#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:36:12 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129716.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_4129716
loop_
_publ_author_name
'Stauber, Julia M.'
'Bloch, Eric D.'
'Vogiatzis, Konstantinos D.'
'Zheng, Shao-Liang'
'Hadt, Ryan G.'
'Hayes, Dugan'
'Chen, Lin X.'
'Gagliardi, Laura'
'Nocera, Daniel G.'
'Cummins, Christopher C.'
_publ_section_title
;
 Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A
 Cryptand-Encapsulated Co-O-Co Unit.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15354
_journal_page_last               15357
_journal_paper_doi               10.1021/jacs.5b09827
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C86 H137 Co2 K2 N12 O19.44'
_chemical_formula_weight         1846.14
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0171(7)
_cell_length_b                   13.0171(7)
_cell_length_c                   29.7312(16)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.26
_cell_volume                     4362.9(4)
_computing_cell_refinement       'SAINT 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2 v2014.3.0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector  
;
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1969
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+53.3296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                3689
_reflns_number_total             5149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b09827_si_002.cif
_cod_data_source_block           Co-O-Co_mixed
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     -P3
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4129716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 1.0000 0.18282(7) 0.0359(5) Uani 0.938(3) 3 d SP . 1
O1 O 1.0000 1.0000 0.2501(4) 0.068(3) Uani 0.938(3) 3 d SP . 1
Co2 Co 1.0000 1.0000 0.31717(7) 0.0360(5) Uani 0.938(3) 3 d SP . 1
Co1A Co 1.0000 1.0000 0.1480(11) 0.0359(5) Uani 0.062(3) 3 d SP . 2
Co2A Co 1.0000 1.0000 0.3514(11) 0.0360(5) Uani 0.062(3) 3 d SP . 2
C1 C 0.9686(7) 1.0893(6) 0.0789(3) 0.0394(17) Uani 1 1 d . . .
H1A H 0.9202 1.0670 0.0511 0.047 Uiso 1 1 calc R . .
H1B H 1.0415 1.1665 0.0736 0.047 Uiso 1 1 calc R . .
C2 C 0.8992(7) 1.1003(7) 0.1175(3) 0.0403(18) Uani 1 1 d . . .
H2A H 0.8800 1.1632 0.1105 0.048 Uiso 1 1 calc R . .
H2B H 0.8236 1.0247 0.1210 0.048 Uiso 1 1 calc R . .
C3 C 1.0448(6) 1.2432(6) 0.1662(2) 0.0350(16) Uani 1 1 d . . .
C4 C 1.1102(6) 1.2742(6) 0.2094(2) 0.0359(16) Uani 1 1 d . . .
C5 C 1.2352(7) 1.3349(6) 0.2100(2) 0.0396(17) Uani 1 1 d . . .
H5 H 1.2773 1.3580 0.1824 0.047 Uiso 1 1 calc R . .
C6 C 1.2982(7) 1.3618(7) 0.2500(3) 0.0440(19) Uani 1 1 d . . .
C7 C 1.2355(7) 1.3350(6) 0.2901(3) 0.0402(18) Uani 1 1 d . . .
H7 H 1.2776 1.3579 0.3177 0.048 Uiso 1 1 calc R . .
C8 C 1.1104(6) 1.2746(6) 0.2906(2) 0.0356(16) Uani 1 1 d . . .
C9 C 1.0513(6) 1.2448(7) 0.2499(3) 0.0398(18) Uani 1 1 d . . .
H9 H 0.9670 1.2025 0.2499 0.048 Uiso 1 1 calc R . .
C10 C 1.0451(6) 1.2436(6) 0.3336(2) 0.0354(16) Uani 1 1 d . . .
C11 C 0.8986(7) 1.1000(7) 0.3825(2) 0.0394(17) Uani 1 1 d . . .
H11A H 0.8230 1.0243 0.3790 0.047 Uiso 1 1 calc R . .
H11B H 0.8793 1.1629 0.3895 0.047 Uiso 1 1 calc R . .
C12 C 0.9687(7) 1.0891(6) 0.4213(3) 0.0390(17) Uani 1 1 d . . .
H12A H 1.0415 1.1663 0.4264 0.047 Uiso 1 1 calc R . .
H12B H 0.9204 1.0669 0.4491 0.047 Uiso 1 1 calc R . .
C13 C 1.4321(8) 1.4071(10) 0.2498(3) 0.060(3) Uani 1 1 d . . .
C14 C 1.4904(8) 1.4813(11) 0.2916(3) 0.078(3) Uani 1 1 d . . .
H14A H 1.4820 1.5520 0.2915 0.117 Uiso 1 1 d R . .
H14B H 1.5748 1.5054 0.2918 0.117 Uiso 1 1 d R . .
H14C H 1.4519 1.4337 0.3184 0.117 Uiso 1 1 d R . .
C15 C 1.4902(8) 1.4801(11) 0.2085(3) 0.079(3) Uani 1 1 d . . .
H15A H 1.4495 1.4339 0.1817 0.118 Uiso 1 1 d R . .
H15B H 1.5737 1.5011 0.2076 0.118 Uiso 1 1 d R . .
H15C H 1.4849 1.5526 0.2093 0.118 Uiso 1 1 d R . .
C16 C 1.4552(9) 1.3032(11) 0.2498(4) 0.082(3) Uani 1 1 d . . .
H16A H 1.4244 1.2578 0.2777 0.123 Uiso 1 1 d R . .
H16B H 1.5406 1.3327 0.2476 0.123 Uiso 1 1 d R . .
H16C H 1.4148 1.2519 0.2240 0.123 Uiso 1 1 d R . .
N1 N 1.0000 1.0000 0.0893(3) 0.034(2) Uani 1 3 d S . .
N2 N 0.9664(5) 1.1292(5) 0.1600(2) 0.0385(14) Uani 1 1 d . . .
N3 N 0.9661(5) 1.1290(5) 0.3399(2) 0.0389(15) Uani 1 1 d . . .
N4 N 1.0000 1.0000 0.4109(3) 0.034(2) Uani 1 3 d S . .
O2 O 1.0650(5) 1.3256(5) 0.13897(18) 0.0458(13) Uani 1 1 d . . .
O3 O 1.0652(5) 1.3263(5) 0.36097(19) 0.0468(13) Uani 1 1 d . . .
K1 K 0.6667 0.3333 0.00649(8) 0.0252(5) Uani 1 3 d SU . .
N11 N 0.6667 0.3333 -0.0934(3) 0.0195(16) Uani 1 3 d SDU . .
C21 C 0.7852(18) 0.356(3) -0.1076(9) 0.0182(19) Uani 0.33 1 d PDU A -1
H21A H 0.8404 0.4424 -0.1076 0.022 Uiso 0.33 1 calc PR A -1
H21B H 0.7792 0.3277 -0.1390 0.022 Uiso 0.33 1 calc PR A -1
C22 C 0.839(3) 0.298(2) -0.0794(7) 0.0178(19) Uani 0.33 1 d PDU A -1
H22A H 0.7851 0.2109 -0.0791 0.021 Uiso 0.33 1 calc PR A -1
H22B H 0.9157 0.3152 -0.0922 0.021 Uiso 0.33 1 calc PR A -1
O21 O 0.8549(18) 0.344(2) -0.0347(6) 0.0140(15) Uani 0.33 1 d PDU A -1
C23 C 0.9143(19) 0.2977(19) -0.0077(6) 0.0176(18) Uani 0.33 1 d PDU A -1
H23A H 0.9903 0.3163 -0.0221 0.021 Uiso 0.33 1 calc PR A -1
H23B H 0.8644 0.2104 -0.0053 0.021 Uiso 0.33 1 calc PR A -1
C24 C 0.9370(15) 0.3504(17) 0.0372(6) 0.0173(19) Uani 0.33 1 d PDU A -1
H24A H 0.9861 0.3264 0.0549 0.021 Uiso 0.33 1 calc PR A -1
H24B H 0.9798 0.4380 0.0351 0.021 Uiso 0.33 1 calc PR A -1
O22 O 0.8236(12) 0.3081(16) 0.0585(4) 0.016(2) Uani 0.33 1 d PDU A -1
C25 C 0.8400(16) 0.359(2) 0.1026(6) 0.020(3) Uani 0.33 1 d PDU A -1
H25A H 0.8671 0.4448 0.1005 0.025 Uiso 0.33 1 calc PR A -1
H25B H 0.8997 0.3489 0.1196 0.025 Uiso 0.33 1 calc PR A -1
C26 C 0.7216(18) 0.294(2) 0.1249(6) 0.022(3) Uani 0.33 1 d PDU A -1
H26A H 0.6900 0.2076 0.1212 0.026 Uiso 0.33 1 calc PR A -1
H26B H 0.7322 0.3114 0.1575 0.026 Uiso 0.33 1 calc PR A -1
C31 C 0.626(3) 0.4151(19) -0.1095(8) 0.0182(19) Uani 0.33 1 d PDU A -1
H31A H 0.5393 0.3769 -0.1046 0.022 Uiso 0.33 1 calc PR A -1
H31B H 0.6402 0.4266 -0.1423 0.022 Uiso 0.33 1 calc PR A -1
C32 C 0.685(2) 0.535(2) -0.0870(8) 0.0178(19) Uani 0.33 1 d PDU A -1
H32A H 0.7724 0.5708 -0.0883 0.021 Uiso 0.33 1 calc PR A -1
H32B H 0.6635 0.5886 -0.1028 0.021 Uiso 0.33 1 calc PR A -1
O31 O 0.6469(18) 0.5207(18) -0.0412(6) 0.0140(15) Uani 0.33 1 d PDU A -1
C33 C 0.696(2) 0.6291(17) -0.0163(6) 0.0176(18) Uani 0.33 1 d PDU A -1
H33A H 0.6819 0.6869 -0.0326 0.021 Uiso 0.33 1 calc PR A -1
H33B H 0.7831 0.6631 -0.0135 0.021 Uiso 0.33 1 calc PR A -1
C34 C 0.643(2) 0.608(2) 0.0286(6) 0.0173(19) Uani 0.33 1 d PDU A -1
H34A H 0.6792 0.6838 0.0457 0.021 Uiso 0.33 1 calc PR A -1
H34B H 0.5569 0.5788 0.0259 0.021 Uiso 0.33 1 calc PR A -1
O32 O 0.6621(12) 0.5227(16) 0.0521(4) 0.016(2) Uani 0.33 1 d PDU A -1
C35 C 0.6021(17) 0.492(2) 0.0946(6) 0.020(3) Uani 0.33 1 d PDU A -1
H35A H 0.5168 0.4345 0.0904 0.025 Uiso 0.33 1 calc PR A -1
H35B H 0.6096 0.5641 0.1093 0.025 Uiso 0.33 1 calc PR A -1
C36 C 0.6594(18) 0.440(2) 0.1230(6) 0.022(3) Uani 0.33 1 d PDU A -1
H36A H 0.7463 0.4940 0.1230 0.026 Uiso 0.33 1 calc PR A -1
H36B H 0.6314 0.4331 0.1544 0.026 Uiso 0.33 1 calc PR A -1
C41 C 0.580(2) 0.2177(19) -0.1135(9) 0.0182(19) Uani 0.33 1 d PDU A -1
H41A H 0.6104 0.1618 -0.1111 0.022 Uiso 0.33 1 calc PR A -1
H41B H 0.5691 0.2286 -0.1457 0.022 Uiso 0.33 1 calc PR A -1
C42 C 0.463(2) 0.167(3) -0.0895(8) 0.0178(19) Uani 0.33 1 d PDU A -1
H42A H 0.4337 0.2243 -0.0909 0.021 Uiso 0.33 1 calc PR A -1
H42B H 0.4037 0.0931 -0.1046 0.021 Uiso 0.33 1 calc PR A -1
O41 O 0.4746(16) 0.142(2) -0.0435(6) 0.0140(15) Uani 0.33 1 d PDU A -1
C43 C 0.3617(16) 0.079(2) -0.0218(7) 0.0176(18) Uani 0.33 1 d PDU A -1
H43A H 0.3080 0.0078 -0.0397 0.021 Uiso 0.33 1 calc PR A -1
H43B H 0.3255 0.1296 -0.0193 0.021 Uiso 0.33 1 calc PR A -1
C44 C 0.378(2) 0.0423(16) 0.0233(7) 0.0173(19) Uani 0.33 1 d PDU A -1
H44A H 0.2992 -0.0099 0.0372 0.021 Uiso 0.33 1 calc PR A -1
H44B H 0.4204 -0.0024 0.0211 0.021 Uiso 0.33 1 calc PR A -1
O42 O 0.4442(12) 0.1468(15) 0.0504(5) 0.016(2) Uani 0.33 1 d PDU A -1
C45 C 0.4668(19) 0.119(2) 0.0943(5) 0.020(3) Uani 0.33 1 d PDU A -1
H45A H 0.5241 0.0896 0.0928 0.025 Uiso 0.33 1 calc PR A -1
H45B H 0.3924 0.0558 0.1081 0.025 Uiso 0.33 1 calc PR A -1
C46 C 0.5169(17) 0.230(2) 0.1217(6) 0.022(3) Uani 0.33 1 d PDU A -1
H46A H 0.4619 0.2618 0.1200 0.026 Uiso 0.33 1 calc PR A -1
H46B H 0.5209 0.2103 0.1536 0.026 Uiso 0.33 1 calc PR A -1
N12 N 0.6345(10) 0.323(2) 0.1077(5) 0.024(4) Uani 0.33 1 d PDU A -1
K2 K 0.6667 0.3333 0.49349(8) 0.0251(5) Uani 1 3 d SU . .
N51 N 0.6667 0.3333 0.5933(3) 0.0187(16) Uani 1 3 d SDU . .
C51 C 0.7850(18) 0.354(3) 0.6080(9) 0.0172(18) Uani 0.33 1 d PDU B -2
H51A H 0.7777 0.3242 0.6391 0.021 Uiso 0.33 1 calc PR B -2
H51B H 0.8406 0.4409 0.6087 0.021 Uiso 0.33 1 calc PR B -2
C52 C 0.838(2) 0.298(2) 0.5792(7) 0.0174(19) Uani 0.33 1 d PDU B -2
H52A H 0.9155 0.3148 0.5919 0.021 Uiso 0.33 1 calc PR B -2
H52B H 0.7851 0.2108 0.5787 0.021 Uiso 0.33 1 calc PR B -2
O51 O 0.8546(18) 0.344(2) 0.5346(5) 0.0136(15) Uani 0.33 1 d PDU B -2
C53 C 0.9148(19) 0.2989(19) 0.5076(6) 0.0179(18) Uani 0.33 1 d PDU B -2
H53A H 0.8654 0.2115 0.5053 0.022 Uiso 0.33 1 calc PR B -2
H53B H 0.9909 0.3181 0.5220 0.022 Uiso 0.33 1 calc PR B -2
C54 C 0.9368(15) 0.3517(17) 0.4628(6) 0.0167(19) Uani 0.33 1 d PDU B -2
H54A H 0.9788 0.4393 0.4651 0.020 Uiso 0.33 1 calc PR B -2
H54B H 0.9865 0.3286 0.4452 0.020 Uiso 0.33 1 calc PR B -2
O52 O 0.8237(12) 0.3088(16) 0.4414(4) 0.016(2) Uani 0.33 1 d PDU B -2
C55 C 0.8395(16) 0.358(2) 0.3971(5) 0.019(3) Uani 0.33 1 d PDU B -2
H55A H 0.8979 0.3461 0.3800 0.023 Uiso 0.33 1 calc PR B -2
H55B H 0.8682 0.4443 0.3987 0.023 Uiso 0.33 1 calc PR B -2
C56 C 0.7208(17) 0.295(2) 0.3750(6) 0.021(3) Uani 0.33 1 d PDU B -2
H56A H 0.7315 0.3124 0.3424 0.025 Uiso 0.33 1 calc PR B -2
H56B H 0.6887 0.2082 0.3785 0.025 Uiso 0.33 1 calc PR B -2
C61 C 0.626(3) 0.4155(19) 0.6093(8) 0.0172(18) Uani 0.33 1 d PDU B -2
H61A H 0.6392 0.4266 0.6421 0.021 Uiso 0.33 1 calc PR B -2
H61B H 0.5389 0.3772 0.6042 0.021 Uiso 0.33 1 calc PR B -2
C62 C 0.685(2) 0.5357(19) 0.5872(7) 0.0174(19) Uani 0.33 1 d PDU B -2
H62A H 0.6622 0.5886 0.6030 0.021 Uiso 0.33 1 calc PR B -2
H62B H 0.7718 0.5718 0.5887 0.021 Uiso 0.33 1 calc PR B -2
O61 O 0.6472(18) 0.5218(18) 0.5414(6) 0.0136(15) Uani 0.33 1 d PDU B -2
C63 C 0.697(2) 0.6301(17) 0.5164(6) 0.0179(18) Uani 0.33 1 d PDU B -2
H63A H 0.7837 0.6636 0.5135 0.022 Uiso 0.33 1 calc PR B -2
H63B H 0.6829 0.6883 0.5326 0.022 Uiso 0.33 1 calc PR B -2
C64 C 0.643(3) 0.609(2) 0.4714(6) 0.0167(19) Uani 0.33 1 d PDU B -2
H64A H 0.5573 0.5794 0.4741 0.020 Uiso 0.33 1 calc PR B -2
H64B H 0.6797 0.6840 0.4542 0.020 Uiso 0.33 1 calc PR B -2
O62 O 0.6622(13) 0.5230(16) 0.4482(4) 0.016(2) Uani 0.33 1 d PDU B -2
C65 C 0.6030(17) 0.493(2) 0.4056(6) 0.019(3) Uani 0.33 1 d PDU B -2
H65A H 0.6108 0.5646 0.3909 0.023 Uiso 0.33 1 calc PR B -2
H65B H 0.5175 0.4352 0.4098 0.023 Uiso 0.33 1 calc PR B -2
C66 C 0.6594(18) 0.439(2) 0.3771(6) 0.021(3) Uani 0.33 1 d PDU B -2
H66A H 0.6313 0.4332 0.3458 0.025 Uiso 0.33 1 calc PR B -2
H66B H 0.7464 0.4933 0.3771 0.025 Uiso 0.33 1 calc PR B -2
C71 C 0.580(2) 0.2167(19) 0.6134(9) 0.0172(18) Uani 0.33 1 d PDU B -2
H71A H 0.5696 0.2268 0.6458 0.021 Uiso 0.33 1 calc PR B -2
H71B H 0.6102 0.1606 0.6105 0.021 Uiso 0.33 1 calc PR B -2
C72 C 0.463(2) 0.168(3) 0.5895(8) 0.0174(19) Uani 0.33 1 d PDU B -2
H72A H 0.4031 0.0947 0.6046 0.021 Uiso 0.33 1 calc PR B -2
H72B H 0.4358 0.2266 0.5907 0.021 Uiso 0.33 1 calc PR B -2
O71 O 0.4746(16) 0.143(2) 0.5436(6) 0.0136(15) Uani 0.33 1 d PDU B -2
C73 C 0.3616(16) 0.079(2) 0.5219(7) 0.0179(18) Uani 0.33 1 d PDU B -2
H73A H 0.3255 0.1299 0.5193 0.022 Uiso 0.33 1 calc PR B -2
H73B H 0.3077 0.0080 0.5398 0.022 Uiso 0.33 1 calc PR B -2
C74 C 0.378(2) 0.0424(16) 0.4768(6) 0.0167(19) Uani 0.33 1 d PDU B -2
H74A H 0.4208 -0.0022 0.4790 0.020 Uiso 0.33 1 calc PR B -2
H74B H 0.2995 -0.0099 0.4627 0.020 Uiso 0.33 1 calc PR B -2
O72 O 0.4444(12) 0.1468(15) 0.4498(5) 0.016(2) Uani 0.33 1 d PDU B -2
C75 C 0.4667(18) 0.1187(19) 0.4058(5) 0.019(3) Uani 0.33 1 d PDU B -2
H75A H 0.3921 0.0565 0.3921 0.023 Uiso 0.33 1 calc PR B -2
H75B H 0.5233 0.0888 0.4074 0.023 Uiso 0.33 1 calc PR B -2
C76 C 0.5181(17) 0.230(2) 0.3782(6) 0.021(3) Uani 0.33 1 d PDU B -2
H76A H 0.5225 0.2093 0.3465 0.025 Uiso 0.33 1 calc PR B -2
H76B H 0.4628 0.2615 0.3794 0.025 Uiso 0.33 1 calc PR B -2
N52 N 0.6345(10) 0.323(2) 0.3919(5) 0.023(4) Uani 0.33 1 d PDU B -2
C1S C 0.503(4) 0.930(5) 0.250(2) 0.031(6) Uani 0.109(5) 1 d PDU . -3
H1SA H 0.4847 0.9940 0.2462 0.047 Uiso 0.109(5) 1 d PR . -3
H1SB H 0.5423 0.9382 0.2786 0.047 Uiso 0.109(5) 1 d PR . -3
H1SC H 0.5547 0.9334 0.2252 0.047 Uiso 0.109(5) 1 d PR . -3
C2S C 0.380(4) 0.820(3) 0.246(3) 0.037(5) Uani 0.109(5) 1 d PDU . -3
H2SA H 0.3308 0.8352 0.2677 0.044 Uiso 0.109(5) 1 calc PR . -3
H2SB H 0.3514 0.8259 0.2159 0.044 Uiso 0.109(5) 1 calc PR . -3
O1S O 0.341(5) 0.699(3) 0.2514(13) 0.039(5) Uani 0.109(5) 1 d PDU . -3
C3S C 0.418(5) 0.653(4) 0.247(3) 0.039(5) Uani 0.109(5) 1 d PDU . -3
H3SA H 0.4707 0.6940 0.2733 0.046 Uiso 0.109(5) 1 d PR . -3
H3SB H 0.4708 0.6813 0.2207 0.046 Uiso 0.109(5) 1 d PR . -3
C4S C 0.389(6) 0.524(4) 0.254(3) 0.040(6) Uani 0.109(5) 1 d PDU . -3
H4SA H 0.4633 0.5231 0.2554 0.060 Uiso 0.109(5) 1 d PR . -3
H4SB H 0.3428 0.4906 0.2812 0.060 Uiso 0.109(5) 1 d PR . -3
H4SC H 0.3429 0.4776 0.2276 0.060 Uiso 0.109(5) 1 d PR . -3
C1T C 0.485(9) 0.843(7) 0.225(4) 0.031(6) Uani 0.057(5) 1 d PDU . -4
H1TA H 0.4584 0.8656 0.1981 0.047 Uiso 0.057(5) 1 d PR . -4
H1TB H 0.4568 0.8647 0.2519 0.047 Uiso 0.057(5) 1 d PR . -4
H1TC H 0.5723 0.8841 0.2255 0.047 Uiso 0.057(5) 1 d PR . -4
C2T C 0.406(8) 0.708(7) 0.230(3) 0.037(5) Uani 0.057(5) 1 d PDU . -4
H2TA H 0.3193 0.6750 0.2266 0.044 Uiso 0.057(5) 1 d PR . -4
H2TB H 0.4328 0.6941 0.2006 0.044 Uiso 0.057(5) 1 d PR . -4
O1T O 0.425(6) 0.634(6) 0.260(3) 0.039(5) Uani 0.057(5) 1 d PDU . -4
C3T C 0.527(6) 0.624(7) 0.256(4) 0.039(5) Uani 0.057(5) 1 d PDU . -4
H3TA H 0.5681 0.6582 0.2846 0.046 Uiso 0.057(5) 1 d PR . -4
H3TB H 0.5847 0.6732 0.2321 0.046 Uiso 0.057(5) 1 d PR . -4
C4T C 0.533(10) 0.511(9) 0.249(5) 0.040(6) Uani 0.057(5) 1 d PDU . -4
H4TA H 0.6139 0.5247 0.2518 0.060 Uiso 0.057(5) 1 d PR . -4
H4TB H 0.4835 0.4583 0.2729 0.060 Uiso 0.057(5) 1 d PR . -4
H4TC H 0.5004 0.4735 0.2196 0.060 Uiso 0.057(5) 1 d PR . -4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O1 Co1 N2 109.29(18) . 2_765
O1 Co1 N2 109.29(18) . 3_675
N2 Co1 N2 109.65(18) 2_765 3_675
O1 Co1 N2 109.29(18) . .
N2 Co1 N2 109.65(18) 2_765 .
N2 Co1 N2 109.65(18) 3_675 .
O1 Co1 Co2 0.000(1) . .
N2 Co1 Co2 109.29(18) 2_765 .
N2 Co1 Co2 109.29(18) 3_675 .
N2 Co1 Co2 109.29(18) . .
Co2 O1 Co1 180.0 . .
O1 Co2 N3 109.23(18) . .
O1 Co2 N3 109.24(18) . 3_675
N3 Co2 N3 109.71(18) . 3_675
O1 Co2 N3 109.24(18) . 2_765
N3 Co2 N3 109.71(18) . 2_765
N3 Co2 N3 109.71(18) 3_675 2_765
N1 Co1A N2 100.4(10) . .
N1 Co1A N2 100.4(10) . 2_765
N2 Co1A N2 116.8(6) . 2_765
N1 Co1A N2 100.4(10) . 3_675
N2 Co1A N2 116.8(6) . 3_675
N2 Co1A N2 116.8(6) 2_765 3_675
N1 Co1A C2 68.2(7) . 2_765
N2 Co1A C2 139.0(5) . 2_765
N2 Co1A C2 37.2(3) 2_765 2_765
N2 Co1A C2 104.1(4) 3_675 2_765
N1 Co1A C2 68.2(7) . 3_675
N2 Co1A C2 104.1(4) . 3_675
N2 Co1A C2 139.0(5) 2_765 3_675
N2 Co1A C2 37.2(3) 3_675 3_675
C2 Co1A C2 107.0(8) 2_765 3_675
N1 Co1A C1 34.5(5) . 2_765
N2 Co1A C1 117.0(10) . 2_765
N2 Co1A C1 66.0(6) 2_765 2_765
N2 Co1A C1 113.6(9) 3_675 2_765
C2 Co1A C1 35.6(4) 2_765 2_765
C2 Co1A C1 93.9(10) 3_675 2_765
N1 Co1A C1 34.5(5) . 3_675
N2 Co1A C1 113.6(9) . 3_675
N2 Co1A C1 117.0(10) 2_765 3_675
N2 Co1A C1 66.0(6) 3_675 3_675
C2 Co1A C1 79.9(8) 2_765 3_675
C2 Co1A C1 35.6(4) 3_675 3_675
C1 Co1A C1 58.7(8) 2_765 3_675
N1 Co1A Co2A 180.000(4) . .
N2 Co1A Co2A 79.6(10) . .
N2 Co1A Co2A 79.6(10) 2_765 .
N2 Co1A Co2A 79.6(10) 3_675 .
C2 Co1A Co2A 111.8(7) 2_765 .
C2 Co1A Co2A 111.8(7) 3_675 .
C1 Co1A Co2A 145.5(5) 2_765 .
C1 Co1A Co2A 145.5(5) 3_675 .
N4 Co2A N3 100.0(10) . .
N4 Co2A N3 100.0(10) . 2_765
N3 Co2A N3 117.1(6) . 2_765
N4 Co2A N3 100.0(10) . 3_675
N3 Co2A N3 117.1(6) . 3_675
N3 Co2A N3 117.1(6) 2_765 3_675
N4 Co2A C11 67.8(7) . 3_675
N3 Co2A C11 104.0(4) . 3_675
N3 Co2A C11 138.8(6) 2_765 3_675
N3 Co2A C11 37.1(3) 3_675 3_675
N4 Co2A C11 67.8(7) . 2_765
N3 Co2A C11 138.8(6) . 2_765
N3 Co2A C11 37.1(3) 2_765 2_765
N3 Co2A C11 104.0(4) 3_675 2_765
C11 Co2A C11 106.6(8) 3_675 2_765
N4 Co2A C12 34.1(5) . 3_675
N3 Co2A C12 113.2(10) . 3_675
N3 Co2A C12 116.5(10) 2_765 3_675
N3 Co2A C12 65.9(6) 3_675 3_675
C11 Co2A C12 35.6(4) 3_675 3_675
C11 Co2A C12 79.4(8) 2_765 3_675
N4 Co2A C12 34.1(5) . 2_765
N3 Co2A C12 116.5(10) . 2_765
N3 Co2A C12 65.9(6) 2_765 2_765
N3 Co2A C12 113.2(10) 3_675 2_765
C11 Co2A C12 93.4(10) 3_675 2_765
C11 Co2A C12 35.6(4) 2_765 2_765
C12 Co2A C12 58.2(8) 3_675 2_765
N4 Co2A Co1A 180.000(5) . .
N3 Co2A Co1A 80.0(10) . .
N3 Co2A Co1A 80.0(10) 2_765 .
N3 Co2A Co1A 80.0(10) 3_675 .
C11 Co2A Co1A 112.2(7) 3_675 .
C11 Co2A Co1A 112.2(7) 2_765 .
C12 Co2A Co1A 145.9(5) 3_675 .
C12 Co2A Co1A 145.9(5) 2_765 .
N1 C1 C2 109.6(7) . .
N1 C1 H1A 109.7 . .
C2 C1 H1A 109.7 . .
N1 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 111.6(6) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
O2 C3 N2 125.3(7) . .
O2 C3 C4 118.5(6) . .
N2 C3 C4 116.1(6) . .
C9 C4 C5 118.2(7) . .
C9 C4 C3 121.3(7) . .
C5 C4 C3 120.5(7) . .
C6 C5 C4 121.5(7) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C7 C6 C5 118.3(7) . .
C7 C6 C13 120.8(7) . .
C5 C6 C13 120.5(7) . .
C7 C6 C1S 114(2) . 3_675
C5 C6 C1S 114(2) . 3_675
C13 C6 C1S 43.1(17) . 3_675
C7 C6 C4S 101(2) . 1_665
C5 C6 C4S 107(2) . 1_665
C13 C6 C4S 67(2) . 1_665
C1S C6 C4S 24(2) 3_675 1_665
C7 C6 C1T 119(3) . 3_675
C5 C6 C1T 79(4) . 3_675
C13 C6 C1T 79(3) . 3_675
C1S C6 C1T 41(4) 3_675 3_675
C4S C6 C1T 29(4) 1_665 3_675
C6 C7 C8 121.3(7) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C9 C8 C7 118.2(7) . .
C9 C8 C10 121.2(7) . .
C7 C8 C10 120.5(7) . .
C4 C9 C8 122.2(7) . .
C4 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
O3 C10 N3 125.2(7) . .
O3 C10 C8 118.5(6) . .
N3 C10 C8 116.3(6) . .
N3 C11 C12 111.4(6) . .
N3 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N3 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N4 C12 C11 109.7(7) . .
N4 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
N4 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C1S C13 C4T 61(4) 3_675 1_665
C1S C13 C15 69(3) 3_675 .
C4T C13 C15 54(6) 1_665 .
C1S C13 C14 69(3) 3_675 .
C4T C13 C14 57(6) 1_665 .
C15 C13 C14 109.3(9) . .
C1S C13 C16 173(3) 3_675 .
C4T C13 C16 112(3) 1_665 .
C15 C13 C16 107.4(9) . .
C14 C13 C16 107.9(9) . .
C1S C13 C6 77(3) 3_675 .
C4T C13 C6 138(3) 1_665 .
C15 C13 C6 111.2(8) . .
C14 C13 C6 110.5(8) . .
C16 C13 C6 110.4(8) . .
C1S C13 C4S 13(3) 3_675 1_665
C4T C13 C4S 74(4) 1_665 1_665
C15 C13 C4S 78(2) . 1_665
C14 C13 C4S 72(2) . 1_665
C16 C13 C4S 174(2) . 1_665
C6 C13 C4S 64(2) . 1_665
C4T C14 C13 55(5) 1_665 .
C4T C14 C1S 52(5) 1_665 3_675
C13 C14 C1S 46.1(18) . 3_675
C4T C14 C3T 50(3) 1_665 1_665
C13 C14 C3T 88(3) . 1_665
C1S C14 C3T 49(3) 3_675 1_665
C4T C14 C4S 68(4) 1_665 1_665
C13 C14 C4S 62.1(18) . 1_665
C1S C14 C4S 19(3) 3_675 1_665
C3T C14 C4S 47(3) 1_665 1_665
C4T C14 H14A 87.4 1_665 .
C13 C14 H14A 109.9 . .
C1S C14 H14A 63.8 3_675 .
C3T C14 H14A 37.5 1_665 .
C4S C14 H14A 48.8 1_665 .
C4T C14 H14B 71.6 1_665 .
C13 C14 H14B 109.4 . .
C1S C14 H14B 123.0 3_675 .
C3T C14 H14B 89.8 1_665 .
C4S C14 H14B 134.4 1_665 .
H14A C14 H14B 109.5 . .
C4T C14 H14C 160.7 1_665 .
C13 C14 H14C 109.1 . .
C1S C14 H14C 126.5 3_675 .
C3T C14 H14C 147.0 1_665 .
C4S C14 H14C 115.6 1_665 .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4T C15 C13 56(6) 1_665 .
C4T C15 C1S 53(5) 1_665 3_675
C13 C15 C1S 46.6(17) . 3_675
C4T C15 H15A 163.4 1_665 .
C13 C15 H15A 109.3 . .
C1S C15 H15A 124.6 3_675 .
C4T C15 H15B 72.1 1_665 .
C13 C15 H15B 109.6 . .
C1S C15 H15B 125.1 3_675 .
H15A C15 H15B 109.5 . .
C4T C15 H15C 84.7 1_665 .
C13 C15 H15C 109.5 . .
C1S C15 H15C 62.9 3_675 .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.3 . .
C13 C16 H16B 109.9 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.2 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.4 . .
C1 N1 C1 115.5(3) 2_765 3_675
C1 N1 C1 115.5(3) 2_765 .
C1 N1 C1 115.5(3) 3_675 .
C1 N1 Co1A 102.4(5) 2_765 .
C1 N1 Co1A 102.4(5) 3_675 .
C1 N1 Co1A 102.4(5) . .
C3 N2 C2 115.5(6) . .
C3 N2 Co1A 127.2(5) . .
C2 N2 Co1A 89.1(9) . .
C3 N2 Co1 120.7(5) . .
C2 N2 Co1 114.6(5) . .
Co1A N2 Co1 29.7(9) . .
C10 N3 C11 115.6(6) . .
C10 N3 Co2A 127.0(5) . .
C11 N3 Co2A 89.5(9) . .
C10 N3 Co2 120.5(5) . .
C11 N3 Co2 114.6(5) . .
Co2A N3 Co2 29.2(10) . .
C12 N4 C12 115.5(3) 3_675 2_765
C12 N4 C12 115.5(3) 3_675 .
C12 N4 C12 115.5(3) 2_765 .
C12 N4 Co2A 102.4(5) 3_675 .
C12 N4 Co2A 102.4(5) 2_765 .
C12 N4 Co2A 102.4(5) . .
O21 K1 O21 100.8(5) . 3_665
O21 K1 O21 100.8(5) . 2_655
O21 K1 O21 100.8(5) 3_665 2_655
O21 K1 O22 62.7(4) . .
O21 K1 O22 120.5(6) 3_665 .
O21 K1 O22 137.0(5) 2_655 .
O21 K1 O22 137.0(5) . 3_665
O21 K1 O22 62.7(4) 3_665 3_665
O21 K1 O22 120.5(6) 2_655 3_665
O22 K1 O22 90.7(4) . 3_665
O21 K1 O22 120.5(6) . 2_655
O21 K1 O22 137.0(5) 3_665 2_655
O21 K1 O22 62.7(4) 2_655 2_655
O22 K1 O22 90.7(4) . 2_655
O22 K1 O22 90.7(4) 3_665 2_655
O21 K1 O32 126.1(6) . .
O21 K1 O32 128.9(5) 3_665 .
O21 K1 O32 55.7(5) 2_655 .
O22 K1 O32 100.2(4) . .
O22 K1 O32 89.5(5) 3_665 .
O22 K1 O32 9.6(3) 2_655 .
O21 K1 O32 55.7(5) . 3_665
O21 K1 O32 126.1(6) 3_665 3_665
O21 K1 O32 128.9(5) 2_655 3_665
O22 K1 O32 9.6(3) . 3_665
O22 K1 O32 100.2(4) 3_665 3_665
O22 K1 O32 89.5(5) 2_655 3_665
O32 K1 O32 99.1(4) . 3_665
O21 K1 O32 128.9(5) . 2_655
O21 K1 O32 55.7(5) 3_665 2_655
O21 K1 O32 126.1(6) 2_655 2_655
O22 K1 O32 89.5(5) . 2_655
O22 K1 O32 9.6(3) 3_665 2_655
O22 K1 O32 100.2(4) 2_655 2_655
O32 K1 O32 99.1(4) . 2_655
O32 K1 O32 99.1(4) 3_665 2_655
O21 K1 O41 4.5(6) . 2_655
O21 K1 O41 96.4(6) 3_665 2_655
O21 K1 O41 100.6(7) 2_655 2_655
O22 K1 O41 65.9(4) . 2_655
O22 K1 O41 135.8(6) 3_665 2_655
O22 K1 O41 124.6(5) 2_655 2_655
O32 K1 O41 129.7(5) . 2_655
O32 K1 O41 59.3(5) 3_665 2_655
O32 K1 O41 127.2(5) 2_655 2_655
O21 K1 O41 100.6(7) . .
O21 K1 O41 4.5(6) 3_665 .
O21 K1 O41 96.4(6) 2_655 .
O22 K1 O41 124.6(5) . .
O22 K1 O41 65.9(4) 3_665 .
O22 K1 O41 135.8(6) 2_655 .
O32 K1 O41 127.2(5) . .
O32 K1 O41 129.7(5) 3_665 .
O32 K1 O41 59.3(5) 2_655 .
O41 K1 O41 96.1(4) 2_655 .
O21 K1 O41 96.4(6) . 3_665
O21 K1 O41 100.6(7) 3_665 3_665
O21 K1 O41 4.5(6) 2_655 3_665
O22 K1 O41 135.8(6) . 3_665
O22 K1 O41 124.6(5) 3_665 3_665
O22 K1 O41 65.9(4) 2_655 3_665
O32 K1 O41 59.3(5) . 3_665
O32 K1 O41 127.2(5) 3_665 3_665
O32 K1 O41 129.7(5) 2_655 3_665
O41 K1 O41 96.1(4) 2_655 3_665
O41 K1 O41 96.1(4) . 3_665
C21 N11 C21 112.2(10) . 3_665
C21 N11 C21 112.1(10) . 2_655
C21 N11 C21 112.2(10) 3_665 2_655
C21 N11 C41 7.9(14) . 2_655
C21 N11 C41 112(2) 3_665 2_655
C21 N11 C41 106(3) 2_655 2_655
C21 N11 C41 106(3) . .
C21 N11 C41 7.9(14) 3_665 .
C21 N11 C41 112(2) 2_655 .
C41 N11 C41 104.9(13) 2_655 .
C21 N11 C41 112(2) . 3_665
C21 N11 C41 106(3) 3_665 3_665
C21 N11 C41 7.9(14) 2_655 3_665
C41 N11 C41 104.9(13) 2_655 3_665
C41 N11 C41 104.9(13) . 3_665
C21 N11 C31 8.7(16) . 3_665
C21 N11 C31 118.5(17) 3_665 3_665
C21 N11 C31 103.6(18) 2_655 3_665
C41 N11 C31 7(2) 2_655 3_665
C41 N11 C31 111.7(18) . 3_665
C41 N11 C31 104(2) 3_665 3_665
C21 N11 C31 103.6(18) . 2_655
C21 N11 C31 8.7(16) 3_665 2_655
C21 N11 C31 118.5(17) 2_655 2_655
C41 N11 C31 104(2) 2_655 2_655
C41 N11 C31 7(2) . 2_655
C41 N11 C31 111.7(18) 3_665 2_655
C31 N11 C31 110.2(10) 3_665 2_655
C21 N11 C31 118.5(17) . .
C21 N11 C31 103.6(18) 3_665 .
C21 N11 C31 8.7(17) 2_655 .
C41 N11 C31 111.7(18) 2_655 .
C41 N11 C31 104(2) . .
C41 N11 C31 7(2) 3_665 .
C31 N11 C31 110.1(10) 3_665 .
C31 N11 C31 110.2(10) 2_655 .
C21 N11 K1 106.6(12) . .
C21 N11 K1 106.6(12) 3_665 .
C21 N11 K1 106.6(12) 2_655 .
C41 N11 K1 113.8(11) 2_655 .
C41 N11 K1 113.8(11) . .
C41 N11 K1 113.8(11) 3_665 .
C31 N11 K1 108.8(10) 3_665 .
C31 N11 K1 108.8(10) 2_655 .
C31 N11 K1 108.8(10) . .
N11 C21 C22 115.9(16) . .
N11 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
N11 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
O21 C22 C21 108.7(16) . .
O21 C22 H22A 110.0 . .
C21 C22 H22A 110.0 . .
O21 C22 H22B 110.0 . .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.3 . .
C22 O21 C23 110.1(13) . .
C22 O21 K1 117.5(13) . .
C23 O21 K1 113.1(11) . .
O21 C23 C24 109.8(14) . .
O21 C23 K1 44.7(8) . .
C24 C23 K1 79.2(9) . .
O21 C23 H23A 109.7 . .
C24 C23 H23A 109.7 . .
K1 C23 H23A 153.2 . .
O21 C23 H23B 109.7 . .
C24 C23 H23B 109.7 . .
K1 C23 H23B 91.4 . .
H23A C23 H23B 108.2 . .
O22 C24 C23 107.1(12) . .
O22 C24 K1 44.8(8) . .
C23 C24 K1 76.9(9) . .
O22 C24 H24A 110.3 . .
C23 C24 H24A 110.3 . .
K1 C24 H24A 153.7 . .
O22 C24 H24B 110.3 . .
C23 C24 H24B 110.3 . .
K1 C24 H24B 91.4 . .
H24A C24 H24B 108.6 . .
C25 O22 C24 109.7(12) . .
C25 O22 K1 114.3(12) . .
C24 O22 K1 113.2(10) . .
O22 C25 C26 105.7(13) . .
O22 C25 H25A 110.6 . .
C26 C25 H25A 110.6 . .
O22 C25 H25B 110.6 . .
C26 C25 H25B 110.6 . .
H25A C25 H25B 108.7 . .
N12 C26 C25 114.4(14) . .
N12 C26 H26A 108.7 . .
C25 C26 H26A 108.7 . .
N12 C26 H26B 108.7 . .
C25 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
N11 C31 C32 114.8(18) . .
N11 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
N11 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
O31 C32 C31 108.8(15) . .
O31 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
O31 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
C33 O31 C32 114.1(15) . .
C33 O31 K1 112.7(12) . .
C32 O31 K1 113.5(13) . .
O31 C33 C34 110.6(14) . .
O31 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
O31 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
O32 C34 C33 109.6(14) . .
O32 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
O32 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C35 O32 C34 111.1(13) . .
C35 O32 K1 115.3(12) . .
C34 O32 K1 121.8(9) . .
O32 C35 C36 107.2(14) . .
O32 C35 H35A 110.3 . .
C36 C35 H35A 110.3 . .
O32 C35 H35B 110.3 . .
C36 C35 H35B 110.3 . .
H35A C35 H35B 108.5 . .
N12 C36 C35 113.5(17) . .
N12 C36 H36A 108.9 . .
C35 C36 H36A 108.9 . .
N12 C36 H36B 108.9 . .
C35 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
N11 C41 C42 110.2(19) . .
N11 C41 H41A 109.6 . .
C42 C41 H41A 109.6 . .
N11 C41 H41B 109.6 . .
C42 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
O41 C42 C41 110.6(16) . .
O41 C42 H42A 109.5 . .
C41 C42 H42A 109.5 . .
O41 C42 H42B 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C43 O41 C42 111.5(14) . .
C43 O41 K1 117.5(13) . .
C42 O41 K1 116.2(15) . .
O41 C43 C44 109.2(14) . .
O41 C43 H43A 109.8 . .
C44 C43 H43A 109.8 . .
O41 C43 H43B 109.8 . .
C44 C43 H43B 109.8 . .
H43A C43 H43B 108.3 . .
O42 C44 C43 108.8(14) . .
O42 C44 H44A 109.9 . .
C43 C44 H44A 109.9 . .
O42 C44 H44B 109.9 . .
C43 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
C45 O42 C44 112.0(13) . .
C45 O42 K1 111.6(10) . .
C44 O42 K1 113.8(11) . .
O42 C45 C46 107.0(13) . .
O42 C45 H45A 110.3 . .
C46 C45 H45A 110.3 . .
O42 C45 H45B 110.3 . .
C46 C45 H45B 110.3 . .
H45A C45 H45B 108.6 . .
N12 C46 C45 114.5(15) . .
N12 C46 H46A 108.6 . .
C45 C46 H46A 108.6 . .
N12 C46 H46B 108.6 . .
C45 C46 H46B 108.6 . .
H46A C46 H46B 107.6 . .
C26 N12 C46 108.5(16) . .
C26 N12 C36 111.4(13) . .
C46 N12 C36 111.6(12) . .
C26 N12 K1 104.6(10) . .
C46 N12 K1 112.6(10) . .
C36 N12 K1 108.0(13) . .
O51 K2 O51 100.7(5) 3_665 .
O51 K2 O51 100.7(5) 3_665 2_655
O51 K2 O51 100.7(5) . 2_655
O51 K2 O52 120.6(6) 3_665 .
O51 K2 O52 62.8(4) . .
O51 K2 O52 137.0(5) 2_655 .
O51 K2 O52 62.8(4) 3_665 3_665
O51 K2 O52 137.0(5) . 3_665
O51 K2 O52 120.6(6) 2_655 3_665
O52 K2 O52 90.6(4) . 3_665
O51 K2 O52 137.0(5) 3_665 2_655
O51 K2 O52 120.6(6) . 2_655
O51 K2 O52 62.8(4) 2_655 2_655
O52 K2 O52 90.6(4) . 2_655
O52 K2 O52 90.6(4) 3_665 2_655
O51 K2 O62 125.9(6) 3_665 3_665
O51 K2 O62 55.6(5) . 3_665
O51 K2 O62 129.1(5) 2_655 3_665
O52 K2 O62 9.6(3) . 3_665
O52 K2 O62 100.2(4) 3_665 3_665
O52 K2 O62 89.8(5) 2_655 3_665
O51 K2 O62 55.5(5) 3_665 2_655
O51 K2 O62 129.1(5) . 2_655
O51 K2 O62 125.9(6) 2_655 2_655
O52 K2 O62 89.8(5) . 2_655
O52 K2 O62 9.6(3) 3_665 2_655
O52 K2 O62 100.2(4) 2_655 2_655
O62 K2 O62 99.4(4) 3_665 2_655
O51 K2 O62 129.1(5) 3_665 .
O51 K2 O62 125.9(6) . .
O51 K2 O62 55.5(5) 2_655 .
O52 K2 O62 100.2(4) . .
O52 K2 O62 89.8(5) 3_665 .
O52 K2 O62 9.6(3) 2_655 .
O62 K2 O62 99.4(4) 3_665 .
O62 K2 O62 99.4(4) 2_655 .
O51 K2 O71 96.2(6) 3_665 2_655
O51 K2 O71 4.7(6) . 2_655
O51 K2 O71 100.7(7) 2_655 2_655
O52 K2 O71 66.0(4) . 2_655
O52 K2 O71 135.7(6) 3_665 2_655
O52 K2 O71 124.8(5) 2_655 2_655
O62 K2 O71 59.2(5) 3_665 2_655
O62 K2 O71 127.2(5) 2_655 2_655
O62 K2 O71 129.6(5) . 2_655
O51 K2 O71 4.7(6) 3_665 .
O51 K2 O71 100.7(7) . .
O51 K2 O71 96.2(6) 2_655 .
O52 K2 O71 124.8(5) . .
O52 K2 O71 66.1(4) 3_665 .
O52 K2 O71 135.7(6) 2_655 .
O62 K2 O71 129.6(5) 3_665 .
O62 K2 O71 59.2(5) 2_655 .
O62 K2 O71 127.2(5) . .
O71 K2 O71 96.0(4) 2_655 .
O51 K2 O71 100.7(7) 3_665 3_665
O51 K2 O71 96.2(6) . 3_665
O51 K2 O71 4.7(6) 2_655 3_665
O52 K2 O71 135.7(6) . 3_665
O52 K2 O71 124.8(5) 3_665 3_665
O52 K2 O71 66.1(4) 2_655 3_665
O62 K2 O71 127.2(5) 3_665 3_665
O62 K2 O71 129.6(5) 2_655 3_665
O62 K2 O71 59.2(5) . 3_665
O71 K2 O71 96.0(4) 2_655 3_665
O71 K2 O71 96.0(4) . 3_665
C51 N51 C51 111.8(10) . 3_665
C51 N51 C51 111.8(10) . 2_655
C51 N51 C51 111.8(10) 3_665 2_655
C51 N51 C71 105(2) . .
C51 N51 C71 8.0(13) 3_665 .
C51 N51 C71 112(2) 2_655 .
C51 N51 C71 8.0(13) . 2_655
C51 N51 C71 112(2) 3_665 2_655
C51 N51 C71 105(2) 2_655 2_655
C71 N51 C71 105.0(13) . 2_655
C51 N51 C71 112(2) . 3_665
C51 N51 C71 105(2) 3_665 3_665
C51 N51 C71 8.0(13) 2_655 3_665
C71 N51 C71 105.0(13) . 3_665
C71 N51 C71 105.0(13) 2_655 3_665
C51 N51 C61 9.3(15) . 3_665
C51 N51 C61 119.0(16) 3_665 3_665
C51 N51 C61 102.8(16) 2_655 3_665
C71 N51 C61 111.6(18) . 3_665
C71 N51 C61 7(2) 2_655 3_665
C71 N51 C61 104(2) 3_665 3_665
C51 N51 C61 102.8(16) . 2_655
C51 N51 C61 9.3(15) 3_665 2_655
C51 N51 C61 119.0(16) 2_655 2_655
C71 N51 C61 7(2) . 2_655
C71 N51 C61 104(2) 2_655 2_655
C71 N51 C61 111.6(18) 3_665 2_655
C61 N51 C61 110.3(9) 3_665 2_655
C51 N51 C61 119.0(16) . .
C51 N51 C61 102.8(16) 3_665 .
C51 N51 C61 9.3(15) 2_655 .
C71 N51 C61 104(2) . .
C71 N51 C61 111.6(18) 2_655 .
C71 N51 C61 7(2) 3_665 .
C61 N51 C61 110.3(10) 3_665 .
C61 N51 C61 110.3(9) 2_655 .
C51 N51 K2 107.1(11) . .
C51 N51 K2 107.1(11) 3_665 .
C51 N51 K2 107.1(11) 2_655 .
C71 N51 K2 113.7(11) . .
C71 N51 K2 113.7(11) 2_655 .
C71 N51 K2 113.7(11) 3_665 .
C61 N51 K2 108.6(10) 3_665 .
C61 N51 K2 108.6(10) 2_655 .
C61 N51 K2 108.6(10) . .
N51 C51 C52 115.6(16) . .
N51 C51 H51A 108.4 . .
C52 C51 H51A 108.4 . .
N51 C51 H51B 108.4 . .
C52 C51 H51B 108.4 . .
H51A C51 H51B 107.4 . .
O51 C52 C51 109.1(16) . .
O51 C52 H52A 109.9 . .
C51 C52 H52A 109.9 . .
O51 C52 H52B 109.9 . .
C51 C52 H52B 109.9 . .
H52A C52 H52B 108.3 . .
C52 O51 C53 109.8(13) . .
C52 O51 K2 117.6(13) . .
C53 O51 K2 113.2(11) . .
O51 C53 C54 109.5(14) . .
O51 C53 K2 44.6(8) . .
C54 C53 K2 78.9(9) . .
O51 C53 H53A 109.8 . .
C54 C53 H53A 109.8 . .
K2 C53 H53A 91.6 . .
O51 C53 H53B 109.8 . .
C54 C53 H53B 109.8 . .
K2 C53 H53B 153.0 . .
H53A C53 H53B 108.2 . .
O52 C54 C53 107.4(12) . .
O52 C54 K2 45.1(8) . .
C53 C54 K2 77.1(9) . .
O52 C54 H54A 110.2 . .
C53 C54 H54A 110.2 . .
K2 C54 H54A 91.0 . .
O52 C54 H54B 110.2 . .
C53 C54 H54B 110.2 . .
K2 C54 H54B 154.0 . .
H54A C54 H54B 108.5 . .
C54 O52 C55 110.1(12) . .
C54 O52 K2 112.9(10) . .
C55 O52 K2 114.8(12) . .
O52 C55 C56 106.2(13) . .
O52 C55 H55A 110.5 . .
C56 C55 H55A 110.5 . .
O52 C55 H55B 110.5 . .
C56 C55 H55B 110.5 . .
H55A C55 H55B 108.7 . .
N52 C56 C55 115.4(14) . .
N52 C56 H56A 108.4 . .
C55 C56 H56A 108.4 . .
N52 C56 H56B 108.4 . .
C55 C56 H56B 108.4 . .
H56A C56 H56B 107.5 . .
N51 C61 C62 115.2(17) . .
N51 C61 H61A 108.5 . .
C62 C61 H61A 108.5 . .
N51 C61 H61B 108.5 . .
C62 C61 H61B 108.5 . .
H61A C61 H61B 107.5 . .
O61 C62 C61 108.7(15) . .
O61 C62 H62A 110.0 . .
C61 C62 H62A 110.0 . .
O61 C62 H62B 110.0 . .
C61 C62 H62B 110.0 . .
H62A C62 H62B 108.3 . .
C62 O61 C63 114.4(15) . .
C62 O61 K2 113.5(13) . .
C63 O61 K2 112.5(12) . .
O61 C63 C64 110.4(15) . .
O61 C63 H63A 109.6 . .
C64 C63 H63A 109.6 . .
O61 C63 H63B 109.6 . .
C64 C63 H63B 109.6 . .
H63A C63 H63B 108.1 . .
O62 C64 C63 109.5(14) . .
O62 C64 H64A 109.8 . .
C63 C64 H64A 109.8 . .
O62 C64 H64B 109.8 . .
C63 C64 H64B 109.8 . .
H64A C64 H64B 108.2 . .
C65 O62 C64 111.2(13) . .
C65 O62 K2 115.0(11) . .
C64 O62 K2 122.4(9) . .
O62 C65 C66 107.8(14) . .
O62 C65 H65A 110.1 . .
C66 C65 H65A 110.1 . .
O62 C65 H65B 110.1 . .
C66 C65 H65B 110.1 . .
H65A C65 H65B 108.5 . .
N52 C66 C65 114.0(17) . .
N52 C66 H66A 108.8 . .
C65 C66 H66A 108.8 . .
N52 C66 H66B 108.8 . .
C65 C66 H66B 108.8 . .
H66A C66 H66B 107.6 . .
N51 C71 C72 109.3(19) . .
N51 C71 H71A 109.8 . .
C72 C71 H71A 109.8 . .
N51 C71 H71B 109.8 . .
C72 C71 H71B 109.8 . .
H71A C71 H71B 108.3 . .
O71 C72 C71 110.4(16) . .
O71 C72 H72A 109.6 . .
C71 C72 H72A 109.6 . .
O71 C72 H72B 109.6 . .
C71 C72 H72B 109.6 . .
H72A C72 H72B 108.1 . .
C72 O71 C73 111.7(14) . .
C72 O71 K2 115.9(15) . .
C73 O71 K2 117.4(13) . .
O71 C73 C74 109.1(14) . .
O71 C73 H73A 109.9 . .
C74 C73 H73A 109.9 . .
O71 C73 H73B 109.9 . .
C74 C73 H73B 109.9 . .
H73A C73 H73B 108.3 . .
O72 C74 C73 108.6(14) . .
O72 C74 H74A 110.0 . .
C73 C74 H74A 110.0 . .
O72 C74 H74B 110.0 . .
C73 C74 H74B 110.0 . .
H74A C74 H74B 108.3 . .
C75 O72 C74 111.9(12) . .
C75 O72 K2 111.6(10) . .
C74 O72 K2 114.0(11) . .
O72 C75 C76 107.6(13) . .
O72 C75 H75A 110.2 . .
C76 C75 H75A 110.2 . .
O72 C75 H75B 110.2 . .
C76 C75 H75B 110.2 . .
H75A C75 H75B 108.5 . .
N52 C76 C75 115.5(15) . .
N52 C76 H76A 108.4 . .
C75 C76 H76A 108.4 . .
N52 C76 H76B 108.4 . .
C75 C76 H76B 108.4 . .
H76A C76 H76B 107.5 . .
C56 N52 C66 111.6(13) . .
C56 N52 C76 108.1(16) . .
C66 N52 C76 112.7(12) . .
C56 N52 K2 104.4(10) . .
C66 N52 K2 107.6(13) . .
C76 N52 K2 112.2(10) . .
C13 C1S C2S 171(5) 2_765 .
C13 C1S C15 65(3) 2_765 2_765
C2S C1S C15 108(4) . 2_765
C13 C1S C14 65(3) 2_765 2_765
C2S C1S C14 114(5) . 2_765
C15 C1S C14 105(3) 2_765 2_765
C13 C1S C6 60(2) 2_765 2_765
C2S C1S C6 128(4) . 2_765
C15 C1S C6 100(3) 2_765 2_765
C14 C1S C6 100(3) 2_765 2_765
C13 C1S H1SA 69.4 2_765 .
C2S C1S H1SA 101.9 . .
C15 C1S H1SA 49.9 2_765 .
C14 C1S H1SA 62.0 2_765 .
C6 C1S H1SA 129.2 2_765 .
C13 C1S H1SB 72.2 2_765 .
C2S C1S H1SB 114.4 . .
C15 C1S H1SB 136.4 2_765 .
C14 C1S H1SB 48.5 2_765 .
C6 C1S H1SB 61.4 2_765 .
H1SA C1S H1SB 109.5 . .
C13 C1S H1SC 70.0 2_765 .
C2S C1S H1SC 111.8 . .
C15 C1S H1SC 61.1 2_765 .
C14 C1S H1SC 134.3 2_765 .
C6 C1S H1SC 48.4 2_765 .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C13 C1S H1TB 165.1 2_765 .
C2S C1S H1TB 24.0 . .
C15 C1S H1TB 126.2 2_765 .
C14 C1S H1TB 116.2 2_765 .
C6 C1S H1TB 105.8 2_765 .
H1SA C1S H1TB 125.0 . .
H1SB C1S H1TB 97.3 . .
H1SC C1S H1TB 105.0 . .
C13 C1S H1TC 86.4 2_765 .
C2S C1S H1TC 99.0 . .
C15 C1S H1TC 88.6 2_765 .
C14 C1S H1TC 137.7 2_765 .
C6 C1S H1TC 38.1 2_765 .
H1SA C1S H1TC 137.6 . .
H1SB C1S H1TC 94.5 . .
H1SC C1S H1TC 28.1 . .
H1TB C1S H1TC 83.9 . .
O1S C2S C1S 132(4) . .
O1S C2S H2SA 104.4 . .
C1S C2S H2SA 104.4 . .
O1S C2S H2SB 104.4 . .
C1S C2S H2SB 104.4 . .
H2SA C2S H2SB 105.6 . .
O1S C2S H1TB 111.5 . .
C1S C2S H1TB 20.2 . .
H2SA C2S H1TB 112.0 . .
H2SB C2S H1TB 117.8 . .
C2S O1S C3S 122(4) . .
C2S O1S H2TA 101.1 . .
C3S O1S H2TA 87.1 . .
O1S C3S C4S 128(4) . .
O1S C3S H3SA 98.6 . .
C4S C3S H3SA 103.0 . .
O1S C3S H3SB 114.6 . .
C4S C3S H3SB 104.7 . .
H3SA C3S H3SB 105.2 . .
O1S C3S H2TA 30.1 . .
C4S C3S H2TA 117.7 . .
H3SA C3S H2TA 127.6 . .
H3SB C3S H2TA 95.4 . .
O1S C3S H2TB 85.1 . .
C4S C3S H2TB 115.5 . .
H3SA C3S H2TB 127.8 . .
H3SB C3S H2TB 33.5 . .
H2TA C3S H2TB 62.0 . .
C3S C4S C6 157(5) . 1_445
C3S C4S C13 150(4) . 1_445
C6 C4S C13 48.8(11) 1_445 1_445
C3S C4S C14 122(5) . 1_445
C6 C4S C14 81.0(17) 1_445 1_445
C13 C4S C14 45.8(12) 1_445 1_445
C3S C4S H4SA 108.4 . .
C6 C4S H4SA 93.0 1_445 .
C13 C4S H4SA 44.5 1_445 .
C14 C4S H4SA 34.2 1_445 .
C3S C4S H4SB 110.9 . .
C6 C4S H4SB 68.6 1_445 .
C13 C4S H4SB 92.7 1_445 .
C14 C4S H4SB 75.2 1_445 .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.1 . .
C6 C4S H4SC 53.0 1_445 .
C13 C4S H4SC 77.5 1_445 .
C14 C4S H4SC 123.2 1_445 .
H4SA C4S H4SC 109.4 . .
H4SB C4S H4SC 109.5 . .
C2T C1T C6 126(5) . 2_765
C2T C1T H1SC 167.6 . .
C6 C1T H1SC 41.4 2_765 .
C2T C1T H1TA 106.5 . .
C6 C1T H1TA 123.2 2_765 .
H1SC C1T H1TA 84.4 . .
C2T C1T H1TB 96.8 . .
C6 C1T H1TB 85.6 2_765 .
H1SC C1T H1TB 84.9 . .
H1TA C1T H1TB 109.5 . .
C2T C1T H1TC 124.1 . .
C6 C1T H1TC 24.2 2_765 .
H1SC C1T H1TC 44.6 . .
H1TA C1T H1TC 109.5 . .
H1TB C1T H1TC 109.5 . .
O1T C2T C1T 126(4) . .
O1T C2T H3SB 61.1 . .
C1T C2T H3SB 98.9 . .
O1T C2T H2TA 108.1 . .
C1T C2T H2TA 117.5 . .
H3SB C2T H2TA 136.5 . .
O1T C2T H2TB 103.0 . .
C1T C2T H2TB 91.8 . .
H3SB C2T H2TB 47.3 . .
H2TA C2T H2TB 105.3 . .
C2T O1T C3T 120(4) . .
C2T O1T H3SA 87.7 . .
C3T O1T H3SA 81.4 . .
C2T O1T H3SB 47.5 . .
C3T O1T H3SB 74.6 . .
H3SA O1T H3SB 92.9 . .
O1T C3T C4T 127(4) . .
O1T C3T C14 104(5) . 1_445
C4T C3T C14 43(5) . 1_445
O1T C3T H3SA 31.9 . .
C4T C3T H3SA 153.5 . .
C14 C3T H3SA 114.3 1_445 .
O1T C3T H4SA 86.0 . .
C4T C3T H4SA 41.7 . .
C14 C3T H4SA 40.1 1_445 .
H3SA C3T H4SA 113.2 . .
O1T C3T H3TA 101.9 . .
C4T C3T H3TA 106.0 . .
C14 C3T H3TA 77.1 1_445 .
H3SA C3T H3TA 75.2 . .
H4SA C3T H3TA 115.8 . .
O1T C3T H3TB 116.2 . .
C4T C3T H3TB 98.1 . .
C14 C3T H3TB 137.4 1_445 .
H3SA C3T H3TB 107.1 . .
H4SA C3T H3TB 127.8 . .
H3TA C3T H3TB 105.3 . .
C15 C4T C13 70(6) 1_445 1_445
C15 C4T C14 136(10) 1_445 1_445
C13 C4T C14 69(6) 1_445 1_445
C15 C4T C3T 102(8) 1_445 .
C13 C4T C3T 118(6) 1_445 .
C14 C4T C3T 86(7) 1_445 .
C15 C4T H4SA 87.1 1_445 .
C13 C4T H4SA 69.5 1_445 .
C14 C4T H4SA 66.0 1_445 .
C3T C4T H4SA 49.0 . .
C15 C4T H4TA 113.6 1_445 .
C13 C4T H4TA 127.6 1_445 .
C14 C4T H4TA 102.3 1_445 .
C3T C4T H4TA 112.0 . .
H4SA C4T H4TA 156.0 . .
C15 C4T H4TB 115.6 1_445 .
C13 C4T H4TB 45.8 1_445 .
C14 C4T H4TB 23.9 1_445 .
C3T C4T H4TB 104.0 . .
H4SA C4T H4TB 68.8 . .
H4TA C4T H4TB 109.4 . .
C15 C4T H4TC 10.8 1_445 .
C13 C4T H4TC 63.7 1_445 .
C14 C4T H4TC 132.2 1_445 .
C3T C4T H4TC 112.3 . .
H4SA C4T H4TC 93.0 . .
H4TA C4T H4TC 109.5 . .
H4TB C4T H4TC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.000(11) .
Co1 N2 2.053(6) 2_765
Co1 N2 2.053(6) 3_675
Co1 N2 2.053(6) .
Co1 Co2 3.994(3) .
O1 Co2 1.995(11) .
Co2 N3 2.052(6) .
Co2 N3 2.052(6) 3_675
Co2 N3 2.052(6) 2_765
Co1A N1 1.75(3) .
Co1A N2 1.971(8) .
Co1A N2 1.971(8) 2_765
Co1A N2 1.971(8) 3_675
Co1A C2 2.443(14) 2_765
Co1A C2 2.443(14) 3_675
Co1A C1 2.49(3) 2_765
Co1A C1 2.49(3) 3_675
Co1A Co2A 6.05(5) .
Co2A N4 1.77(3) .
Co2A N3 1.968(8) .
Co2A N3 1.968(8) 2_765
Co2A N3 1.968(8) 3_675
Co2A C11 2.452(15) 3_675
Co2A C11 2.452(15) 2_765
Co2A C12 2.51(3) 3_675
Co2A C12 2.51(3) 2_765
C1 N1 1.446(8) .
C1 C2 1.511(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.476(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O2 1.262(8) .
C3 N2 1.327(9) .
C3 C4 1.483(10) .
C4 C9 1.374(10) .
C4 C5 1.409(10) .
C5 C6 1.387(10) .
C5 H5 0.9500 .
C6 C7 1.386(10) .
C6 C13 1.535(12) .
C6 C1S 1.72(5) 3_675
C6 C4S 1.84(5) 1_665
C6 C1T 1.89(10) 3_675
C7 C8 1.410(10) .
C7 H7 0.9500 .
C8 C9 1.381(10) .
C8 C10 1.477(10) .
C9 H9 0.9500 .
C10 O3 1.267(9) .
C10 N3 1.335(9) .
C11 N3 1.480(9) .
C11 C12 1.519(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N4 1.442(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C1S 1.21(4) 3_675
C13 C4T 1.33(12) 1_665
C13 C15 1.505(13) .
C13 C14 1.522(13) .
C13 C16 1.526(15) .
C13 C4S 1.88(5) 1_665
C14 C4T 1.37(13) 1_665
C14 C1S 1.56(7) 3_675
C14 C3T 1.98(9) 1_665
C14 C4S 2.02(6) 1_665
C14 H14A 0.9801 .
C14 H14B 0.9799 .
C14 H14C 0.9798 .
C15 C4T 1.29(13) 1_665
C15 C1S 1.55(6) 3_675
C15 H15A 0.9801 .
C15 H15B 0.9802 .
C15 H15C 0.9800 .
C16 H16A 0.9802 .
C16 H16B 0.9800 .
C16 H16C 0.9798 .
N1 C1 1.446(8) 2_765
N1 C1 1.446(8) 3_675
N4 C12 1.442(8) 3_675
N4 C12 1.442(8) 2_765
K1 O21 2.680(16) .
K1 O21 2.680(16) 3_665
K1 O21 2.680(16) 2_655
K1 O22 2.710(16) .
K1 O22 2.710(16) 3_665
K1 O22 2.709(16) 2_655
K1 O32 2.840(16) .
K1 O32 2.840(16) 3_665
K1 O32 2.840(16) 2_655
K1 O41 2.90(2) 2_655
K1 O41 2.90(2) .
K1 O41 2.90(2) 3_665
N11 C21 1.482(13) .
N11 C21 1.482(14) 3_665
N11 C21 1.482(13) 2_655
N11 C41 1.483(14) 2_655
N11 C41 1.483(14) .
N11 C41 1.483(14) 3_665
N11 C31 1.485(14) 3_665
N11 C31 1.485(14) 2_655
N11 C31 1.485(14) .
C21 C22 1.507(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O21 1.430(14) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
O21 C23 1.437(13) .
C23 C24 1.461(16) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O22 1.439(15) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O22 C25 1.436(15) .
C25 C26 1.493(19) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N12 1.456(16) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.509(14) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O31 1.430(14) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O31 C33 1.430(13) .
C33 C34 1.466(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O32 1.440(14) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O32 C35 1.433(15) .
C35 C36 1.501(18) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N12 1.459(16) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C41 C42 1.505(14) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 O41 1.432(13) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O41 C43 1.431(13) .
C43 C44 1.469(15) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O42 1.440(14) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O42 C45 1.427(15) .
C45 C46 1.501(18) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 N12 1.457(15) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
K2 O51 2.674(15) 3_665
K2 O51 2.674(15) .
K2 O51 2.674(15) 2_655
K2 O52 2.707(16) .
K2 O52 2.707(16) 3_665
K2 O52 2.707(16) 2_655
K2 O62 2.837(16) 3_665
K2 O62 2.837(16) 2_655
K2 O62 2.837(16) .
K2 O71 2.90(2) 2_655
K2 O71 2.90(2) .
K2 O71 2.90(2) 3_665
N51 C51 1.489(13) .
N51 C51 1.489(14) 3_665
N51 C51 1.489(13) 2_655
N51 C71 1.491(14) .
N51 C71 1.491(14) 2_655
N51 C71 1.491(14) 3_665
N51 C61 1.493(14) 3_665
N51 C61 1.493(14) 2_655
N51 C61 1.493(14) .
C51 C52 1.503(14) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O51 1.430(14) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O51 C53 1.439(13) .
C53 C54 1.460(16) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O52 1.436(15) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
O52 C55 1.436(15) .
C55 C56 1.492(19) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 N52 1.441(16) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C61 C62 1.506(14) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 O61 1.428(14) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
O61 C63 1.430(13) .
C63 C64 1.467(15) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 O62 1.435(14) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
O62 C65 1.431(15) .
C65 C66 1.502(18) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 N52 1.445(16) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C71 C72 1.503(15) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 O71 1.428(13) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
O71 C73 1.432(13) .
C73 C74 1.472(15) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 O72 1.437(14) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
O72 C75 1.426(15) .
C75 C76 1.501(18) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 N52 1.447(15) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C1S C13 1.21(4) 2_765
C1S C2S 1.523(16) .
C1S C15 1.55(6) 2_765
C1S C14 1.56(7) 2_765
C1S C6 1.72(5) 2_765
C1S H1SA 0.9802 .
C1S H1SB 0.9797 .
C1S H1SC 0.9800 .
C1S H1TB 0.7555 .
C1S H1TC 1.4941 .
C2S O1S 1.406(16) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S H1TB 0.8880 .
O1S C3S 1.407(16) .
O1S H2TA 0.7940 .
C3S C4S 1.529(16) .
C3S H3SA 0.9897 .
C3S H3SB 0.9898 .
C3S H2TA 1.5801 .
C3S H2TB 1.4679 .
C4S C6 1.84(5) 1_445
C4S C13 1.88(5) 1_445
C4S C14 2.02(6) 1_445
C4S H4SA 0.9804 .
C4S H4SB 0.9798 .
C4S H4SC 0.9800 .
C1T C2T 1.53(2) .
C1T C6 1.89(10) 2_765
C1T H1SC 1.0676 .
C1T H1TA 0.9797 .
C1T H1TB 0.9799 .
C1T H1TC 0.9801 .
C2T O1T 1.41(2) .
C2T H3SB 1.0999 .
C2T H2TA 0.9900 .
C2T H2TB 0.9901 .
O1T C3T 1.41(2) .
O1T H3SA 0.8137 .
O1T H3SB 1.3048 .
C3T C4T 1.53(2) .
C3T C14 1.98(9) 1_445
C3T H3SA 1.5217 .
C3T H4SA 1.1528 .
C3T H3TA 0.9899 .
C3T H3TB 0.9900 .
C4T C15 1.29(13) 1_445
C4T C13 1.33(12) 1_445
C4T C14 1.37(13) 1_445
C4T H4SA 1.0165 .
C4T H4TA 0.9800 .
C4T H4TB 0.9801 .
C4T H4TC 0.9798 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Co1 O1 Co2 -26(51) 2_765 .
N2 Co1 O1 Co2 -146(51) 3_675 .
N2 Co1 O1 Co2 94(50) . .
Co1 O1 Co2 N3 -94(100) . .
Co1 O1 Co2 N3 146(100) . 3_675
Co1 O1 Co2 N3 26(100) . 2_765
N1 C1 C2 N2 57.3(8) . .
O2 C3 C4 C9 122.2(8) . .
N2 C3 C4 C9 -56.0(10) . .
O2 C3 C4 C5 -57.9(10) . .
N2 C3 C4 C5 123.9(8) . .
C9 C4 C5 C6 1.9(11) . .
C3 C4 C5 C6 -178.1(7) . .
C4 C5 C6 C7 -4.6(12) . .
C4 C5 C6 C13 168.8(8) . .
C4 C5 C6 C1S -143(2) . 3_675
C4 C5 C6 C4S -118(2) . 1_665
C4 C5 C6 C1T -121(2) . 3_675
C5 C6 C7 C8 4.4(12) . .
C13 C6 C7 C8 -169.0(8) . .
C1S C6 C7 C8 143(2) 3_675 .
C4S C6 C7 C8 121(2) 1_665 .
C1T C6 C7 C8 97(4) 3_675 .
C6 C7 C8 C9 -1.5(11) . .
C6 C7 C8 C10 178.1(7) . .
C5 C4 C9 C8 1.2(11) . .
C3 C4 C9 C8 -178.9(7) . .
C7 C8 C9 C4 -1.4(11) . .
C10 C8 C9 C4 179.0(7) . .
C9 C8 C10 O3 -122.3(8) . .
C7 C8 C10 O3 58.1(10) . .
C9 C8 C10 N3 55.8(10) . .
C7 C8 C10 N3 -123.7(8) . .
N3 C11 C12 N4 -57.4(8) . .
C7 C6 C13 C1S -94(3) . 3_675
C5 C6 C13 C1S 93(3) . 3_675
C4S C6 C13 C1S -4(5) 1_665 3_675
C1T C6 C13 C1S 23(5) 3_675 3_675
C7 C6 C13 C4T -95(9) . 1_665
C5 C6 C13 C4T 91(9) . 1_665
C1S C6 C13 C4T -2(9) 3_675 1_665
C4S C6 C13 C4T -6(9) 1_665 1_665
C1T C6 C13 C4T 22(9) 3_675 1_665
C7 C6 C13 C15 -154.3(9) . .
C5 C6 C13 C15 32.4(13) . .
C1S C6 C13 C15 -61(3) 3_675 .
C4S C6 C13 C15 -65(3) 1_665 .
C1T C6 C13 C15 -37(4) 3_675 .
C7 C6 C13 C14 -32.7(12) . .
C5 C6 C13 C14 154.1(9) . .
C1S C6 C13 C14 61(3) 3_675 .
C4S C6 C13 C14 57(3) 1_665 .
C1T C6 C13 C14 84(4) 3_675 .
C7 C6 C13 C16 86.6(10) . .
C5 C6 C13 C16 -86.6(10) . .
C1S C6 C13 C16 -180(3) 3_675 .
C4S C6 C13 C16 176(3) 1_665 .
C1T C6 C13 C16 -156(3) 3_675 .
C7 C6 C13 C4S -90(3) . 1_665
C5 C6 C13 C4S 97(3) . 1_665
C1S C6 C13 C4S 4(5) 3_675 1_665
C1T C6 C13 C4S 27(4) 3_675 1_665
C1S C13 C14 C4T -69(5) 3_675 1_665
C15 C13 C14 C4T -12(4) . 1_665
C16 C13 C14 C4T 104(4) . 1_665
C6 C13 C14 C4T -135(4) . 1_665
C4S C13 C14 C4T -82(4) 1_665 1_665
C4T C13 C14 C1S 69(5) 1_665 3_675
C15 C13 C14 C1S 57(3) . 3_675
C16 C13 C14 C1S 173(3) . 3_675
C6 C13 C14 C1S -66(3) . 3_675
C4S C13 C14 C1S -13(4) 1_665 3_675
C1S C13 C14 C3T -28(4) 3_675 1_665
C4T C13 C14 C3T 40(3) 1_665 1_665
C15 C13 C14 C3T 28(2) . 1_665
C16 C13 C14 C3T 145(2) . 1_665
C6 C13 C14 C3T -94(2) . 1_665
C4S C13 C14 C3T -42(3) 1_665 1_665
C1S C13 C14 C4S 13(4) 3_675 1_665
C4T C13 C14 C4S 82(4) 1_665 1_665
C15 C13 C14 C4S 70(2) . 1_665
C16 C13 C14 C4S -173(2) . 1_665
C6 C13 C14 C4S -53(2) . 1_665
C1S C13 C15 C4T 69(5) 3_675 1_665
C14 C13 C15 C4T 13(4) . 1_665
C16 C13 C15 C4T -104(4) . 1_665
C6 C13 C15 C4T 135(4) . 1_665
C4S C13 C15 C4T 79(4) 1_665 1_665
C4T C13 C15 C1S -69(5) 1_665 3_675
C14 C13 C15 C1S -57(3) . 3_675
C16 C13 C15 C1S -174(3) . 3_675
C6 C13 C15 C1S 66(3) . 3_675
C4S C13 C15 C1S 9(4) 1_665 3_675
C2 C1 N1 C1 85.1(10) . 2_765
C2 C1 N1 C1 -135.8(8) . 3_675
C2 C1 N1 Co1A -25.3(6) . .
N2 Co1A N1 C1 -123.2(3) . 2_765
N2 Co1A N1 C1 -3.2(3) 2_765 2_765
N2 Co1A N1 C1 116.8(3) 3_675 2_765
C2 Co1A N1 C1 15.6(4) 2_765 2_765
C2 Co1A N1 C1 135.6(4) 3_675 2_765
C1 Co1A N1 C1 120.000(2) 3_675 2_765
Co2A Co1A N1 C1 50(100) . 2_765
N2 Co1A N1 C1 116.8(3) . 3_675
N2 Co1A N1 C1 -123.2(3) 2_765 3_675
N2 Co1A N1 C1 -3.2(3) 3_675 3_675
C2 Co1A N1 C1 -104.4(4) 2_765 3_675
C2 Co1A N1 C1 15.6(4) 3_675 3_675
C1 Co1A N1 C1 -120.000(2) 2_765 3_675
Co2A Co1A N1 C1 -70(100) . 3_675
N2 Co1A N1 C1 -3.2(3) . .
N2 Co1A N1 C1 116.8(3) 2_765 .
N2 Co1A N1 C1 -123.2(3) 3_675 .
C2 Co1A N1 C1 135.6(4) 2_765 .
C2 Co1A N1 C1 -104.4(4) 3_675 .
C1 Co1A N1 C1 120.001(4) 2_765 .
C1 Co1A N1 C1 -119.999(3) 3_675 .
Co2A Co1A N1 C1 170(100) . .
O2 C3 N2 C2 -0.1(11) . .
C4 C3 N2 C2 178.0(6) . .
O2 C3 N2 Co1A 109.8(14) . .
C4 C3 N2 Co1A -72.2(14) . .
O2 C3 N2 Co1 144.9(6) . .
C4 C3 N2 Co1 -37.0(8) . .
C1 C2 N2 C3 82.5(8) . .
C1 C2 N2 Co1A -48.9(8) . .
C1 C2 N2 Co1 -64.6(7) . .
N1 Co1A N2 C3 -92.1(10) . .
N2 Co1A N2 C3 160.5(9) 2_765 .
N2 Co1A N2 C3 15(2) 3_675 .
C2 Co1A N2 C3 -160.7(15) 2_765 .
C2 Co1A N2 C3 -22.3(18) 3_675 .
C1 Co1A N2 C3 -124.2(6) 2_765 .
C1 Co1A N2 C3 -58.7(16) 3_675 .
Co2A Co1A N2 C3 87.9(10) . .
N1 Co1A N2 C2 29.7(4) . .
N2 Co1A N2 C2 -77.7(16) 2_765 .
N2 Co1A N2 C2 137.1(15) 3_675 .
C2 Co1A N2 C2 -39(2) 2_765 .
C2 Co1A N2 C2 99.6(11) 3_675 .
C1 Co1A N2 C2 -2.4(9) 2_765 .
C1 Co1A N2 C2 63.2(8) 3_675 .
Co2A Co1A N2 C2 -150.3(4) . .
N1 Co1A N2 Co1 180.000(5) . .
N2 Co1A N2 Co1 72.6(15) 2_765 .
N2 Co1A N2 Co1 -72.6(15) 3_675 .
C2 Co1A N2 Co1 111(2) 2_765 .
C2 Co1A N2 Co1 -110.1(10) 3_675 .
C1 Co1A N2 Co1 147.9(7) 2_765 .
C1 Co1A N2 Co1 -146.5(7) 3_675 .
Co2A Co1A N2 Co1 0.000(5) . .
O1 Co1 N2 C3 67.8(6) . .
N2 Co1 N2 C3 -172.4(5) 2_765 .
N2 Co1 N2 C3 -52.0(8) 3_675 .
Co2 Co1 N2 C3 67.8(6) . .
O1 Co1 N2 C2 -147.0(4) . .
N2 Co1 N2 C2 -27.2(6) 2_765 .
N2 Co1 N2 C2 93.2(4) 3_675 .
Co2 Co1 N2 C2 -147.0(4) . .
O1 Co1 N2 Co1A 180.000(6) . .
N2 Co1 N2 Co1A -60.2(2) 2_765 .
N2 Co1 N2 Co1A 60.2(2) 3_675 .
Co2 Co1 N2 Co1A 180.000(6) . .
O3 C10 N3 C11 0.0(11) . .
C8 C10 N3 C11 -178.0(6) . .
O3 C10 N3 Co2A -110.5(14) . .
C8 C10 N3 Co2A 71.5(15) . .
O3 C10 N3 Co2 -144.9(6) . .
C8 C10 N3 Co2 37.0(9) . .
C12 C11 N3 C10 -82.4(8) . .
C12 C11 N3 Co2A 49.1(8) . .
C12 C11 N3 Co2 64.6(7) . .
N4 Co2A N3 C10 92.6(10) . .
N3 Co2A N3 C10 -160.7(9) 2_765 .
N3 Co2A N3 C10 -14(2) 3_675 .
C11 Co2A N3 C10 23.1(18) 3_675 .
C11 Co2A N3 C10 160.2(15) 2_765 .
C12 Co2A N3 C10 59.6(16) 3_675 .
C12 Co2A N3 C10 124.2(6) 2_765 .
Co1A Co2A N3 C10 -87.4(10) . .
N4 Co2A N3 C11 -29.8(4) . .
N3 Co2A N3 C11 77.0(16) 2_765 .
N3 Co2A N3 C11 -136.5(16) 3_675 .
C11 Co2A N3 C11 -99.2(11) 3_675 .
C11 Co2A N3 C11 38(2) 2_765 .
C12 Co2A N3 C11 -62.8(8) 3_675 .
C12 Co2A N3 C11 1.9(9) 2_765 .
Co1A Co2A N3 C11 150.2(4) . .
N4 Co2A N3 Co2 180.000(8) . .
N3 Co2A N3 Co2 -73.3(15) 2_765 .
N3 Co2A N3 Co2 73.3(15) 3_675 .
C11 Co2A N3 Co2 110.6(10) 3_675 .
C11 Co2A N3 Co2 -112(2) 2_765 .
C12 Co2A N3 Co2 147.0(7) 3_675 .
C12 Co2A N3 Co2 -148.3(7) 2_765 .
Co1A Co2A N3 Co2 0.000(4) . .
O1 Co2 N3 C10 -67.8(6) . .
N3 Co2 N3 C10 51.9(8) 3_675 .
N3 Co2 N3 C10 172.5(5) 2_765 .
Co1 Co2 N3 C10 -67.8(6) . .
O1 Co2 N3 C11 146.9(4) . .
N3 Co2 N3 C11 -93.4(4) 3_675 .
N3 Co2 N3 C11 27.2(6) 2_765 .
Co1 Co2 N3 C11 146.9(4) . .
O1 Co2 N3 Co2A 180.000(10) . .
N3 Co2 N3 Co2A -60.3(2) 3_675 .
N3 Co2 N3 Co2A 60.3(2) 2_765 .
Co1 Co2 N3 Co2A 180.000(10) . .
C11 C12 N4 C12 135.9(8) . 3_675
C11 C12 N4 C12 -84.9(10) . 2_765
C11 C12 N4 Co2A 25.5(6) . .
N3 Co2A N4 C12 -116.8(3) . 3_675
N3 Co2A N4 C12 123.2(3) 2_765 3_675
N3 Co2A N4 C12 3.2(3) 3_675 3_675
C11 Co2A N4 C12 -15.7(4) 3_675 3_675
C11 Co2A N4 C12 104.3(4) 2_765 3_675
C12 Co2A N4 C12 120.000(3) 2_765 3_675
Co1A Co2A N4 C12 131(100) . 3_675
N3 Co2A N4 C12 123.2(3) . 2_765
N3 Co2A N4 C12 3.2(3) 2_765 2_765
N3 Co2A N4 C12 -116.8(3) 3_675 2_765
C11 Co2A N4 C12 -135.7(4) 3_675 2_765
C11 Co2A N4 C12 -15.7(4) 2_765 2_765
C12 Co2A N4 C12 -120.000(4) 3_675 2_765
Co1A Co2A N4 C12 11(100) . 2_765
N3 Co2A N4 C12 3.2(4) . .
N3 Co2A N4 C12 -116.8(4) 2_765 .
N3 Co2A N4 C12 123.2(4) 3_675 .
C11 Co2A N4 C12 104.3(4) 3_675 .
C11 Co2A N4 C12 -135.7(4) 2_765 .
C12 Co2A N4 C12 120.002(7) 3_675 .
C12 Co2A N4 C12 -119.998(6) 2_765 .
Co1A Co2A N4 C12 -109(100) . .
O21 K1 N11 C21 -7.4(15) . .
O21 K1 N11 C21 -127.4(15) 3_665 .
O21 K1 N11 C21 112.6(15) 2_655 .
O22 K1 N11 C21 -17.5(15) . .
O22 K1 N11 C21 -137.5(15) 3_665 .
O22 K1 N11 C21 102.5(15) 2_655 .
O32 K1 N11 C21 111.0(15) . .
O32 K1 N11 C21 -9.0(15) 3_665 .
O32 K1 N11 C21 -129.0(15) 2_655 .
O41 K1 N11 C21 -10.5(15) 2_655 .
O41 K1 N11 C21 -130.5(15) . .
O41 K1 N11 C21 109.5(15) 3_665 .
O21 K1 N11 C21 112.6(15) . 3_665
O21 K1 N11 C21 -7.4(15) 3_665 3_665
O21 K1 N11 C21 -127.4(15) 2_655 3_665
O22 K1 N11 C21 102.5(15) . 3_665
O22 K1 N11 C21 -17.5(15) 3_665 3_665
O22 K1 N11 C21 -137.5(15) 2_655 3_665
O32 K1 N11 C21 -129.0(15) . 3_665
O32 K1 N11 C21 111.0(15) 3_665 3_665
O32 K1 N11 C21 -9.0(15) 2_655 3_665
O41 K1 N11 C21 109.5(15) 2_655 3_665
O41 K1 N11 C21 -10.5(15) . 3_665
O41 K1 N11 C21 -130.5(15) 3_665 3_665
O21 K1 N11 C21 -127.4(15) . 2_655
O21 K1 N11 C21 112.6(15) 3_665 2_655
O21 K1 N11 C21 -7.4(15) 2_655 2_655
O22 K1 N11 C21 -137.5(15) . 2_655
O22 K1 N11 C21 102.5(15) 3_665 2_655
O22 K1 N11 C21 -17.5(15) 2_655 2_655
O32 K1 N11 C21 -9.0(15) . 2_655
O32 K1 N11 C21 -129.0(15) 3_665 2_655
O32 K1 N11 C21 111.0(15) 2_655 2_655
O41 K1 N11 C21 -130.5(15) 2_655 2_655
O41 K1 N11 C21 109.5(15) . 2_655
O41 K1 N11 C21 -10.5(15) 3_665 2_655
O21 K1 N11 C41 -11.0(18) . 2_655
O21 K1 N11 C41 -131.0(18) 3_665 2_655
O21 K1 N11 C41 109.0(18) 2_655 2_655
O22 K1 N11 C41 -21.2(18) . 2_655
O22 K1 N11 C41 -141.2(18) 3_665 2_655
O22 K1 N11 C41 98.8(18) 2_655 2_655
O32 K1 N11 C41 107.3(17) . 2_655
O32 K1 N11 C41 -12.7(17) 3_665 2_655
O32 K1 N11 C41 -132.7(17) 2_655 2_655
O41 K1 N11 C41 -14.2(18) 2_655 2_655
O41 K1 N11 C41 -134.2(18) . 2_655
O41 K1 N11 C41 105.8(18) 3_665 2_655
O21 K1 N11 C41 109.0(18) . .
O21 K1 N11 C41 -11.0(18) 3_665 .
O21 K1 N11 C41 -131.0(18) 2_655 .
O22 K1 N11 C41 98.8(18) . .
O22 K1 N11 C41 -21.2(18) 3_665 .
O22 K1 N11 C41 -141.2(18) 2_655 .
O32 K1 N11 C41 -132.7(17) . .
O32 K1 N11 C41 107.3(17) 3_665 .
O32 K1 N11 C41 -12.7(17) 2_655 .
O41 K1 N11 C41 105.8(18) 2_655 .
O41 K1 N11 C41 -14.2(18) . .
O41 K1 N11 C41 -134.2(18) 3_665 .
O21 K1 N11 C41 -131.0(18) . 3_665
O21 K1 N11 C41 109.0(18) 3_665 3_665
O21 K1 N11 C41 -11.0(18) 2_655 3_665
O22 K1 N11 C41 -141.2(18) . 3_665
O22 K1 N11 C41 98.8(18) 3_665 3_665
O22 K1 N11 C41 -21.2(18) 2_655 3_665
O32 K1 N11 C41 -12.7(17) . 3_665
O32 K1 N11 C41 -132.7(17) 3_665 3_665
O32 K1 N11 C41 107.3(17) 2_655 3_665
O41 K1 N11 C41 -134.2(18) 2_655 3_665
O41 K1 N11 C41 105.8(18) . 3_665
O41 K1 N11 C41 -14.2(18) 3_665 3_665
O21 K1 N11 C31 -16.2(13) . 3_665
O21 K1 N11 C31 -136.2(13) 3_665 3_665
O21 K1 N11 C31 103.8(13) 2_655 3_665
O22 K1 N11 C31 -26.4(13) . 3_665
O22 K1 N11 C31 -146.4(13) 3_665 3_665
O22 K1 N11 C31 93.6(13) 2_655 3_665
O32 K1 N11 C31 102.1(13) . 3_665
O32 K1 N11 C31 -17.9(13) 3_665 3_665
O32 K1 N11 C31 -137.9(13) 2_655 3_665
O41 K1 N11 C31 -19.4(13) 2_655 3_665
O41 K1 N11 C31 -139.4(13) . 3_665
O41 K1 N11 C31 100.6(13) 3_665 3_665
O21 K1 N11 C31 103.8(13) . 2_655
O21 K1 N11 C31 -16.2(13) 3_665 2_655
O21 K1 N11 C31 -136.2(13) 2_655 2_655
O22 K1 N11 C31 93.6(13) . 2_655
O22 K1 N11 C31 -26.4(13) 3_665 2_655
O22 K1 N11 C31 -146.4(13) 2_655 2_655
O32 K1 N11 C31 -137.9(13) . 2_655
O32 K1 N11 C31 102.1(13) 3_665 2_655
O32 K1 N11 C31 -17.9(13) 2_655 2_655
O41 K1 N11 C31 100.6(13) 2_655 2_655
O41 K1 N11 C31 -19.4(13) . 2_655
O41 K1 N11 C31 -139.4(13) 3_665 2_655
O21 K1 N11 C31 -136.2(13) . .
O21 K1 N11 C31 103.8(13) 3_665 .
O21 K1 N11 C31 -16.2(13) 2_655 .
O22 K1 N11 C31 -146.4(13) . .
O22 K1 N11 C31 93.6(13) 3_665 .
O22 K1 N11 C31 -26.4(13) 2_655 .
O32 K1 N11 C31 -17.9(13) . .
O32 K1 N11 C31 -137.9(13) 3_665 .
O32 K1 N11 C31 102.1(13) 2_655 .
O41 K1 N11 C31 -139.4(13) 2_655 .
O41 K1 N11 C31 100.6(13) . .
O41 K1 N11 C31 -19.4(13) 3_665 .
C21 N11 C21 C22 -79(4) 3_665 .
C21 N11 C21 C22 154.1(19) 2_655 .
C41 N11 C21 C22 -168(24) 2_655 .
C41 N11 C21 C22 -84(2) . .
C41 N11 C21 C22 163(2) 3_665 .
C31 N11 C21 C22 143(15) 3_665 .
C31 N11 C21 C22 -77(2) 2_655 .
C31 N11 C21 C22 161(2) . .
K1 N11 C21 C22 38(3) . .
N11 C21 C22 O21 -62(3) . .
C21 C22 O21 C23 -175(2) . .
C21 C22 O21 K1 53(2) . .
O21 K1 O21 C22 27.5(14) 3_665 .
O21 K1 O21 C22 -75.9(12) 2_655 .
O22 K1 O21 C22 146.4(15) . .
O22 K1 O21 C22 88.7(15) 3_665 .
O22 K1 O21 C22 -140.4(13) 2_655 .
O32 K1 O21 C22 -131.1(13) . .
O32 K1 O21 C22 154.0(16) 3_665 .
O32 K1 O21 C22 81.8(15) 2_655 .
O41 K1 O21 C22 12(9) 2_655 .
O41 K1 O21 C22 22.8(15) . .
O41 K1 O21 C22 -74.7(15) 3_665 .
O21 K1 O21 C23 -102.7(16) 3_665 .
O21 K1 O21 C23 154.0(15) 2_655 .
O22 K1 O21 C23 16.3(12) . .
O22 K1 O21 C23 -41.4(17) 3_665 .
O22 K1 O21 C23 89.4(14) 2_655 .
O32 K1 O21 C23 98.8(14) . .
O32 K1 O21 C23 23.9(12) 3_665 .
O32 K1 O21 C23 -48.3(15) 2_655 .
O41 K1 O21 C23 -118(10) 2_655 .
O41 K1 O21 C23 -107.3(13) . .
O41 K1 O21 C23 155.2(12) 3_665 .
C22 O21 C23 C24 176.6(18) . .
K1 O21 C23 C24 -49.6(18) . .
C22 O21 C23 K1 -134(2) . .
O21 K1 C23 O21 82.3(16) 3_665 .
O21 K1 C23 O21 -30.0(16) 2_655 .
O22 K1 C23 O21 -158.0(17) . .
O22 K1 C23 O21 149.0(14) 3_665 .
O22 K1 C23 O21 -103.0(14) 2_655 .
O32 K1 C23 O21 -97.7(14) . .
O32 K1 C23 O21 -145.5(17) 3_665 .
O32 K1 C23 O21 140.9(13) 2_655 .
O41 K1 C23 O21 9.7(18) 2_655 .
O41 K1 C23 O21 77.9(14) . .
O41 K1 C23 O21 -27.7(14) 3_665 .
O21 K1 C23 C24 133.1(19) . .
O21 K1 C23 C24 -144.5(11) 3_665 .
O21 K1 C23 C24 103.2(12) 2_655 .
O22 K1 C23 C24 -24.9(9) . .
O22 K1 C23 C24 -77.9(11) 3_665 .
O22 K1 C23 C24 30.1(11) 2_655 .
O32 K1 C23 C24 35.4(12) . .
O32 K1 C23 C24 -12.4(9) 3_665 .
O32 K1 C23 C24 -85.9(11) 2_655 .
O41 K1 C23 C24 142.8(19) 2_655 .
O41 K1 C23 C24 -149.0(10) . .
O41 K1 C23 C24 105.4(10) 3_665 .
O21 C23 C24 O22 66.5(19) . .
K1 C23 C24 O22 33.5(12) . .
O21 C23 C24 K1 33.1(13) . .
O21 K1 C24 O22 -155.7(15) . .
O21 K1 C24 O22 -89.2(13) 3_665 .
O21 K1 C24 O22 136.7(12) 2_655 .
O22 K1 C24 O22 -18.4(13) 3_665 .
O22 K1 C24 O22 75.0(13) 2_655 .
O32 K1 C24 O22 77.5(10) . .
O32 K1 C24 O22 16(2) 3_665 .
O32 K1 C24 O22 -28.3(13) 2_655 .
O41 K1 C24 O22 -152.0(14) 2_655 .
O41 K1 C24 O22 -93.7(11) . .
O41 K1 C24 O22 140.9(12) 3_665 .
O21 K1 C24 C23 -24.2(10) . .
O21 K1 C24 C23 42.3(12) 3_665 .
O21 K1 C24 C23 -91.8(12) 2_655 .
O22 K1 C24 C23 131.5(17) . .
O22 K1 C24 C23 113.1(10) 3_665 .
O22 K1 C24 C23 -153.5(10) 2_655 .
O32 K1 C24 C23 -150.9(10) . .
O32 K1 C24 C23 148(2) 3_665 .
O32 K1 C24 C23 103.3(10) 2_655 .
O41 K1 C24 C23 -20.5(11) 2_655 .
O41 K1 C24 C23 37.8(12) . .
O41 K1 C24 C23 -87.5(10) 3_665 .
C23 C24 O22 C25 -178.8(16) . .
K1 C24 O22 C25 -129.1(18) . .
C23 C24 O22 K1 -49.7(16) . .
O21 K1 O22 C25 144.7(13) . .
O21 K1 O22 C25 -128.7(11) 3_665 .
O21 K1 O22 C25 68.9(14) 2_655 .
O22 K1 O22 C25 -70.4(10) 3_665 .
O22 K1 O22 C25 20.3(11) 2_655 .
O32 K1 O22 C25 19.2(13) . .
O32 K1 O22 C25 103(4) 3_665 .
O32 K1 O22 C25 -79.9(11) 2_655 .
O41 K1 O22 C25 148.3(13) 2_655 .
O41 K1 O22 C25 -131.2(12) . .
O41 K1 O22 C25 75.3(12) 3_665 .
O21 K1 O22 C24 18.1(11) . .
O21 K1 O22 C24 104.6(12) 3_665 .
O21 K1 O22 C24 -57.8(14) 2_655 .
O22 K1 O22 C24 162.9(12) 3_665 .
O22 K1 O22 C24 -106.4(14) 2_655 .
O32 K1 O22 C24 -107.4(10) . .
O32 K1 O22 C24 -23(3) 3_665 .
O32 K1 O22 C24 153.4(12) 2_655 .
O41 K1 O22 C24 21.6(11) 2_655 .
O41 K1 O22 C24 102.1(11) . .
O41 K1 O22 C24 -51.4(14) 3_665 .
C24 O22 C25 C26 -169.8(15) . .
K1 O22 C25 C26 61.7(16) . .
O22 C25 C26 N12 -72.2(19) . .
C21 N11 C31 C32 -74(2) . .
C21 N11 C31 C32 161.0(19) 3_665 .
C21 N11 C31 C32 -29(12) 2_655 .
C41 N11 C31 C32 -79(2) 2_655 .
C41 N11 C31 C32 169(2) . .
C41 N11 C31 C32 -89(15) 3_665 .
C31 N11 C31 C32 -71(3) 3_665 .
C31 N11 C31 C32 167.0(18) 2_655 .
K1 N11 C31 C32 48(2) . .
N11 C31 C32 O31 -69(3) . .
C31 C32 O31 C33 -179(2) . .
C31 C32 O31 K1 50(2) . .
O21 K1 O31 C33 -100.4(13) . .
O21 K1 O31 C33 156.8(13) 3_665 .
O21 K1 O31 C33 -19(18) 2_655 .
O22 K1 O31 C33 -39.5(17) . .
O22 K1 O31 C33 93.6(14) 3_665 .
O22 K1 O31 C33 18.3(13) 2_655 .
O32 K1 O31 C33 25.5(12) . .
O32 K1 O31 C33 -46.5(16) 3_665 .
O32 K1 O31 C33 103.1(14) 2_655 .
O41 K1 O31 C33 -105.0(13) 2_655 .
O41 K1 O31 C33 158.0(14) . .
O41 K1 O31 C33 -85(6) 3_665 .
O21 K1 O31 C32 31.3(16) . .
O21 K1 O31 C32 -71.5(15) 3_665 .
O21 K1 O31 C32 112(19) 2_655 .
O22 K1 O31 C32 92.2(13) . .
O22 K1 O31 C32 -134.7(13) 3_665 .
O22 K1 O31 C32 150.0(16) 2_655 .
O32 K1 O31 C32 157.2(15) . .
O32 K1 O31 C32 85.2(14) 3_665 .
O32 K1 O31 C32 -125.2(14) 2_655 .
O41 K1 O31 C32 26.7(15) 2_655 .
O41 K1 O31 C32 -70.3(15) . .
O41 K1 O31 C32 46(6) 3_665 .
C32 O31 C33 C34 174(2) . .
K1 O31 C33 C34 -55(2) . .
O31 C33 C34 O32 58(3) . .
C33 C34 O32 C35 -174.9(17) . .
C33 C34 O32 K1 -34(2) . .
O21 K1 O32 C35 -135.7(11) . .
O21 K1 O32 C35 71.8(12) 3_665 .
O21 K1 O32 C35 146.8(13) 2_655 .
O22 K1 O32 C35 -72.2(11) . .
O22 K1 O32 C35 18.4(11) 3_665 .
O22 K1 O32 C35 -78(4) 2_655 .
O32 K1 O32 C35 -81.8(10) 3_665 .
O32 K1 O32 C35 19.0(11) 2_655 .
O41 K1 O32 C35 -139.2(11) 2_655 .
O41 K1 O32 C35 77.2(12) . .
O41 K1 O32 C35 150.1(13) 3_665 .
O21 K1 O32 C34 84.6(15) . .
O21 K1 O32 C34 -67.9(17) 3_665 .
O21 K1 O32 C34 7.1(15) 2_655 .
O22 K1 O32 C34 148.1(14) . .
O22 K1 O32 C34 -121.3(14) 3_665 .
O22 K1 O32 C34 142(4) 2_655 .
O32 K1 O32 C34 138.5(15) 3_665 .
O32 K1 O32 C34 -120.7(16) 2_655 .
O41 K1 O32 C34 81.1(16) 2_655 .
O41 K1 O32 C34 -62.5(15) . .
O41 K1 O32 C34 10.4(15) 3_665 .
C34 O32 C35 C36 -160.3(17) . .
K1 O32 C35 C36 55.8(17) . .
O32 C35 C36 N12 -70(2) . .
C21 N11 C41 C42 161(2) . .
C21 N11 C41 C42 18(20) 3_665 .
C21 N11 C41 C42 -76.3(19) 2_655 .
C41 N11 C41 C42 169(2) 2_655 .
C41 N11 C41 C42 -80(4) 3_665 .
C31 N11 C41 C42 168.1(18) 3_665 .
C31 N11 C41 C42 90(14) 2_655 .
C31 N11 C41 C42 -73(2) . .
K1 N11 C41 C42 45(3) . .
N11 C41 C42 O41 -64(3) . .
C41 C42 O41 C43 -172(2) . .
C41 C42 O41 K1 50(3) . .
O21 K1 O41 C43 156.3(12) . .
O21 K1 O41 C43 63(9) 3_665 .
O21 K1 O41 C43 -101.4(12) 2_655 .
O22 K1 O41 C43 92.3(14) . .
O22 K1 O41 C43 19.3(13) 3_665 .
O22 K1 O41 C43 -44.5(15) 2_655 .
O32 K1 O41 C43 -50.2(15) . .
O32 K1 O41 C43 102.4(14) 3_665 .
O32 K1 O41 C43 27.1(12) 2_655 .
O41 K1 O41 C43 157.2(15) 2_655 .
O41 K1 O41 C43 -106.0(15) 3_665 .
O21 K1 O41 C42 -68.0(19) . .
O21 K1 O41 C42 -161(11) 3_665 .
O21 K1 O41 C42 34.3(17) 2_655 .
O22 K1 O41 C42 -132.1(16) . .
O22 K1 O41 C42 154.9(18) 3_665 .
O22 K1 O41 C42 91.1(17) 2_655 .
O32 K1 O41 C42 85.5(17) . .
O32 K1 O41 C42 -121.9(17) 3_665 .
O32 K1 O41 C42 162.8(19) 2_655 .
O41 K1 O41 C42 -67.2(15) 2_655 .
O41 K1 O41 C42 29.7(16) 3_665 .
C42 O41 C43 C44 173(2) . .
K1 O41 C43 C44 -50(2) . .
O41 C43 C44 O42 66(2) . .
C43 C44 O42 C45 -177.9(17) . .
C43 C44 O42 K1 -50(2) . .
O21 K1 O42 C45 77.4(13) . .
O21 K1 O42 C45 141.9(15) 3_665 .
O21 K1 O42 C45 -134.3(12) 2_655 .
O22 K1 O42 C45 19.6(13) . .
O22 K1 O42 C45 -19(4) 3_665 .
O22 K1 O42 C45 -71.9(13) 2_655 .
O32 K1 O42 C45 -81.2(13) . .
O32 K1 O42 C45 19.5(12) 3_665 .
O32 K1 O42 C45 45(3) 2_655 .
O41 K1 O42 C45 83.2(13) 2_655 .
O41 K1 O42 C45 146.0(13) . .
O41 K1 O42 C45 -137.5(11) 3_665 .
O21 K1 O42 C44 -50.5(13) . .
O21 K1 O42 C44 13.9(12) 3_665 .
O21 K1 O42 C44 97.7(13) 2_655 .
O22 K1 O42 C44 -108.4(11) . .
O22 K1 O42 C44 -147(5) 3_665 .
O22 K1 O42 C44 160.1(11) 2_655 .
O32 K1 O42 C44 150.8(11) . .
O32 K1 O42 C44 -108.5(13) 3_665 .
O32 K1 O42 C44 -83(4) 2_655 .
O41 K1 O42 C44 -44.8(13) 2_655 .
O41 K1 O42 C44 18.0(12) . .
O41 K1 O42 C44 94.5(13) 3_665 .
C44 O42 C45 C46 -170.2(17) . .
K1 O42 C45 C46 60.8(17) . .
O42 C45 C46 N12 -68(2) . .
C25 C26 N12 C46 162.7(15) . .
C25 C26 N12 C36 -74.1(19) . .
C25 C26 N12 K1 42.3(16) . .
C45 C46 N12 C26 -78.3(19) . .
C45 C46 N12 C36 158.6(17) . .
C45 C46 N12 K1 36.9(18) . .
C35 C36 N12 C26 159.7(16) . .
C35 C36 N12 C46 -79(2) . .
C35 C36 N12 K1 45.4(17) . .
O21 K1 N12 C26 -14.4(14) . .
O21 K1 N12 C26 106.6(11) 3_665 .
O21 K1 N12 C26 -138.9(11) 2_655 .
O22 K1 N12 C26 -7.2(10) . .
O22 K1 N12 C26 111.4(14) 3_665 .
O22 K1 N12 C26 -120.5(12) 2_655 .
O32 K1 N12 C26 -130.1(11) . .
O32 K1 N12 C26 -14.9(10) 3_665 .
O32 K1 N12 C26 103.1(12) 2_655 .
O41 K1 N12 C26 -10.8(14) 2_655 .
O41 K1 N12 C26 110.0(11) . .
O41 K1 N12 C26 -136.4(11) 3_665 .
O21 K1 N12 C46 -132.0(12) . .
O21 K1 N12 C46 -11.0(13) 3_665 .
O21 K1 N12 C46 103.5(13) 2_655 .
O22 K1 N12 C46 -124.8(13) . .
O22 K1 N12 C46 -6.1(11) 3_665 .
O22 K1 N12 C46 121.9(12) 2_655 .
O32 K1 N12 C46 112.4(12) . .
O32 K1 N12 C46 -132.5(13) 3_665 .
O32 K1 N12 C46 -14.4(11) 2_655 .
O41 K1 N12 C46 -128.4(11) 2_655 .
O41 K1 N12 C46 -7.6(13) . .
O41 K1 N12 C46 106.0(13) 3_665 .
O21 K1 N12 C36 104.3(12) . .
O21 K1 N12 C36 -134.6(11) 3_665 .
O21 K1 N12 C36 -20.2(12) 2_655 .
O22 K1 N12 C36 111.5(11) . .
O22 K1 N12 C36 -129.8(13) 3_665 .
O22 K1 N12 C36 -1.8(10) 2_655 .
O32 K1 N12 C36 -11.3(10) . .
O32 K1 N12 C36 103.9(11) 3_665 .
O32 K1 N12 C36 -138.1(12) 2_655 .
O41 K1 N12 C36 107.9(12) 2_655 .
O41 K1 N12 C36 -131.3(11) . .
O41 K1 N12 C36 -17.6(12) 3_665 .
O51 K2 N51 C51 126.5(14) 3_665 .
O51 K2 N51 C51 6.5(14) . .
O51 K2 N51 C51 -113.5(14) 2_655 .
O52 K2 N51 C51 16.7(14) . .
O52 K2 N51 C51 136.7(14) 3_665 .
O52 K2 N51 C51 -103.3(14) 2_655 .
O62 K2 N51 C51 8.4(14) 3_665 .
O62 K2 N51 C51 128.4(14) 2_655 .
O62 K2 N51 C51 -111.6(14) . .
O71 K2 N51 C51 9.9(14) 2_655 .
O71 K2 N51 C51 129.9(14) . .
O71 K2 N51 C51 -110.1(14) 3_665 .
O51 K2 N51 C51 6.5(14) 3_665 3_665
O51 K2 N51 C51 -113.5(14) . 3_665
O51 K2 N51 C51 126.5(14) 2_655 3_665
O52 K2 N51 C51 -103.3(14) . 3_665
O52 K2 N51 C51 16.7(14) 3_665 3_665
O52 K2 N51 C51 136.7(14) 2_655 3_665
O62 K2 N51 C51 -111.6(14) 3_665 3_665
O62 K2 N51 C51 8.4(14) 2_655 3_665
O62 K2 N51 C51 128.4(14) . 3_665
O71 K2 N51 C51 -110.1(14) 2_655 3_665
O71 K2 N51 C51 9.9(14) . 3_665
O71 K2 N51 C51 129.9(14) 3_665 3_665
O51 K2 N51 C51 -113.5(14) 3_665 2_655
O51 K2 N51 C51 126.5(14) . 2_655
O51 K2 N51 C51 6.5(14) 2_655 2_655
O52 K2 N51 C51 136.7(14) . 2_655
O52 K2 N51 C51 -103.3(14) 3_665 2_655
O52 K2 N51 C51 16.7(14) 2_655 2_655
O62 K2 N51 C51 128.4(14) 3_665 2_655
O62 K2 N51 C51 -111.6(14) 2_655 2_655
O62 K2 N51 C51 8.4(14) . 2_655
O71 K2 N51 C51 129.9(14) 2_655 2_655
O71 K2 N51 C51 -110.1(14) . 2_655
O71 K2 N51 C51 9.9(14) 3_665 2_655
O51 K2 N51 C71 11.3(18) 3_665 .
O51 K2 N51 C71 -108.7(18) . .
O51 K2 N51 C71 131.3(18) 2_655 .
O52 K2 N51 C71 -98.5(18) . .
O52 K2 N51 C71 21.5(18) 3_665 .
O52 K2 N51 C71 141.5(18) 2_655 .
O62 K2 N51 C71 -106.8(17) 3_665 .
O62 K2 N51 C71 13.2(17) 2_655 .
O62 K2 N51 C71 133.2(17) . .
O71 K2 N51 C71 -105.3(18) 2_655 .
O71 K2 N51 C71 14.7(18) . .
O71 K2 N51 C71 134.7(18) 3_665 .
O51 K2 N51 C71 131.3(18) 3_665 2_655
O51 K2 N51 C71 11.3(18) . 2_655
O51 K2 N51 C71 -108.7(18) 2_655 2_655
O52 K2 N51 C71 21.5(18) . 2_655
O52 K2 N51 C71 141.5(18) 3_665 2_655
O52 K2 N51 C71 -98.5(18) 2_655 2_655
O62 K2 N51 C71 13.2(17) 3_665 2_655
O62 K2 N51 C71 133.2(17) 2_655 2_655
O62 K2 N51 C71 -106.8(17) . 2_655
O71 K2 N51 C71 14.7(18) 2_655 2_655
O71 K2 N51 C71 134.7(18) . 2_655
O71 K2 N51 C71 -105.3(18) 3_665 2_655
O51 K2 N51 C71 -108.7(18) 3_665 3_665
O51 K2 N51 C71 131.3(18) . 3_665
O51 K2 N51 C71 11.3(18) 2_655 3_665
O52 K2 N51 C71 141.5(18) . 3_665
O52 K2 N51 C71 -98.5(18) 3_665 3_665
O52 K2 N51 C71 21.5(18) 2_655 3_665
O62 K2 N51 C71 133.2(18) 3_665 3_665
O62 K2 N51 C71 -106.8(18) 2_655 3_665
O62 K2 N51 C71 13.2(18) . 3_665
O71 K2 N51 C71 134.7(18) 2_655 3_665
O71 K2 N51 C71 -105.3(18) . 3_665
O71 K2 N51 C71 14.7(18) 3_665 3_665
O51 K2 N51 C61 136.1(13) 3_665 3_665
O51 K2 N51 C61 16.1(13) . 3_665
O51 K2 N51 C61 -103.9(13) 2_655 3_665
O52 K2 N51 C61 26.3(12) . 3_665
O52 K2 N51 C61 146.3(12) 3_665 3_665
O52 K2 N51 C61 -93.7(12) 2_655 3_665
O62 K2 N51 C61 18.0(12) 3_665 3_665
O62 K2 N51 C61 138.0(12) 2_655 3_665
O62 K2 N51 C61 -102.0(12) . 3_665
O71 K2 N51 C61 19.5(12) 2_655 3_665
O71 K2 N51 C61 139.5(12) . 3_665
O71 K2 N51 C61 -100.5(12) 3_665 3_665
O51 K2 N51 C61 16.1(13) 3_665 2_655
O51 K2 N51 C61 -103.9(13) . 2_655
O51 K2 N51 C61 136.1(13) 2_655 2_655
O52 K2 N51 C61 -93.7(12) . 2_655
O52 K2 N51 C61 26.3(12) 3_665 2_655
O52 K2 N51 C61 146.3(12) 2_655 2_655
O62 K2 N51 C61 -102.0(12) 3_665 2_655
O62 K2 N51 C61 18.0(12) 2_655 2_655
O62 K2 N51 C61 138.0(12) . 2_655
O71 K2 N51 C61 -100.5(12) 2_655 2_655
O71 K2 N51 C61 19.5(12) . 2_655
O71 K2 N51 C61 139.5(12) 3_665 2_655
O51 K2 N51 C61 -103.9(13) 3_665 .
O51 K2 N51 C61 136.1(13) . .
O51 K2 N51 C61 16.1(13) 2_655 .
O52 K2 N51 C61 146.3(12) . .
O52 K2 N51 C61 -93.7(12) 3_665 .
O52 K2 N51 C61 26.3(12) 2_655 .
O62 K2 N51 C61 138.0(12) 3_665 .
O62 K2 N51 C61 -102.0(12) 2_655 .
O62 K2 N51 C61 18.0(12) . .
O71 K2 N51 C61 139.5(13) 2_655 .
O71 K2 N51 C61 -100.5(13) . .
O71 K2 N51 C61 19.5(13) 3_665 .
C51 N51 C51 C52 81(4) 3_665 .
C51 N51 C51 C52 -153.2(19) 2_655 .
C71 N51 C51 C52 84.7(19) . .
C71 N51 C51 C52 177(23) 2_655 .
C71 N51 C51 C52 -162(2) 3_665 .
C61 N51 C51 C52 -137(13) 3_665 .
C61 N51 C51 C52 78(2) 2_655 .
C61 N51 C51 C52 -160(2) . .
K2 N51 C51 C52 -36(3) . .
N51 C51 C52 O51 61(3) . .
C51 C52 O51 C53 175(2) . .
C51 C52 O51 K2 -53(2) . .
O51 K2 O51 C52 -27.0(14) 3_665 .
O51 K2 O51 C52 76.3(12) 2_655 .
O52 K2 O51 C52 -146.0(15) . .
O52 K2 O51 C52 -88.4(15) 3_665 .
O52 K2 O51 C52 140.9(13) 2_655 .
O62 K2 O51 C52 -153.4(16) 3_665 .
O62 K2 O51 C52 -81.0(15) 2_655 .
O62 K2 O51 C52 131.3(13) . .
O71 K2 O51 C52 -13(8) 2_655 .
O71 K2 O51 C52 -22.2(15) . .
O71 K2 O51 C52 75.2(15) 3_665 .
O51 K2 O51 C53 102.9(16) 3_665 .
O51 K2 O51 C53 -153.9(15) 2_655 .
O52 K2 O51 C53 -16.1(12) . .
O52 K2 O51 C53 41.5(17) 3_665 .
O52 K2 O51 C53 -89.2(14) 2_655 .
O62 K2 O51 C53 -23.5(12) 3_665 .
O62 K2 O51 C53 48.9(15) 2_655 .
O62 K2 O51 C53 -98.9(14) . .
O71 K2 O51 C53 117(10) 2_655 .
O71 K2 O51 C53 107.7(12) . .
O71 K2 O51 C53 -155.0(12) 3_665 .
C52 O51 C53 C54 -177.0(17) . .
K2 O51 C53 C54 49.3(18) . .
C52 O51 C53 K2 134(2) . .
O51 K2 C53 O51 -82.1(16) 3_665 .
O51 K2 C53 O51 30.1(16) 2_655 .
O52 K2 C53 O51 158.2(17) . .
O52 K2 C53 O51 -148.9(13) 3_665 .
O52 K2 C53 O51 103.3(14) 2_655 .
O62 K2 C53 O51 145.9(17) 3_665 .
O62 K2 C53 O51 -140.5(13) 2_655 .
O62 K2 C53 O51 97.5(14) . .
O71 K2 C53 O51 -10.1(18) 2_655 .
O71 K2 C53 O51 -77.6(14) . .
O71 K2 C53 O51 27.9(14) 3_665 .
O51 K2 C53 C54 144.7(10) 3_665 .
O51 K2 C53 C54 -133.2(19) . .
O51 K2 C53 C54 -103.1(11) 2_655 .
O52 K2 C53 C54 25.0(9) . .
O52 K2 C53 C54 77.9(11) 3_665 .
O52 K2 C53 C54 -29.9(11) 2_655 .
O62 K2 C53 C54 12.7(9) 3_665 .
O62 K2 C53 C54 86.2(11) 2_655 .
O62 K2 C53 C54 -35.7(12) . .
O71 K2 C53 C54 -143.3(18) 2_655 .
O71 K2 C53 C54 149.2(10) . .
O71 K2 C53 C54 -105.3(10) 3_665 .
O51 C53 C54 O52 -66.7(19) . .
K2 C53 C54 O52 -33.8(12) . .
O51 C53 C54 K2 -32.9(13) . .
O51 K2 C54 O52 89.2(13) 3_665 .
O51 K2 C54 O52 155.6(15) . .
O51 K2 C54 O52 -136.8(12) 2_655 .
O52 K2 C54 O52 18.3(13) 3_665 .
O52 K2 C54 O52 -75.0(13) 2_655 .
O62 K2 C54 O52 -15(2) 3_665 .
O62 K2 C54 O52 28.3(13) 2_655 .
O62 K2 C54 O52 -77.9(10) . .
O71 K2 C54 O52 151.7(14) 2_655 .
O71 K2 C54 O52 93.8(11) . .
O71 K2 C54 O52 -141.1(12) 3_665 .
O51 K2 C54 C53 -42.2(12) 3_665 .
O51 K2 C54 C53 24.2(10) . .
O51 K2 C54 C53 91.8(12) 2_655 .
O52 K2 C54 C53 -131.4(17) . .
O52 K2 C54 C53 -113.1(10) 3_665 .
O52 K2 C54 C53 153.6(10) 2_655 .
O62 K2 C54 C53 -146(2) 3_665 .
O62 K2 C54 C53 -103.1(10) 2_655 .
O62 K2 C54 C53 150.7(10) . .
O71 K2 C54 C53 20.3(11) 2_655 .
O71 K2 C54 C53 -37.6(12) . .
O71 K2 C54 C53 87.5(10) 3_665 .
C53 C54 O52 C55 179.8(15) . .
K2 C54 O52 C55 129.8(18) . .
C53 C54 O52 K2 50.0(16) . .
O51 K2 O52 C54 -104.7(12) 3_665 .
O51 K2 O52 C54 -18.2(11) . .
O51 K2 O52 C54 57.7(14) 2_655 .
O52 K2 O52 C54 -163.0(12) 3_665 .
O52 K2 O52 C54 106.4(13) 2_655 .
O62 K2 O52 C54 21(3) 3_665 .
O62 K2 O52 C54 -153.4(12) 2_655 .
O62 K2 O52 C54 107.1(10) . .
O71 K2 O52 C54 -21.9(11) 2_655 .
O71 K2 O52 C54 -102.2(11) . .
O71 K2 O52 C54 51.2(13) 3_665 .
O51 K2 O52 C55 128.0(12) 3_665 .
O51 K2 O52 C55 -145.5(13) . .
O51 K2 O52 C55 -69.6(14) 2_655 .
O52 K2 O52 C55 69.7(10) 3_665 .
O52 K2 O52 C55 -20.9(11) 2_655 .
O62 K2 O52 C55 -106(4) 3_665 .
O62 K2 O52 C55 79.3(11) 2_655 .
O62 K2 O52 C55 -20.2(13) . .
O71 K2 O52 C55 -149.2(13) 2_655 .
O71 K2 O52 C55 130.5(12) . .
O71 K2 O52 C55 -76.1(12) 3_665 .
C54 O52 C55 C56 171.1(15) . .
K2 O52 C55 C56 -60.2(16) . .
O52 C55 C56 N52 71(2) . .
C51 N51 C61 C62 75(2) . .
C51 N51 C61 C62 -161.4(18) 3_665 .
C51 N51 C61 C62 34(10) 2_655 .
C71 N51 C61 C62 -169.5(19) . .
C71 N51 C61 C62 78(2) 2_655 .
C71 N51 C61 C62 91(15) 3_665 .
C61 N51 C61 C62 71(3) 3_665 .
C61 N51 C61 C62 -167.1(17) 2_655 .
K2 N51 C61 C62 -48(2) . .
N51 C61 C62 O61 69(3) . .
C61 C62 O61 C63 180.0(19) . .
C61 C62 O61 K2 -49(2) . .
O51 K2 O61 C62 70.9(15) 3_665 .
O51 K2 O61 C62 -31.9(16) . .
O51 K2 O61 C62 -115(21) 2_655 .
O52 K2 O61 C62 -92.8(13) . .
O52 K2 O61 C62 134.4(13) 3_665 .
O52 K2 O61 C62 -150.7(16) 2_655 .
O62 K2 O61 C62 -85.4(13) 3_665 .
O62 K2 O61 C62 124.6(14) 2_655 .
O62 K2 O61 C62 -157.7(15) . .
O71 K2 O61 C62 -27.1(15) 2_655 .
O71 K2 O61 C62 69.8(15) . .
O71 K2 O61 C62 -46(6) 3_665 .
O51 K2 O61 C63 -157.1(13) 3_665 .
O51 K2 O61 C63 100.1(13) . .
O51 K2 O61 C63 17(19) 2_655 .
O52 K2 O61 C63 39.2(16) . .
O52 K2 O61 C63 -93.6(14) 3_665 .
O52 K2 O61 C63 -18.7(13) 2_655 .
O62 K2 O61 C63 46.6(16) 3_665 .
O62 K2 O61 C63 -103.4(14) 2_655 .
O62 K2 O61 C63 -25.7(12) . .
O71 K2 O61 C63 104.9(13) 2_655 .
O71 K2 O61 C63 -158.2(14) . .
O71 K2 O61 C63 86(6) 3_665 .
C62 O61 C63 C64 -174(2) . .
K2 O61 C63 C64 55(2) . .
O61 C63 C64 O62 -58(3) . .
C63 C64 O62 C65 175.3(17) . .
C63 C64 O62 K2 34(2) . .
O51 K2 O62 C65 -72.4(12) 3_665 .
O51 K2 O62 C65 135.6(11) . .
O51 K2 O62 C65 -147.0(13) 2_655 .
O52 K2 O62 C65 71.9(11) . .
O52 K2 O62 C65 -18.7(11) 3_665 .
O52 K2 O62 C65 76(4) 2_655 .
O62 K2 O62 C65 81.6(10) 3_665 .
O62 K2 O62 C65 -19.6(11) 2_655 .
O71 K2 O62 C65 139.1(11) 2_655 .
O71 K2 O62 C65 -77.9(12) . .
O71 K2 O62 C65 -150.5(13) 3_665 .
O51 K2 O62 C64 67.7(17) 3_665 .
O51 K2 O62 C64 -84.3(15) . .
O51 K2 O62 C64 -6.9(15) 2_655 .
O52 K2 O62 C64 -148.0(15) . .
O52 K2 O62 C64 121.5(15) 3_665 .
O52 K2 O62 C64 -144(4) 2_655 .
O62 K2 O62 C64 -138.3(15) 3_665 .
O62 K2 O62 C64 120.5(16) 2_655 .
O71 K2 O62 C64 -80.8(16) 2_655 .
O71 K2 O62 C64 62.3(16) . .
O71 K2 O62 C64 -10.4(15) 3_665 .
C64 O62 C65 C66 160.3(17) . .
K2 O62 C65 C66 -55.2(16) . .
O62 C65 C66 N52 70(2) . .
C51 N51 C71 C72 -162(2) . .
C51 N51 C71 C72 -10(19) 3_665 .
C51 N51 C71 C72 76.4(18) 2_655 .
C71 N51 C71 C72 -170(2) 2_655 .
C71 N51 C71 C72 79(4) 3_665 .
C61 N51 C71 C72 -168.7(17) 3_665 .
C61 N51 C71 C72 -88(14) 2_655 .
C61 N51 C71 C72 72(2) . .
K2 N51 C71 C72 -45(3) . .
N51 C71 C72 O71 65(3) . .
C71 C72 O71 C73 171(2) . .
C71 C72 O71 K2 -51(3) . .
O51 K2 O71 C72 159(10) 3_665 .
O51 K2 O71 C72 68.0(19) . .
O51 K2 O71 C72 -34.2(17) 2_655 .
O52 K2 O71 C72 132.2(16) . .
O52 K2 O71 C72 -155.0(18) 3_665 .
O52 K2 O71 C72 -91.0(17) 2_655 .
O62 K2 O71 C72 121.7(16) 3_665 .
O62 K2 O71 C72 -162.6(19) 2_655 .
O62 K2 O71 C72 -85.0(17) . .
O71 K2 O71 C72 67.3(15) 2_655 .
O71 K2 O71 C72 -29.5(16) 3_665 .
O51 K2 O71 C73 -65(9) 3_665 .
O51 K2 O71 C73 -156.5(12) . .
O51 K2 O71 C73 101.3(12) 2_655 .
O52 K2 O71 C73 -92.3(14) . .
O52 K2 O71 C73 -19.5(12) 3_665 .
O52 K2 O71 C73 44.5(15) 2_655 .
O62 K2 O71 C73 -102.7(14) 3_665 .
O62 K2 O71 C73 -27.1(12) 2_655 .
O62 K2 O71 C73 50.5(14) . .
O71 K2 O71 C73 -157.2(14) 2_655 .
O71 K2 O71 C73 106.0(15) 3_665 .
C72 O71 C73 C74 -173(2) . .
K2 O71 C73 C74 50(2) . .
O71 C73 C74 O72 -66(2) . .
C73 C74 O72 C75 178.2(17) . .
C73 C74 O72 K2 50(2) . .
O51 K2 O72 C75 -141.8(15) 3_665 .
O51 K2 O72 C75 -77.7(13) . .
O51 K2 O72 C75 134.4(12) 2_655 .
O52 K2 O72 C75 -19.5(13) . .
O52 K2 O72 C75 18(4) 3_665 .
O52 K2 O72 C75 71.9(12) 2_655 .
O62 K2 O72 C75 -19.8(12) 3_665 .
O62 K2 O72 C75 -46(3) 2_655 .
O62 K2 O72 C75 81.3(13) . .
O71 K2 O72 C75 -83.5(13) 2_655 .
O71 K2 O72 C75 -146.1(13) . .
O71 K2 O72 C75 137.5(11) 3_665 .
O51 K2 O72 C74 -13.9(12) 3_665 .
O51 K2 O72 C74 50.3(13) . .
O51 K2 O72 C74 -97.7(13) 2_655 .
O52 K2 O72 C74 108.4(11) . .
O52 K2 O72 C74 146(5) 3_665 .
O52 K2 O72 C74 -160.2(11) 2_655 .
O62 K2 O72 C74 108.2(13) 3_665 .
O62 K2 O72 C74 82(4) 2_655 .
O62 K2 O72 C74 -150.7(12) . .
O71 K2 O72 C74 44.5(13) 2_655 .
O71 K2 O72 C74 -18.2(12) . .
O71 K2 O72 C74 -94.5(13) 3_665 .
C74 O72 C75 C76 170.7(17) . .
K2 O72 C75 C76 -60.2(17) . .
O72 C75 C76 N52 67(2) . .
C55 C56 N52 C66 74(2) . .
C55 C56 N52 C76 -161.7(15) . .
C55 C56 N52 K2 -42.1(16) . .
C65 C66 N52 C56 -159.0(16) . .
C65 C66 N52 C76 79(2) . .
C65 C66 N52 K2 -45.1(17) . .
C75 C76 N52 C56 78.8(19) . .
C75 C76 N52 C66 -157.3(17) . .
C75 C76 N52 K2 -35.7(18) . .
O51 K2 N52 C56 -106.5(11) 3_665 .
O51 K2 N52 C56 14.6(14) . .
O51 K2 N52 C56 139.0(11) 2_655 .
O52 K2 N52 C56 7.4(10) . .
O52 K2 N52 C56 -111.2(14) 3_665 .
O52 K2 N52 C56 120.7(12) 2_655 .
O62 K2 N52 C56 14.8(10) 3_665 .
O62 K2 N52 C56 -103.2(12) 2_655 .
O62 K2 N52 C56 130.1(12) . .
O71 K2 N52 C56 10.9(14) 2_655 .
O71 K2 N52 C56 -110.1(11) . .
O71 K2 N52 C56 136.3(11) 3_665 .
O51 K2 N52 C66 134.8(11) 3_665 .
O51 K2 N52 C66 -104.1(12) . .
O51 K2 N52 C66 20.3(12) 2_655 .
O52 K2 N52 C66 -111.4(11) . .
O52 K2 N52 C66 130.1(12) 3_665 .
O52 K2 N52 C66 2.0(10) 2_655 .
O62 K2 N52 C66 -103.9(11) 3_665 .
O62 K2 N52 C66 138.1(11) 2_655 .
O62 K2 N52 C66 11.4(10) . .
O71 K2 N52 C66 -107.9(12) 2_655 .
O71 K2 N52 C66 131.2(11) . .
O71 K2 N52 C66 17.6(12) 3_665 .
O51 K2 N52 C76 10.3(13) 3_665 .
O51 K2 N52 C76 131.5(12) . .
O51 K2 N52 C76 -104.1(12) 2_655 .
O52 K2 N52 C76 124.2(13) . .
O52 K2 N52 C76 5.6(11) 3_665 .
O52 K2 N52 C76 -122.5(12) 2_655 .
O62 K2 N52 C76 131.6(13) 3_665 .
O62 K2 N52 C76 13.6(11) 2_655 .
O62 K2 N52 C76 -113.1(12) . .
O71 K2 N52 C76 127.7(11) 2_655 .
O71 K2 N52 C76 6.8(13) . .
O71 K2 N52 C76 -106.9(12) 3_665 .
C13 C1S C2S O1S 168(37) 2_765 .
C15 C1S C2S O1S 133(7) 2_765 .
C14 C1S C2S O1S -111(7) 2_765 .
C6 C1S C2S O1S 15(12) 2_765 .
C1S C2S O1S C3S -21(10) . .
C2S O1S C3S C4S 178(8) . .
O1S C3S C4S C6 37(20) . 1_445
O1S C3S C4S C13 172(8) . 1_445
O1S C3S C4S C14 -132(7) . 1_445
C6 C1T C2T O1T 11(16) 2_765 .
C1T C2T O1T C3T -62(12) . .
C2T O1T C3T C4T -123(12) . .
C2T O1T C3T C14 -165(6) . 1_445
O1T C3T C4T C15 67(14) . 1_445
C14 C3T C4T C15 137(10) 1_445 1_445
O1T C3T C4T C13 -6(18) . 1_445
C14 C3T C4T C13 63(9) 1_445 1_445
O1T C3T C4T C14 -69(12) . 1_445
