5) . . ?
C601 N3 C501 112.3(5) . . ?
C401 N3 C501 112.6(5) . . ?
C601 N3 Co3 106.7(4) . . ?
C401 N3 Co3 105.6(3) . . ?
C501 N3 Co3 106.3(4) . . ?
N3 C401 C402 109.4(5) . . ?
N3 C401 H40C 109.8 . . ?
C402 C401 H40C 109.8 . . ?
N3 C401 H40D 109.8 . . ?
C402 C401 H40D 109.8 . . ?
H40C C401 H40D 108.2 . . ?
N401 C402 C401 106.3(5) . . ?
N401 C402 H40A 110.5 . . ?
C401 C402 H40A 110.5 . . ?
N401 C402 H40B 110.5 . . ?
C401 C402 H40B 110.5 . . ?
H40A C402 H40B 108.7 . . ?
C403 N401 C402 117.0(5) . . ?
C403 N401 Co3 133.0(4) . . ?
C402 N401 Co3 109.1(4) . . ?
C403 O401 K1 141.0(4) . 3_545 ?
O401 C403 N401 126.4(5) . . ?
O401 C403 C404 119.1(5) . . ?
N401 C403 C404 114.5(5) . . ?
N3 C501 C502 109.2(5) . . ?
N3 C501 H50C 109.8 . . ?
C502 C501 H50C 109.8 . . ?
N3 C501 H50D 109.8 . . ?
C502 C501 H50D 109.8 . . ?
H50C C501 H50D 108.3 . . ?
N501 C502 C501 108.6(6) . . ?
N501 C502 H50A 110.0 . . ?
C501 C502 H50A 110.0 . . ?
N501 C502 H50B 110.0 . . ?
C501 C502 H50B 110.0 . . ?
H50A C502 H50B 108.4 . . ?
C503 N501 C502 117.1(5) . . ?
C503 N501 Co3 132.3(4) . . ?
C502 N501 Co3 108.6(4) . . ?
O501 C503 N501 126.2(6) . . ?
O501 C503 C504 117.1(5) . . ?
N501 C503 C504 116.6(5) . . ?
N3 C601 C602 109.7(5) . . ?
N3 C601 H60C 109.7 . . ?
C602 C601 H60C 109.7 . . ?
N3 C601 H60D 109.7 . . ?
C602 C601 H60D 109.7 . . ?
H60C C601 H60D 108.2 . . ?
N601 C602 C601 107.8(5) . . ?
N601 C602 H60A 110.2 . . ?
C601 C602 H60A 110.2 . . ?
N601 C602 H60B 110.2 . . ?
C601 C602 H60B 110.2 . . ?
H60A C602 H60B 108.5 . . ?
C603 N601 C602 116.4(5) . . ?
C603 N601 Co3 133.0(4) . . ?
C602 N601 Co3 109.4(4) . . ?
C603 O601 K2 139.5(4) . 3_545 ?
O601 C603 N601 125.7(6) . . ?
O601 C603 C604 118.4(5) . . ?
N601 C603 C604 115.9(5) . . ?
N602 Co4 N402 119.3(2) . . ?
N602 Co4 N502 119.7(2) . . ?
N402 Co4 N502 118.3(2) . . ?
N602 Co4 N4 83.9(2) . . ?
N402 Co4 N4 85.2(2) . . ?
N502 Co4 N4 84.8(2) . . ?
C411 N4 C511 113.5(5) . . ?
C411 N4 C611 113.0(5) . . ?
C511 N4 C611 112.4(5) . . ?
C411 N4 Co4 105.3(3) . . ?
C511 N4 Co4 105.8(4) . . ?
C611 N4 Co4 106.0(3) . . ?
N402 C412 C411 108.9(5) . . ?
N402 C412 H41C 109.9 . . ?
C411 C412 H41C 109.9 . . ?
N402 C412 H41D 109.9 . . ?
C411 C412 H41D 109.9 . . ?
H41C C412 H41D 108.3 . . ?
N4 C411 C412 110.6(5) . . ?
N4 C411 H41E 109.5 . . ?
C412 C411 H41E 109.5 . . ?
N4 C411 H41F 109.5 . . ?
C412 C411 H41F 109.5 . . ?
H41E C411 H41F 108.1 . . ?
C410 N402 C412 115.7(5) . . ?
C410 N402 Co4 134.7(4) . . ?
C412 N402 Co4 108.3(4) . . ?
C410 O402 K3 133.5(4) . . ?
O402 C410 N402 126.5(5) . . ?
O402 C410 C406 118.1(5) . . ?
N402 C410 C406 115.4(5) . . ?
N4 C511 C512 110.2(5) . . ?
N4 C511 H51A 109.6 . . ?
C512 C511 H51A 109.6 . . ?
N4 C511 H51B 109.6 . . ?
C512 C511 H51B 109.6 . . ?
H51A C511 H51B 108.1 . . ?
N502 C512 C511 108.0(5) . . ?
N502 C512 H51C 110.1 . . ?
C511 C512 H51C 110.1 . . ?
N502 C512 H51D 110.1 . . ?
C511 C512 H51D 110.1 . . ?
H51C C512 H51D 108.4 . . ?
C510 N502 C512 115.7(5) . . ?
C510 N502 Co4 134.5(4) . . ?
C512 N502 Co4 109.2(4) . . ?
C510 O502 K4 137.9(4) . . ?
O502 C510 N502 125.9(6) . . ?
O502 C510 C506 118.9(5) . . ?
N502 C510 C506 115.2(5) . . ?
N4 C611 C612 109.8(5) . . ?
N4 C611 H61A 109.7 . . ?
C612 C611 H61A 109.7 . . ?
N4 C611 H61B 109.7 . . ?
C612 C611 H61B 109.7 . . ?
H61A C611 H61B 108.2 . . ?
N602 C612 C611 107.6(5) . . ?
N602 C612 H61C 110.2 . . ?
C611 C612 H61C 110.2 . . ?
N602 C612 H61D 110.2 . . ?
C611 C612 H61D 110.2 . . ?
H61C C612 H61D 108.5 . . ?
C610 N602 C612 116.3(5) . . ?
C610 N602 Co4 131.4(4) . . ?
C612 N602 Co4 109.8(4) . . ?
O602 C610 N602 126.6(5) . . ?
O602 C610 C606 119.2(5) . . ?
N602 C610 C606 114.1(5) . . ?
C409 C404 C405 119.5(5) . . ?
C409 C404 C403 120.6(5) . . ?
C405 C404 C403 119.9(5) . . ?
C406 C405 C404 119.5(6) . . ?
C406 C405 H405 120.2 . . ?
C404 C405 H405 120.2 . . ?
C407 C406 C405 120.7(5) . . ?
C407 C406 C410 121.1(5) . . ?
C405 C406 C410 118.0(5) . . ?
C406 C407 C408 118.6(5) . . ?
C406 C407 H407 120.7 . . ?
C408 C407 H407 120.7 . . ?
C408 C409 C404 119.4(5) . . ?
C408 C409 H409 120.3 . . ?
C404 C409 H409 120.3 . . ?
C409 C408 O403 119.9(5) . . ?
C409 C408 C407 121.6(5) . . ?
O403 C408 C407 118.4(5) . . ?
C413 O403 C408 116.8(4) . . ?
O403 C413 C414 115.1(5) . . ?
O403 C413 C418 122.4(5) . . ?
C414 C413 C418 122.5(5) . . ?
C413 C414 C415 117.8(5) . . ?
C413 C414 H414 121.1 . . ?
C415 C414 H414 121.1 . . ?
C416 C415 O404 114.8(5) . . ?
C416 C415 C414 121.4(5) . . ?
O404 C415 C414 123.7(6) . . ?
C415 O404 C419 117.4(5) . . ?
O404 C419 C420 106.5(7) . . ?
O404 C419 H41A 110.4 . . ?
C420 C419 H41A 110.4 . . ?
O404 C419 H41B 110.4 . . ?
C420 C419 H41B 110.4 . . ?
H41A C419 H41B 108.6 . . ?
C421 C420 C419 113.1(7) . . ?
C421 C420 H42A 109.0 . . ?
C419 C420 H42A 109.0 . . ?
C421 C420 H42B 109.0 . . ?
C419 C420 H42B 109.0 . . ?
H42A C420 H42B 107.8 . . ?
C420 C421 H42C 109.5 . . ?
C420 C421 H42D 109.5 . . ?
H42C C421 H42D 109.5 . . ?
C420 C421 H42E 109.5 . . ?
H42C C421 H42E 109.5 . . ?
H42D C421 H42E 109.5 . . ?
C415 C416 C417 119.5(6) . . ?
C415 C416 H416 120.2 . . ?
C417 C416 H416 120.2 . . ?
C413 C418 C417 118.1(5) . . ?
C413 C418 H418 121.0 . . ?
C417 C418 H418 121.0 . . ?
O405 C417 C416 119.7(5) . . ?
O405 C417 C418 119.6(5) . . ?
C416 C417 C418 120.6(5) . . ?
C417 O405 C22D 120.1(8) . . ?
C417 O405 C422 121.9(7) . . ?
C22D O405 C422 117.3(10) . . ?
O405 C422 C423 112.3(11) . . ?
O405 C422 H42F 109.1 . . ?
C423 C422 H42F 109.1 . . ?
O405 C422 H42G 109.1 . . ?
C423 C422 H42G 109.1 . . ?
H42F C422 H42G 107.9 . . ?
C422 C423 C424 109.0(14) . . ?
C422 C423 H42H 109.9 . . ?
C424 C423 H42H 109.9 . . ?
C422 C423 H42I 109.9 . . ?
C424 C423 H42I 109.9 . . ?
H42H C423 H42I 108.3 . . ?
C423 C424 H42J 109.5 . . ?
C423 C424 H42K 109.5 . . ?
H42J C424 H42K 109.5 . . ?
C423 C424 H42L 109.5 . . ?
H42J C424 H42L 109.5 . . ?
H42K C424 H42L 109.5 . . ?
O405 C22D C23D 105.9(12) . . ?
O405 C22D H22S 110.6 . . ?
C23D C22D H22S 110.6 . . ?
O405 C22D H22T 110.6 . . ?
C23D C22D H22T 110.6 . . ?
H22S C22D H22T 108.7 . . ?
C22D C23D C24D 109.6(16) . . ?
C22D C23D H23G 109.8 . . ?
C24D C23D H23G 109.8 . . ?
C22D C23D H23H 109.8 . . ?
C24D C23D H23H 109.8 . . ?
H23G C23D H23H 108.2 . . ?
C23D C24D H24J 109.5 . . ?
C23D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C23D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C509 C504 C505 119.9(6) . . ?
C509 C504 C503 120.2(5) . . ?
C505 C504 C503 119.8(6) . . ?
C506 C505 C504 119.8(6) . . ?
C506 C505 H505 120.1 . . ?
C504 C505 H505 120.1 . . ?
C505 C506 C507 120.1(5) . . ?
C505 C506 C510 119.8(5) . . ?
C507 C506 C510 120.1(5) . . ?
C508 C507 C506 119.7(5) . . ?
C508 C507 H507 120.2 . . ?
C506 C507 H507 120.2 . . ?
C504 C509 C508 119.4(5) . . ?
C504 C509 H509 120.3 . . ?
C508 C509 H509 120.3 . . ?
C507 C508 O503 121.7(5) . . ?
C507 C508 C509 120.8(6) . . ?
O503 C508 C509 117.5(5) . . ?
C508 O503 C513 120.6(4) . . ?
C508 O503 C13E 115.7(6) . . ?
C513 O503 C13E 5.0(8) . . ?
C514 C513 O503 120.6(8) . . ?
C514 C513 C518 121.9(7) . . ?
O503 C513 C518 117.6(8) . . ?
C513 C514 C515 118.3(8) . . ?
C513 C514 H514 120.8 . . ?
C515 C514 H514 120.8 . . ?
O504 C515 C516 115.4(7) . . ?
O504 C515 C514 123.5(8) . . ?
C516 C515 C514 121.1(7) . . ?
C515 O504 C519 116.9(7) . . ?
O504 C519 C520 107.2(8) . . ?
O504 C519 H51E 110.3 . . ?
C520 C519 H51E 110.3 . . ?
O504 C519 H51F 110.3 . . ?
C520 C519 H51F 110.3 . . ?
H51E C519 H51F 108.5 . . ?
C521 C520 C519 110.6(11) . . ?
C521 C520 H52A 109.5 . . ?
C519 C520 H52A 109.5 . . ?
C521 C520 H52B 109.5 . . ?
C519 C520 H52B 109.5 . . ?
H52A C520 H52B 108.1 . . ?
C520 C521 H52C 109.5 . . ?
C520 C521 H52D 109.5 . . ?
H52C C521 H52D 109.5 . . ?
C520 C521 H52E 109.5 . . ?
H52C C521 H52E 109.5 . . ?
H52D C521 H52E 109.5 . . ?
C515 C516 C517 119.2(7) . . ?
C515 C516 H516 120.4 . . ?
C517 C516 H516 120.4 . . ?
C517 C518 C513 118.1(8) . . ?
C517 C518 H518 121.0 . . ?
C513 C518 H518 121.0 . . ?
O505 C517 C518 123.7(7) . . ?
O505 C517 C516 115.0(7) . . ?
C518 C517 C516 121.3(7) . . ?
C517 O505 C522 118.0(7) . . ?
O505 C522 C523 106.5(8) . . ?
O505 C522 H52F 110.4 . . ?
C523 C522 H52F 110.4 . . ?
O505 C522 H52G 110.4 . . ?
C523 C522 H52G 110.4 . . ?
H52F C522 H52G 108.6 . . ?
C522 C523 C524 112.0(10) . . ?
C522 C523 H52H 109.2 . . ?
C524 C523 H52H 109.2 . . ?
C522 C523 H52I 109.2 . . ?
C524 C523 H52I 109.2 . . ?
H52H C523 H52I 107.9 . . ?
C523 C524 H52J 109.5 . . ?
C523 C524 H52K 109.5 . . ?
H52J C524 H52K 109.5 . . ?
C523 C524 H52L 109.5 . . ?
H52J C524 H52L 109.5 . . ?
H52K C524 H52L 109.5 . . ?
C14E C13E C18E 124.1(14) . . ?
C14E C13E O503 116.1(15) . . ?
C18E C13E O503 119.9(16) . . ?
C13E C14E C15E 116.5(15) . . ?
C13E C14E H14E 121.8 . . ?
C15E C14E H14E 121.8 . . ?
O04E C15E C16E 121.4(16) . . ?
O04E C15E C14E 116.9(15) . . ?
C16E C15E C14E 121.6(14) . . ?
C15E O04E C19E 124.6(18) . . ?
O04E C19E C20E 108.0(16) . . ?
O04E C19E H19G 110.1 . . ?
C20E C19E H19G 110.1 . . ?
O04E C19E H19H 110.1 . . ?
C20E C19E H19H 110.1 . . ?
H19G C19E H19H 108.4 . . ?
C19E C20E C21E 116.1(18) . . ?
C19E C20E H20K 108.3 . . ?
C21E C20E H20K 108.3 . . ?
C19E C20E H20L 108.3 . . ?
C21E C20E H20L 108.3 . . ?
H20K C20E H20L 107.4 . . ?
C20E C21E H21P 109.5 . . ?
C20E C21E H21Q 109.5 . . ?
H21P C21E H21Q 109.5 . . ?
C20E C21E H21R 109.5 . . ?
H21P C21E H21R 109.5 . . ?
H21Q C21E H21R 109.5 . . ?
C17E C16E C15E 119.7(15) . . ?
C17E C16E H16E 120.1 . . ?
C15E C16E H16E 120.1 . . ?
C13E C18E C17E 117.1(15) . . ?
C13E C18E H18E 121.4 . . ?
C17E C18E H18E 121.4 . . ?
O05E C17E C16E 119.9(15) . . ?
O05E C17E C18E 119.1(15) . . ?
C16E C17E C18E 120.9(15) . . ?
C17E O05E C22E 118.7(17) . . ?
O05E C22E C23E 107.0(17) . . ?
O05E C22E H22U 110.3 . . ?
C23E C22E H22U 110.3 . . ?
O05E C22E H22V 110.3 . . ?
C23E C22E H22V 110.3 . . ?
H22U C22E H22V 108.6 . . ?
C22E C23E C24E 112.1(19) . . ?
C22E C23E H23I 109.2 . . ?
C24E C23E H23I 109.2 . . ?
C22E C23E H23J 109.2 . . ?
C24E C23E H23J 109.2 . . ?
H23I C23E H23J 107.9 . . ?
C23E C24E H24M 109.5 . . ?
C23E C24E H24N 109.5 . . ?
H24M C24E H24N 109.5 . . ?
C23E C24E H24O 109.5 . . ?
H24M C24E H24O 109.5 . . ?
H24N C24E H24O 109.5 . . ?
C605 C604 C609 120.2(5) . . ?
C605 C604 C603 117.7(5) . . ?
C609 C604 C603 122.1(5) . . ?
C604 C605 C606 119.8(6) . . ?
C604 C605 H605 120.1 . . ?
C606 C605 H605 120.1 . . ?
C607 C606 C605 120.3(5) . . ?
C607 C606 C610 120.1(5) . . ?
C605 C606 C610 119.6(5) . . ?
C608 C607 C606 118.8(5) . . ?
C608 C607 H607 120.6 . . ?
C606 C607 H607 120.6 . . ?
C608 C609 C604 118.6(5) . . ?
C608 C609 H609 120.7 . . ?
C604 C609 H609 120.7 . . ?
C607 C608 C609 122.1(5) . . ?
C607 C608 O603 118.2(5) . . ?
C609 C608 O603 119.3(5) . . ?
C613 O603 C608 121.4(5) . . ?
O603 C613 C614 124.7(5) . . ?
O603 C613 C618 113.0(5) . . ?
C614 C613 C618 122.2(5) . . ?
C613 C614 C615 118.3(6) . . ?
C613 C614 H614 120.8 . . ?
C615 C614 H614 120.8 . . ?
O604 C615 C616 123.7(6) . . ?
O604 C615 C614 115.8(6) . . ?
C616 C615 C614 120.5(6) . . ?
C615 O604 C19F 121(2) . . ?
C615 O604 C619 116.5(6) . . ?
C19F O604 C619 12(2) . . ?
O604 C619 C620 107.9(8) . . ?
O604 C619 H19I 110.1 . . ?
C620 C619 H19I 110.1 . . ?
O604 C619 H19J 110.1 . . ?
C620 C619 H19J 110.1 . . ?
H19I C619 H19J 108.4 . . ?
C619 C620 C621 112.7(9) . . ?
C619 C620 H20M 109.1 . . ?
C621 C620 H20M 109.1 . . ?
C619 C620 H20N 109.1 . . ?
C621 C620 H20N 109.1 . . ?
H20M C620 H20N 107.8 . . ?
C620 C621 H21S 109.5 . . ?
C620 C621 H21T 109.5 . . ?
H21S C621 H21T 109.5 . . ?
C620 C621 H21U 109.5 . . ?
H21S C621 H21U 109.5 . . ?
H21T C621 H21U 109.5 . . ?
O604 C19F C20F 110(2) . . ?
O604 C19F H61E 109.7 . . ?
C20F C19F H61E 109.7 . . ?
O604 C19F H61F 109.7 . . ?
C20F C19F H61F 109.7 . . ?
H61E C19F H61F 108.2 . . ?
C19F C20F C21F 114(2) . . ?
C19F C20F H62A 108.9 . . ?
C21F C20F H62A 108.9 . . ?
C19F C20F H62B 108.9 . . ?
C21F C20F H62B 108.9 . . ?
H62A C20F H62B 107.7 . . ?
C20F C21F H62C 109.5 . . ?
C20F C21F H62D 109.5 . . ?
H62C C21F H62D 109.5 . . ?
C20F C21F H62E 109.5 . . ?
H62C C21F H62E 109.5 . . ?
H62D C21F H62E 109.5 . . ?
C617 C616 C615 119.5(6) . . ?
C617 C616 H616 120.3 . . ?
C615 C616 H616 120.3 . . ?
C617 C618 C613 118.6(5) . . ?
C617 C618 H618 120.7 . . ?
C613 C618 H618 120.7 . . ?
O605 C617 C618 124.6(5) . . ?
O605 C617 C616 114.7(5) . . ?
C618 C617 C616 120.7(5) . . ?
C617 O605 C22F 118.5(11) . . ?
C617 O605 C622 116.6(10) . . ?
C22F O605 C622 6(5) . . ?
O605 C622 C623 108.4(13) . . ?
O605 C622 H62F 110.0 . . ?
C623 C622 H62F 110.0 . . ?
O605 C622 H62G 110.0 . . ?
C623 C622 H62G 110.0 . . ?
H62F C622 H62G 108.4 . . ?
C622 C623 C624 108.3(15) . . ?
C622 C623 H62H 110.0 . . ?
C624 C623 H62H 110.0 . . ?
C622 C623 H62I 110.0 . . ?
C624 C623 H62I 110.0 . . ?
H62H C623 H62I 108.4 . . ?
C623 C624 H62J 109.5 . . ?
C623 C624 H62K 109.5 . . ?
H62J C624 H62K 109.5 . . ?
C623 C624 H62L 109.5 . . ?
H62J C624 H62L 109.5 . . ?
H62K C624 H62L 109.5 . . ?
O605 C22F C23F 109.1(15) . . ?
O605 C22F H22W 109.9 . . ?
C23F C22F H22W 109.9 . . ?
O605 C22F H22$ 109.9 . . ?
C23F C22F H22$ 109.9 . . ?
H22W C22F H22$ 108.3 . . ?
C22F C23F C24F 108.0(16) . . ?
C22F C23F H23K 110.1 . . ?
C24F C23F H23K 110.1 . . ?
C22F C23F H23L 110.1 . . ?
C24F C23F H23L 110.1 . . ?
H23K C23F H23L 108.4 . . ?
C23F C24F H24P 109.5 . . ?
C23F C24F H24Q 109.5 . . ?
H24P C24F H24Q 109.5 . . ?
C23F C24F H24R 109.5 . . ?
H24P C24F H24R 109.5 . . ?
H24Q C24F H24R 109.5 . . ?
O401 K1 O101 111.74(14) 3_455 . ?
O401 K1 O1Z 178.00(15) 3_455 4_464 ?
O101 K1 O1Z 70.23(13) . 4_464 ?
O401 K1 O1Y 101.77(15) 3_455 4_464 ?
O101 K1 O1Y 146.26(14) . 4_464 ?
O1Z K1 O1Y 76.24(14) 4_464 4_464 ?
O401 K1 O1S 96.67(15) 3_455 . ?
O101 K1 O1S 81.65(15) . . ?
O1Z K1 O1S 83.25(15) 4_464 . ?
O1Y K1 O1S 90.97(15) 4_464 . ?
O401 K1 O1W 108.25(14) 3_455 4_464 ?
O101 K1 O1W 86.62(14) . 4_464 ?
O1Z K1 O1W 71.94(14) 4_464 4_464 ?
O1Y K1 O1W 86.57(14) 4_464 4_464 ?
O1S K1 O1W 154.95(15) . 4_464 ?
O401 K1 C1W 120.12(16) 3_455 4_464 ?
O101 K1 C1W 66.23(15) . 4_464 ?
O1Z K1 C1W 60.72(16) 4_464 4_464 ?
O1Y K1 C1W 100.50(15) 4_464 4_464 ?
O1S K1 C1W 137.57(17) . 4_464 ?
O1W K1 C1W 21.25(14) 4_464 4_464 ?
O401 K1 C1Y 106.45(16) 3_455 4_464 ?
O101 K1 C1Y 135.86(15) . 4_464 ?
O1Z K1 C1Y 71.61(16) 4_464 4_464 ?
O1Y K1 C1Y 18.64(13) 4_464 4_464 ?
O1S K1 C1Y 72.60(15) . 4_464 ?
O1W K1 C1Y 101.88(14) 4_464 4_464 ?
C1W K1 C1Y 111.82(17) 4_464 4_464 ?
O401 K1 K2 134.01(10) 3_455 4_464 ?
O101 K1 K2 106.47(10) . 4_464 ?
O1Z K1 K2 44.59(9) 4_464 4_464 ?
O1Y K1 K2 47.00(11) 4_464 4_464 ?
O1S K1 K2 113.58(11) . 4_464 ?
O1W K1 K2 49.20(10) 4_464 4_464 ?
C1W K1 K2 55.67(11) 4_464 4_464 ?
C1Y K1 K2 56.15(11) 4_464 4_464 ?
O201 K2 O1Z 172.92(17) . . ?
O201 K2 O601 99.54(14) . 3_455 ?
O1Z K2 O601 85.41(14) . 3_455 ?
O201 K2 O1Y 108.15(14) . . ?
O1Z K2 O1Y 77.30(15) . . ?
O601 K2 O1Y 83.58(15) 3_455 . ?
O201 K2 O1X 99.47(15) . . ?
O1Z K2 O1X 75.97(15) . . ?
O601 K2 O1X 83.28(17) 3_455 . ?
O1Y K2 O1X 151.00(16) . . ?
O201 K2 O1W 103.36(14) . . ?
O1Z K2 O1W 72.20(13) . . ?
O601 K2 O1W 156.68(14) 3_455 . ?
O1Y K2 O1W 85.17(14) . . ?
O1X K2 O1W 97.14(16) . . ?
O201 K2 C1W 112.59(15) . . ?
O1Z K2 C1W 61.33(16) . . ?
O601 K2 C1W 144.26(16) 3_455 . ?
O1Y K2 C1W 100.12(15) . . ?
O1X K2 C1W 76.58(17) . . ?
O1W K2 C1W 21.47(13) . . ?
O201 K2 C1Y 113.30(15) . . ?
O1Z K2 C1Y 73.37(15) . . ?
O601 K2 C1Y 64.36(16) 3_455 . ?
O1Y K2 C1Y 19.59(14) . . ?
O1X K2 C1Y 136.53(17) . . ?
O1W K2 C1Y 101.92(15) . . ?
C1W K2 C1Y 113.09(16) . . ?
O201 K2 C1X 110.44(16) . . ?
O1Z K2 C1X 66.85(15) . . ?
O601 K2 C1X 66.00(17) 3_455 . ?
O1Y K2 C1X 133.82(17) . . ?
O1X K2 C1X 19.63(17) . . ?
O1W K2 C1X 109.13(17) . . ?
C1W K2 C1X 87.66(17) . . ?
C1Y K2 C1X 117.30(18) . . ?
O201 K2 K1 134.48(11) . 4_565 ?
O1Z K2 K1 46.35(9) . 4_565 ?
O601 K2 K1 111.13(11) 3_455 4_565 ?
O1Y K2 K1 46.65(10) . 4_565 ?
O1X K2 K1 116.38(11) . 4_565 ?
O1W K2 K1 47.91(9) . 4_565 ?
C1W K2 K1 55.62(11) . 4_565 ?
C1Y K2 K1 57.47(11) . 4_565 ?
C1X K2 K1 112.44(12) . 4_565 ?
O302 K3 O402 103.54(15) . . ?
O302 K3 O1Q 126.0(3) . . ?
O402 K3 O1Q 89.3(3) . . ?
O302 K3 O1P 133.8(5) . . ?
O402 K3 O1P 89.0(6) . . ?
O1Q K3 O1P 8.0(7) . . ?
O302 K3 O1T 92.63(19) . . ?
O402 K3 O1T 97.67(19) . . ?
O1Q K3 O1T 137.9(3) . . ?
O1P K3 O1T 130.1(5) . . ?
O302 K3 O1U 86.38(17) . . ?
O402 K3 O1U 170.05(17) . . ?
O1Q K3 O1U 85.4(4) . . ?
O1P K3 O1U 84.6(6) . . ?
O1T K3 O1U 80.8(2) . . ?
O302 K3 O1V 162.54(18) . 2_564 ?
O402 K3 O1V 85.28(16) . 2_564 ?
O1Q K3 O1V 68.3(3) . 2_564 ?
O1P K3 O1V 60.3(5) . 2_564 ?
O1T K3 O1V 71.0(2) . 2_564 ?
O1U K3 O1V 84.92(19) . 2_564 ?
O302 K3 C1V 149.8(2) . 2_564 ?
O402 K3 C1V 68.97(18) . 2_564 ?
O1Q K3 C1V 83.9(3) . 2_564 ?
O1P K3 C1V 76.3(5) . 2_564 ?
O1T K3 C1V 60.9(2) . 2_564 ?
O1U K3 C1V 102.0(2) . 2_564 ?
O1V K3 C1V 22.15(17) 2_564 2_564 ?
O302 K3 C1Q 131.5(2) . . ?
O402 K3 C1Q 68.52(19) . . ?
O1Q K3 C1Q 20.9(3) . . ?
O1P K3 C1Q 21.2(6) . . ?
O1T K3 C1Q 135.3(2) . . ?
O1U K3 C1Q 105.6(2) . . ?
O1V K3 C1Q 65.7(2) 2_564 . ?
C1V K3 C1Q 74.6(2) 2_564 . ?
O302 K3 C1U 67.95(18) . . ?
O402 K3 C1U 170.09(17) . . ?
O1Q K3 C1U 99.8(3) . . ?
O1P K3 C1U 100.5(6) . . ?
O1T K3 C1U 78.2(2) . . ?
O1U K3 C1U 18.93(17) . . ?
O1V K3 C1U 101.64(19) 2_564 . ?
C1V K3 C1U 115.6(2) 2_564 . ?
C1Q K3 C1U 120.7(2) . . ?
O302 K3 K4 130.55(12) . 2_564 ?
O402 K3 K4 124.61(11) . 2_564 ?
O1Q K3 K4 52.2(3) . 2_564 ?
O1P K3 K4 47.2(6) . 2_564 ?
O1T K3 K4 91.56(17) . 2_564 ?
O1U K3 K4 45.93(12) . 2_564 ?
O1V K3 K4 46.91(13) 2_564 2_564 ?
C1V K3 K4 68.78(17) 2_564 2_564 ?
C1Q K3 K4 67.00(17) . 2_564 ?
C1U K3 K4 64.85(14) . 2_564 ?
O1U K4 O1P 93.1(4) 2_565 2_565 ?
O1U K4 O202 131.0(2) 2_565 . ?
O1P K4 O202 85.9(5) 2_565 . ?
O1U K4 O1V 100.4(3) 2_565 . ?
O1P K4 O1V 68.4(5) 2_565 . ?
O202 K4 O1V 124.0(2) . . ?
O1U K4 O502 84.11(18) 2_565 . ?
O1P K4 O502 167.7(5) 2_565 . ?
O202 K4 O502 104.93(15) . . ?
O1V K4 O502 100.27(19) . . ?
O1U K4 O1Q 87.2(3) 2_565 2_565 ?
O1P K4 O1Q 6.8(6) 2_565 2_565 ?
O202 K4 O1Q 87.3(3) . 2_565 ?
O1V K4 O1Q 72.9(3) . 2_565 ?
O502 K4 O1Q 167.8(3) . 2_565 ?
O1U K4 C1P 112.9(3) 2_565 2_565 ?
O1P K4 C1P 21.8(4) 2_565 2_565 ?
O202 K4 C1P 66.3(3) . 2_565 ?
O1V K4 C1P 75.1(3) . 2_565 ?
O502 K4 C1P 162.8(3) . 2_565 ?
O1Q K4 C1P 26.4(4) 2_565 2_565 ?
O1U K4 K3 52.38(13) 2_565 2_565 ?
O1P K4 K3 50.8(4) 2_565 2_565 ?
O202 K4 K3 134.37(11) . 2_565 ?
O1V K4 K3 58.6(2) . 2_565 ?
O502 K4 K3 119.84(12) . 2_565 ?
O1Q K4 K3 48.0(2) 2_565 2_565 ?
C1P K4 K3 72.4(3) 2_565 2_565 ?
C1Z O1Z K2 144.6(4) . . ?
C1Z O1Z K1 126.2(4) . 4_565 ?
K2 O1Z K1 89.06(12) . 4_565 ?
C1Z N1Z C3Z 120.0(6) . . ?
C1Z N1Z C2Z 123.0(7) . . ?
C3Z N1Z C2Z 117.0(6) . . ?
O1Z C1Z N1Z 125.3(6) . . ?
O1Z C1Z H1Z 117.4 . . ?
N1Z C1Z H1Z 117.4 . . ?
N1Z C2Z H2Z1 109.5 . . ?
N1Z C2Z H2Z2 109.5 . . ?
H2Z1 C2Z H2Z2 109.5 . . ?
N1Z C2Z H2Z3 109.5 . . ?
H2Z1 C2Z H2Z3 109.5 . . ?
H2Z2 C2Z H2Z3 109.5 . . ?
N1Z C2Z H2Z4 109.5 . . ?
H2Z1 C2Z H2Z4 141.1 . . ?
H2Z2 C2Z H2Z4 56.3 . . ?
H2Z3 C2Z H2Z4 56.3 . . ?
N1Z C2Z H2Z5 109.5 . . ?
H2Z1 C2Z H2Z5 56.3 . . ?
H2Z2 C2Z H2Z5 141.1 . . ?
H2Z3 C2Z H2Z5 56.3 . . ?
H2Z4 C2Z H2Z5 109.5 . . ?
N1Z C2Z H2Z6 109.5 . . ?
H2Z1 C2Z H2Z6 56.3 . . ?
H2Z2 C2Z H2Z6 56.3 . . ?
H2Z3 C2Z H2Z6 141.1 . . ?
H2Z4 C2Z H2Z6 109.5 . . ?
H2Z5 C2Z H2Z6 109.5 . . ?
N1Z C3Z H3Z1 109.5 . . ?
N1Z C3Z H3Z2 109.5 . . ?
H3Z1 C3Z H3Z2 109.5 . . ?
N1Z C3Z H3Z3 109.5 . . ?
H3Z1 C3Z H3Z3 109.5 . . ?
H3Z2 C3Z H3Z3 109.5 . . ?
N1Z C3Z H3Z4 109.5 . . ?
H3Z1 C3Z H3Z4 141.1 . . ?
H3Z2 C3Z H3Z4 56.3 . . ?
H3Z3 C3Z H3Z4 56.3 . . ?
N1Z C3Z H3Z5 109.5 . . ?
H3Z1 C3Z H3Z5 56.3 . . ?
H3Z2 C3Z H3Z5 141.1 . . ?
H3Z3 C3Z H3Z5 56.3 . . ?
H3Z4 C3Z H3Z5 109.5 . . ?
N1Z C3Z H3Z6 109.5 . . ?
H3Z1 C3Z H3Z6 56.3 . . ?
H3Z2 C3Z H3Z6 56.3 . . ?
H3Z3 C3Z H3Z6 141.1 . . ?
H3Z4 C3Z H3Z6 109.5 . . ?
H3Z5 C3Z H3Z6 109.5 . . ?
C1Y O1Y K1 116.0(4) . 4_565 ?
C1Y O1Y K2 111.7(4) . . ?
K1 O1Y K2 86.35(14) 4_565 . ?
C1Y N1Y C3Y 120.9(6) . . ?
C1Y N1Y C2Y 119.5(7) . . ?
C3Y N1Y C2Y 119.1(7) . . ?
O1Y C1Y N1Y 124.3(6) . . ?
O1Y C1Y K2 48.7(3) . . ?
N1Y C1Y K2 167.6(4) . . ?
O1Y C1Y K1 45.4(3) . 4_565 ?
N1Y C1Y K1 101.4(4) . 4_565 ?
K2 C1Y K1 66.38(12) . 4_565 ?
O1Y C1Y H1Y 117.9 . . ?
N1Y C1Y H1Y 117.9 . . ?
K2 C1Y H1Y 70.2 . . ?
K1 C1Y H1Y 122.7 4_565 . ?
N1Y C2Y H2Y1 109.5 . . ?
N1Y C2Y H2Y2 109.5 . . ?
H2Y1 C2Y H2Y2 109.5 . . ?
N1Y C2Y H2Y3 109.5 . . ?
H2Y1 C2Y H2Y3 109.5 . . ?
H2Y2 C2Y H2Y3 109.5 . . ?
N1Y C2Y H2Y4 109.5 . . ?
H2Y1 C2Y H2Y4 141.1 . . ?
H2Y2 C2Y H2Y4 56.3 . . ?
H2Y3 C2Y H2Y4 56.3 . . ?
N1Y C2Y H2Y5 109.5 . . ?
H2Y1 C2Y H2Y5 56.3 . . ?
H2Y2 C2Y H2Y5 141.1 . . ?
H2Y3 C2Y H2Y5 56.3 . . ?
H2Y4 C2Y H2Y5 109.5 . . ?
N1Y C2Y H2Y6 109.5 . . ?
H2Y1 C2Y H2Y6 56.3 . . ?
H2Y2 C2Y H2Y6 56.3 . . ?
H2Y3 C2Y H2Y6 141.1 . . ?
H2Y4 C2Y H2Y6 109.5 . . ?
H2Y5 C2Y H2Y6 109.5 . . ?
N1Y C3Y H3Y1 109.5 . . ?
N1Y C3Y H3Y2 109.5 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
N1Y C3Y H3Y3 109.5 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
N1Y C3Y H3Y4 109.5 . . ?
H3Y1 C3Y H3Y4 141.1 . . ?
H3Y2 C3Y H3Y4 56.3 . . ?
H3Y3 C3Y H3Y4 56.3 . . ?
N1Y C3Y H3Y5 109.5 . . ?
H3Y1 C3Y H3Y5 56.3 . . ?
H3Y2 C3Y H3Y5 141.1 . . ?
H3Y3 C3Y H3Y5 56.3 . . ?
H3Y4 C3Y H3Y5 109.5 . . ?
N1Y C3Y H3Y6 109.5 . . ?
H3Y1 C3Y H3Y6 56.3 . . ?
H3Y2 C3Y H3Y6 56.3 . . ?
H3Y3 C3Y H3Y6 141.1 . . ?
H3Y4 C3Y H3Y6 109.5 . . ?
H3Y5 C3Y H3Y6 109.5 . . ?
C1X O1X K2 111.5(5) . . ?
C1X N1X C2X 123.3(7) . . ?
C1X N1X C3X 122.2(7) . . ?
C2X N1X C3X 114.5(6) . . ?
O1X C1X N1X 124.7(8) . . ?
O1X C1X K2 48.9(4) . . ?
N1X C1X K2 167.1(5) . . ?
O1X C1X H1X 117.7 . . ?
N1X C1X H1X 117.7 . . ?
K2 C1X H1X 70.0 . . ?
N1X C2X H2X1 109.5 . . ?
N1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
N1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
N1X C2X H2X4 109.5 . . ?
H2X1 C2X H2X4 141.1 . . ?
H2X2 C2X H2X4 56.3 . . ?
H2X3 C2X H2X4 56.3 . . ?
N1X C2X H2X5 109.5 . . ?
H2X1 C2X H2X5 56.3 . . ?
H2X2 C2X H2X5 141.1 . . ?
H2X3 C2X H2X5 56.3 . . ?
H2X4 C2X H2X5 109.5 . . ?
N1X C2X H2X6 109.5 . . ?
H2X1 C2X H2X6 56.3 . . ?
H2X2 C2X H2X6 56.3 . . ?
H2X3 C2X H2X6 141.1 . . ?
H2X4 C2X H2X6 109.5 . . ?
H2X5 C2X H2X6 109.5 . . ?
N1X C3X H3X1 109.5 . . ?
N1X C3X H3X2 109.5 . . ?
H3X1 C3X H3X2 109.5 . . ?
N1X C3X H3X3 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
N1X C3X H3X4 109.5 . . ?
H3X1 C3X H3X4 141.1 . . ?
H3X2 C3X H3X4 56.3 . . ?
H3X3 C3X H3X4 56.3 . . ?
N1X C3X H3X5 109.5 . . ?
H3X1 C3X H3X5 56.3 . . ?
H3X2 C3X H3X5 141.1 . . ?
H3X3 C3X H3X5 56.3 . . ?
H3X4 C3X H3X5 109.5 . . ?
N1X C3X H3X6 109.5 . . ?
H3X1 C3X H3X6 56.3 . . ?
H3X2 C3X H3X6 56.3 . . ?
H3X3 C3X H3X6 141.1 . . ?
H3X4 C3X H3X6 109.5 . . ?
H3X5 C3X H3X6 109.5 . . ?
C1W O1W K1 103.6(4) . 4_565 ?
C1W O1W K2 100.8(4) . . ?
K1 O1W K2 82.88(13) 4_565 . ?
C1W N1W C3W 121.9(7) . . ?
C1W N1W C2W 121.6(6) . . ?
C3W N1W C2W 116.2(6) . . ?
O1W C1W N1W 125.9(6) . . ?
O1W C1W K1 55.1(3) . 4_565 ?
N1W C1W K1 163.6(5) . 4_565 ?
O1W C1W K2 57.7(3) . . ?
N1W C1W K2 97.5(4) . . ?
K1 C1W K2 68.71(13) 4_565 . ?
O1W C1W H1W 117.1 . . ?
N1W C1W H1W 117.1 . . ?
K1 C1W H1W 64.8 4_565 . ?
K2 C1W H1W 116.2 . . ?
N1W C2W H2W1 109.5 . . ?
N1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
N1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
N1W C2W H2W4 109.5 . . ?
H2W1 C2W H2W4 141.1 . . ?
H2W2 C2W H2W4 56.3 . . ?
H2W3 C2W H2W4 56.3 . . ?
N1W C2W H2W5 109.5 . . ?
H2W1 C2W H2W5 56.3 . . ?
H2W2 C2W H2W5 141.1 . . ?
H2W3 C2W H2W5 56.3 . . ?
H2W4 C2W H2W5 109.5 . . ?
N1W C2W H2W6 109.5 . . ?
H2W1 C2W H2W6 56.3 . . ?
H2W2 C2W H2W6 56.3 . . ?
H2W3 C2W H2W6 141.1 . . ?
H2W4 C2W H2W6 109.5 . . ?
H2W5 C2W H2W6 109.5 . . ?
N1W C3W H3W1 109.5 . . ?
N1W C3W H3W2 109.5 . . ?
H3W1 C3W H3W2 109.5 . . ?
N1W C3W H3W3 109.5 . . ?
H3W1 C3W H3W3 109.5 . . ?
H3W2 C3W H3W3 109.5 . . ?
N1W C3W H3W4 109.5 . . ?
H3W1 C3W H3W4 141.1 . . ?
H3W2 C3W H3W4 56.3 . . ?
H3W3 C3W H3W4 56.3 . . ?
N1W C3W H3W5 109.5 . . ?
H3W1 C3W H3W5 56.3 . . ?
H3W2 C3W H3W5 141.1 . . ?
H3W3 C3W H3W5 56.3 . . ?
H3W4 C3W H3W5 109.5 . . ?
N1W C3W H3W6 109.5 . . ?
H3W1 C3W H3W6 56.3 . . ?
H3W2 C3W H3W6 56.3 . . ?
H3W3 C3W H3W6 141.1 . . ?
H3W4 C3W H3W6 109.5 . . ?
H3W5 C3W H3W6 109.5 . . ?
C1V O1V K4 157.1(7) . . ?
C1V O1V K3 85.0(6) . 2_565 ?
K4 O1V K3 74.5(2) . 2_565 ?
C1V N1V C2V 125.5(8) . . ?
C1V N1V C3V 121.4(8) . . ?
C2V N1V C3V 112.9(7) . . ?
O1V C1V N1V 122.7(9) . . ?
O1V C1V K3 72.8(6) . 2_565 ?
N1V C1V K3 146.8(6) . 2_565 ?
O1V C1V H1V 118.6 . . ?
N1V C1V H1V 118.6 . . ?
K3 C1V H1V 55.6 2_565 . ?
N1V C2V H2V1 109.5 . . ?
N1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
N1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
N1V C2V H2V4 109.5 . . ?
H2V1 C2V H2V4 141.1 . . ?
H2V2 C2V H2V4 56.3 . . ?
H2V3 C2V H2V4 56.3 . . ?
N1V C2V H2V5 109.5 . . ?
H2V1 C2V H2V5 56.3 . . ?
H2V2 C2V H2V5 141.1 . . ?
H2V3 C2V H2V5 56.3 . . ?
H2V4 C2V H2V5 109.5 . . ?
N1V C2V H2V6 109.5 . . ?
H2V1 C2V H2V6 56.3 . . ?
H2V2 C2V H2V6 56.3 . . ?
H2V3 C2V H2V6 141.1 . . ?
H2V4 C2V H2V6 109.5 . . ?
H2V5 C2V H2V6 109.5 . . ?
N1V C3V H3V1 109.5 . . ?
N1V C3V H3V2 109.5 . . ?
H3V1 C3V H3V2 109.5 . . ?
N1V C3V H3V3 109.5 . . ?
H3V1 C3V H3V3 109.5 . . ?
H3V2 C3V H3V3 109.5 . . ?
N1V C3V H3V4 109.5 . . ?
H3V1 C3V H3V4 141.1 . . ?
H3V2 C3V H3V4 56.3 . . ?
H3V3 C3V H3V4 56.3 . . ?
N1V C3V H3V5 109.5 . . ?
H3V1 C3V H3V5 56.3 . . ?
H3V2 C3V H3V5 141.1 . . ?
H3V3 C3V H3V5 56.3 . . ?
H3V4 C3V H3V5 109.5 . . ?
N1V C3V H3V6 109.5 . . ?
H3V1 C3V H3V6 56.3 . . ?
H3V2 C3V H3V6 56.3 . . ?
H3V3 C3V H3V6 141.1 . . ?
H3V4 C3V H3V6 109.5 . . ?
H3V5 C3V H3V6 109.5 . . ?
C1U O1U K4 164.4(5) . 2_564 ?
C1U O1U K3 113.8(5) . . ?
K4 O1U K3 81.70(15) 2_564 . ?
C1U N1U C3U 119.5(6) . . ?
C1U N1U C2U 122.1(6) . . ?
C3U N1U C2U 118.2(6) . . ?
O1U C1U N1U 121.7(7) . . ?
O1U C1U K3 47.3(4) . . ?
N1U C1U K3 164.8(6) . . ?
O1U C1U H1U 119.1 . . ?
N1U C1U H1U 119.1 . . ?
K3 C1U H1U 72.9 . . ?
N1U C2U H2U1 109.5 . . ?
N1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
N1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
N1U C2U H2U4 109.5 . . ?
H2U1 C2U H2U4 141.1 . . ?
H2U2 C2U H2U4 56.3 . . ?
H2U3 C2U H2U4 56.3 . . ?
N1U C2U H2U5 109.5 . . ?
H2U1 C2U H2U5 56.3 . . ?
H2U2 C2U H2U5 141.1 . . ?
H2U3 C2U H2U5 56.3 . . ?
H2U4 C2U H2U5 109.5 . . ?
N1U C2U H2U6 109.5 . . ?
H2U1 C2U H2U6 56.3 . . ?
H2U2 C2U H2U6 56.3 . . ?
H2U3 C2U H2U6 141.1 . . ?
H2U4 C2U H2U6 109.5 . . ?
H2U5 C2U H2U6 109.5 . . ?
N1U C3U H3U1 109.5 . . ?
N1U C3U H3U2 109.5 . . ?
H3U1 C3U H3U2 109.5 . . ?
N1U C3U H3U3 109.5 . . ?
H3U1 C3U H3U3 109.5 . . ?
H3U2 C3U H3U3 109.5 . . ?
N1U C3U H3U4 109.5 . . ?
H3U1 C3U H3U4 141.1 . . ?
H3U2 C3U H3U4 56.3 . . ?
H3U3 C3U H3U4 56.3 . . ?
N1U C3U H3U5 109.5 . . ?
H3U1 C3U H3U5 56.3 . . ?
H3U2 C3U H3U5 141.1 . . ?
H3U3 C3U H3U5 56.3 . . ?
H3U4 C3U H3U5 109.5 . . ?
N1U C3U H3U6 109.5 . . ?
H3U1 C3U H3U6 56.3 . . ?
H3U2 C3U H3U6 56.3 . . ?
H3U3 C3U H3U6 141.1 . . ?
H3U4 C3U H3U6 109.5 . . ?
H3U5 C3U H3U6 109.5 . . ?
C1T O1T K3 120.7(6) . . ?
C1T N1T C3T 121.0(7) . . ?
C1T N1T C2T 119.1(7) . . ?
C3T N1T C2T 118.9(7) . . ?
O1T C1T N1T 122.3(8) . . ?
O1T C1T H1T 118.8 . . ?
N1T C1T H1T 118.8 . . ?
N1T C2T H2T1 109.5 . . ?
N1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
N1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
N1T C2T H2T4 109.5 . . ?
H2T1 C2T H2T4 141.1 . . ?
H2T2 C2T H2T4 56.3 . . ?
H2T3 C2T H2T4 56.3 . . ?
N1T C2T H2T5 109.5 . . ?
H2T1 C2T H2T5 56.3 . . ?
H2T2 C2T H2T5 141.1 . . ?
H2T3 C2T H2T5 56.3 . . ?
H2T4 C2T H2T5 109.5 . . ?
N1T C2T H2T6 109.5 . . ?
H2T1 C2T H2T6 56.3 . . ?
H2T2 C2T H2T6 56.3 . . ?
H2T3 C2T H2T6 141.1 . . ?
H2T4 C2T H2T6 109.5 . . ?
H2T5 C2T H2T6 109.5 . . ?
N1T C3T H3T1 109.5 . . ?
N1T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
N1T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
N1T C3T H3T4 109.5 . . ?
H3T1 C3T H3T4 141.1 . . ?
H3T2 C3T H3T4 56.3 . . ?
H3T3 C3T H3T4 56.3 . . ?
N1T C3T H3T5 109.5 . . ?
H3T1 C3T H3T5 56.3 . . ?
H3T2 C3T H3T5 141.1 . . ?
H3T3 C3T H3T5 56.3 . . ?
H3T4 C3T H3T5 109.5 . . ?
N1T C3T H3T6 109.5 . . ?
H3T1 C3T H3T6 56.3 . . ?
H3T2 C3T H3T6 56.3 . . ?
H3T3 C3T H3T6 141.1 . . ?
H3T4 C3T H3T6 109.5 . . ?
H3T5 C3T H3T6 109.5 . . ?
C1S O1S K1 123.9(4) . . ?
C1S N1S C2S 120.0(6) . . ?
C1S N1S C3S 122.2(6) . . ?
C2S N1S C3S 117.8(6) . . ?
O1S C1S N1S 125.4(7) . . ?
O1S C1S H1S 117.3 . . ?
N1S C1S H1S 117.3 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C2S H2S4 109.5 . . ?
H2S1 C2S H2S4 141.1 . . ?
H2S2 C2S H2S4 56.3 . . ?
H2S3 C2S H2S4 56.3 . . ?
N1S C2S H2S5 109.5 . . ?
H2S1 C2S H2S5 56.3 . . ?
H2S2 C2S H2S5 141.1 . . ?
H2S3 C2S H2S5 56.3 . . ?
H2S4 C2S H2S5 109.5 . . ?
N1S C2S H2S6 109.5 . . ?
H2S1 C2S H2S6 56.3 . . ?
H2S2 C2S H2S6 56.3 . . ?
H2S3 C2S H2S6 141.1 . . ?
H2S4 C2S H2S6 109.5 . . ?
H2S5 C2S H2S6 109.5 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N1S C3S H3S4 109.5 . . ?
H3S1 C3S H3S4 141.1 . . ?
H3S2 C3S H3S4 56.3 . . ?
H3S3 C3S H3S4 56.3 . . ?
N1S C3S H3S5 109.5 . . ?
H3S1 C3S H3S5 56.3 . . ?
H3S2 C3S H3S5 141.1 . . ?
H3S3 C3S H3S5 56.3 . . ?
H3S4 C3S H3S5 109.5 . . ?
N1S C3S H3S6 109.5 . . ?
H3S1 C3S H3S6 56.3 . . ?
H3S2 C3S H3S6 56.3 . . ?
H3S3 C3S H3S6 141.1 . . ?
H3S4 C3S H3S6 109.5 . . ?
H3S5 C3S H3S6 109.5 . . ?
C1R N1R C3R 117.8(12) . . ?
C1R N1R C2R 122.6(13) . . ?
C3R N1R C2R 119.5(11) . . ?
O1R C1R N1R 125.3(16) . . ?
O1R C1R H1R 117.3 . . ?
N1R C1R H1R 117.3 . . ?
N1R C2R H2R1 109.5 . . ?
N1R C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
N1R C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
N1R C2R H2R4 109.5 . . ?
H2R1 C2R H2R4 141.1 . . ?
H2R2 C2R H2R4 56.3 . . ?
H2R3 C2R H2R4 56.3 . . ?
N1R C2R H2R5 109.5 . . ?
H2R1 C2R H2R5 56.3 . . ?
H2R2 C2R H2R5 141.1 . . ?
H2R3 C2R H2R5 56.3 . . ?
H2R4 C2R H2R5 109.5 . . ?
N1R C2R H2R6 109.5 . . ?
H2R1 C2R H2R6 56.3 . . ?
H2R2 C2R H2R6 56.3 . . ?
H2R3 C2R H2R6 141.1 . . ?
H2R4 C2R H2R6 109.5 . . ?
H2R5 C2R H2R6 109.5 . . ?
N1R C3R H3R1 109.5 . . ?
N1R C3R H3R2 109.5 . . ?
H3R1 C3R H3R2 109.5 . . ?
N1R C3R H3R3 109.5 . . ?
H3R1 C3R H3R3 109.5 . . ?
H3R2 C3R H3R3 109.5 . . ?
N1R C3R H3R4 109.5 . . ?
H3R1 C3R H3R4 141.1 . . ?
H3R2 C3R H3R4 56.3 . . ?
H3R3 C3R H3R4 56.3 . . ?
N1R C3R H3R5 109.5 . . ?
H3R1 C3R H3R5 56.3 . . ?
H3R2 C3R H3R5 141.1 . . ?
H3R3 C3R H3R5 56.3 . . ?
H3R4 C3R H3R5 109.5 . . ?
N1R C3R H3R6 109.5 . . ?
H3R1 C3R H3R6 56.3 . . ?
H3R2 C3R H3R6 56.3 . . ?
H3R3 C3R H3R6 141.1 . . ?
H3R4 C3R H3R6 109.5 . . ?
H3R5 C3R H3R6 109.5 . . ?
C1O N1O C2O 125.2(19) . . ?
C1O N1O C3O 123.6(16) . . ?
C2O N1O C3O 111(2) . . ?
O1O C1O N1O 122(2) . . ?
O1O C1O H1O 119.2 . . ?
N1O C1O H1O 119.2 . . ?
N1O C2O H2O1 109.5 . . ?
N1O C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
N1O C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
N1O C2O H2O4 109.5 . . ?
H2O1 C2O H2O4 141.1 . . ?
H2O2 C2O H2O4 56.3 . . ?
H2O3 C2O H2O4 56.3 . . ?
N1O C2O H2O5 109.5 . . ?
H2O1 C2O H2O5 56.3 . . ?
H2O2 C2O H2O5 141.1 . . ?
H2O3 C2O H2O5 56.3 . . ?
H2O4 C2O H2O5 109.5 . . ?
N1O C2O H2O6 109.5 . . ?
H2O1 C2O H2O6 56.3 . . ?
H2O2 C2O H2O6 56.3 . . ?
H2O3 C2O H2O6 141.1 . . ?
H2O4 C2O H2O6 109.5 . . ?
H2O5 C2O H2O6 109.5 . . ?
N1O C3O H3O1 109.5 . . ?
N1O C3O H3O2 109.5 . . ?
H3O1 C3O H3O2 109.5 . . ?
N1O C3O H3O3 109.5 . . ?
H3O1 C3O H3O3 109.5 . . ?
H3O2 C3O H3O3 109.5 . . ?
N1O C3O H3O4 109.5 . . ?
H3O1 C3O H3O4 141.1 . . ?
H3O2 C3O H3O4 56.3 . . ?
H3O3 C3O H3O4 56.3 . . ?
N1O C3O H3O5 109.5 . . ?
H3O1 C3O H3O5 56.3 . . ?
H3O2 C3O H3O5 141.1 . . ?
H3O3 C3O H3O5 56.3 . . ?
H3O4 C3O H3O5 109.5 . . ?
N1O C3O H3O6 109.5 . . ?
H3O1 C3O H3O6 56.3 . . ?
H3O2 C3O H3O6 56.3 . . ?
H3O3 C3O H3O6 141.1 . . ?
H3O4 C3O H3O6 109.5 . . ?
H3O5 C3O H3O6 109.5 . . ?
C1Q O1Q K3 109.8(9) . . ?
C1Q O1Q K4 131.0(8) . 2_564 ?
K3 O1Q K4 79.8(3) . 2_564 ?
C1Q N1Q C2Q 122.2(9) . . ?
C1Q N1Q C3Q 121.7(9) . . ?
C2Q N1Q C3Q 116.2(9) . . ?
O1Q C1Q N1Q 126.8(10) . . ?
O1Q C1Q K3 49.2(7) . . ?
N1Q C1Q K3 173.3(7) . . ?
O1Q C1Q H1Q 116.6 . . ?
N1Q C1Q H1Q 116.6 . . ?
K3 C1Q H1Q 67.7 . . ?
N1Q C2Q H2Q1 109.5 . . ?
N1Q C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
N1Q C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
N1Q C2Q H2Q4 109.5 . . ?
H2Q1 C2Q H2Q4 141.1 . . ?
H2Q2 C2Q H2Q4 56.3 . . ?
H2Q3 C2Q H2Q4 56.3 . . ?
N1Q C2Q H2Q5 109.5 . . ?
H2Q1 C2Q H2Q5 56.3 . . ?
H2Q2 C2Q H2Q5 141.1 . . ?
H2Q3 C2Q H2Q5 56.3 . . ?
H2Q4 C2Q H2Q5 109.5 . . ?
N1Q C2Q H2Q6 109.5 . . ?
H2Q1 C2Q H2Q6 56.3 . . ?
H2Q2 C2Q H2Q6 56.3 . . ?
H2Q3 C2Q H2Q6 141.1 . . ?
H2Q4 C2Q H2Q6 109.5 . . ?
H2Q5 C2Q H2Q6 109.5 . . ?
N1Q C3Q H3Q1 109.5 . . ?
N1Q C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
N1Q C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?
N1Q C3Q H3Q4 109.5 . . ?
H3Q1 C3Q H3Q4 141.1 . . ?
H3Q2 C3Q H3Q4 56.3 . . ?
H3Q3 C3Q H3Q4 56.3 . . ?
N1Q C3Q H3Q5 109.5 . . ?
H3Q1 C3Q H3Q5 56.3 . . ?
H3Q2 C3Q H3Q5 141.1 . . ?
H3Q3 C3Q H3Q5 56.3 . . ?
H3Q4 C3Q H3Q5 109.5 . . ?
N1Q C3Q H3Q6 109.5 . . ?
H3Q1 C3Q H3Q6 56.3 . . ?
H3Q2 C3Q H3Q6 56.3 . . ?
H3Q3 C3Q H3Q6 141.1 . . ?
H3Q4 C3Q H3Q6 109.5 . . ?
H3Q5 C3Q H3Q6 109.5 . . ?
C1P O1P K4 106.5(16) . 2_564 ?
C1P O1P K3 167.4(18) . . ?
K4 O1P K3 82.1(6) 2_564 . ?
C1P N1P C2P 122.7(13) . . ?
C1P N1P C3P 121.1(13) . . ?
C2P N1P C3P 116.2(11) . . ?
O1P C1P N1P 123.9(19) . . ?
O1P C1P K4 51.7(13) . 2_564 ?
N1P C1P K4 163.9(11) . 2_564 ?
O1P C1P H1P 118.1 . . ?
N1P C1P H1P 118.1 . . ?
K4 C1P H1P 68.8 2_564 . ?
N1P C2P H2P1 109.5 . . ?
N1P C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
N1P C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
N1P C2P H2P4 109.5 . . ?
H2P1 C2P H2P4 141.1 . . ?
H2P2 C2P H2P4 56.3 . . ?
H2P3 C2P H2P4 56.3 . . ?
N1P C2P H2P5 109.5 . . ?
H2P1 C2P H2P5 56.3 . . ?
H2P2 C2P H2P5 141.1 . . ?
H2P3 C2P H2P5 56.3 . . ?
H2P4 C2P H2P5 109.5 . . ?
N1P C2P H2P6 109.5 . . ?
H2P1 C2P H2P6 56.3 . . ?
H2P2 C2P H2P6 56.3 . . ?
H2P3 C2P H2P6 141.1 . . ?
H2P4 C2P H2P6 109.5 . . ?
H2P5 C2P H2P6 109.5 . . ?
N1P C3P H3P1 109.5 . . ?
N1P C3P H3P2 109.5 . . ?
H3P1 C3P H3P2 109.5 . . ?
N1P C3P H3P3 109.5 . . ?
H3P1 C3P H3P3 109.5 . . ?
H3P2 C3P H3P3 109.5 . . ?
N1P C3P H3P4 109.5 . . ?
H3P1 C3P H3P4 141.1 . . ?
H3P2 C3P H3P4 56.3 . . ?
H3P3 C3P H3P4 56.3 . . ?
N1P C3P H3P5 109.5 . . ?
H3P1 C3P H3P5 56.3 . . ?
H3P2 C3P H3P5 141.1 . . ?
H3P3 C3P H3P5 56.3 . . ?
H3P4 C3P H3P5 109.5 . . ?
N1P C3P H3P6 109.5 . . ?
H3P1 C3P H3P6 56.3 . . ?
H3P2 C3P H3P6 56.3 . . ?
H3P3 C3P H3P6 141.1 . . ?
H3P4 C3P H3P6 109.5 . . ?
H3P5 C3P H3P6 109.5 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
O1E C3E C4E 106.8(11) . . ?
O1E C3E H3E1 110.4 . . ?
C4E C3E H3E1 110.4 . . ?
O1E C3E H3E2 110.4 . . ?
C4E C3E H3E2 110.4 . . ?
H3E1 C3E H3E2 108.6 . . ?
C1E O1E C3E 110.7(12) . . ?
O1E C1E C2E 105.1(11) . . ?
O1E C1E H1E1 110.7 . . ?
C2E C1E H1E1 110.7 . . ?
O1E C1E H1E2 110.7 . . ?
C2E C1E H1E2 110.7 . . ?
H1E1 C1E H1E2 108.8 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
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 N101 1.966(5) . ?
Co1 N201 1.976(5) . ?
Co1 N301 1.981(5) . ?
Co1 N1 2.149(5) . ?
N1 C201 1.474(8) . ?
N1 C101 1.476(8) . ?
N1 C301 1.495(8) . ?
C101 C102 1.531(8) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 N101 1.482(7) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
N101 C103 1.322(7) . ?
O101 C103 1.274(7) . ?
O101 K1 2.690(4) . ?
C103 C104 1.510(8) . ?
C201 C202 1.524(9) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 N201 1.483(7) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
N201 C203 1.323(7) . ?
O201 C203 1.247(7) . ?
O201 K2 2.606(4) . ?
C203 C204 1.487(8) . ?
C301 C302 1.513(9) . ?
C301 H30C 0.9900 . ?
C301 H30D 0.9900 . ?
C302 N301 1.487(8) . ?
C302 H30A 0.9900 . ?
C302 H30B 0.9900 . ?
N301 C303 1.313(8) . ?
O301 C303 1.259(7) . ?
C303 C304 1.523(9) . ?
Co2 N202 1.971(5) . ?
Co2 N302 1.975(5) . ?
Co2 N102 1.978(5) . ?
Co2 N2 2.140(5) . ?
N2 C311 1.465(8) . ?
N2 C211 1.492(8) . ?
N2 C111 1.495(8) . ?
C111 C112 1.515(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 N102 1.476(7) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
N102 C110 1.324(8) . ?
O102 C110 1.243(7) . ?
C110 C106 1.509(8) . ?
C211 C212 1.516(9) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 N202 1.490(8) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
N202 C210 1.346(7) . ?
O202 C210 1.249(7) . ?
O202 K4 2.627(4) . ?
C210 C206 1.501(8) . ?
C311 C312 1.520(10) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 N302 1.468(8) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
N302 C310 1.361(8) . ?
O302 C310 1.239(7) . ?
O302 K3 2.566(5) . ?
C310 C306 1.484(8) . ?
C104 C109 1.372(8) . ?
C104 C105 1.425(8) . ?
C105 C106 1.394(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.386(8) . ?
C107 C108 1.387(8) . ?
C107 H107 0.9500 . ?
C109 C108 1.394(7) . ?
C109 H109 0.9500 . ?
C108 O103 1.386(6) . ?
O103 C113 1.378(6) . ?
C113 C114 1.388(7) . ?
C113 C18A 1.391(10) . ?
C113 C14A 1.393(10) . ?
C113 C118 1.403(7) . ?
C114 C115 1.363(8) . ?
C114 H114 0.9500 . ?
C115 O104 1.377(7) . ?
C115 C116 1.381(8) . ?
O104 C119 1.406(9) . ?
C119 C120 1.509(10) . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C120 C121 1.543(13) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C116 C117 1.382(8) . ?
C116 H116 0.9500 . ?
C118 C117 1.402(8) . ?
C118 H118 0.9500 . ?
C117 O105 1.384(7) . ?
O105 C122 1.431(8) . ?
C122 C123 1.502(9) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.519(11) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C14A C15A 1.360(11) . ?
C14A H14A 0.9500 . ?
C15A O04A 1.384(11) . ?
O04A C19A 1.409(13) . ?
C19A C20A 1.510(14) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.540(16) . ?
C20A H20E 0.9900 . ?
C20A H20F 0.9900 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21A H21G 0.9800 . ?
C18A C17A 1.405(11) . ?
C18A H18A 0.9500 . ?
C17A O05A 1.385(10) . ?
O05A C22A 1.439(12) . ?
C22A C23A 1.507(12) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.520(15) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C204 C209 1.405(8) . ?
C204 C205 1.411(8) . ?
C205 C206 1.399(8) . ?
C205 H205 0.9500 . ?
C206 C207 1.404(8) . ?
C207 C208 1.369(8) . ?
C207 H207 0.9500 . ?
C209 C208 1.404(8) . ?
C209 H209 0.9500 . ?
C208 O203 1.385(6) . ?
O203 C213 1.390(9) . ?
O203 C13B 1.414(11) . ?
C213 C218 1.379(10) . ?
C213 C214 1.389(11) . ?
C214 C215 1.390(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.364(11) . ?
C215 O204 1.366(10) . ?
O204 C219 1.423(11) . ?
C219 C220 1.550(13) . ?
C219 H21H 0.9900 . ?
C219 H21I 0.9900 . ?
C220 C221 1.556(13) . ?
C220 H22C 0.9900 . ?
C220 H22D 0.9900 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C221 H22G 0.9800 . ?
C216 C217 1.393(11) . ?
C216 H216 0.9500 . ?
C218 C217 1.385(11) . ?
C218 H218 0.9500 . ?
C217 O205 1.376(10) . ?
O205 C222 1.419(12) . ?
C222 C223 1.507(12) . ?
C222 H22H 0.9900 . ?
C222 H22I 0.9900 . ?
C223 C224 1.535(14) . ?
C223 H22J 0.9900 . ?
C223 H22K 0.9900 . ?
C224 H22L 0.9800 . ?
C224 H22M 0.9800 . ?
C224 H22N 0.9800 . ?
C13B C18B 1.384(12) . ?
C13B C14B 1.388(12) . ?
C14B C15B 1.402(12) . ?
C14B H14B 0.9500 . ?
C15B O04B 1.369(11) . ?
C15B C16B 1.373(12) . ?
O04B C19B 1.443(12) . ?
C19B C20B 1.531(14) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.555(14) . ?
C20B H20G 0.9900 . ?
C20B H20H 0.9900 . ?
C21B H21J 0.9800 . ?
C21B H21K 0.9800 . ?
C21B H21L 0.9800 . ?
C16B C17B 1.384(12) . ?
C16B H16B 0.9500 . ?
C18B C17B 1.387(12) . ?
C18B H18B 0.9500 . ?
C17B O05B 1.380(12) . ?
O05B C22B 1.418(13) . ?
C22B C23B 1.496(14) . ?
C22B H22O 0.9900 . ?
C22B H22P 0.9900 . ?
C23B C24B 1.530(15) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C304 C309 1.376(9) . ?
C304 C305 1.395(9) . ?
C305 C306 1.393(8) . ?
C305 H305 0.9500 . ?
C306 C307 1.400(8) . ?
C307 C308 1.389(8) . ?
C307 H307 0.9500 . ?
C309 C308 1.400(9) . ?
C309 H309 0.9500 . ?
C308 O303 1.403(6) . ?
O303 C13C 1.380(11) . ?
O303 C313 1.405(9) . ?
C313 C314 1.388(10) . ?
C313 C318 1.389(10) . ?
C314 C315 1.411(10) . ?
C314 H314 0.9500 . ?
C315 C316 1.375(11) . ?
C315 O304 1.378(10) . ?
O304 C319 1.447(11) . ?
C319 C320 1.494(12) . ?
C319 H31A 0.9900 . ?
C319 H31B 0.9900 . ?
C320 C321 1.532(12) . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C316 C317 1.377(10) . ?
C316 H316 0.9500 . ?
C318 C317 1.409(10) . ?
C318 H318 0.9500 . ?
C317 O305 1.384(10) . ?
O305 C322 1.432(11) . ?
C322 C323 1.518(12) . ?
C322 H32F 0.9900 . ?
C322 H32G 0.9900 . ?
C323 C324 1.514(13) . ?
C323 H32H 0.9900 . ?
C323 H32I 0.9900 . ?
C324 H32J 0.9800 . ?
C324 H32K 0.9800 . ?
C324 H32L 0.9800 . ?
C13C C14C 1.381(12) . ?
C13C C18C 1.388(12) . ?
C14C C15C 1.402(12) . ?
C14C H14C 0.9500 . ?
C15C O04C 1.367(12) . ?
C15C C16C 1.373(12) . ?
O04C C19C 1.431(13) . ?
C19C C20C 1.505(14) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.538(14) . ?
C20C H20I 0.9900 . ?
C20C H20J 0.9900 . ?
C21C H21M 0.9800 . ?
C21C H21N 0.9800 . ?
C21C H21O 0.9800 . ?
C16C C17C 1.385(12) . ?
C16C H16C 0.9500 . ?
C18C C17C 1.394(12) . ?
C18C H18C 0.9500 . ?
C17C O05C 1.365(12) . ?
O05C C22C 1.412(13) . ?
C22C C23C 1.515(13) . ?
C22C H22Q 0.9900 . ?
C22C H22R 0.9900 . ?
C23C C24C 1.521(14) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
Co3 N601 1.967(5) . ?
Co3 N501 1.970(5) . ?
Co3 N401 1.983(5) . ?
Co3 N3 2.127(5) . ?
N3 C601 1.483(8) . ?
N3 C401 1.483(8) . ?
N3 C501 1.492(8) . ?
C401 C402 1.536(9) . ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C402 N401 1.470(7) . ?
C402 H40A 0.9900 . ?
C402 H40B 0.9900 . ?
N401 C403 1.324(7) . ?
O401 C403 1.260(7) . ?
O401 K1 2.651(4) 3_545 ?
C403 C404 1.520(8) . ?
C501 C502 1.519(10) . ?
C501 H50C 0.9900 . ?
C501 H50D 0.9900 . ?
C502 N501 1.485(8) . ?
C502 H50A 0.9900 . ?
C502 H50B 0.9900 . ?
N501 C503 1.318(8) . ?
O501 C503 1.267(8) . ?
C503 C504 1.519(9) . ?
C601 C602 1.512(9) . ?
C601 H60C 0.9900 . ?
C601 H60D 0.9900 . ?
C602 N601 1.489(8) . ?
C602 H60A 0.9900 . ?
C602 H60B 0.9900 . ?
N601 C603 1.334(8) . ?
O601 C603 1.253(7) . ?
O601 K2 2.673(5) 3_545 ?
C603 C604 1.496(8) . ?
Co4 N602 1.964(5) . ?
Co4 N402 1.971(5) . ?
Co4 N502 1.986(5) . ?
Co4 N4 2.151(5) . ?
N4 C411 1.473(8) . ?
N4 C511 1.480(8) . ?
N4 C611 1.482(8) . ?
C412 N402 1.483(8) . ?
C412 C411 1.519(8) . ?
C412 H41C 0.9900 . ?
C412 H41D 0.9900 . ?
C411 H41E 0.9900 . ?
C411 H41F 0.9900 . ?
N402 C410 1.335(7) . ?
O402 C410 1.249(7) . ?
O402 K3 2.618(5) . ?
C410 C406 1.532(8) . ?
C511 C512 1.538(10) . ?
C511 H51A 0.9900 . ?
C511 H51B 0.9900 . ?
C512 N502 1.483(8) . ?
C512 H51C 0.9900 . ?
C512 H51D 0.9900 . ?
N502 C510 1.312(8) . ?
O502 C510 1.252(7) . ?
O502 K4 2.675(5) . ?
C510 C506 1.523(8) . ?
C611 C612 1.512(9) . ?
C611 H61A 0.9900 . ?
C611 H61B 0.9900 . ?
C612 N602 1.483(8) . ?
C612 H61C 0.9900 . ?
C612 H61D 0.9900 . ?
N602 C610 1.356(7) . ?
O602 C610 1.261(7) . ?
C610 C606 1.511(8) . ?
C404 C409 1.404(8) . ?
C404 C405 1.410(8) . ?
C405 C406 1.395(8) . ?
C405 H405 0.9500 . ?
C406 C407 1.388(8) . ?
C407 C408 1.401(8) . ?
C407 H407 0.9500 . ?
C409 C408 1.372(8) . ?
C409 H409 0.9500 . ?
C408 O403 1.396(6) . ?
O403 C413 1.382(6) . ?
C413 C414 1.389(7) . ?
C413 C418 1.391(7) . ?
C414 C415 1.404(7) . ?
C414 H414 0.9500 . ?
C415 C416 1.386(8) . ?
C415 O404 1.389(7) . ?
O404 C419 1.441(8) . ?
C419 C420 1.532(9) . ?
C419 H41A 0.9900 . ?
C419 H41B 0.9900 . ?
C420 C421 1.515(10) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?
C421 H42C 0.9800 . ?
C421 H42D 0.9800 . ?
C421 H42E 0.9800 . ?
C416 C417 1.389(8) . ?
C416 H416 0.9500 . ?
C418 C417 1.411(7) . ?
C418 H418 0.9500 . ?
C417 O405 1.362(7) . ?
O405 C22D 1.404(12) . ?
O405 C422 1.416(11) . ?
C422 C423 1.516(13) . ?
C422 H42F 0.9900 . ?
C422 H42G 0.9900 . ?
C423 C424 1.530(14) . ?
C423 H42H 0.9900 . ?
C423 H42I 0.9900 . ?
C424 H42J 0.9800 . ?
C424 H42K 0.9800 . ?
C424 H42L 0.9800 . ?
C22D C23D 1.513(14) . ?
C22D H22S 0.9900 . ?
C22D H22T 0.9900 . ?
C23D C24D 1.543(15) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C504 C509 1.383(8) . ?
C504 C505 1.405(8) . ?
C505 C506 1.380(9) . ?
C505 H505 0.9500 . ?
C506 C507 1.398(8) . ?
C507 C508 1.372(8) . ?
C507 H507 0.9500 . ?
C509 C508 1.398(8) . ?
C509 H509 0.9500 . ?
C508 O503 1.381(7) . ?
O503 C513 1.396(8) . ?
O503 C13E 1.397(12) . ?
C513 C514 1.372(9) . ?
C513 C518 1.400(9) . ?
C514 C515 1.401(9) . ?
C514 H514 0.9500 . ?
C515 O504 1.363(9) . ?
C515 C516 1.380(9) . ?
O504 C519 1.435(11) . ?
C519 C520 1.527(11) . ?
C519 H51E 0.9900 . ?
C519 H51F 0.9900 . ?
C520 C521 1.493(13) . ?
C520 H52A 0.9900 . ?
C520 H52B 0.9900 . ?
C521 H52C 0.9800 . ?
C521 H52D 0.9800 . ?
C521 H52E 0.9800 . ?
C516 C517 1.386(9) . ?
C516 H516 0.9500 . ?
C518 C517 1.385(9) . ?
C518 H518 0.9500 . ?
C517 O505 1.382(8) . ?
O505 C522 1.418(9) . ?
C522 C523 1.507(10) . ?
C522 H52F 0.9900 . ?
C522 H52G 0.9900 . ?
C523 C524 1.542(12) . ?
C523 H52H 0.9900 . ?
C523 H52I 0.9900 . ?
C524 H52J 0.9800 . ?
C524 H52K 0.9800 . ?
C524 H52L 0.9800 . ?
C13E C14E 1.378(13) . ?
C13E C18E 1.385(13) . ?
C14E C15E 1.402(13) . ?
C14E H14E 0.9500 . ?
C15E O04E 1.361(12) . ?
C15E C16E 1.379(13) . ?
O04E C19E 1.400(14) . ?
C19E C20E 1.522(14) . ?
C19E H19G 0.9900 . ?
C19E H19H 0.9900 . ?
C20E C21E 1.526(15) . ?
C20E H20K 0.9900 . ?
C20E H20L 0.9900 . ?
C21E H21P 0.9800 . ?
C21E H21Q 0.9800 . ?
C21E H21R 0.9800 . ?
C16E C17E 1.378(13) . ?
C16E H16E 0.9500 . ?
C18E C17E 1.400(13) . ?
C18E H18E 0.9500 . ?
C17E O05E 1.373(13) . ?
O05E C22E 1.434(14) . ?
C22E C23E 1.515(14) . ?
C22E H22U 0.9900 . ?
C22E H22V 0.9900 . ?
C23E C24E 1.537(15) . ?
C23E H23I 0.9900 . ?
C23E H23J 0.9900 . ?
C24E H24M 0.9800 . ?
C24E H24N 0.9800 . ?
C24E H24O 0.9800 . ?
C604 C605 1.398(8) . ?
C604 C609 1.399(8) . ?
C605 C606 1.402(8) . ?
C605 H605 0.9500 . ?
C606 C607 1.395(8) . ?
C607 C608 1.384(8) . ?
C607 H607 0.9500 . ?
C609 C608 1.391(8) . ?
C609 H609 0.9500 . ?
C608 O603 1.393(7) . ?
O603 C613 1.359(6) . ?
C613 C614 1.368(7) . ?
C613 C618 1.411(7) . ?
C614 C615 1.415(8) . ?
C614 H614 0.9500 . ?
C615 O604 1.360(7) . ?
C615 C616 1.398(9) . ?
O604 C19F 1.428(15) . ?
O604 C619 1.440(9) . ?
C619 C620 1.503(11) . ?
C619 H19I 0.9900 . ?
C619 H19J 0.9900 . ?
C620 C621 1.533(11) . ?
C620 H20M 0.9900 . ?
C620 H20N 0.9900 . ?
C621 H21S 0.9800 . ?
C621 H21T 0.9800 . ?
C621 H21U 0.9800 . ?
C19F C20F 1.509(15) . ?
C19F H61E 0.9900 . ?
C19F H61F 0.9900 . ?
C20F C21F 1.541(15) . ?
C20F H62A 0.9900 . ?
C20F H62B 0.9900 . ?
C21F H62C 0.9800 . ?
C21F H62D 0.9800 . ?
C21F H62E 0.9800 . ?
C616 C617 1.397(8) . ?
C616 H616 0.9500 . ?
C618 C617 1.383(8) . ?
C618 H618 0.9500 . ?
C617 O605 1.367(7) . ?
O605 C22F 1.434(12) . ?
O605 C622 1.439(11) . ?
C622 C623 1.528(13) . ?
C622 H62F 0.9900 . ?
C622 H62G 0.9900 . ?
C623 C624 1.537(14) . ?
C623 H62H 0.9900 . ?
C623 H62I 0.9900 . ?
C624 H62J 0.9800 . ?
C624 H62K 0.9800 . ?
C624 H62L 0.9800 . ?
C22F C23F 1.526(13) . ?
C22F H22W 0.9900 . ?
C22F H22$ 0.9900 . ?
C23F C24F 1.538(14) . ?
C23F H23K 0.9900 . ?
C23F H23L 0.9900 . ?
C24F H24P 0.9800 . ?
C24F H24Q 0.9800 . ?
C24F H24R 0.9800 . ?
K1 O401 2.651(4) 3_455 ?
K1 O1Z 2.722(4) 4_464 ?
K1 O1Y 2.740(5) 4_464 ?
K1 O1S 2.744(5) . ?
K1 O1W 2.812(5) 4_464 ?
K1 C1W 3.331(7) 4_464 ?
K1 C1Y 3.460(6) 4_464 ?
K1 K2 3.7605(16) 4_464 ?
K2 O1Z 2.640(4) . ?
K2 O601 2.673(5) 3_455 ?
K2 O1Y 2.756(5) . ?
K2 O1X 2.800(5) . ?
K2 O1W 2.869(5) . ?
K2 C1W 3.333(7) . ?
K2 C1Y 3.409(7) . ?
K2 C1X 3.458(7) . ?
K2 K1 3.7605(16) 4_565 ?
K3 O1Q 2.663(12) . ?
K3 O1P 2.758(18) . ?
K3 O1T 2.787(7) . ?
K3 O1U 2.823(5) . ?
K3 O1V 3.126(10) 2_564 ?
K3 C1V 3.259(8) 2_564 ?
K3 C1Q 3.307(9) . ?
K3 C1U 3.516(7) . ?
K3 K4 3.527(2) 2_564 ?
K4 O1U 2.560(6) 2_565 ?
K4 O1P 2.61(3) 2_565 ?
K4 O1V 2.673(7) . ?
K4 O1Q 2.830(15) 2_565 ?
K4 C1P 3.192(14) 2_565 ?
K4 K3 3.527(2) 2_565 ?
O1Z C1Z 1.223(6) . ?
O1Z K1 2.721(4) 4_565 ?
N1Z C1Z 1.313(7) . ?
N1Z C3Z 1.448(8) . ?
N1Z C2Z 1.453(7) . ?
C1Z H1Z 0.9500 . ?
C2Z H2Z1 0.9800 . ?
C2Z H2Z2 0.9800 . ?
C2Z H2Z3 0.9800 . ?
C2Z H2Z4 0.9800 . ?
C2Z H2Z5 0.9800 . ?
C2Z H2Z6 0.9800 . ?
C3Z H3Z1 0.9800 . ?
C3Z H3Z2 0.9800 . ?
C3Z H3Z3 0.9800 . ?
C3Z H3Z4 0.9800 . ?
C3Z H3Z5 0.9800 . ?
C3Z H3Z6 0.9800 . ?
O1Y C1Y 1.230(7) . ?
O1Y K1 2.740(5) 4_565 ?
N1Y C1Y 1.337(8) . ?
N1Y C3Y 1.432(8) . ?
N1Y C2Y 1.450(8) . ?
C1Y K1 3.460(6) 4_565 ?
C1Y H1Y 0.9500 . ?
C2Y H2Y1 0.9800 . ?
C2Y H2Y2 0.9800 . ?
C2Y H2Y3 0.9800 . ?
C2Y H2Y4 0.9800 . ?
C2Y H2Y5 0.9800 . ?
C2Y H2Y6 0.9800 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 0.9800 . ?
C3Y H3Y4 0.9800 . ?
C3Y H3Y5 0.9800 . ?
C3Y H3Y6 0.9800 . ?
O1X C1X 1.248(8) . ?
N1X C1X 1.324(8) . ?
N1X C2X 1.407(8) . ?
N1X C3X 1.477(8) . ?
C1X H1X 0.9500 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
C2X H2X4 0.9800 . ?
C2X H2X5 0.9800 . ?
C2X H2X6 0.9800 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
C3X H3X4 0.9800 . ?
C3X H3X5 0.9800 . ?
C3X H3X6 0.9800 . ?
O1W C1W 1.242(7) . ?
O1W K1 2.812(5) 4_565 ?
N1W C1W 1.310(8) . ?
N1W C3W 1.448(8) . ?
N1W C2W 1.455(8) . ?
C1W K1 3.331(6) 4_565 ?
C1W H1W 0.9500 . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
C2W H2W4 0.9800 . ?
C2W H2W5 0.9800 . ?
C2W H2W6 0.9800 . ?
C3W H3W1 0.9800 . ?
C3W H3W2 0.9800 . ?
C3W H3W3 0.9800 . ?
C3W H3W4 0.9800 . ?
C3W H3W5 0.9800 . ?
C3W H3W6 0.9800 . ?
O1V C1V 1.233(9) . ?
O1V K3 3.126(10) 2_565 ?
N1V C1V 1.273(9) . ?
N1V C2V 1.437(9) . ?
N1V C3V 1.482(9) . ?
C1V K3 3.259(8) 2_565 ?
C1V H1V 0.9500 . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
C2V H2V4 0.9800 . ?
C2V H2V5 0.9800 . ?
C2V H2V6 0.9800 . ?
C3V H3V1 0.9800 . ?
C3V H3V2 0.9800 . ?
C3V H3V3 0.9800 . ?
C3V H3V4 0.9800 . ?
C3V H3V5 0.9800 . ?
C3V H3V6 0.9800 . ?
O1U C1U 1.246(8) . ?
O1U K4 2.561(6) 2_564 ?
N1U C1U 1.348(8) . ?
N1U C3U 1.436(8) . ?
N1U C2U 1.436(8) . ?
C1U H1U 0.9500 . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
C2U H2U4 0.9800 . ?
C2U H2U5 0.9800 . ?
C2U H2U6 0.9800 . ?
C3U H3U1 0.9800 . ?
C3U H3U2 0.9800 . ?
C3U H3U3 0.9800 . ?
C3U H3U4 0.9800 . ?
C3U H3U5 0.9800 . ?
C3U H3U6 0.9800 . ?
O1T C1T 1.278(9) . ?
N1T C1T 1.333(9) . ?
N1T C3T 1.426(8) . ?
N1T C2T 1.446(8) . ?
C1T H1T 0.9500 . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
C2T H2T4 0.9800 . ?
C2T H2T5 0.9800 . ?
C2T H2T6 0.9800 . ?
C3T H3T1 0.9800 . ?
C3T H3T2 0.9800 . ?
C3T H3T3 0.9800 . ?
C3T H3T4 0.9800 . ?
C3T H3T5 0.9800 . ?
C3T H3T6 0.9800 . ?
O1S C1S 1.234(7) . ?
N1S C1S 1.315(7) . ?
N1S C2S 1.433(8) . ?
N1S C3S 1.447(8) . ?
C1S H1S 0.9500 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C2S H2S4 0.9800 . ?
C2S H2S5 0.9800 . ?
C2S H2S6 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C3S H3S4 0.9800 . ?
C3S H3S5 0.9800 . ?
C3S H3S6 0.9800 . ?
O1R C1R 1.249(12) . ?
N1R C1R 1.331(12) . ?
N1R C3R 1.435(11) . ?
N1R C2R 1.448(11) . ?
C1R H1R 0.9500 . ?
C2R H2R1 0.9800 . ?
C2R H2R2 0.9800 . ?
C2R H2R3 0.9800 . ?
C2R H2R4 0.9800 . ?
C2R H2R5 0.9800 . ?
C2R H2R6 0.9800 . ?
C3R H3R1 0.9800 . ?
C3R H3R2 0.9800 . ?
C3R H3R3 0.9800 . ?
C3R H3R4 0.9800 . ?
C3R H3R5 0.9800 . ?
C3R H3R6 0.9800 . ?
N1O C1O 1.320(13) . ?
N1O C2O 1.407(14) . ?
N1O C3O 1.451(14) . ?
O1O C1O 1.262(14) . ?
C1O H1O 0.9500 . ?
C2O H2O1 0.9800 . ?
C2O H2O2 0.9800 . ?
C2O H2O3 0.9800 . ?
C2O H2O4 0.9800 . ?
C2O H2O5 0.9800 . ?
C2O H2O6 0.9800 . ?
C3O H3O1 0.9800 . ?
C3O H3O2 0.9800 . ?
C3O H3O3 0.9800 . ?
C3O H3O4 0.9800 . ?
C3O H3O5 0.9800 . ?
C3O H3O6 0.9800 . ?
O1Q C1Q 1.257(13) . ?
O1Q K4 2.831(15) 2_564 ?
N1Q C1Q 1.306(10) . ?
N1Q C2Q 1.451(10) . ?
N1Q C3Q 1.458(10) . ?
C1Q H1Q 0.9500 . ?
C2Q H2Q1 0.9800 . ?
C2Q H2Q2 0.9800 . ?
C2Q H2Q3 0.9800 . ?
C2Q H2Q4 0.9800 . ?
C2Q H2Q5 0.9800 . ?
C2Q H2Q6 0.9800 . ?
C3Q H3Q1 0.9800 . ?
C3Q H3Q2 0.9800 . ?
C3Q H3Q3 0.9800 . ?
C3Q H3Q4 0.9800 . ?
C3Q H3Q5 0.9800 . ?
C3Q H3Q6 0.9800 . ?
O1P C1P 1.239(13) . ?
O1P K4 2.61(3) 2_564 ?
N1P C1P 1.322(13) . ?
N1P C2P 1.439(12) . ?
N1P C3P 1.455(12) . ?
C1P K4 3.192(14) 2_564 ?
C1P H1P 0.9500 . ?
C2P H2P1 0.9800 . ?
C2P H2P2 0.9800 . ?
C2P H2P3 0.9800 . ?
C2P H2P4 0.9800 . ?
C2P H2P5 0.9800 . ?
C2P H2P6 0.9800 . ?
C3P H3P1 0.9800 . ?
C3P H3P2 0.9800 . ?
C3P H3P3 0.9800 . ?
C3P H3P4 0.9800 . ?
C3P H3P5 0.9800 . ?
C3P H3P6 0.9800 . ?
C4E C3E 1.540(13) . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C3E O1E 1.436(12) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
O1E C1E 1.397(12) . ?
C1E C2E 1.572(13) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
