#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315352.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_4315352
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            'C119 H176 Co2 K3 N9 O35.5'
_chemical_formula_weight         2535.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.1230(10)
_cell_angle_beta                 90.3350(10)
_cell_angle_gamma                115.4030(10)
_cell_formula_units_Z            2
_cell_length_a                   15.0760(3)
_cell_length_b                   17.0426(3)
_cell_length_c                   29.1340(5)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      2.88
_cell_volume                     6748.2(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            130252
_diffrn_reflns_theta_full        67.57
_diffrn_reflns_theta_max         67.57
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  0.3447
_exptl_absorpt_correction_T_min  0.3113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
'Squeeze Reference: P. v.d. Sluis & A.L. Spek Acta Cryst. (1990), A46, 194.' 
'PLATON Reference: Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.'
'Complete FCF generated by Platon file given below.'
;
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2298
_refine_ls_number_reflns         23457
_refine_ls_number_restraints     10816
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0691
_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)+(0.1334P)²+3.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                18685
_reflns_number_total             23457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100395a_si_003_2.cif
_cod_data_source_block           d09067_pm_squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        'C119 H176 Co2 K3 N9 O35.50'
_cod_database_code               4315352
_cod_database_fobs_code          4315352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.2869(14) 0.5797(18) 0.2499(6) 0.041(3) Uani 0.64(3) 1 d PDU A 1
C3 C 0.2222(16) 0.596(2) 0.2605(7) 0.039(3) Uani 0.64(3) 1 d PDU A 1
N3A N 0.219(2) 0.596(3) 0.2496(9) 0.036(4) Uani 0.36(3) 1 d PDU A 2
C3A C 0.283(3) 0.578(4) 0.2394(12) 0.043(4) Uani 0.36(3) 1 d PDU A 2
Co1 Co 0.40165(4) 0.54770(4) 0.23015(2) 0.04849(16) Uani 1 1 d U . .
N1 N 0.5374(2) 0.5059(2) 0.21126(12) 0.0587(8) Uani 1 1 d U A .
C101 C 0.5041(3) 0.4176(3) 0.22740(15) 0.0627(10) Uani 1 1 d U . .
H10A H 0.5283 0.4211 0.2595 0.075 Uiso 1 1 calc R A .
H10B H 0.5313 0.3842 0.2079 0.075 Uiso 1 1 calc R . .
C102 C 0.3929(3) 0.3716(3) 0.22508(14) 0.0555(9) Uani 1 1 d U A .
H10C H 0.3683 0.3649 0.1929 0.067 Uiso 1 1 calc R . .
H10D H 0.3699 0.3131 0.2371 0.067 Uiso 1 1 calc R . .
N101 N 0.3569(2) 0.4258(2) 0.25339(11) 0.0511(7) Uani 1 1 d U A .
O101 O 0.2665(2) 0.30772(17) 0.29622(9) 0.0557(6) Uani 1 1 d U A .
C103 C 0.2991(3) 0.3868(3) 0.28759(13) 0.0499(8) Uani 1 1 d DU . .
C201 C 0.5448(3) 0.5087(3) 0.16137(15) 0.0616(10) Uani 1 1 d U . .
H20A H 0.5022 0.4508 0.1465 0.074 Uiso 1 1 calc R A .
H20B H 0.6134 0.5237 0.1528 0.074 Uiso 1 1 calc R . .
C202 C 0.5132(3) 0.5764(3) 0.14478(15) 0.0607(10) Uani 1 1 d U A .
H20C H 0.5588 0.6352 0.1575 0.073 Uiso 1 1 calc R . .
H20D H 0.5140 0.5761 0.1108 0.073 Uiso 1 1 calc R . .
N201 N 0.4140(2) 0.5542(2) 0.16049(11) 0.0524(7) Uani 1 1 d U A .
O201 O 0.3616(2) 0.5677(2) 0.08780(10) 0.0706(8) Uani 1 1 d U A .
C203 C 0.3476(3) 0.5481(3) 0.12838(13) 0.0547(9) Uani 1 1 d DU . .
C301 C 0.6242(3) 0.5717(3) 0.23638(16) 0.0666(11) Uani 1 1 d U . .
H30A H 0.6602 0.6198 0.2164 0.080 Uiso 1 1 calc R A .
H30B H 0.6687 0.5454 0.2449 0.080 Uiso 1 1 calc R . .
C302 C 0.5945(3) 0.6074(3) 0.27961(15) 0.0628(10) Uani 1 1 d U A .
H30C H 0.5647 0.5611 0.3014 0.075 Uiso 1 1 calc R . .
H30D H 0.6527 0.6554 0.2950 0.075 Uiso 1 1 calc R . .
N301 N 0.5227(2) 0.6395(2) 0.26528(11) 0.0531(7) Uani 1 1 d U A .
O301 O 0.59992(19) 0.7639(2) 0.31341(9) 0.0600(7) Uani 1 1 d U A .
C303 C 0.5362(3) 0.7177(3) 0.28348(12) 0.0512(8) Uani 1 1 d DU . .
Co2 Co 0.10422(4) 0.62529(4) 0.27275(2) 0.05197(17) Uani 1 1 d U . .
N2 N -0.0311(2) 0.6602(2) 0.29292(15) 0.0658(9) Uani 1 1 d U A .
C111 C -0.0852(3) 0.5108(3) 0.3142(2) 0.0758(14) Uani 1 1 d U . .
H11A H -0.1196 0.4691 0.3376 0.091 Uiso 1 1 calc R A .
H11B H -0.1175 0.4855 0.2838 0.091 Uiso 1 1 calc R . .
C112 C -0.0899(3) 0.5971(3) 0.3255(2) 0.0752(13) Uani 1 1 d U A .
H11C H -0.1589 0.5890 0.3235 0.090 Uiso 1 1 calc R . .
H11D H -0.0642 0.6190 0.3573 0.090 Uiso 1 1 calc R . .
N102 N 0.0190(2) 0.5272(2) 0.31360(14) 0.0630(9) Uani 1 1 d U A .
O102 O -0.0147(2) 0.4236(2) 0.36586(13) 0.0799(10) Uani 1 1 d U A .
C110 C 0.0423(3) 0.4794(2) 0.34061(14) 0.0542(9) Uani 1 1 d DU . .
C211 C -0.0160(3) 0.6777(3) 0.21089(19) 0.0712(12) Uani 1 1 d U . .
H21A H -0.0535 0.6676 0.1814 0.085 Uiso 1 1 calc R A .
H21B H 0.0302 0.7401 0.2147 0.085 Uiso 1 1 calc R . .
C212 C -0.0853(3) 0.6535(3) 0.25009(19) 0.0726(12) Uani 1 1 d U A .
H21C H -0.1180 0.6930 0.2527 0.087 Uiso 1 1 calc R . .
H21D H -0.1366 0.5933 0.2442 0.087 Uiso 1 1 calc R . .
N202 N 0.0394(2) 0.6240(2) 0.21022(13) 0.0578(8) Uani 1 1 d U A .
O202 O 0.0266(2) 0.6137(2) 0.13079(12) 0.0778(9) Uani 1 1 d U A .
C210 C 0.0527(3) 0.5961(3) 0.16911(16) 0.0606(10) Uani 1 1 d DU . .
C311 C 0.1086(3) 0.7657(4) 0.33954(19) 0.0745(12) Uani 1 1 d U . .
H31A H 0.1417 0.8271 0.3517 0.089 Uiso 1 1 calc R A .
H31B H 0.0947 0.7279 0.3657 0.089 Uiso 1 1 calc R . .
C312 C 0.0136(3) 0.7494(3) 0.3143(2) 0.0761(13) Uani 1 1 d U A .
H31C H -0.0324 0.7574 0.3361 0.091 Uiso 1 1 calc R . .
H31D H 0.0269 0.7916 0.2903 0.091 Uiso 1 1 calc R . .
N302 N 0.1716(2) 0.7468(2) 0.30785(12) 0.0573(8) Uani 1 1 d U A .
O302 O 0.3003(2) 0.8710(2) 0.33806(12) 0.0717(8) Uani 1 1 d U A .
C310 C 0.2644(3) 0.8055(2) 0.31032(15) 0.0542(8) Uani 1 1 d DU . .
C104 C 0.2714(3) 0.4475(2) 0.31679(12) 0.0474(8) Uani 1 1 d DU A .
C105 C 0.1731(3) 0.4326(2) 0.31910(13) 0.0504(8) Uani 1 1 d DU . .
H105 H 0.1232 0.3802 0.3054 0.060 Uiso 1 1 calc R A .
C106 C 0.1476(3) 0.4939(2) 0.34124(13) 0.0496(8) Uani 1 1 d DU A .
C107 C 0.2192(3) 0.5675(3) 0.36406(13) 0.0518(8) Uani 1 1 d DU . .
H107 H 0.2025 0.6101 0.3790 0.062 Uiso 1 1 calc R A .
C109 C 0.3422(3) 0.5190(3) 0.34066(12) 0.0488(8) Uani 1 1 d DU . .
H109 H 0.4088 0.5278 0.3407 0.059 Uiso 1 1 calc R A .
C108 C 0.3164(3) 0.5782(2) 0.36469(12) 0.0498(8) Uani 1 1 d DU A .
O103 O 0.3875(2) 0.65391(17) 0.38608(9) 0.0570(6) Uani 1 1 d DU . .
C113 C 0.4460(3) 0.6463(2) 0.42085(12) 0.0554(9) Uani 1 1 d DU A .
C114 C 0.5454(3) 0.6870(3) 0.41596(15) 0.0707(11) Uani 1 1 d DU . .
H114 H 0.5732 0.7174 0.3894 0.085 Uiso 1 1 calc R A .
C115 C 0.6044(3) 0.6820(4) 0.45205(17) 0.0807(13) Uani 1 1 d DU A .
O104 O 0.7042(3) 0.7180(4) 0.45144(15) 0.1271(18) Uani 1 1 d DU . .
C119 C 0.7571(5) 0.7458(6) 0.4106(3) 0.078(2) Uani 0.606(10) 1 d PDU A 1
H11E H 0.7173 0.7130 0.3829 0.094 Uiso 0.606(10) 1 calc PR A 1
H11F H 0.8193 0.7393 0.4114 0.094 Uiso 0.606(10) 1 calc PR A 1
C120 C 0.7754(7) 0.8366(6) 0.4117(3) 0.087(3) Uani 0.606(10) 1 d PDU A 1
H12A H 0.8176 0.8679 0.4391 0.104 Uiso 0.606(10) 1 calc PR A 1
H12B H 0.7124 0.8411 0.4146 0.104 Uiso 0.606(10) 1 calc PR A 1
C121 C 0.8248(8) 0.8789(8) 0.3692(3) 0.111(4) Uani 0.606(10) 1 d PDU A 1
H12C H 0.8382 0.9406 0.3717 0.167 Uiso 0.606(10) 1 calc PR A 1
H12D H 0.7816 0.8502 0.3422 0.167 Uiso 0.606(10) 1 calc PR A 1
H12E H 0.8867 0.8736 0.3659 0.167 Uiso 0.606(10) 1 calc PR A 1
C19A C 0.7459(8) 0.7859(11) 0.4194(7) 0.100(4) Uani 0.394(10) 1 d PDU A 2
H19A H 0.7148 0.7612 0.3887 0.121 Uiso 0.394(10) 1 calc PR A 2
H19B H 0.7262 0.8327 0.4288 0.121 Uiso 0.394(10) 1 calc PR A 2
C20A C 0.8504(8) 0.8253(10) 0.4143(5) 0.094(4) Uani 0.394(10) 1 d PDU A 2
H20E H 0.8708 0.7778 0.4084 0.112 Uiso 0.394(10) 1 calc PR A 2
H20F H 0.8810 0.8551 0.4443 0.112 Uiso 0.394(10) 1 calc PR A 2
C21A C 0.8944(11) 0.8893(10) 0.3782(5) 0.093(4) Uani 0.394(10) 1 d PDU A 2
H21E H 0.9655 0.9074 0.3779 0.139 Uiso 0.394(10) 1 calc PR A 2
H21F H 0.8815 0.9404 0.3850 0.139 Uiso 0.394(10) 1 calc PR A 2
H21G H 0.8649 0.8620 0.3480 0.139 Uiso 0.394(10) 1 calc PR A 2
C116 C 0.5622(3) 0.6381(3) 0.49069(14) 0.0635(10) Uani 1 1 d DU . .
H116 H 0.6032 0.6378 0.5155 0.076 Uiso 1 1 calc R A .
C118 C 0.4021(3) 0.5966(3) 0.45752(12) 0.0529(8) Uani 1 1 d DU . .
H118 H 0.3328 0.5643 0.4580 0.063 Uiso 1 1 calc R A .
C117 C 0.4625(3) 0.5954(3) 0.49354(13) 0.0575(9) Uani 1 1 d DU A .
O105 O 0.4153(2) 0.5507(2) 0.53066(9) 0.0674(7) Uani 1 1 d DU . .
C122 C 0.4723(4) 0.5626(4) 0.57144(15) 0.0796(14) Uani 1 1 d DU A .
H12F H 0.5125 0.6254 0.5791 0.096 Uiso 1 1 calc R . .
H12G H 0.5170 0.5342 0.5670 0.096 Uiso 1 1 calc R . .
C123 C 0.4059(5) 0.5239(4) 0.60929(16) 0.0936(17) Uani 1 1 d DU . .
H12H H 0.4463 0.5318 0.6376 0.112 Uiso 1 1 calc R A .
H12I H 0.3692 0.4605 0.6018 0.112 Uiso 1 1 calc R . .
C124 C 0.3332(4) 0.5608(4) 0.6192(2) 0.0955(17) Uani 1 1 d DU A .
H12J H 0.2917 0.5309 0.6443 0.143 Uiso 1 1 calc R . .
H12K H 0.2919 0.5527 0.5916 0.143 Uiso 1 1 calc R . .
H12L H 0.3684 0.6231 0.6281 0.143 Uiso 1 1 calc R . .
C204 C 0.2446(3) 0.5141(3) 0.14662(12) 0.0545(9) Uani 1 1 d DU A .
C205 C 0.1913(3) 0.5631(3) 0.14514(13) 0.0547(9) Uani 1 1 d DU . .
H205 H 0.2158 0.6151 0.1293 0.066 Uiso 1 1 calc R A .
C206 C 0.1029(3) 0.5365(3) 0.16655(14) 0.0556(9) Uani 1 1 d DU A .
C207 C 0.0627(3) 0.4568(3) 0.18722(16) 0.0596(10) Uani 1 1 d DU . .
H207 H 0.0019 0.4384 0.2023 0.071 Uiso 1 1 calc R A .
C209 C 0.2046(3) 0.4342(3) 0.16577(14) 0.0570(9) Uani 1 1 d DU . .
H209 H 0.2395 0.3991 0.1656 0.068 Uiso 1 1 calc R A .
C208 C 0.1131(3) 0.4057(3) 0.18529(16) 0.0605(10) Uani 1 1 d DU A .
O203 O 0.0748(2) 0.32735(19) 0.20736(12) 0.0697(8) Uani 1 1 d DU . .
C213 C 0.0751(2) 0.2543(3) 0.18378(16) 0.0675(11) Uani 1 1 d DU A .
C214 C 0.1082(3) 0.2047(3) 0.20844(16) 0.0676(11) Uani 1 1 d DU . .
H214 H 0.1323 0.2212 0.2394 0.081 Uiso 1 1 calc R A .
C215 C 0.1047(5) 0.1278(3) 0.18531(17) 0.0860(16) Uani 1 1 d DU A .
O204 O 0.1346(4) 0.0734(3) 0.20629(13) 0.1165(17) Uani 1 1 d DU . .
C219 C 0.1425(14) 0.0813(9) 0.2555(3) 0.092(4) Uani 0.552(13) 1 d PDU A 1
H21H H 0.0851 0.0878 0.2683 0.111 Uiso 0.552(13) 1 calc PR A 1
H21I H 0.2027 0.1333 0.2659 0.111 Uiso 0.552(13) 1 calc PR A 1
C220 C 0.1465(10) -0.0028(9) 0.2726(4) 0.108(4) Uani 0.552(13) 1 d PDU A 1
H22A H 0.1520 0.0008 0.3066 0.129 Uiso 0.552(13) 1 calc PR A 1
H22B H 0.0860 -0.0549 0.2625 0.129 Uiso 0.552(13) 1 calc PR A 1
C221 C 0.2327(11) -0.0088(11) 0.2528(5) 0.144(6) Uani 0.552(13) 1 d PDU A 1
H22C H 0.2362 -0.0617 0.2622 0.216 Uiso 0.552(13) 1 calc PR A 1
H22D H 0.2922 0.0422 0.2637 0.216 Uiso 0.552(13) 1 calc PR A 1
H22E H 0.2271 -0.0110 0.2192 0.216 Uiso 0.552(13) 1 calc PR A 1
C19B C 0.1769(19) 0.0976(10) 0.2519(4) 0.096(5) Uani 0.448(13) 1 d PDU A 2
H19C H 0.1306 0.1073 0.2728 0.115 Uiso 0.448(13) 1 calc PR A 2
H19D H 0.2382 0.1521 0.2521 0.115 Uiso 0.448(13) 1 calc PR A 2
C20B C 0.1994(13) 0.0223(10) 0.2683(4) 0.100(4) Uani 0.448(13) 1 d PDU A 2
H20G H 0.1651 -0.0305 0.2475 0.120 Uiso 0.448(13) 1 calc PR A 2
H20H H 0.2708 0.0392 0.2672 0.120 Uiso 0.448(13) 1 calc PR A 2
C21B C 0.1660(15) 0.0034(10) 0.3160(5) 0.127(6) Uani 0.448(13) 1 d PDU A 2
H21J H 0.1795 -0.0444 0.3260 0.190 Uiso 0.448(13) 1 calc PR A 2
H21K H 0.0952 -0.0133 0.3168 0.190 Uiso 0.448(13) 1 calc PR A 2
H21L H 0.2011 0.0554 0.3365 0.190 Uiso 0.448(13) 1 calc PR A 2
C216 C 0.0736(6) 0.1053(4) 0.14077(19) 0.123(3) Uani 1 1 d DU . .
H216 H 0.0737 0.0540 0.1263 0.147 Uiso 1 1 calc R A .
C218 C 0.0454(4) 0.2332(3) 0.13809(19) 0.0908(16) Uani 1 1 d DU . .
H218 H 0.0272 0.2706 0.1212 0.109 Uiso 1 1 calc R A .
C217 C 0.0422(6) 0.1552(4) 0.11646(19) 0.109(2) Uani 1 1 d DU A .
O205 O 0.0123(6) 0.1290(4) 0.07283(18) 0.199(4) Uani 1 1 d DU . .
C222 C -0.0180(7) 0.1681(5) 0.0422(2) 0.099(3) Uani 0.742(9) 1 d PDU A 1
H22F H 0.0358 0.2258 0.0370 0.118 Uiso 0.742(9) 1 calc PR A 1
H22G H -0.0742 0.1773 0.0544 0.118 Uiso 0.742(9) 1 calc PR A 1
C223 C -0.0484(7) 0.1149(5) -0.0024(2) 0.096(2) Uani 0.742(9) 1 d PDU A 1
H22H H -0.0661 0.1474 -0.0251 0.115 Uiso 0.742(9) 1 calc PR A 1
H22I H 0.0078 0.1053 -0.0143 0.115 Uiso 0.742(9) 1 calc PR A 1
C224 C -0.1311(8) 0.0314(6) 0.0022(3) 0.095(3) Uani 0.742(9) 1 d PDU A 1
H22J H -0.1473 -0.0019 -0.0276 0.143 Uiso 0.742(9) 1 calc PR A 1
H22K H -0.1879 0.0405 0.0125 0.143 Uiso 0.742(9) 1 calc PR A 1
H22L H -0.1141 -0.0009 0.0248 0.143 Uiso 0.742(9) 1 calc PR A 1
C22B C -0.0652(13) 0.0578(10) 0.0579(6) 0.094(6) Uani 0.258(9) 1 d PDU A 2
H22M H -0.1155 0.0426 0.0818 0.112 Uiso 0.258(9) 1 calc PR A 2
H22N H -0.0455 0.0094 0.0542 0.112 Uiso 0.258(9) 1 calc PR A 2
C23B C -0.111(2) 0.0644(16) 0.0140(8) 0.090(6) Uani 0.258(9) 1 d PDU A 2
H23A H -0.1623 0.0842 0.0205 0.108 Uiso 0.258(9) 1 calc PR A 2
H23B H -0.0600 0.1084 -0.0042 0.108 Uiso 0.258(9) 1 calc PR A 2
C24B C -0.153(2) -0.0180(16) -0.0128(7) 0.093(7) Uani 0.258(9) 1 d PDU A 2
H24A H -0.1834 -0.0113 -0.0412 0.139 Uiso 0.258(9) 1 calc PR A 2
H24B H -0.2032 -0.0617 0.0051 0.139 Uiso 0.258(9) 1 calc PR A 2
H24C H -0.1016 -0.0367 -0.0203 0.139 Uiso 0.258(9) 1 calc PR A 2
C304 C 0.4652(2) 0.7492(2) 0.26460(13) 0.0491(8) Uani 1 1 d DU A .
C305 C 0.4066(3) 0.7713(2) 0.29414(13) 0.0482(8) Uani 1 1 d DU . .
H305 H 0.4177 0.7739 0.3264 0.058 Uiso 1 1 calc R A .
C306 C 0.3321(3) 0.7897(2) 0.27707(13) 0.0506(8) Uani 1 1 d DU A .
C307 C 0.3208(3) 0.7932(2) 0.22953(14) 0.0534(8) Uani 1 1 d DU . .
H307 H 0.2704 0.8062 0.2174 0.064 Uiso 1 1 calc R A .
C309 C 0.4550(3) 0.7536(2) 0.21758(13) 0.0518(8) Uani 1 1 d DU . .
H309 H 0.4961 0.7404 0.1970 0.062 Uiso 1 1 calc R A .
C308 C 0.3843(3) 0.7774(3) 0.20084(13) 0.0545(9) Uani 1 1 d DU A .
O303 O 0.37185(19) 0.77940(19) 0.15322(9) 0.0640(7) Uani 1 1 d DU . .
C313 C 0.4582(3) 0.8248(3) 0.13043(12) 0.0636(10) Uani 1 1 d DU A .
C314 C 0.4816(3) 0.7812(3) 0.09553(15) 0.0713(11) Uani 1 1 d DU . .
H314 H 0.4414 0.7216 0.0871 0.086 Uiso 1 1 calc R A .
C315 C 0.5696(4) 0.8300(3) 0.07249(15) 0.0774(13) Uani 1 1 d DU A .
O304 O 0.6011(4) 0.7957(3) 0.03711(13) 0.1031(13) Uani 1 1 d DU . .
C319 C 0.5381(12) 0.7133(8) 0.0162(5) 0.097(5) Uani 0.618(12) 1 d PDU A 1
H31E H 0.4776 0.7151 0.0040 0.116 Uiso 0.618(12) 1 calc PR A 1
H31F H 0.5191 0.6689 0.0393 0.116 Uiso 0.618(12) 1 calc PR A 1
C320 C 0.5890(13) 0.6888(8) -0.0223(4) 0.152(6) Uani 0.618(12) 1 d PDU A 1
H32A H 0.6022 0.7303 -0.0467 0.183 Uiso 0.618(12) 1 calc PR A 1
H32B H 0.6529 0.6934 -0.0106 0.183 Uiso 0.618(12) 1 calc PR A 1
C321 C 0.5295(16) 0.5984(10) -0.0426(5) 0.180(9) Uani 0.618(12) 1 d PDU A 1
H32C H 0.5645 0.5860 -0.0681 0.270 Uiso 0.618(12) 1 calc PR A 1
H32D H 0.4658 0.5934 -0.0540 0.270 Uiso 0.618(12) 1 calc PR A 1
H32E H 0.5190 0.5568 -0.0190 0.270 Uiso 0.618(12) 1 calc PR A 1
C19C C 0.5499(16) 0.7059(10) 0.0251(8) 0.079(5) Uani 0.382(12) 1 d PDU A 2
H19E H 0.5261 0.6748 0.0535 0.095 Uiso 0.382(12) 1 calc PR A 2
H19F H 0.5961 0.6850 0.0111 0.095 Uiso 0.382(12) 1 calc PR A 2
C20C C 0.4650(14) 0.6833(13) -0.0073(6) 0.120(6) Uani 0.382(12) 1 d PDU A 2
H20I H 0.4838 0.7263 -0.0311 0.144 Uiso 0.382(12) 1 calc PR A 2
H20J H 0.4100 0.6869 0.0097 0.144 Uiso 0.382(12) 1 calc PR A 2
C21C C 0.431(3) 0.5943(14) -0.0301(10) 0.217(18) Uani 0.382(12) 1 d PDU A 2
H21M H 0.3774 0.5836 -0.0523 0.325 Uiso 0.382(12) 1 calc PR A 2
H21N H 0.4078 0.5511 -0.0068 0.325 Uiso 0.382(12) 1 calc PR A 2
H21O H 0.4858 0.5898 -0.0461 0.325 Uiso 0.382(12) 1 calc PR A 2
C316 C 0.6272(4) 0.9157(3) 0.08644(15) 0.0735(12) Uani 1 1 d DU . .
H316 H 0.6864 0.9469 0.0712 0.088 Uiso 1 1 calc R A .
C318 C 0.5152(3) 0.9112(3) 0.14436(15) 0.0693(11) Uani 1 1 d DU . .
H318 H 0.4959 0.9387 0.1690 0.083 Uiso 1 1 calc R A .
C317 C 0.6015(3) 0.9570(3) 0.12146(15) 0.0701(11) Uani 1 1 d DU A .
O305 O 0.6542(2) 1.0421(2) 0.13742(11) 0.0796(9) Uani 1 1 d DU . .
C322 C 0.7434(4) 1.0945(3) 0.11574(18) 0.0805(13) Uani 1 1 d DU A .
H32F H 0.7303 1.0970 0.0826 0.097 Uiso 1 1 calc R . .
H32G H 0.7914 1.0696 0.1187 0.097 Uiso 1 1 calc R . .
C323 C 0.7826(4) 1.1828(3) 0.1389(2) 0.0867(15) Uani 1 1 d DU . .
H32H H 0.7322 1.2053 0.1368 0.104 Uiso 1 1 calc R A .
H32I H 0.8407 1.2218 0.1224 0.104 Uiso 1 1 calc R . .
C324 C 0.8118(4) 1.1863(4) 0.18870(19) 0.0856(14) Uani 1 1 d DU A .
H32J H 0.8359 1.2462 0.2019 0.128 Uiso 1 1 calc R . .
H32K H 0.8638 1.1666 0.1911 0.128 Uiso 1 1 calc R . .
H32L H 0.7546 1.1483 0.2055 0.128 Uiso 1 1 calc R . .
K1 K -0.06258(6) 0.30425(5) 0.42319(3) 0.04904(18) Uani 1 1 d U . .
O11 O 0.1217(2) 0.3149(3) 0.46092(12) 0.0611(8) Uani 0.882(4) 1 d PDU A 1
C11 C 0.1641(4) 0.3904(5) 0.4921(2) 0.0792(15) Uani 0.882(4) 1 d PDU A 1
H11G H 0.1767 0.4433 0.4755 0.095 Uiso 0.882(4) 1 calc PR A 1
H11H H 0.2275 0.3958 0.5050 0.095 Uiso 0.882(4) 1 calc PR A 1
C12 C 0.0951(4) 0.3823(5) 0.52981(19) 0.0821(15) Uani 0.882(4) 1 d PDU A 1
H12M H 0.0782 0.3271 0.5448 0.099 Uiso 0.882(4) 1 calc PR A 1
H12N H 0.1262 0.4312 0.5533 0.099 Uiso 0.882(4) 1 calc PR A 1
O12 O 0.0085(3) 0.3836(3) 0.51047(12) 0.0813(11) Uani 0.882(4) 1 d PDU A 1
C13 C -0.0589(6) 0.3846(7) 0.5438(2) 0.115(2) Uani 0.882(4) 1 d PDU A 1
H13A H -0.0279 0.4380 0.5645 0.139 Uiso 0.882(4) 1 calc PR A 1
H13B H -0.0770 0.3337 0.5627 0.139 Uiso 0.882(4) 1 calc PR A 1
C14 C -0.1470(5) 0.3821(6) 0.5212(2) 0.109(2) Uani 0.882(4) 1 d PDU A 1
H14A H -0.1924 0.3852 0.5449 0.131 Uiso 0.882(4) 1 calc PR A 1
H14B H -0.1284 0.4335 0.5027 0.131 Uiso 0.882(4) 1 calc PR A 1
O13 O -0.1961(3) 0.3049(3) 0.49209(11) 0.0748(10) Uani 0.882(4) 1 d PDU A 1
C15 C -0.2875(4) 0.2968(4) 0.4756(2) 0.0718(14) Uani 0.882(4) 1 d PDU A 1
H15A H -0.2803 0.3532 0.4647 0.086 Uiso 0.882(4) 1 calc PR A 1
H15B H -0.3346 0.2813 0.5008 0.086 Uiso 0.882(4) 1 calc PR A 1
C16 C -0.3259(4) 0.2284(3) 0.43721(18) 0.0669(12) Uani 0.882(4) 1 d PDU A 1
H16A H -0.3314 0.1723 0.4477 0.080 Uiso 0.882(4) 1 calc PR A 1
H16B H -0.3919 0.2206 0.4268 0.080 Uiso 0.882(4) 1 calc PR A 1
O14 O -0.2602(2) 0.2545(2) 0.40047(12) 0.0556(7) Uani 0.882(4) 1 d PDU A 1
C17 C -0.2972(3) 0.1991(3) 0.36048(17) 0.0613(11) Uani 0.882(4) 1 d PDU A 1
H17A H -0.3531 0.2068 0.3470 0.074 Uiso 0.882(4) 1 calc PR A 1
H17B H -0.3210 0.1377 0.3683 0.074 Uiso 0.882(4) 1 calc PR A 1
C18 C -0.2183(3) 0.2198(3) 0.32669(16) 0.0605(11) Uani 0.882(4) 1 d PDU A 1
H18A H -0.2465 0.1896 0.2965 0.073 Uiso 0.882(4) 1 calc PR A 1
H18B H -0.1867 0.2833 0.3228 0.073 Uiso 0.882(4) 1 calc PR A 1
O15 O -0.1475(2) 0.1924(2) 0.34295(11) 0.0563(7) Uani 0.882(4) 1 d PDU A 1
C19 C -0.0704(4) 0.2087(4) 0.31201(16) 0.0670(12) Uani 0.882(4) 1 d PDU A 1
H19I H -0.0412 0.2706 0.3048 0.080 Uiso 0.882(4) 1 calc PR A 1
H19J H -0.0964 0.1725 0.2830 0.080 Uiso 0.882(4) 1 calc PR A 1
C20 C 0.0060(4) 0.1875(4) 0.33338(17) 0.0707(12) Uani 0.882(4) 1 d PDU A 1
H20M H -0.0236 0.1260 0.3416 0.085 Uiso 0.882(4) 1 calc PR A 1
H20N H 0.0584 0.1953 0.3113 0.085 Uiso 0.882(4) 1 calc PR A 1
O16 O 0.0459(2) 0.2431(3) 0.37310(12) 0.0595(8) Uani 0.882(4) 1 d PDU A 1
C21 C 0.1347(4) 0.2449(5) 0.39021(19) 0.0724(14) Uani 0.882(4) 1 d PDU A 1
H21Q H 0.1788 0.2485 0.3646 0.087 Uiso 0.882(4) 1 calc PR A 1
H21R H 0.1213 0.1912 0.4060 0.087 Uiso 0.882(4) 1 calc PR A 1
C22 C 0.1823(3) 0.3226(4) 0.42313(18) 0.0732(13) Uani 0.882(4) 1 d PDU A 1
H22Q H 0.2468 0.3273 0.4340 0.088 Uiso 0.882(4) 1 calc PR A 1
H22R H 0.1934 0.3760 0.4075 0.088 Uiso 0.882(4) 1 calc PR A 1
O11D O 0.1262(13) 0.2980(17) 0.4414(8) 0.062(4) Uani 0.118(4) 1 d PDU A 2
C11D C 0.1907(18) 0.3804(19) 0.4627(11) 0.072(5) Uani 0.118(4) 1 d PDU A 2
H11I H 0.1960 0.4272 0.4427 0.086 Uiso 0.118(4) 1 calc PR A 2
H11J H 0.2570 0.3829 0.4671 0.086 Uiso 0.118(4) 1 calc PR A 2
C12D C 0.152(3) 0.394(4) 0.5079(10) 0.076(5) Uani 0.118(4) 1 d PDU A 2
H12O H 0.1377 0.3427 0.5265 0.091 Uiso 0.118(4) 1 calc PR A 2
H12P H 0.2013 0.4461 0.5252 0.091 Uiso 0.118(4) 1 calc PR A 2
O12D O 0.0652(14) 0.4035(17) 0.4993(7) 0.077(4) Uani 0.118(4) 1 d PDU A 2
C13D C 0.0151(19) 0.409(3) 0.5394(10) 0.095(5) Uani 0.118(4) 1 d PDU A 2
H13C H 0.0103 0.4648 0.5414 0.114 Uiso 0.118(4) 1 calc PR A 2
H13D H 0.0535 0.4070 0.5667 0.114 Uiso 0.118(4) 1 calc PR A 2
C14D C -0.086(2) 0.336(3) 0.5399(10) 0.090(5) Uani 0.118(4) 1 d PDU A 2
H14C H -0.0838 0.2785 0.5361 0.108 Uiso 0.118(4) 1 calc PR A 2
H14D H -0.1180 0.3385 0.5692 0.108 Uiso 0.118(4) 1 calc PR A 2
O13D O -0.1376(16) 0.347(2) 0.5029(7) 0.087(4) Uani 0.118(4) 1 d PDU A 2
C15D C -0.231(2) 0.342(3) 0.4985(11) 0.083(4) Uani 0.118(4) 1 d PDU A 2
H15C H -0.2264 0.3988 0.4899 0.100 Uiso 0.118(4) 1 calc PR A 2
H15D H -0.2619 0.3303 0.5288 0.100 Uiso 0.118(4) 1 calc PR A 2
C16D C -0.2954(15) 0.274(3) 0.4643(9) 0.071(5) Uani 0.118(4) 1 d PDU A 2
H16C H -0.3124 0.2159 0.4760 0.086 Uiso 0.118(4) 1 calc PR A 2
H16D H -0.3572 0.2802 0.4599 0.086 Uiso 0.118(4) 1 calc PR A 2
O14D O -0.2497(12) 0.2794(16) 0.4215(7) 0.060(4) Uani 0.118(4) 1 d PDU A 2
C17D C -0.3102(13) 0.218(2) 0.3878(9) 0.064(4) Uani 0.118(4) 1 d PDU A 2
H17C H -0.3681 0.2293 0.3813 0.077 Uiso 0.118(4) 1 calc PR A 2
H17D H -0.3337 0.1591 0.3992 0.077 Uiso 0.118(4) 1 calc PR A 2
C18D C -0.2559(18) 0.223(2) 0.3448(7) 0.063(4) Uani 0.118(4) 1 d PDU A 2
H18C H -0.3012 0.1839 0.3200 0.076 Uiso 0.118(4) 1 calc PR A 2
H18D H -0.2269 0.2830 0.3347 0.076 Uiso 0.118(4) 1 calc PR A 2
O15D O -0.1805(14) 0.1962(17) 0.3541(7) 0.064(4) Uani 0.118(4) 1 d PDU A 2
C19D C -0.1258(19) 0.197(2) 0.3148(7) 0.067(4) Uani 0.118(4) 1 d PDU A 2
H19K H -0.0939 0.2564 0.3041 0.081 Uiso 0.118(4) 1 calc PR A 2
H19L H -0.1704 0.1582 0.2897 0.081 Uiso 0.118(4) 1 calc PR A 2
C20D C -0.050(2) 0.166(2) 0.3256(11) 0.070(4) Uani 0.118(4) 1 d PDU A 2
H20O H -0.0811 0.1071 0.3369 0.084 Uiso 0.118(4) 1 calc PR A 2
H20P H -0.0139 0.1643 0.2975 0.084 Uiso 0.118(4) 1 calc PR A 2
O16D O 0.0164(15) 0.225(2) 0.3598(8) 0.063(3) Uani 0.118(4) 1 d PDU A 2
C21D C 0.092(2) 0.202(2) 0.3739(11) 0.069(4) Uani 0.118(4) 1 d PDU A 2
H21P H 0.1219 0.1873 0.3466 0.082 Uiso 0.118(4) 1 calc PR A 2
H21S H 0.0643 0.1506 0.3925 0.082 Uiso 0.118(4) 1 calc PR A 2
C22D C 0.1673(18) 0.277(3) 0.4015(11) 0.070(5) Uani 0.118(4) 1 d PDU A 2
H22O H 0.2216 0.2627 0.4107 0.084 Uiso 0.118(4) 1 calc PR A 2
H22P H 0.1947 0.3283 0.3826 0.084 Uiso 0.118(4) 1 calc PR A 2
K2 K -0.00112(9) 0.69113(8) 0.06474(3) 0.0780(3) Uani 1 1 d U . .
O31 O 0.1405(5) 0.6971(4) -0.0044(2) 0.1076(15) Uani 0.774(6) 1 d PDU A 1
C31 C 0.1022(8) 0.6118(7) -0.0289(4) 0.131(3) Uani 0.774(6) 1 d PDU A 1
H31I H 0.1479 0.6118 -0.0532 0.157 Uiso 0.774(6) 1 calc PR A 1
H31J H 0.0976 0.5675 -0.0072 0.157 Uiso 0.774(6) 1 calc PR A 1
C32 C 0.0061(8) 0.5892(8) -0.0496(4) 0.120(3) Uani 0.774(6) 1 d PDU A 1
H32M H 0.0115 0.6305 -0.0732 0.144 Uiso 0.774(6) 1 calc PR A 1
H32N H -0.0197 0.5300 -0.0648 0.144 Uiso 0.774(6) 1 calc PR A 1
O32 O -0.0582(5) 0.5922(5) -0.0160(3) 0.115(2) Uani 0.774(6) 1 d PDU A 1
C33 C -0.1554(7) 0.5620(10) -0.0348(3) 0.116(3) Uani 0.774(6) 1 d PDU A 1
H33A H -0.1762 0.5042 -0.0513 0.139 Uiso 0.774(6) 1 calc PR A 1
H33B H -0.1590 0.6031 -0.0566 0.139 Uiso 0.774(6) 1 calc PR A 1
C34 C -0.2188(8) 0.5562(8) 0.0045(4) 0.130(3) Uani 0.774(6) 1 d PDU A 1
H34A H -0.2882 0.5309 -0.0067 0.157 Uiso 0.774(6) 1 calc PR A 1
H34B H -0.2122 0.5164 0.0264 0.157 Uiso 0.774(6) 1 calc PR A 1
O33 O -0.1953(5) 0.6376(6) 0.0278(3) 0.107(2) Uani 0.774(6) 1 d PDU A 1
C35 C -0.2566(6) 0.6399(6) 0.0629(3) 0.103(2) Uani 0.774(6) 1 d PDU A 1
H35A H -0.2538 0.6029 0.0874 0.124 Uiso 0.774(6) 1 calc PR A 1
H35B H -0.3252 0.6155 0.0506 0.124 Uiso 0.774(6) 1 calc PR A 1
C36 C -0.2287(6) 0.7290(6) 0.0828(3) 0.101(2) Uani 0.774(6) 1 d PDU A 1
H36A H -0.2301 0.7669 0.0584 0.121 Uiso 0.774(6) 1 calc PR A 1
H36B H -0.2757 0.7286 0.1064 0.121 Uiso 0.774(6) 1 calc PR A 1
O34 O -0.1322(4) 0.7614(4) 0.1029(2) 0.0877(13) Uani 0.774(6) 1 d PDU A 1
C37 C -0.0914(6) 0.8475(5) 0.1188(3) 0.0906(18) Uani 0.774(6) 1 d PDU A 1
H37A H -0.1390 0.8591 0.1381 0.109 Uiso 0.774(6) 1 calc PR A 1
H37B H -0.0764 0.8850 0.0925 0.109 Uiso 0.774(6) 1 calc PR A 1
C38 C -0.0007(6) 0.8687(5) 0.1462(3) 0.0874(18) Uani 0.774(6) 1 d PDU A 1
H38A H 0.0234 0.9281 0.1611 0.105 Uiso 0.774(6) 1 calc PR A 1
H38B H -0.0137 0.8271 0.1705 0.105 Uiso 0.774(6) 1 calc PR A 1
O35 O 0.0701(4) 0.8635(4) 0.11647(19) 0.0943(14) Uani 0.774(6) 1 d PDU A 1
C39 C 0.1592(6) 0.8766(6) 0.1386(3) 0.101(2) Uani 0.774(6) 1 d PDU A 1
H39A H 0.1481 0.8266 0.1574 0.121 Uiso 0.774(6) 1 calc PR A 1
H39B H 0.1825 0.9298 0.1595 0.121 Uiso 0.774(6) 1 calc PR A 1
C40 C 0.2333(7) 0.8853(6) 0.1055(3) 0.110(2) Uani 0.774(6) 1 d PDU A 1
H40A H 0.2449 0.9352 0.0866 0.132 Uiso 0.774(6) 1 calc PR A 1
H40B H 0.2958 0.8961 0.1216 0.132 Uiso 0.774(6) 1 calc PR A 1
O36 O 0.2002(4) 0.8070(4) 0.0768(2) 0.1067(15) Uani 0.774(6) 1 d PDU A 1
C41 C 0.2653(7) 0.8099(7) 0.0422(4) 0.122(2) Uani 0.774(6) 1 d PDU A 1
H41A H 0.3323 0.8294 0.0557 0.146 Uiso 0.774(6) 1 calc PR A 1
H41B H 0.2671 0.8519 0.0196 0.146 Uiso 0.774(6) 1 calc PR A 1
C42 C 0.2322(7) 0.7220(7) 0.0189(4) 0.131(3) Uani 0.774(6) 1 d PDU A 1
H42A H 0.2816 0.7221 -0.0034 0.157 Uiso 0.774(6) 1 calc PR A 1
H42B H 0.2259 0.6794 0.0419 0.157 Uiso 0.774(6) 1 calc PR A 1
O31D O 0.1156(13) 0.6462(15) -0.0100(7) 0.126(4) Uani 0.226(6) 1 d PDU A 2
C31D C 0.060(2) 0.643(2) -0.0495(10) 0.139(6) Uani 0.226(6) 1 d PDU A 2
H31G H 0.0967 0.6424 -0.0774 0.166 Uiso 0.226(6) 1 calc PR A 2
H31H H 0.0471 0.6957 -0.0490 0.166 Uiso 0.226(6) 1 calc PR A 2
C32D C -0.0339(19) 0.564(3) -0.0498(10) 0.127(6) Uani 0.226(6) 1 d PDU A 2
H32O H -0.0733 0.5595 -0.0779 0.153 Uiso 0.226(6) 1 calc PR A 2
H32P H -0.0201 0.5118 -0.0505 0.153 Uiso 0.226(6) 1 calc PR A 2
O32D O -0.0878(13) 0.5647(15) -0.0108(8) 0.109(4) Uani 0.226(6) 1 d PDU A 2
C33D C -0.182(2) 0.555(3) -0.0237(10) 0.113(5) Uani 0.226(6) 1 d PDU A 2
H33C H -0.2160 0.4988 -0.0421 0.136 Uiso 0.226(6) 1 calc PR A 2
H33D H -0.1756 0.6022 -0.0433 0.136 Uiso 0.226(6) 1 calc PR A 2
C34D C -0.2409(18) 0.5557(18) 0.0166(11) 0.106(4) Uani 0.226(6) 1 d PDU A 2
H34C H -0.3080 0.5454 0.0065 0.127 Uiso 0.226(6) 1 calc PR A 2
H34D H -0.2458 0.5098 0.0373 0.127 Uiso 0.226(6) 1 calc PR A 2
O33D O -0.1913(12) 0.6400(19) 0.0399(10) 0.106(4) Uani 0.226(6) 1 d PDU A 2
C35D C -0.2362(13) 0.6564(18) 0.0786(11) 0.114(5) Uani 0.226(6) 1 d PDU A 2
H35C H -0.2318 0.6218 0.1039 0.137 Uiso 0.226(6) 1 calc PR A 2
H35D H -0.3066 0.6394 0.0713 0.137 Uiso 0.226(6) 1 calc PR A 2
C36D C -0.1859(13) 0.7512(18) 0.0929(12) 0.110(5) Uani 0.226(6) 1 d PDU A 2
H36C H -0.1869 0.7857 0.0668 0.132 Uiso 0.226(6) 1 calc PR A 2
H36D H -0.2210 0.7646 0.1185 0.132 Uiso 0.226(6) 1 calc PR A 2
O34D O -0.0871(12) 0.7740(12) 0.1071(8) 0.099(3) Uani 0.226(6) 1 d PDU A 2
C37D C -0.0340(15) 0.8630(13) 0.1207(10) 0.096(4) Uani 0.226(6) 1 d PDU A 2
H37C H -0.0683 0.8786 0.1459 0.115 Uiso 0.226(6) 1 calc PR A 2
H37D H -0.0325 0.8980 0.0945 0.115 Uiso 0.226(6) 1 calc PR A 2
C38D C 0.0671(17) 0.885(2) 0.1362(9) 0.096(4) Uani 0.226(6) 1 d PDU A 2
H38C H 0.1032 0.9484 0.1420 0.116 Uiso 0.226(6) 1 calc PR A 2
H38D H 0.0658 0.8573 0.1655 0.116 Uiso 0.226(6) 1 calc PR A 2
O35D O 0.1170(12) 0.8560(11) 0.1037(6) 0.100(3) Uani 0.226(6) 1 d PDU A 2
C39D C 0.2056(13) 0.8565(18) 0.1234(8) 0.106(4) Uani 0.226(6) 1 d PDU A 2
H39C H 0.1897 0.8048 0.1414 0.128 Uiso 0.226(6) 1 calc PR A 2
H39D H 0.2406 0.9095 0.1439 0.128 Uiso 0.226(6) 1 calc PR A 2
C40D C 0.2669(17) 0.8550(18) 0.0840(10) 0.122(5) Uani 0.226(6) 1 d PDU A 2
H40C H 0.2806 0.9059 0.0656 0.146 Uiso 0.226(6) 1 calc PR A 2
H40D H 0.3304 0.8581 0.0953 0.146 Uiso 0.226(6) 1 calc PR A 2
O36D O 0.2158(11) 0.7769(14) 0.0562(8) 0.118(4) Uani 0.226(6) 1 d PDU A 2
C41D C 0.267(2) 0.775(2) 0.0153(11) 0.129(6) Uani 0.226(6) 1 d PDU A 2
H41C H 0.3337 0.7830 0.0238 0.155 Uiso 0.226(6) 1 calc PR A 2
H41D H 0.2731 0.8248 -0.0028 0.155 Uiso 0.226(6) 1 calc PR A 2
C42D C 0.2175(16) 0.694(2) -0.0134(11) 0.140(6) Uani 0.226(6) 1 d PDU A 2
H42C H 0.2308 0.7088 -0.0459 0.169 Uiso 0.226(6) 1 calc PR A 2
H42D H 0.2491 0.6560 -0.0064 0.169 Uiso 0.226(6) 1 calc PR A 2
K3 K 0.43080(6) 1.02952(6) 0.35363(3) 0.0582(2) Uani 1 1 d U . .
O51 O 0.3581(4) 1.0453(3) 0.44283(14) 0.0738(10) Uani 0.889(7) 1 d PDU A 1
C51 C 0.3764(6) 0.9989(4) 0.4775(2) 0.0876(17) Uani 0.889(7) 1 d PDU A 1
H51A H 0.3209 0.9781 0.4986 0.105 Uiso 0.889(7) 1 calc PR A 1
H51B H 0.4369 1.0371 0.4955 0.105 Uiso 0.889(7) 1 calc PR A 1
C52 C 0.3883(7) 0.9223(4) 0.4543(2) 0.0905(18) Uani 0.889(7) 1 d PDU A 1
H52A H 0.3891 0.8823 0.4775 0.109 Uiso 0.889(7) 1 calc PR A 1
H52B H 0.3331 0.8898 0.4321 0.109 Uiso 0.889(7) 1 calc PR A 1
O52 O 0.4792(5) 0.9567(3) 0.43120(14) 0.0714(10) Uani 0.889(7) 1 d PDU A 1
C53 C 0.4993(7) 0.8874(5) 0.4115(2) 0.0779(17) Uani 0.889(7) 1 d PDU A 1
H53A H 0.4420 0.8462 0.3924 0.094 Uiso 0.889(7) 1 calc PR A 1
H53B H 0.5115 0.8553 0.4362 0.094 Uiso 0.889(7) 1 calc PR A 1
C54 C 0.5862(5) 0.9237(5) 0.3828(2) 0.0720(18) Uani 0.889(7) 1 d PDU A 1
H54A H 0.6431 0.9665 0.4016 0.086 Uiso 0.889(7) 1 calc PR A 1
H54B H 0.6030 0.8766 0.3706 0.086 Uiso 0.889(7) 1 calc PR A 1
O53 O 0.5650(3) 0.9647(3) 0.34608(13) 0.0562(10) Uani 0.889(7) 1 d PDU A 1
C55 C 0.6262(5) 0.9752(5) 0.3076(2) 0.0618(13) Uani 0.889(7) 1 d PDU A 1
H55A H 0.6346 0.9213 0.3006 0.074 Uiso 0.889(7) 1 calc PR A 1
H55B H 0.6918 1.0237 0.3145 0.074 Uiso 0.889(7) 1 calc PR A 1
C56 C 0.5779(5) 0.9942(4) 0.26753(18) 0.0617(12) Uani 0.889(7) 1 d PDU A 1
H56A H 0.6185 1.0018 0.2401 0.074 Uiso 0.889(7) 1 calc PR A 1
H56B H 0.5127 0.9452 0.2604 0.074 Uiso 0.889(7) 1 calc PR A 1
O54 O 0.5669(3) 1.0721(3) 0.27900(13) 0.0624(8) Uani 0.889(7) 1 d PDU A 1
C57 C 0.5202(5) 1.0955(4) 0.24320(18) 0.0708(13) Uani 0.889(7) 1 d PDU A 1
H57A H 0.4530 1.0492 0.2367 0.085 Uiso 0.889(7) 1 calc PR A 1
H57B H 0.5578 1.1028 0.2147 0.085 Uiso 0.889(7) 1 calc PR A 1
C58 C 0.5157(5) 1.1786(4) 0.2581(2) 0.0758(14) Uani 0.889(7) 1 d PDU A 1
H58A H 0.5826 1.2239 0.2665 0.091 Uiso 0.889(7) 1 calc PR A 1
H58B H 0.4887 1.1988 0.2326 0.091 Uiso 0.889(7) 1 calc PR A 1
O55 O 0.4544(3) 1.1642(2) 0.29680(13) 0.0665(9) Uani 0.889(7) 1 d PDU A 1
C59 C 0.4508(5) 1.2420(4) 0.3148(2) 0.0741(15) Uani 0.889(7) 1 d PDU A 1
H59A H 0.4351 1.2710 0.2895 0.089 Uiso 0.889(7) 1 calc PR A 1
H59B H 0.5160 1.2822 0.3284 0.089 Uiso 0.889(7) 1 calc PR A 1
C60 C 0.3750(4) 1.2230(4) 0.35066(19) 0.0734(14) Uani 0.889(7) 1 d PDU A 1
H60A H 0.3713 1.2774 0.3617 0.088 Uiso 0.889(7) 1 calc PR A 1
H60B H 0.3098 1.1821 0.3374 0.088 Uiso 0.889(7) 1 calc PR A 1
O56 O 0.4016(3) 1.1853(2) 0.38820(14) 0.0650(9) Uani 0.889(7) 1 d PDU A 1
C61 C 0.3322(4) 1.1663(4) 0.4229(2) 0.0718(13) Uani 0.889(7) 1 d PDU A 1
H61A H 0.2664 1.1256 0.4102 0.086 Uiso 0.889(7) 1 calc PR A 1
H61B H 0.3288 1.2204 0.4349 0.086 Uiso 0.889(7) 1 calc PR A 1
C62 C 0.3613(5) 1.1266(4) 0.4606(2) 0.0728(13) Uani 0.889(7) 1 d PDU A 1
H62A H 0.4286 1.1657 0.4723 0.087 Uiso 0.889(7) 1 calc PR A 1
H62B H 0.3158 1.1169 0.4863 0.087 Uiso 0.889(7) 1 calc PR A 1
O51D O 0.365(2) 1.0627(17) 0.4289(9) 0.068(3) Uani 0.111(7) 1 d PDU A 2
C51D C 0.390(3) 1.029(2) 0.4684(9) 0.073(4) Uani 0.111(7) 1 d PDU A 2
H51C H 0.3412 1.0219 0.4925 0.088 Uiso 0.111(7) 1 calc PR A 2
H51D H 0.4553 1.0711 0.4811 0.088 Uiso 0.111(7) 1 calc PR A 2
C52D C 0.391(4) 0.944(2) 0.4555(12) 0.079(4) Uani 0.111(7) 1 d PDU A 2
H52C H 0.4017 0.9178 0.4833 0.095 Uiso 0.111(7) 1 calc PR A 2
H52D H 0.3275 0.9036 0.4405 0.095 Uiso 0.111(7) 1 calc PR A 2
O52D O 0.469(3) 0.959(2) 0.4245(10) 0.073(3) Uani 0.111(7) 1 d PDU A 2
C53D C 0.481(4) 0.882(3) 0.4126(14) 0.070(4) Uani 0.111(7) 1 d PDU A 2
H53C H 0.4205 0.8383 0.3968 0.084 Uiso 0.111(7) 1 calc PR A 2
H53D H 0.4928 0.8579 0.4409 0.084 Uiso 0.111(7) 1 calc PR A 2
C54D C 0.564(4) 0.902(4) 0.3824(13) 0.065(4) Uani 0.111(7) 1 d PDU A 2
H54C H 0.6255 0.9421 0.3993 0.077 Uiso 0.111(7) 1 calc PR A 2
H54D H 0.5701 0.8476 0.3735 0.077 Uiso 0.111(7) 1 calc PR A 2
O53D O 0.553(3) 0.941(2) 0.3420(10) 0.056(3) Uani 0.111(7) 1 d PDU A 2
C55D C 0.628(3) 0.956(4) 0.3109(13) 0.053(4) Uani 0.111(7) 1 d PDU A 2
H55C H 0.6401 0.9033 0.3062 0.064 Uiso 0.111(7) 1 calc PR A 2
H55D H 0.6897 1.0045 0.3233 0.064 Uiso 0.111(7) 1 calc PR A 2
C56D C 0.599(4) 0.978(3) 0.2662(10) 0.051(4) Uani 0.111(7) 1 d PDU A 2
H56C H 0.6513 0.9888 0.2438 0.061 Uiso 0.111(7) 1 calc PR A 2
H56D H 0.5379 0.9295 0.2535 0.061 Uiso 0.111(7) 1 calc PR A 2
O54D O 0.583(2) 1.054(2) 0.2737(8) 0.053(4) Uani 0.111(7) 1 d PDU A 2
C57D C 0.540(3) 1.072(2) 0.2348(9) 0.057(4) Uani 0.111(7) 1 d PDU A 2
H57C H 0.4708 1.0285 0.2307 0.068 Uiso 0.111(7) 1 calc PR A 2
H57D H 0.5755 1.0674 0.2069 0.068 Uiso 0.111(7) 1 calc PR A 2
C58D C 0.545(3) 1.1605(19) 0.2413(10) 0.061(4) Uani 0.111(7) 1 d PDU A 2
H58C H 0.6139 1.2028 0.2493 0.073 Uiso 0.111(7) 1 calc PR A 2
H58D H 0.5251 1.1768 0.2123 0.073 Uiso 0.111(7) 1 calc PR A 2
O55D O 0.483(2) 1.1629(14) 0.2768(8) 0.065(3) Uani 0.111(7) 1 d PDU A 2
C59D C 0.503(3) 1.2464(14) 0.2963(10) 0.065(4) Uani 0.111(7) 1 d PDU A 2
H59C H 0.5062 1.2852 0.2716 0.078 Uiso 0.111(7) 1 calc PR A 2
H59D H 0.5670 1.2713 0.3132 0.078 Uiso 0.111(7) 1 calc PR A 2
C60D C 0.424(3) 1.241(3) 0.3282(11) 0.067(4) Uani 0.111(7) 1 d PDU A 2
H60C H 0.4350 1.3001 0.3398 0.081 Uiso 0.111(7) 1 calc PR A 2
H60D H 0.3594 1.2133 0.3116 0.081 Uiso 0.111(7) 1 calc PR A 2
O56D O 0.4236(19) 1.1916(14) 0.3655(9) 0.063(3) Uani 0.111(7) 1 d PDU A 2
C61D C 0.350(2) 1.1826(19) 0.3977(11) 0.065(4) Uani 0.111(7) 1 d PDU A 2
H61C H 0.2845 1.1427 0.3845 0.078 Uiso 0.111(7) 1 calc PR A 2
H61D H 0.3502 1.2399 0.4057 0.078 Uiso 0.111(7) 1 calc PR A 2
C62D C 0.372(3) 1.1471(18) 0.4395(9) 0.065(4) Uani 0.111(7) 1 d PDU A 2
H62C H 0.4390 1.1858 0.4516 0.078 Uiso 0.111(7) 1 calc PR A 2
H62D H 0.3249 1.1447 0.4635 0.078 Uiso 0.111(7) 1 calc PR A 2
O1S O -0.1574(6) 0.1433(5) 0.4703(3) 0.0540(19) Uani 0.399(9) 1 d PDU B 1
C1S C -0.1285(7) 0.0817(6) 0.4480(3) 0.056(2) Uani 0.399(9) 1 d PDU B 1
H1S1 H -0.0940 0.1040 0.4194 0.067 Uiso 0.399(9) 1 calc PR B 1
H1S2 H -0.1863 0.0258 0.4404 0.067 Uiso 0.399(9) 1 calc PR B 1
C2S C -0.0606(10) 0.0703(9) 0.4825(4) 0.088(3) Uani 0.399(9) 1 d PDU B 1
H2S1 H -0.0657 0.0103 0.4796 0.105 Uiso 0.399(9) 1 calc PR B 1
H2S2 H 0.0085 0.1119 0.4783 0.105 Uiso 0.399(9) 1 calc PR B 1
C3S C -0.0948(12) 0.0878(9) 0.5272(4) 0.087(3) Uani 0.399(9) 1 d PDU B 1
H3S1 H -0.0426 0.1055 0.5515 0.105 Uiso 0.399(9) 1 calc PR B 1
H3S2 H -0.1533 0.0367 0.5365 0.105 Uiso 0.399(9) 1 calc PR B 1
C4S C -0.1197(11) 0.1619(8) 0.5168(4) 0.069(3) Uani 0.399(9) 1 d PDU B 1
H4S1 H -0.1696 0.1646 0.5379 0.082 Uiso 0.399(9) 1 calc PR B 1
H4S2 H -0.0604 0.2181 0.5200 0.082 Uiso 0.399(9) 1 calc PR B 1
O1SA O -0.124(3) 0.144(2) 0.4767(14) 0.064(5) Uani 0.101(9) 1 d PDU B 2
C1SA C -0.100(4) 0.073(3) 0.4646(12) 0.070(6) Uani 0.101(9) 1 d PDU B 2
H1S3 H -0.0332 0.0948 0.4521 0.084 Uiso 0.101(9) 1 calc PR B 2
H1S4 H -0.1477 0.0319 0.4415 0.084 Uiso 0.101(9) 1 calc PR B 2
C2SA C -0.104(3) 0.031(2) 0.5093(14) 0.079(6) Uani 0.101(9) 1 d PDU B 2
H2S3 H -0.1724 -0.0095 0.5160 0.094 Uiso 0.101(9) 1 calc PR B 2
H2S4 H -0.0631 -0.0018 0.5085 0.094 Uiso 0.101(9) 1 calc PR B 2
C3SA C -0.065(4) 0.105(3) 0.5432(13) 0.080(6) Uani 0.101(9) 1 d PDU B 2
H3S3 H 0.0075 0.1286 0.5461 0.096 Uiso 0.101(9) 1 calc PR B 2
H3S4 H -0.0929 0.0874 0.5737 0.096 Uiso 0.101(9) 1 calc PR B 2
C4SA C -0.096(5) 0.170(3) 0.5243(16) 0.073(6) Uani 0.101(9) 1 d PDU B 2
H4S3 H -0.1523 0.1706 0.5415 0.088 Uiso 0.101(9) 1 calc PR B 2
H4S4 H -0.0413 0.2288 0.5274 0.088 Uiso 0.101(9) 1 calc PR B 2
O1T O 0.8738(6) 0.8753(6) 0.2400(3) 0.108(2) Uani 0.709(17) 1 d PDU C 1
C1T C 0.7788(9) 0.8158(5) 0.2210(6) 0.102(3) Uani 0.709(17) 1 d PDU C 1
H1T1 H 0.7402 0.7766 0.2447 0.122 Uiso 0.709(17) 1 calc PR C 1
H1T2 H 0.7862 0.7799 0.1948 0.122 Uiso 0.709(17) 1 calc PR C 1
C2T C 0.7269(7) 0.8688(7) 0.2051(6) 0.089(2) Uani 0.709(17) 1 d PDU C 1
H2T1 H 0.7032 0.8517 0.1727 0.107 Uiso 0.709(17) 1 calc PR C 1
H2T2 H 0.6703 0.8605 0.2245 0.107 Uiso 0.709(17) 1 calc PR C 1
C3T C 0.8005(9) 0.9589(7) 0.2097(5) 0.099(3) Uani 0.709(17) 1 d PDU C 1
H3T1 H 0.7704 0.9985 0.2190 0.119 Uiso 0.709(17) 1 calc PR C 1
H3T2 H 0.8344 0.9770 0.1804 0.119 Uiso 0.709(17) 1 calc PR C 1
C4T C 0.8706(8) 0.9587(6) 0.2467(4) 0.103(3) Uani 0.709(17) 1 d PDU C 1
H4T1 H 0.9366 1.0068 0.2436 0.123 Uiso 0.709(17) 1 calc PR C 1
H4T2 H 0.8466 0.9653 0.2776 0.123 Uiso 0.709(17) 1 calc PR C 1
O1TA O 0.7855(15) 0.9399(13) 0.1891(8) 0.103(5) Uani 0.291(17) 1 d PDU C 2
C1TA C 0.855(2) 0.9803(12) 0.2271(10) 0.105(5) Uani 0.291(17) 1 d PDU C 2
H1T3 H 0.8263 1.0033 0.2518 0.127 Uiso 0.291(17) 1 calc PR C 2
H1T4 H 0.9154 1.0287 0.2168 0.127 Uiso 0.291(17) 1 calc PR C 2
C2TA C 0.878(2) 0.908(2) 0.2435(13) 0.105(6) Uani 0.291(17) 1 d PDU C 2
H2T3 H 0.9323 0.9044 0.2263 0.127 Uiso 0.291(17) 1 calc PR C 2
H2T4 H 0.8956 0.9179 0.2767 0.127 Uiso 0.291(17) 1 calc PR C 2
C3TA C 0.787(2) 0.8297(15) 0.2345(11) 0.093(5) Uani 0.291(17) 1 d PDU C 2
H3T3 H 0.7523 0.8106 0.2634 0.111 Uiso 0.291(17) 1 calc PR C 2
H3T4 H 0.8016 0.7821 0.2207 0.111 Uiso 0.291(17) 1 calc PR C 2
C4TA C 0.726(2) 0.8525(16) 0.2015(15) 0.100(6) Uani 0.291(17) 1 d PDU C 2
H4T3 H 0.7065 0.8117 0.1738 0.121 Uiso 0.291(17) 1 calc PR C 2
H4T4 H 0.6654 0.8492 0.2163 0.121 Uiso 0.291(17) 1 calc PR C 2
O1U O 0.6531(4) 0.3152(4) 0.1760(2) 0.092(2) Uani 0.607(8) 1 d PDU D 1
C1U C 0.6603(9) 0.3514(8) 0.1320(4) 0.098(3) Uani 0.607(8) 1 d PDU D 1
H1U1 H 0.6079 0.3709 0.1277 0.117 Uiso 0.607(8) 1 calc PR D 1
H1U2 H 0.6536 0.3074 0.1069 0.117 Uiso 0.607(8) 1 calc PR D 1
C2U C 0.7607(9) 0.4278(9) 0.1319(4) 0.136(4) Uani 0.607(8) 1 d PDU D 1
H2U1 H 0.7939 0.4262 0.1029 0.163 Uiso 0.607(8) 1 calc PR D 1
H2U2 H 0.7550 0.4836 0.1353 0.163 Uiso 0.607(8) 1 calc PR D 1
C3U C 0.8133(5) 0.4182(6) 0.1700(4) 0.100(3) Uani 0.607(8) 1 d PDU D 1
H3U1 H 0.8619 0.4757 0.1830 0.120 Uiso 0.607(8) 1 calc PR D 1
H3U2 H 0.8482 0.3824 0.1608 0.120 Uiso 0.607(8) 1 calc PR D 1
C4U C 0.7353(5) 0.3730(6) 0.2049(3) 0.089(2) Uani 0.607(8) 1 d PDU D 1
H4U1 H 0.7571 0.3403 0.2258 0.107 Uiso 0.607(8) 1 calc PR D 1
H4U2 H 0.7191 0.4153 0.2234 0.107 Uiso 0.607(8) 1 calc PR D 1
O1UA O 0.7139(7) 0.4285(7) 0.1042(4) 0.103(3) Uani 0.393(8) 1 d PDU D 2
C1UA C 0.8012(9) 0.4793(9) 0.1323(5) 0.103(4) Uani 0.393(8) 1 d PDU D 2
H1U3 H 0.8141 0.5414 0.1340 0.124 Uiso 0.393(8) 1 calc PR D 2
H1U4 H 0.8586 0.4739 0.1188 0.124 Uiso 0.393(8) 1 calc PR D 2
C2UA C 0.7846(10) 0.4455(10) 0.1793(4) 0.102(3) Uani 0.393(8) 1 d PDU D 2
H2U3 H 0.8444 0.4426 0.1917 0.122 Uiso 0.393(8) 1 calc PR D 2
H2U4 H 0.7672 0.4836 0.2006 0.122 Uiso 0.393(8) 1 calc PR D 2
C3UA C 0.7040(11) 0.3591(10) 0.1736(5) 0.102(3) Uani 0.393(8) 1 d PDU D 2
H3U3 H 0.6510 0.3540 0.1949 0.122 Uiso 0.393(8) 1 calc PR D 2
H3U4 H 0.7271 0.3145 0.1804 0.122 Uiso 0.393(8) 1 calc PR D 2
C4UA C 0.667(2) 0.3463(12) 0.1245(7) 0.116(6) Uani 0.393(8) 1 d PDU D 2
H4U3 H 0.6824 0.3022 0.1075 0.139 Uiso 0.393(8) 1 calc PR D 2
H4U4 H 0.5945 0.3261 0.1233 0.139 Uiso 0.393(8) 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C3 N3 Co1 179(2) . . ?
N3 C3 Co2 174.4(13) . . ?
C3A N3A Co2 176(2) . . ?
N3A C3A Co1 173(2) . . ?
N201 Co1 N301 112.34(13) . . ?
N201 Co1 N101 115.11(13) . . ?
N301 Co1 N101 113.31(13) . . ?
N201 Co1 C3A 100.1(10) . . ?
N301 Co1 C3A 109.6(16) . . ?
N101 Co1 C3A 105.2(18) . . ?
N201 Co1 N3 108.4(5) . . ?
N301 Co1 N3 104.2(7) . . ?
N101 Co1 N3 102.2(7) . . ?
C3A Co1 N3 8.4(13) . . ?
N201 Co1 N1 74.91(12) . . ?
N301 Co1 N1 74.98(12) . . ?
N101 Co1 N1 75.27(12) . . ?
C3A Co1 N1 174.4(11) . . ?
N3 Co1 N1 176.6(5) . . ?
C201 N1 C301 113.3(3) . . ?
C201 N1 C101 113.3(3) . . ?
C301 N1 C101 114.1(4) . . ?
C201 N1 Co1 105.2(2) . . ?
C301 N1 Co1 105.1(2) . . ?
C101 N1 Co1 104.5(2) . . ?
N1 C101 C102 109.8(3) . . ?
N1 C101 H10A 109.7 . . ?
C102 C101 H10A 109.7 . . ?
N1 C101 H10B 109.7 . . ?
C102 C101 H10B 109.7 . . ?
H10A C101 H10B 108.2 . . ?
N101 C102 C101 107.2(3) . . ?
N101 C102 H10C 110.3 . . ?
C101 C102 H10C 110.3 . . ?
N101 C102 H10D 110.3 . . ?
C101 C102 H10D 110.3 . . ?
H10C C102 H10D 108.5 . . ?
C103 N101 C102 115.9(3) . . ?
C103 N101 Co1 131.7(3) . . ?
C102 N101 Co1 112.3(2) . . ?
O101 C103 N101 127.1(4) . . ?
O101 C103 C104 120.1(3) . . ?
N101 C103 C104 112.8(3) . . ?
N1 C201 C202 109.6(3) . . ?
N1 C201 H20A 109.8 . . ?
C202 C201 H20A 109.8 . . ?
N1 C201 H20B 109.8 . . ?
C202 C201 H20B 109.8 . . ?
H20A C201 H20B 108.2 . . ?
N201 C202 C201 107.7(3) . . ?
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 116.1(3) . . ?
C203 N201 Co1 129.7(3) . . ?
C202 N201 Co1 113.9(3) . . ?
O201 C203 N201 128.0(4) . . ?
O201 C203 C204 119.7(3) . . ?
N201 C203 C204 112.3(3) . . ?
N1 C301 C302 110.5(3) . . ?
N1 C301 H30A 109.5 . . ?
C302 C301 H30A 109.5 . . ?
N1 C301 H30B 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 108.1 . . ?
N301 C302 C301 107.2(3) . . ?
N301 C302 H30C 110.3 . . ?
C301 C302 H30C 110.3 . . ?
N301 C302 H30D 110.3 . . ?
C301 C302 H30D 110.3 . . ?
H30C C302 H30D 108.5 . . ?
C303 N301 C302 116.4(3) . . ?
C303 N301 Co1 128.3(2) . . ?
C302 N301 Co1 114.1(3) . . ?
O301 C303 N301 126.7(4) . . ?
O301 C303 C304 119.9(3) . . ?
N301 C303 C304 113.5(3) . . ?
N202 Co2 N102 114.49(14) . . ?
N202 Co2 C3 107.8(6) . . ?
N102 Co2 C3 101.9(7) . . ?
N202 Co2 N302 114.91(13) . . ?
N102 Co2 N302 113.67(15) . . ?
C3 Co2 N302 102.1(8) . . ?
N202 Co2 N3A 99.1(7) . . ?
N102 Co2 N3A 106.9(10) . . ?
C3 Co2 N3A 8.8(11) . . ?
N302 Co2 N3A 105.9(11) . . ?
N202 Co2 N2 76.28(14) . . ?
N102 Co2 N2 75.82(13) . . ?
C3 Co2 N2 175.9(6) . . ?
N302 Co2 N2 75.95(13) . . ?
N3A Co2 N2 175.3(7) . . ?
C212 N2 C112 112.7(4) . . ?
C212 N2 C312 112.5(4) . . ?
C112 N2 C312 111.6(4) . . ?
C212 N2 Co2 106.5(3) . . ?
C112 N2 Co2 106.9(2) . . ?
C312 N2 Co2 106.1(2) . . ?
N102 C111 C112 108.0(4) . . ?
N102 C111 H11A 110.1 . . ?
C112 C111 H11A 110.1 . . ?
N102 C111 H11B 110.1 . . ?
C112 C111 H11B 110.1 . . ?
H11A C111 H11B 108.4 . . ?
N2 C112 C111 109.2(4) . . ?
N2 C112 H11C 109.8 . . ?
C111 C112 H11C 109.8 . . ?
N2 C112 H11D 109.8 . . ?
C111 C112 H11D 109.8 . . ?
H11C C112 H11D 108.3 . . ?
C110 N102 C111 114.4(3) . . ?
C110 N102 Co2 131.1(3) . . ?
C111 N102 Co2 114.4(3) . . ?
C110 O102 K1 155.5(3) . . ?
O102 C110 N102 126.3(4) . . ?
O102 C110 C106 117.3(3) . . ?
N102 C110 C106 116.3(3) . . ?
N202 C211 C212 109.1(4) . . ?
N202 C211 H21A 109.9 . . ?
C212 C211 H21A 109.9 . . ?
N202 C211 H21B 109.9 . . ?
C212 C211 H21B 109.9 . . ?
H21A C211 H21B 108.3 . . ?
N2 C212 C211 109.8(3) . . ?
N2 C212 H21C 109.7 . . ?
C211 C212 H21C 109.7 . . ?
N2 C212 H21D 109.7 . . ?
C211 C212 H21D 109.7 . . ?
H21C C212 H21D 108.2 . . ?
C210 N202 C211 115.0(4) . . ?
C210 N202 Co2 130.2(3) . . ?
C211 N202 Co2 113.6(3) . . ?
C210 O202 K2 164.1(3) . . ?
O202 C210 N202 126.6(4) . . ?
O202 C210 C206 116.1(4) . . ?
N202 C210 C206 117.3(4) . . ?
N302 C311 C312 108.8(4) . . ?
N302 C311 H31A 109.9 . . ?
C312 C311 H31A 109.9 . . ?
N302 C311 H31B 109.9 . . ?
C312 C311 H31B 109.9 . . ?
H31A C311 H31B 108.3 . . ?
N2 C312 C311 109.8(4) . . ?
N2 C312 H31C 109.7 . . ?
C311 C312 H31C 109.7 . . ?
N2 C312 H31D 109.7 . . ?
C311 C312 H31D 109.7 . . ?
H31C C312 H31D 108.2 . . ?
C310 N302 C311 114.2(4) . . ?
C310 N302 Co2 131.3(3) . . ?
C311 N302 Co2 114.0(3) . . ?
C310 O302 K3 147.2(3) . . ?
O302 C310 N302 126.0(4) . . ?
O302 C310 C306 118.0(3) . . ?
N302 C310 C306 116.0(4) . . ?
C109 C104 C105 119.4(3) . . ?
C109 C104 C103 120.7(3) . . ?
C105 C104 C103 119.9(3) . . ?
C106 C105 C104 120.4(4) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C107 C106 C105 120.1(3) . . ?
C107 C106 C110 120.4(3) . . ?
C105 C106 C110 119.5(4) . . ?
C106 C107 C108 118.9(3) . . ?
C106 C107 H107 120.5 . . ?
C108 C107 H107 120.5 . . ?
C104 C109 C108 120.1(3) . . ?
C104 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
O103 C108 C109 120.9(3) . . ?
O103 C108 C107 118.1(3) . . ?
C109 C108 C107 120.8(4) . . ?
C108 O103 C113 118.1(3) . . ?
C114 C113 O103 117.0(4) . . ?
C114 C113 C118 123.6(4) . . ?
O103 C113 C118 119.4(3) . . ?
C113 C114 C115 116.8(4) . . ?
C113 C114 H114 121.6 . . ?
C115 C114 H114 121.6 . . ?
O104 C115 C116 116.3(4) . . ?
O104 C115 C114 123.1(5) . . ?
C116 C115 C114 120.6(4) . . ?
C115 O104 C119 122.7(5) . . ?
C115 O104 C19A 113.9(6) . . ?
C119 O104 C19A 32.3(8) . . ?
O104 C119 C120 102.0(6) . . ?
O104 C119 H11E 111.4 . . ?
C120 C119 H11E 111.4 . . ?
O104 C119 H11F 111.4 . . ?
C120 C119 H11F 111.4 . . ?
H11E C119 H11F 109.2 . . ?
C119 C120 C121 111.7(8) . . ?
C119 C120 H12A 109.3 . . ?
C121 C120 H12A 109.3 . . ?
C119 C120 H12B 109.3 . . ?
C121 C120 H12B 109.3 . . ?
H12A C120 H12B 107.9 . . ?
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 . . ?
C20A C19A O104 118.6(10) . . ?
C20A C19A H19A 107.7 . . ?
O104 C19A H19A 107.7 . . ?
C20A C19A H19B 107.7 . . ?
O104 C19A H19B 107.7 . . ?
H19A C19A H19B 107.1 . . ?
C19A C20A C21A 119.6(10) . . ?
C19A C20A H20E 107.4 . . ?
C21A C20A H20E 107.4 . . ?
C19A C20A H20F 107.4 . . ?
C21A C20A H20F 107.4 . . ?
H20E C20A H20F 107.0 . . ?
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 . . ?
C117 C116 C115 120.9(4) . . ?
C117 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C113 C118 C117 118.1(4) . . ?
C113 C118 H118 121.0 . . ?
C117 C118 H118 121.0 . . ?
C116 C117 O105 124.3(4) . . ?
C116 C117 C118 119.8(4) . . ?
O105 C117 C118 115.9(4) . . ?
C117 O105 C122 117.5(4) . . ?
O105 C122 C123 109.0(4) . . ?
O105 C122 H12F 109.9 . . ?
C123 C122 H12F 109.9 . . ?
O105 C122 H12G 109.9 . . ?
C123 C122 H12G 109.9 . . ?
H12F C122 H12G 108.3 . . ?
C122 C123 C124 115.1(5) . . ?
C122 C123 H12H 108.5 . . ?
C124 C123 H12H 108.5 . . ?
C122 C123 H12I 108.5 . . ?
C124 C123 H12I 108.5 . . ?
H12H C123 H12I 107.5 . . ?
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 . . ?
C209 C204 C205 119.9(4) . . ?
C209 C204 C203 119.3(4) . . ?
C205 C204 C203 120.7(4) . . ?
C206 C205 C204 120.2(4) . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C207 120.3(4) . . ?
C205 C206 C210 118.9(4) . . ?
C207 C206 C210 120.7(4) . . ?
C208 C207 C206 118.6(4) . . ?
C208 C207 H207 120.7 . . ?
C206 C207 H207 120.7 . . ?
C204 C209 C208 119.4(4) . . ?
C204 C209 H209 120.3 . . ?
C208 C209 H209 120.3 . . ?
C207 C208 C209 121.2(4) . . ?
C207 C208 O203 118.8(4) . . ?
C209 C208 O203 119.8(4) . . ?
C213 O203 C208 117.6(3) . . ?
C214 C213 C218 121.9(5) . . ?
C214 C213 O203 116.2(4) . . ?
C218 C213 O203 121.9(4) . . ?
C213 C214 C215 116.7(4) . . ?
C213 C214 H214 121.7 . . ?
C215 C214 H214 121.7 . . ?
C216 C215 O204 116.0(5) . . ?
C216 C215 C214 122.1(5) . . ?
O204 C215 C214 121.9(4) . . ?
C215 O204 C19B 118.8(6) . . ?
C215 O204 C219 117.1(6) . . ?
C19B O204 C219 19.6(16) . . ?
O204 C219 C220 108.3(7) . . ?
O204 C219 H21H 110.0 . . ?
C220 C219 H21H 110.0 . . ?
O204 C219 H21I 110.0 . . ?
C220 C219 H21I 110.0 . . ?
H21H C219 H21I 108.4 . . ?
C221 C220 C219 107.6(10) . . ?
C221 C220 H22A 110.2 . . ?
C219 C220 H22A 110.2 . . ?
C221 C220 H22B 110.2 . . ?
C219 C220 H22B 110.2 . . ?
H22A C220 H22B 108.5 . . ?
C220 C221 H22C 109.5 . . ?
C220 C221 H22D 109.5 . . ?
H22C C221 H22D 109.5 . . ?
C220 C221 H22E 109.5 . . ?
H22C C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
O204 C19B C20B 108.0(8) . . ?
O204 C19B H19C 110.1 . . ?
C20B C19B H19C 110.1 . . ?
O204 C19B H19D 110.1 . . ?
C20B C19B H19D 110.1 . . ?
H19C C19B H19D 108.4 . . ?
C21B C20B C19B 109.7(10) . . ?
C21B C20B H20G 109.7 . . ?
C19B C20B H20G 109.7 . . ?
C21B C20B H20H 109.7 . . ?
C19B 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 . . ?
C215 C216 C217 120.9(6) . . ?
C215 C216 H216 119.6 . . ?
C217 C216 H216 119.6 . . ?
C213 C218 C217 119.4(4) . . ?
C213 C218 H218 120.3 . . ?
C217 C218 H218 120.3 . . ?
O205 C217 C216 117.7(6) . . ?
O205 C217 C218 123.3(6) . . ?
C216 C217 C218 119.0(5) . . ?
C22B O205 C222 84.9(10) . . ?
C22B O205 C217 126.9(10) . . ?
C222 O205 C217 128.5(7) . . ?
O205 C222 C223 111.1(7) . . ?
O205 C222 H22F 109.4 . . ?
C223 C222 H22F 109.4 . . ?
O205 C222 H22G 109.4 . . ?
C223 C222 H22G 109.4 . . ?
H22F C222 H22G 108.0 . . ?
C224 C223 C222 112.3(8) . . ?
C224 C223 H22H 109.1 . . ?
C222 C223 H22H 109.1 . . ?
C224 C223 H22I 109.1 . . ?
C222 C223 H22I 109.1 . . ?
H22H C223 H22I 107.9 . . ?
C223 C224 H22J 109.5 . . ?
C223 C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
C223 C224 H22L 109.5 . . ?
H22J C224 H22L 109.5 . . ?
H22K C224 H22L 109.5 . . ?
O205 C22B C23B 114.9(14) . . ?
O205 C22B H22M 108.5 . . ?
C23B C22B H22M 108.5 . . ?
O205 C22B H22N 108.5 . . ?
C23B C22B H22N 108.5 . . ?
H22M C22B H22N 107.5 . . ?
C24B C23B C22B 111.9(16) . . ?
C24B C23B H23A 109.2 . . ?
C22B C23B H23A 109.2 . . ?
C24B C23B H23B 109.2 . . ?
C22B C23B H23B 109.2 . . ?
H23A C23B H23B 107.9 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C305 C304 C309 119.4(3) . . ?
C305 C304 C303 120.0(3) . . ?
C309 C304 C303 120.6(3) . . ?
C306 C305 C304 120.7(3) . . ?
C306 C305 H305 119.6 . . ?
C304 C305 H305 119.6 . . ?
C305 C306 C307 119.8(4) . . ?
C305 C306 C310 118.9(3) . . ?
C307 C306 C310 121.3(3) . . ?
C308 C307 C306 118.6(4) . . ?
C308 C307 H307 120.7 . . ?
C306 C307 H307 120.7 . . ?
C304 C309 C308 119.4(4) . . ?
C304 C309 H309 120.3 . . ?
C308 C309 H309 120.3 . . ?
C307 C308 C309 121.7(3) . . ?
C307 C308 O303 118.6(4) . . ?
C309 C308 O303 119.6(4) . . ?
C313 O303 C308 114.7(3) . . ?
C314 C313 C318 123.8(4) . . ?
C314 C313 O303 117.7(4) . . ?
C318 C313 O303 118.5(4) . . ?
C313 C314 C315 116.2(4) . . ?
C313 C314 H314 121.9 . . ?
C315 C314 H314 121.9 . . ?
O304 C315 C316 117.1(5) . . ?
O304 C315 C314 122.7(5) . . ?
C316 C315 C314 120.3(4) . . ?
C315 O304 C19C 118.6(11) . . ?
C315 O304 C319 119.8(8) . . ?
C19C O304 C319 15.1(15) . . ?
O304 C319 C320 110.2(12) . . ?
O304 C319 H31E 109.6 . . ?
C320 C319 H31E 109.6 . . ?
O304 C319 H31F 109.6 . . ?
C320 C319 H31F 109.6 . . ?
H31E C319 H31F 108.1 . . ?
C321 C320 C319 112.3(12) . . ?
C321 C320 H32A 109.1 . . ?
C319 C320 H32A 109.1 . . ?
C321 C320 H32B 109.1 . . ?
C319 C320 H32B 109.1 . . ?
H32A C320 H32B 107.9 . . ?
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 . . ?
O304 C19C C20C 113.9(16) . . ?
O304 C19C H19E 108.8 . . ?
C20C C19C H19E 108.8 . . ?
O304 C19C H19F 108.8 . . ?
C20C C19C H19F 108.8 . . ?
H19E C19C H19F 107.7 . . ?
C19C C20C C21C 112.6(17) . . ?
C19C C20C H20I 109.1 . . ?
C21C C20C H20I 109.1 . . ?
C19C C20C H20J 109.1 . . ?
C21C C20C H20J 109.1 . . ?
H20I C20C H20J 107.8 . . ?
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 . . ?
C317 C316 C315 121.8(4) . . ?
C317 C316 H316 119.1 . . ?
C315 C316 H316 119.1 . . ?
C313 C318 C317 118.6(4) . . ?
C313 C318 H318 120.7 . . ?
C317 C318 H318 120.7 . . ?
C316 C317 O305 125.6(4) . . ?
C316 C317 C318 119.3(4) . . ?
O305 C317 C318 115.1(4) . . ?
C317 O305 C322 119.1(4) . . ?
O305 C322 C323 107.5(4) . . ?
O305 C322 H32F 110.2 . . ?
C323 C322 H32F 110.2 . . ?
O305 C322 H32G 110.2 . . ?
C323 C322 H32G 110.2 . . ?
H32F C322 H32G 108.5 . . ?
C322 C323 C324 113.9(5) . . ?
C322 C323 H32H 108.8 . . ?
C324 C323 H32H 108.8 . . ?
C322 C323 H32I 108.8 . . ?
C324 C323 H32I 108.8 . . ?
H32H C323 H32I 107.7 . . ?
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 . . ?
O102 K1 O14D 92.4(6) . . ?
O102 K1 O16 85.97(12) . . ?
O14D K1 O16 135.6(4) . . ?
O102 K1 O15D 85.9(6) . . ?
O14D K1 O15D 63.2(4) . . ?
O16 K1 O15D 72.5(4) . . ?
O102 K1 O13D 111.8(7) . . ?
O14D K1 O13D 61.6(4) . . ?
O16 K1 O13D 156.5(5) . . ?
O15D K1 O13D 122.2(5) . . ?
O102 K1 O14 89.51(10) . . ?
O14D K1 O14 14.5(4) . . ?
O16 K1 O14 121.22(10) . . ?
O15D K1 O14 48.7(4) . . ?
O13D K1 O14 75.8(4) . . ?
O102 K1 O12 108.21(14) . . ?
O14D K1 O12 103.9(4) . . ?
O16 K1 O12 118.71(10) . . ?
O15D K1 O12 161.9(5) . . ?
O13D K1 O12 42.5(4) . . ?
O14 K1 O12 118.27(10) . . ?
O102 K1 O16D 84.6(7) . . ?
O14D K1 O16D 124.2(5) . . ?
O16 K1 O16D 11.5(4) . . ?
O15D K1 O16D 61.1(4) . . ?
O13D K1 O16D 163.1(10) . . ?
O14 K1 O16D 109.8(4) . . ?
O12 K1 O16D 129.9(4) . . ?
O102 K1 O15 82.97(12) . . ?
O14D K1 O15 75.5(4) . . ?
O16 K1 O15 60.25(9) . . ?
O15D K1 O15 12.5(4) . . ?
O13D K1 O15 134.5(5) . . ?
O14 K1 O15 61.02(9) . . ?
O12 K1 O15 168.81(13) . . ?
O16D K1 O15 48.8(4) . . ?
O102 K1 O13 116.65(11) . . ?
O14D K1 O13 45.9(4) . . ?
O16 K1 O13 157.10(13) . . ?
O15D K1 O13 103.9(4) . . ?
O13D K1 O13 18.5(5) . . ?
O14 K1 O13 59.32(10) . . ?
O12 K1 O13 59.93(11) . . ?
O16D K1 O13 154.3(7) . . ?
O15 K1 O13 116.10(11) . . ?
O102 K1 O12D 99.1(6) . . ?
O14D K1 O12D 119.5(5) . . ?
O16 K1 O12D 104.4(4) . . ?
O15D K1 O12D 174.1(8) . . ?
O13D K1 O12D 59.0(4) . . ?
O14 K1 O12D 134.1(4) . . ?
O12 K1 O12D 17.1(4) . . ?
O16D K1 O12D 115.9(5) . . ?
O15 K1 O12D 164.5(4) . . ?
O13 K1 O12D 76.9(4) . . ?
O102 K1 O11 105.73(11) . . ?
O14D K1 O11 158.1(5) . . ?
O16 K1 O11 59.62(9) . . ?
O15D K1 O11 129.2(4) . . ?
O13D K1 O11 99.5(4) . . ?
O14 K1 O11 164.66(11) . . ?
O12 K1 O11 59.13(10) . . ?
O16D K1 O11 70.8(4) . . ?
O15 K1 O11 118.19(10) . . ?
O13 K1 O11 113.26(10) . . ?
O12D K1 O11 46.4(4) . . ?
C22 O11 C11 110.8(4) . . ?
C22 O11 K1 106.1(3) . . ?
C11 O11 K1 108.5(3) . . ?
O11 C11 C12 109.1(5) . . ?
O11 C11 H11G 109.9 . . ?
C12 C11 H11G 109.9 . . ?
O11 C11 H11H 109.9 . . ?
C12 C11 H11H 109.9 . . ?
H11G C11 H11H 108.3 . . ?
O12 C12 C11 108.3(4) . . ?
O12 C12 H12M 110.0 . . ?
C11 C12 H12M 110.0 . . ?
O12 C12 H12N 110.0 . . ?
C11 C12 H12N 110.0 . . ?
H12M C12 H12N 108.4 . . ?
C13 O12 C12 113.4(4) . . ?
C13 O12 K1 119.1(3) . . ?
C12 O12 K1 120.0(3) . . ?
O12 C13 C14 110.0(5) . . ?
O12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
O12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O13 C14 C13 111.9(6) . . ?
O13 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
O13 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 O13 C14 111.6(4) . . ?
C15 O13 K1 115.5(3) . . ?
C14 O13 K1 107.4(4) . . ?
O13 C15 C16 110.2(4) . . ?
O13 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
O13 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O14 C16 C15 108.6(4) . . ?
O14 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O14 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
C17 O14 C16 112.4(4) . . ?
C17 O14 K1 115.8(3) . . ?
C16 O14 K1 116.1(3) . . ?
O14 C17 C18 109.4(4) . . ?
O14 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O14 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O15 C18 C17 108.9(4) . . ?
O15 C18 K1 52.87(19) . . ?
C17 C18 K1 84.0(2) . . ?
O15 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
K1 C18 H18A 161.7 . . ?
O15 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
K1 C18 H18B 76.3 . . ?
H18A C18 H18B 108.3 . . ?
C19 O15 C18 112.2(4) . . ?
C19 O15 K1 106.5(3) . . ?
C18 O15 K1 103.6(3) . . ?
O15 C19 C20 109.2(4) . . ?
O15 C19 K1 50.9(2) . . ?
C20 C19 K1 81.6(3) . . ?
O15 C19 H19I 109.8 . . ?
C20 C19 H19I 109.8 . . ?
K1 C19 H19I 80.9 . . ?
O15 C19 H19J 109.8 . . ?
C20 C19 H19J 109.8 . . ?
K1 C19 H19J 160.6 . . ?
H19I C19 H19J 108.3 . . ?
O16 C20 C19 108.8(4) . . ?
O16 C20 H20M 109.9 . . ?
C19 C20 H20M 109.9 . . ?
O16 C20 H20N 109.9 . . ?
C19 C20 H20N 109.9 . . ?
H20M C20 H20N 108.3 . . ?
C20 O16 C21 114.4(4) . . ?
C20 O16 K1 121.1(3) . . ?
C21 O16 K1 122.6(3) . . ?
O16 C21 C22 108.3(4) . . ?
O16 C21 H21Q 110.0 . . ?
C22 C21 H21Q 110.0 . . ?
O16 C21 H21R 110.0 . . ?
C22 C21 H21R 110.0 . . ?
H21Q C21 H21R 108.4 . . ?
O11 C22 C21 109.9(4) . . ?
O11 C22 H22Q 109.7 . . ?
C21 C22 H22Q 109.7 . . ?
O11 C22 H22R 109.7 . . ?
C21 C22 H22R 109.7 . . ?
H22Q C22 H22R 108.2 . . ?
C22D O11D C11D 111.4(18) . . ?
C22D O11D K1 113.6(15) . . ?
C11D O11D K1 107.0(15) . . ?
O11D C11D C12D 110(2) . . ?
O11D C11D H11I 109.8 . . ?
C12D C11D H11I 109.8 . . ?
O11D C11D H11J 109.8 . . ?
C12D C11D H11J 109.8 . . ?
H11I C11D H11J 108.2 . . ?
O12D C12D C11D 107.6(19) . . ?
O12D C12D H12O 110.2 . . ?
C11D C12D H12O 110.2 . . ?
O12D C12D H12P 110.2 . . ?
C11D C12D H12P 110.2 . . ?
H12O C12D H12P 108.5 . . ?
C13D O12D C12D 114.0(19) . . ?
C13D O12D K1 113.8(12) . . ?
C12D O12D K1 118.8(14) . . ?
O12D C13D C14D 112.4(19) . . ?
O12D C13D H13C 109.1 . . ?
C14D C13D H13C 109.1 . . ?
O12D C13D H13D 109.1 . . ?
C14D C13D H13D 109.1 . . ?
H13C C13D H13D 107.8 . . ?
O13D C14D C13D 105.2(18) . . ?
O13D C14D H14C 110.7 . . ?
C13D C14D H14C 110.7 . . ?
O13D C14D H14D 110.7 . . ?
C13D C14D H14D 110.7 . . ?
H14C C14D H14D 108.8 . . ?
C14D O13D C15D 132(2) . . ?
C14D O13D K1 106.7(18) . . ?
C15D O13D K1 115.7(12) . . ?
O13D C15D C16D 114.6(17) . . ?
O13D C15D H15C 108.6 . . ?
C16D C15D H15C 108.6 . . ?
O13D C15D H15D 108.6 . . ?
C16D C15D H15D 108.6 . . ?
H15C C15D H15D 107.6 . . ?
O14D C16D C15D 111.6(19) . . ?
O14D C16D K1 41.9(8) . . ?
C15D C16D K1 80.2(10) . . ?
O14D C16D H16C 109.3 . . ?
C15D C16D H16C 109.3 . . ?
K1 C16D H16C 95.8 . . ?
O14D C16D H16D 109.3 . . ?
C15D C16D H16D 109.3 . . ?
K1 C16D H16D 148.9 . . ?
H16C C16D H16D 108.0 . . ?
C17D O14D C16D 113.1(15) . . ?
C17D O14D K1 115.4(10) . . ?
C16D O14D K1 117.3(12) . . ?
O14D C17D C18D 110.6(15) . . ?
O14D C17D K1 43.5(7) . . ?
C18D C17D K1 74.9(8) . . ?
O14D C17D H17C 109.5 . . ?
C18D C17D H17C 109.5 . . ?
K1 C17D H17C 147.5 . . ?
O14D C17D H17D 109.5 . . ?
C18D C17D H17D 109.5 . . ?
K1 C17D H17D 100.0 . . ?
H17C C17D H17D 108.1 . . ?
O15D C18D C17D 107.8(15) . . ?
O15D C18D K1 48.8(9) . . ?
C17D C18D K1 80.3(8) . . ?
O15D C18D H18C 110.1 . . ?
C17D C18D H18C 110.1 . . ?
K1 C18D H18C 158.9 . . ?
O15D C18D H18D 110.1 . . ?
C17D C18D H18D 110.1 . . ?
K1 C18D H18D 83.6 . . ?
H18C C18D H18D 108.5 . . ?
C19D O15D C18D 112.1(16) . . ?
C19D O15D K1 110.8(13) . . ?
C18D O15D K1 108.0(12) . . ?
O15D C19D C20D 110.5(18) . . ?
O15D C19D K1 46.8(9) . . ?
C20D C19D K1 84.7(10) . . ?
O15D C19D H19K 109.5 . . ?
C20D C19D H19K 109.5 . . ?
K1 C19D H19K 83.4 . . ?
O15D C19D H19L 109.5 . . ?
C20D C19D H19L 109.5 . . ?
K1 C19D H19L 156.3 . . ?
H19K C19D H19L 108.1 . . ?
O16D C20D C19D 108.7(16) . . ?
O16D C20D H20O 109.9 . . ?
C19D C20D H20O 109.9 . . ?
O16D C20D H20P 109.9 . . ?
C19D C20D H20P 109.9 . . ?
H20O C20D H20P 108.3 . . ?
C20D O16D C21D 114.4(17) . . ?
C20D O16D K1 116.3(11) . . ?
C21D O16D K1 120.0(14) . . ?
O16D C21D C22D 109(2) . . ?
O16D C21D H21P 109.9 . . ?
C22D C21D H21P 109.9 . . ?
O16D C21D H21S 109.9 . . ?
C22D C21D H21S 109.9 . . ?
H21P C21D H21S 108.3 . . ?
O11D C22D C21D 110.9(19) . . ?
O11D C22D H22O 109.5 . . ?
C21D C22D H22O 109.5 . . ?
O11D C22D H22P 109.5 . . ?
C21D C22D H22P 109.5 . . ?
H22O C22D H22P 108.0 . . ?
O202 K2 O34D 99.4(6) . . ?
O202 K2 O33D 114.6(8) . . ?
O34D K2 O33D 64.6(4) . . ?
O202 K2 O32 114.3(2) . . ?
O34D K2 O32 128.0(5) . . ?
O33D K2 O32 65.7(4) . . ?
O202 K2 O35D 94.2(4) . . ?
O34D K2 O35D 62.7(4) . . ?
O33D K2 O35D 122.9(6) . . ?
O32 K2 O35D 144.1(5) . . ?
O202 K2 O36 86.09(15) . . ?
O34D K2 O36 103.0(4) . . ?
O33D K2 O36 156.6(8) . . ?
O32 K2 O36 117.2(2) . . ?
O35D K2 O36 40.3(3) . . ?
O202 K2 O33 119.4(2) . . ?
O34D K2 O33 69.2(4) . . ?
O33D K2 O33 6.6(7) . . ?
O32 K2 O33 60.06(19) . . ?
O35D K2 O33 124.9(4) . . ?
O36 K2 O33 153.8(3) . . ?
O202 K2 O32D 107.7(6) . . ?
O34D K2 O32D 124.4(5) . . ?
O33D K2 O32D 60.2(4) . . ?
O32 K2 O32D 10.3(6) . . ?
O35D K2 O32D 154.1(7) . . ?
O36 K2 O32D 125.9(4) . . ?
O33 K2 O32D 55.3(5) . . ?
O202 K2 O34 102.78(15) . . ?
O34D K2 O34 11.0(3) . . ?
O33D K2 O34 53.6(4) . . ?
O32 K2 O34 117.7(2) . . ?
O35D K2 O34 73.2(3) . . ?
O36 K2 O34 113.50(17) . . ?
O33 K2 O34 58.34(16) . . ?
O32D K2 O34 113.6(4) . . ?
O202 K2 O31 106.60(15) . . ?
O34D K2 O31 146.2(5) . . ?
O33D K2 O31 120.1(5) . . ?
O32 K2 O31 58.45(19) . . ?
O35D K2 O31 93.8(4) . . ?
O36 K2 O31 58.79(18) . . ?
O33 K2 O31 113.57(19) . . ?
O32D K2 O31 67.2(4) . . ?
O34 K2 O31 148.67(17) . . ?
O202 K2 O36D 87.4(5) . . ?
O34D K2 O36D 119.5(5) . . ?
O33D K2 O36D 157.3(9) . . ?
O32 K2 O36D 101.3(4) . . ?
O35D K2 O36D 56.8(4) . . ?
O36 K2 O36D 16.9(3) . . ?
O33 K2 O36D 151.3(5) . . ?
O32D K2 O36D 109.5(5) . . ?
O34 K2 O36D 129.7(4) . . ?
O31 K2 O36D 42.9(4) . . ?
O202 K2 O35 95.06(14) . . ?
O34D K2 O35 46.2(4) . . ?
O33D K2 O35 108.1(5) . . ?
O32 K2 O35 150.1(2) . . ?
O35D K2 O35 16.6(3) . . ?
O36 K2 O35 56.81(17) . . ?
O33 K2 O35 111.12(19) . . ?
O32D K2 O35 157.1(6) . . ?
O34 K2 O35 56.79(15) . . ?
O31 K2 O35 109.35(17) . . ?
O36D K2 O35 73.4(4) . . ?
C42 O31 C31 114.5(7) . . ?
C42 O31 K2 107.3(6) . . ?
C31 O31 K2 107.2(5) . . ?
C32 C31 O31 111.0(8) . . ?
C32 C31 H31I 109.4 . . ?
O31 C31 H31I 109.4 . . ?
C32 C31 H31J 109.4 . . ?
O31 C31 H31J 109.4 . . ?
H31I C31 H31J 108.0 . . ?
O32 C32 C31 110.1(8) . . ?
O32 C32 H32M 109.6 . . ?
C31 C32 H32M 109.6 . . ?
O32 C32 H32N 109.6 . . ?
C31 C32 H32N 109.6 . . ?
H32M C32 H32N 108.1 . . ?
C32 O32 C33 111.0(7) . . ?
C32 O32 K2 124.4(6) . . ?
C33 O32 K2 121.6(5) . . ?
O32 C33 C34 106.2(7) . . ?
O32 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O32 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O33 C34 C33 112.7(9) . . ?
O33 C34 K2 52.3(5) . . ?
C33 C34 K2 85.3(5) . . ?
O33 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
K2 C34 H34A 160.7 . . ?
O33 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
K2 C34 H34B 78.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 O33 C34 116.8(7) . . ?
C35 O33 K2 109.4(5) . . ?
C34 O33 K2 104.7(6) . . ?
O33 C35 C36 112.1(8) . . ?
O33 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O33 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O34 C36 C35 108.7(6) . . ?
O34 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O34 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
C37 O34 C36 115.6(6) . . ?
C37 O34 K2 117.8(5) . . ?
C36 O34 K2 117.4(4) . . ?
O34 C37 C38 110.3(6) . . ?
O34 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O34 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O35 C38 C37 108.3(6) . . ?
O35 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O35 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C38 O35 C39 114.5(6) . . ?
C38 O35 K2 112.2(4) . . ?
C39 O35 K2 105.7(5) . . ?
O35 C39 C40 111.0(7) . . ?
O35 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
O35 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O36 C40 C39 108.8(7) . . ?
O36 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O36 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C41 O36 C40 113.4(7) . . ?
C41 O36 K2 119.5(5) . . ?
C40 O36 K2 122.2(5) . . ?
O36 C41 C42 109.2(9) . . ?
O36 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O36 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O31 C42 C41 110.3(8) . . ?
O31 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
O31 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C31D O31D C42D 115(2) . . ?
C31D O31D K2 100.4(17) . . ?
C42D O31D K2 122.0(11) . . ?
O31D C31D C32D 108.2(19) . . ?
O31D C31D H31G 110.1 . . ?
C32D C31D H31G 110.1 . . ?
O31D C31D H31H 110.1 . . ?
C32D C31D H31H 110.1 . . ?
H31G C31D H31H 108.4 . . ?
O32D C32D C31D 110.9(19) . . ?
O32D C32D H32O 109.5 . . ?
C31D C32D H32O 109.5 . . ?
O32D C32D H32P 109.5 . . ?
C31D C32D H32P 109.5 . . ?
H32O C32D H32P 108.0 . . ?
C33D O32D C32D 110.5(18) . . ?
C33D O32D K2 112.9(14) . . ?
C32D O32D K2 121.2(12) . . ?
O32D C33D C34D 112.2(19) . . ?
O32D C33D H33C 109.2 . . ?
C34D C33D H33C 109.2 . . ?
O32D C33D H33D 109.2 . . ?
C34D C33D H33D 109.2 . . ?
H33C C33D H33D 107.9 . . ?
O33D C34D C33D 106.5(18) . . ?
O33D C34D H34C 110.4 . . ?
C33D C34D H34C 110.4 . . ?
O33D C34D H34D 110.4 . . ?
C33D C34D H34D 110.4 . . ?
H34C C34D H34D 108.6 . . ?
C35D O33D C34D 116.3(17) . . ?
C35D O33D K2 106.3(12) . . ?
C34D O33D K2 116.8(16) . . ?
O33D C35D C36D 109.0(16) . . ?
O33D C35D K2 50.2(9) . . ?
C36D C35D K2 80.3(7) . . ?
O33D C35D H35C 109.9 . . ?
C36D C35D H35C 109.9 . . ?
K2 C35D H35C 82.8 . . ?
O33D C35D H35D 109.9 . . ?
C36D C35D H35D 109.9 . . ?
K2 C35D H35D 160.1 . . ?
H35C C35D H35D 108.3 . . ?
O34D C36D C35D 109.9(14) . . ?
O34D C36D K2 41.9(7) . . ?
C35D C36D K2 74.4(8) . . ?
O34D C36D H36C 109.7 . . ?
C35D C36D H36C 109.7 . . ?
K2 C36D H36C 102.5 . . ?
O34D C36D H36D 109.7 . . ?
C35D C36D H36D 109.7 . . ?
K2 C36D H36D 144.9 . . ?
H36C C36D H36D 108.2 . . ?
C37D O34D C36D 113.4(14) . . ?
C37D O34D K2 120.1(10) . . ?
C36D O34D K2 116.3(9) . . ?
O34D C37D C38D 112.3(16) . . ?
O34D C37D K2 39.5(7) . . ?
C38D C37D K2 79.9(10) . . ?
O34D C37D H37C 109.1 . . ?
C38D C37D H37C 109.1 . . ?
K2 C37D H37C 144.2 . . ?
O34D C37D H37D 109.1 . . ?
C38D C37D H37D 109.1 . . ?
K2 C37D H37D 101.0 . . ?
H37C C37D H37D 107.9 . . ?
O35D C38D C37D 112.2(15) . . ?
O35D C38D H38C 109.2 . . ?
C37D C38D H38C 109.2 . . ?
O35D C38D H38D 109.2 . . ?
C37D C38D H38D 109.2 . . ?
H38C C38D H38D 107.9 . . ?
C38D O35D C39D 111.8(14) . . ?
C38D O35D K2 112.0(13) . . ?
C39D O35D K2 109.4(11) . . ?
O35D C39D C40D 106.0(17) . . ?
O35D C39D K2 47.8(8) . . ?
C40D C39D K2 89.5(10) . . ?
O35D C39D H39C 110.5 . . ?
C40D C39D H39C 110.5 . . ?
K2 C39D H39C 75.6 . . ?
O35D C39D H39D 110.5 . . ?
C40D C39D H39D 110.5 . . ?
K2 C39D H39D 155.3 . . ?
H39C C39D H39D 108.7 . . ?
O36D C40D C39D 109.0(15) . . ?
O36D C40D H40C 109.9 . . ?
C39D C40D H40C 109.9 . . ?
O36D C40D H40D 109.9 . . ?
C39D C40D H40D 109.9 . . ?
H40C C40D H40D 108.3 . . ?
C40D O36D C41D 111.7(15) . . ?
C40D O36D K2 116.0(10) . . ?
C41D O36D K2 125.2(14) . . ?
O36D C41D C42D 113.1(17) . . ?
O36D C41D H41C 109.0 . . ?
C42D C41D H41C 109.0 . . ?
O36D C41D H41D 109.0 . . ?
C42D C41D H41D 109.0 . . ?
H41C C41D H41D 107.8 . . ?
O31D C42D C41D 118.6(18) . . ?
O31D C42D H42C 107.7 . . ?
C41D C42D H42C 107.7 . . ?
O31D C42D H42D 107.7 . . ?
C41D C42D H42D 107.7 . . ?
H42C C42D H42D 107.1 . . ?
O51D K3 O302 97.7(7) . . ?
O51D K3 O52D 66.1(5) . . ?
O302 K3 O52D 80.5(11) . . ?
O51D K3 O53 125.3(6) . . ?
O302 K3 O53 86.20(12) . . ?
O52D K3 O53 60.8(6) . . ?
O51D K3 O55 106.5(5) . . ?
O302 K3 O55 123.59(11) . . ?
O52D K3 O55 155.9(11) . . ?
O53 K3 O55 116.16(12) . . ?
O51D K3 O56D 62.7(4) . . ?
O302 K3 O56D 134.3(6) . . ?
O52D K3 O56D 120.0(9) . . ?
O53 K3 O56D 139.3(6) . . ?
O55 K3 O56D 44.5(5) . . ?
O51D K3 O53D 126.8(8) . . ?
O302 K3 O53D 79.1(8) . . ?
O52D K3 O53D 60.9(5) . . ?
O53 K3 O53D 7.2(9) . . ?
O55 K3 O53D 119.3(5) . . ?
O56D K3 O53D 146.3(10) . . ?
O51D K3 O51 8.1(5) . . ?
O302 K3 O51 92.93(13) . . ?
O52D K3 O51 58.7(6) . . ?
O53 K3 O51 118.69(12) . . ?
O55 K3 O51 114.62(11) . . ?
O56D K3 O51 70.6(5) . . ?
O53D K3 O51 119.6(5) . . ?
O51D K3 O52 66.6(6) . . ?
O302 K3 O52 82.08(15) . . ?
O52D K3 O52 1.8(12) . . ?
O53 K3 O52 59.99(10) . . ?
O55 K3 O52 154.32(15) . . ?
O56D K3 O52 119.4(5) . . ?
O53D K3 O52 60.3(5) . . ?
O51 K3 O52 59.23(11) . . ?
O51D K3 O54 154.1(7) . . ?
O302 K3 O54 108.20(12) . . ?
O52D K3 O54 117.7(7) . . ?
O53 K3 O54 58.54(11) . . ?
O55 K3 O54 58.70(11) . . ?
O56D K3 O54 97.5(5) . . ?
O53D K3 O54 60.8(5) . . ?
O51 K3 O54 157.98(14) . . ?
O52 K3 O54 116.43(13) . . ?
O51D K3 O56 48.6(5) . . ?
O302 K3 O56 128.43(11) . . ?
O52D K3 O56 108.4(7) . . ?
O53 K3 O56 143.40(12) . . ?
O55 K3 O56 58.34(10) . . ?
O56D K3 O56 14.1(5) . . ?
O53D K3 O56 150.4(9) . . ?
O51 K3 O56 56.57(10) . . ?
O52 K3 O56 108.05(11) . . ?
O54 K3 O56 110.99(11) . . ?
O51D K3 O55D 118.8(5) . . ?
O302 K3 O55D 120.8(5) . . ?
O52D K3 O55D 154.9(12) . . ?
O53 K3 O55D 104.4(5) . . ?
O55 K3 O55D 12.6(4) . . ?
O56D K3 O55D 56.4(4) . . ?
O53D K3 O55D 107.1(6) . . ?
O51 K3 O55D 126.9(4) . . ?
O52 K3 O55D 153.1(5) . . ?
O54 K3 O55D 46.3(4) . . ?
O56 K3 O55D 70.4(4) . . ?
C51 O51 C62 112.1(4) . . ?
C51 O51 K3 116.4(3) . . ?
C62 O51 K3 120.9(3) . . ?
O51 C51 C52 108.0(5) . . ?
O51 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O51 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
O52 C52 C51 107.1(5) . . ?
O52 C52 K3 54.4(3) . . ?
C51 C52 K3 87.7(3) . . ?
O52 C52 H52A 110.3 . . ?
C51 C52 H52A 110.3 . . ?
K3 C52 H52A 160.2 . . ?
O52 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
K3 C52 H52B 70.8 . . ?
H52A C52 H52B 108.5 . . ?
C52 O52 C53 110.4(4) . . ?
C52 O52 K3 101.8(4) . . ?
C53 O52 K3 104.4(3) . . ?
O52 C53 C54 109.4(5) . . ?
O52 C53 K3 52.3(2) . . ?
C54 C53 K3 82.9(3) . . ?
O52 C53 H53A 109.8 . . ?
C54 C53 H53A 109.8 . . ?
K3 C53 H53A 78.2 . . ?
O52 C53 H53B 109.8 . . ?
C54 C53 H53B 109.8 . . ?
K3 C53 H53B 161.7 . . ?
H53A C53 H53B 108.2 . . ?
O53 C54 C53 108.9(4) . . ?
O53 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
O53 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C54 O53 C55 114.4(4) . . ?
C54 O53 K3 121.3(3) . . ?
C55 O53 K3 124.0(3) . . ?
O53 C55 C56 107.9(4) . . ?
O53 C55 H55A 110.1 . . ?
C56 C55 H55A 110.1 . . ?
O53 C55 H55B 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
O54 C56 C55 108.5(4) . . ?
O54 C56 H56A 110.0 . . ?
C55 C56 H56A 110.0 . . ?
O54 C56 H56B 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C57 O54 C56 113.1(4) . . ?
C57 O54 K3 105.1(3) . . ?
C56 O54 K3 105.2(3) . . ?
O54 C57 C58 108.6(4) . . ?
O54 C57 H57A 110.0 . . ?
C58 C57 H57A 110.0 . . ?
O54 C57 H57B 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
O55 C58 C57 108.7(4) . . ?
O55 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
O55 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C59 O55 C58 112.2(4) . . ?
C59 O55 K3 121.1(3) . . ?
C58 O55 K3 119.7(3) . . ?
O55 C59 C60 110.9(5) . . ?
O55 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
O55 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
O56 C60 C59 108.9(4) . . ?
O56 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
O56 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C61 O56 C60 111.0(4) . . ?
C61 O56 K3 112.7(3) . . ?
C60 O56 K3 110.1(3) . . ?
O56 C61 C62 109.3(4) . . ?
O56 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
O56 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O51 C62 C61 108.2(4) . . ?
O51 C62 H62A 110.1 . . ?
C61 C62 H62A 110.1 . . ?
O51 C62 H62B 110.1 . . ?
C61 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C62D O51D C51D 110.6(12) . . ?
C62D O51D K3 119.8(9) . . ?
C51D O51D K3 115.0(8) . . ?
O51D C51D C52D 109.7(12) . . ?
O51D C51D K3 42.7(6) . . ?
C52D C51D K3 74.1(7) . . ?
O51D C51D H51C 109.7 . . ?
C52D C51D H51C 109.7 . . ?
K3 C51D H51C 146.1 . . ?
O51D C51D H51D 109.7 . . ?
C52D C51D H51D 109.7 . . ?
K3 C51D H51D 101.4 . . ?
H51C C51D H51D 108.2 . . ?
O52D C52D C51D 108.0(12) . . ?
O52D C52D K3 49.4(9) . . ?
C51D C52D K3 80.4(7) . . ?
O52D C52D H52C 110.1 . . ?
C51D C52D H52C 110.1 . . ?
K3 C52D H52C 159.5 . . ?
O52D C52D H52D 110.1 . . ?
C51D C52D H52D 110.1 . . ?
K3 C52D H52D 83.0 . . ?
H52C C52D H52D 108.4 . . ?
C53D O52D C52D 112.4(14) . . ?
C53D O52D K3 113.8(14) . . ?
C52D O52D K3 106.1(12) . . ?
O52D C53D C54D 110.1(17) . . ?
O52D C53D K3 44.1(10) . . ?
C54D C53D K3 86.3(10) . . ?
O52D C53D H53C 109.6 . . ?
C54D C53D H53C 109.6 . . ?
K3 C53D H53C 84.5 . . ?
O52D C53D H53D 109.6 . . ?
C54D C53D H53D 109.6 . . ?
K3 C53D H53D 153.7 . . ?
H53C C53D H53D 108.2 . . ?
O53D C54D C53D 111.9(14) . . ?
O53D C54D H54C 109.2 . . ?
C53D C54D H54C 109.2 . . ?
O53D C54D H54D 109.2 . . ?
C53D C54D H54D 109.2 . . ?
H54C C54D H54D 107.9 . . ?
C55D O53D C54D 113.7(14) . . ?
C55D O53D K3 128.3(13) . . ?
C54D O53D K3 113.4(10) . . ?
O53D C55D C56D 109.2(16) . . ?
O53D C55D H55C 109.8 . . ?
C56D C55D H55C 109.8 . . ?
O53D C55D H55D 109.8 . . ?
C56D C55D H55D 109.8 . . ?
H55C C55D H55D 108.3 . . ?
O54D C56D C55D 108.8(16) . . ?
O54D C56D H56C 109.9 . . ?
C55D C56D H56C 109.9 . . ?
O54D C56D H56D 109.9 . . ?
C55D C56D H56D 109.9 . . ?
H56C C56D H56D 108.3 . . ?
C57D O54D C56D 112.3(15) . . ?
C57D O54D K3 105.0(17) . . ?
C56D O54D K3 110.6(14) . . ?
O54D C57D C58D 109.3(15) . . ?
O54D C57D H57C 109.8 . . ?
C58D C57D H57C 109.8 . . ?
O54D C57D H57D 109.8 . . ?
C58D C57D H57D 109.8 . . ?
H57C C57D H57D 108.3 . . ?
O55D C58D C57D 109.7(15) . . ?
O55D C58D H58C 109.7 . . ?
C57D C58D H58C 109.7 . . ?
O55D C58D H58D 109.7 . . ?
C57D C58D H58D 109.7 . . ?
H58C C58D H58D 108.2 . . ?
C59D O55D C58D 115.4(15) . . ?
C59D O55D K3 110.4(11) . . ?
C58D O55D K3 119.8(10) . . ?
O55D C59D C60D 109.8(16) . . ?
O55D C59D H59C 109.7 . . ?
C60D C59D H59C 109.7 . . ?
O55D C59D H59D 109.7 . . ?
C60D C59D H59D 109.7 . . ?
H59C C59D H59D 108.2 . . ?
O56D C60D C59D 110.3(15) . . ?
O56D C60D H60C 109.6 . . ?
C59D C60D H60C 109.6 . . ?
O56D C60D H60D 109.6 . . ?
C59D C60D H60D 109.6 . . ?
H60C C60D H60D 108.1 . . ?
C60D O56D C61D 114.0(12) . . ?
C60D O56D K3 122.5(15) . . ?
C61D O56D K3 107.4(10) . . ?
O56D C61D C62D 108.0(12) . . ?
O56D C61D K3 49.9(8) . . ?
C62D C61D K3 76.4(6) . . ?
O56D C61D H61C 110.1 . . ?
C62D C61D H61C 110.1 . . ?
K3 C61D H61C 86.6 . . ?
O56D C61D H61D 110.1 . . ?
C62D C61D H61D 110.1 . . ?
K3 C61D H61D 159.2 . . ?
H61C C61D H61D 108.4 . . ?
O51D C62D C61D 110.2(12) . . ?
O51D C62D K3 39.5(6) . . ?
C61D C62D K3 79.1(7) . . ?
O51D C62D H62C 109.6 . . ?
C61D C62D H62C 109.6 . . ?
K3 C62D H62C 99.2 . . ?
O51D C62D H62D 109.6 . . ?
C61D C62D H62D 109.6 . . ?
K3 C62D H62D 145.6 . . ?
H62C C62D H62D 108.1 . . ?
C1S O1S C4S 109.3(6) . . ?
C1S O1S K1 106.9(5) . . ?
C4S O1S K1 107.1(7) . . ?
O1S C1S C2S 104.8(6) . . ?
O1S C1S H1S1 110.8 . . ?
C2S C1S H1S1 110.8 . . ?
O1S C1S H1S2 110.8 . . ?
C2S C1S H1S2 110.8 . . ?
H1S1 C1S H1S2 108.9 . . ?
C3S C2S C1S 104.1(7) . . ?
C3S C2S H2S1 110.9 . . ?
C1S C2S H2S1 110.9 . . ?
C3S C2S H2S2 110.9 . . ?
C1S C2S H2S2 110.9 . . ?
H2S1 C2S H2S2 109.0 . . ?
C2S C3S C4S 101.1(7) . . ?
C2S C3S H3S1 111.6 . . ?
C4S C3S H3S1 111.6 . . ?
C2S C3S H3S2 111.6 . . ?
C4S C3S H3S2 111.6 . . ?
H3S1 C3S H3S2 109.4 . . ?
O1S C4S C3S 105.1(7) . . ?
O1S C4S H4S1 110.7 . . ?
C3S C4S H4S1 110.7 . . ?
O1S C4S H4S2 110.7 . . ?
C3S C4S H4S2 110.7 . . ?
H4S1 C4S H4S2 108.8 . . ?
C4SA O1SA C1SA 107.2(10) . . ?
C4SA O1SA K1 109(3) . . ?
C1SA O1SA K1 124(3) . . ?
O1SA C1SA C2SA 104.6(10) . . ?
O1SA C1SA H1S3 110.8 . . ?
C2SA C1SA H1S3 110.8 . . ?
O1SA C1SA H1S4 110.8 . . ?
C2SA C1SA H1S4 110.8 . . ?
H1S3 C1SA H1S4 108.9 . . ?
C3SA C2SA C1SA 103.0(10) . . ?
C3SA C2SA H2S3 111.2 . . ?
C1SA C2SA H2S3 111.2 . . ?
C3SA C2SA H2S4 111.2 . . ?
C1SA C2SA H2S4 111.2 . . ?
H2S3 C2SA H2S4 109.1 . . ?
C2SA C3SA C4SA 104.1(10) . . ?
C2SA C3SA H3S3 110.9 . . ?
C4SA C3SA H3S3 110.9 . . ?
C2SA C3SA H3S4 110.9 . . ?
C4SA C3SA H3S4 110.9 . . ?
H3S3 C3SA H3S4 108.9 . . ?
O1SA C4SA C3SA 107.7(8) . . ?
O1SA C4SA H4S3 110.2 . . ?
C3SA C4SA H4S3 110.2 . . ?
O1SA C4SA H4S4 110.2 . . ?
C3SA C4SA H4S4 110.2 . . ?
H4S3 C4SA H4S4 108.5 . . ?
C1T O1T C4T 105.9(6) . . ?
O1T C1T C2T 108.0(6) . . ?
O1T C1T H1T1 110.1 . . ?
C2T C1T H1T1 110.1 . . ?
O1T C1T H1T2 110.1 . . ?
C2T C1T H1T2 110.1 . . ?
H1T1 C1T H1T2 108.4 . . ?
C3T C2T C1T 105.2(6) . . ?
C3T C2T H2T1 110.7 . . ?
C1T C2T H2T1 110.7 . . ?
C3T C2T H2T2 110.7 . . ?
C1T C2T H2T2 110.7 . . ?
H2T1 C2T H2T2 108.8 . . ?
C2T C3T C4T 103.7(6) . . ?
C2T C3T H3T1 111.0 . . ?
C4T C3T H3T1 111.0 . . ?
C2T C3T H3T2 111.0 . . ?
C4T C3T H3T2 111.0 . . ?
H3T1 C3T H3T2 109.0 . . ?
O1T C4T C3T 105.3(6) . . ?
O1T C4T H4T1 110.7 . . ?
C3T C4T H4T1 110.7 . . ?
O1T C4T H4T2 110.7 . . ?
C3T C4T H4T2 110.7 . . ?
H4T1 C4T H4T2 108.8 . . ?
C4TA O1TA C1TA 105.5(11) . . ?
O1TA C1TA C2TA 104.4(9) . . ?
O1TA C1TA H1T3 110.9 . . ?
C2TA C1TA H1T3 110.9 . . ?
O1TA C1TA H1T4 110.9 . . ?
C2TA C1TA H1T4 110.9 . . ?
H1T3 C1TA H1T4 108.9 . . ?
C3TA C2TA C1TA 104.8(9) . . ?
C3TA C2TA H2T3 110.8 . . ?
C1TA C2TA H2T3 110.8 . . ?
C3TA C2TA H2T4 110.8 . . ?
C1TA C2TA H2T4 110.8 . . ?
H2T3 C2TA H2T4 108.9 . . ?
C2TA C3TA C4TA 106.3(8) . . ?
C2TA C3TA H3T3 110.5 . . ?
C4TA C3TA H3T3 110.5 . . ?
C2TA C3TA H3T4 110.5 . . ?
C4TA C3TA H3T4 110.5 . . ?
H3T3 C3TA H3T4 108.7 . . ?
O1TA C4TA C3TA 106.6(9) . . ?
O1TA C4TA H4T3 110.4 . . ?
C3TA C4TA H4T3 110.4 . . ?
O1TA C4TA H4T4 110.4 . . ?
C3TA C4TA H4T4 110.4 . . ?
H4T3 C4TA H4T4 108.6 . . ?
C1U O1U C4U 108.8(6) . . ?
O1U C1U C2U 106.4(6) . . ?
O1U C1U H1U1 110.5 . . ?
C2U C1U H1U1 110.5 . . ?
O1U C1U H1U2 110.5 . . ?
C2U C1U H1U2 110.5 . . ?
H1U1 C1U H1U2 108.6 . . ?
C3U C2U C1U 105.0(7) . . ?
C3U C2U H2U1 110.7 . . ?
C1U C2U H2U1 110.7 . . ?
C3U C2U H2U2 110.7 . . ?
C1U C2U H2U2 110.7 . . ?
H2U1 C2U H2U2 108.8 . . ?
C2U C3U C4U 105.0(6) . . ?
C2U C3U H3U1 110.7 . . ?
C4U C3U H3U1 110.7 . . ?
C2U C3U H3U2 110.7 . . ?
C4U C3U H3U2 110.7 . . ?
H3U1 C3U H3U2 108.8 . . ?
O1U C4U C3U 102.4(6) . . ?
O1U C4U H4U1 111.3 . . ?
C3U C4U H4U1 111.3 . . ?
O1U C4U H4U2 111.3 . . ?
C3U C4U H4U2 111.3 . . ?
H4U1 C4U H4U2 109.2 . . ?
C4UA O1UA C1UA 106.2(8) . . ?
O1UA C1UA C2UA 107.9(8) . . ?
O1UA C1UA H1U3 110.1 . . ?
C2UA C1UA H1U3 110.1 . . ?
O1UA C1UA H1U4 110.1 . . ?
C2UA C1UA H1U4 110.1 . . ?
H1U3 C1UA H1U4 108.4 . . ?
C3UA C2UA C1UA 105.5(7) . . ?
C3UA C2UA H2U3 110.6 . . ?
C1UA C2UA H2U3 110.6 . . ?
C3UA C2UA H2U4 110.6 . . ?
C1UA C2UA H2U4 110.6 . . ?
H2U3 C2UA H2U4 108.8 . . ?
C2UA C3UA C4UA 107.1(7) . . ?
C2UA C3UA H3U3 110.3 . . ?
C4UA C3UA H3U3 110.3 . . ?
C2UA C3UA H3U4 110.3 . . ?
C4UA C3UA H3U4 110.3 . . ?
H3U3 C3UA H3U4 108.5 . . ?
O1UA C4UA C3UA 107.5(8) . . ?
O1UA C4UA H4U3 110.2 . . ?
C3UA C4UA H4U3 110.2 . . ?
O1UA C4UA H4U4 110.2 . . ?
C3UA C4UA H4U4 110.2 . . ?
H4U3 C4UA H4U4 108.5 . . ?
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
N3 C3 1.159(10) . ?
N3 Co1 2.100(14) . ?
C3 Co2 2.074(18) . ?
N3A C3A 1.164(16) . ?
N3A Co2 2.11(3) . ?
C3A Co1 2.08(3) . ?
Co1 N201 2.044(3) . ?
Co1 N301 2.045(3) . ?
Co1 N101 2.047(3) . ?
Co1 N1 2.493(3) . ?
N1 C201 1.460(5) . ?
N1 C301 1.465(6) . ?
N1 C101 1.474(6) . ?
C101 C102 1.515(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 N101 1.476(5) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
N101 C103 1.334(5) . ?
O101 C103 1.262(4) . ?
C103 C104 1.498(5) . ?
C201 C202 1.524(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 N201 1.461(5) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
N201 C203 1.333(5) . ?
O201 C203 1.241(5) . ?
C203 C204 1.517(5) . ?
C301 C302 1.522(6) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 N301 1.474(5) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
N301 C303 1.336(5) . ?
O301 C303 1.253(4) . ?
C303 C304 1.502(5) . ?
Co2 N202 2.057(4) . ?
Co2 N102 2.063(3) . ?
Co2 N302 2.078(4) . ?
Co2 N2 2.424(3) . ?
N2 C212 1.460(6) . ?
N2 C112 1.466(6) . ?
N2 C312 1.471(6) . ?
C111 N102 1.473(5) . ?
C111 C112 1.522(7) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
N102 C110 1.311(5) . ?
O102 C110 1.251(5) . ?
O102 K1 2.563(3) . ?
C110 C106 1.499(5) . ?
C211 N202 1.479(5) . ?
C211 C212 1.504(7) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
N202 C210 1.313(6) . ?
O202 C210 1.275(5) . ?
O202 K2 2.522(3) . ?
C210 C206 1.504(6) . ?
C311 N302 1.448(6) . ?
C311 C312 1.514(7) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
N302 C310 1.324(5) . ?
O302 C310 1.253(5) . ?
O302 K3 2.583(3) . ?
C310 C306 1.507(6) . ?
C104 C109 1.375(5) . ?
C104 C105 1.395(5) . ?
C105 C106 1.388(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.386(6) . ?
C107 C108 1.396(5) . ?
C107 H107 0.9500 . ?
C109 C108 1.387(5) . ?
C109 H109 0.9500 . ?
C108 O103 1.386(5) . ?
O103 C113 1.387(4) . ?
C113 C114 1.367(6) . ?
C113 C118 1.386(5) . ?
C114 C115 1.403(6) . ?
C114 H114 0.9500 . ?
C115 O104 1.360(6) . ?
C115 C116 1.386(6) . ?
O104 C119 1.424(8) . ?
O104 C19A 1.450(9) . ?
C119 C120 1.449(9) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C120 C121 1.503(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C19A C20A 1.436(9) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.500(10) . ?
C20A H20E 0.9900 . ?
C20A H20F 0.9900 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21A H21G 0.9800 . ?
C116 C117 1.366(6) . ?
C116 H116 0.9500 . ?
C118 C117 1.392(5) . ?
C118 H118 0.9500 . ?
C117 O105 1.375(5) . ?
O105 C122 1.416(5) . ?
C122 C123 1.476(7) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.503(8) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C204 C209 1.383(6) . ?
C204 C205 1.387(6) . ?
C205 C206 1.375(6) . ?
C205 H205 0.9500 . ?
C206 C207 1.400(5) . ?
C207 C208 1.381(6) . ?
C207 H207 0.9500 . ?
C209 C208 1.388(6) . ?
C209 H209 0.9500 . ?
C208 O203 1.402(5) . ?
O203 C213 1.391(5) . ?
C213 C214 1.379(6) . ?
C213 C218 1.380(7) . ?
C214 C215 1.421(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.355(7) . ?
C215 O204 1.363(6) . ?
O204 C19B 1.431(8) . ?
O204 C219 1.432(8) . ?
C219 C220 1.568(9) . ?
C219 H21H 0.9900 . ?
C219 H21I 0.9900 . ?
C220 C221 1.465(11) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C19B C20B 1.557(9) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.486(11) . ?
C20B H20G 0.9900 . ?
C20B H20H 0.9900 . ?
C21B H21J 0.9800 . ?
C21B H21K 0.9800 . ?
C21B H21L 0.9800 . ?
C216 C217 1.362(8) . ?
C216 H216 0.9500 . ?
C218 C217 1.422(8) . ?
C218 H218 0.9500 . ?
C217 O205 1.333(7) . ?
O205 C22B 1.322(11) . ?
O205 C222 1.331(8) . ?
C222 C223 1.492(9) . ?
C222 H22F 0.9900 . ?
C222 H22G 0.9900 . ?
C223 C224 1.448(10) . ?
C223 H22H 0.9900 . ?
C223 H22I 0.9900 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C224 H22L 0.9800 . ?
C22B C23B 1.480(13) . ?
C22B H22M 0.9900 . ?
C22B H22N 0.9900 . ?
C23B C24B 1.446(14) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C304 C305 1.386(5) . ?
C304 C309 1.387(5) . ?
C305 C306 1.386(5) . ?
C305 H305 0.9500 . ?
C306 C307 1.402(6) . ?
C307 C308 1.376(6) . ?
C307 H307 0.9500 . ?
C309 C308 1.388(6) . ?
C309 H309 0.9500 . ?
C308 O303 1.403(4) . ?
O303 C313 1.391(5) . ?
C313 C314 1.363(6) . ?
C313 C318 1.384(6) . ?
C314 C315 1.424(6) . ?
C314 H314 0.9500 . ?
C315 O304 1.345(6) . ?
C315 C316 1.377(6) . ?
O304 C19C 1.409(13) . ?
O304 C319 1.415(11) . ?
C319 C320 1.501(14) . ?
C319 H31E 0.9900 . ?
C319 H31F 0.9900 . ?
C320 C321 1.494(13) . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C19C C20C 1.484(15) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.490(15) . ?
C20C H20I 0.9900 . ?
C20C H20J 0.9900 . ?
C21C H21M 0.9800 . ?
C21C H21N 0.9800 . ?
C21C H21O 0.9800 . ?
C316 C317 1.358(6) . ?
C316 H316 0.9500 . ?
C318 C317 1.393(6) . ?
C318 H318 0.9500 . ?
C317 O305 1.373(5) . ?
O305 C322 1.430(5) . ?
C322 C323 1.480(7) . ?
C322 H32F 0.9900 . ?
C322 H32G 0.9900 . ?
C323 C324 1.503(7) . ?
C323 H32H 0.9900 . ?
C323 H32I 0.9900 . ?
C324 H32J 0.9800 . ?
C324 H32K 0.9800 . ?
C324 H32L 0.9800 . ?
K1 O14D 2.666(16) . ?
K1 O16 2.686(3) . ?
K1 O15D 2.711(18) . ?
K1 O13D 2.787(16) . ?
K1 O14 2.790(3) . ?
K1 O12 2.792(3) . ?
K1 O16D 2.793(17) . ?
K1 O15 2.850(3) . ?
K1 O13 2.854(3) . ?
K1 O12D 2.870(15) . ?
K1 O11 2.910(3) . ?
O11 C22 1.410(6) . ?
O11 C11 1.431(7) . ?
C11 C12 1.489(8) . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C12 O12 1.429(6) . ?
C12 H12M 0.9900 . ?
C12 H12N 0.9900 . ?
O12 C13 1.414(7) . ?
C13 C14 1.462(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O13 1.427(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O13 C15 1.403(6) . ?
C15 C16 1.489(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O14 1.418(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O14 C17 1.407(5) . ?
C17 C18 1.483(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O15 1.425(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O15 C19 1.415(5) . ?
C19 C20 1.489(7) . ?
C19 H19I 0.9900 . ?
C19 H19J 0.9900 . ?
C20 O16 1.408(6) . ?
C20 H20M 0.9900 . ?
C20 H20N 0.9900 . ?
O16 C21 1.414(6) . ?
C21 C22 1.492(8) . ?
C21 H21Q 0.9900 . ?
C21 H21R 0.9900 . ?
C22 H22Q 0.9900 . ?
C22 H22R 0.9900 . ?
O11D C22D 1.419(15) . ?
O11D C11D 1.423(15) . ?
C11D C12D 1.488(15) . ?
C11D H11I 0.9900 . ?
C11D H11J 0.9900 . ?
C12D O12D 1.415(15) . ?
C12D H12O 0.9900 . ?
C12D H12P 0.9900 . ?
O12D C13D 1.411(15) . ?
C13D C14D 1.502(16) . ?
C13D H13C 0.9900 . ?
C13D H13D 0.9900 . ?
C14D O13D 1.397(15) . ?
C14D H14C 0.9900 . ?
C14D H14D 0.9900 . ?
O13D C15D 1.375(14) . ?
C15D C16D 1.474(15) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C16D O14D 1.419(14) . ?
C16D H16C 0.9900 . ?
C16D H16D 0.9900 . ?
O14D C17D 1.393(14) . ?
C17D C18D 1.489(14) . ?
C17D H17C 0.9900 . ?
C17D H17D 0.9900 . ?
C18D O15D 1.421(14) . ?
C18D H18C 0.9900 . ?
C18D H18D 0.9900 . ?
O15D C19D 1.413(14) . ?
C19D C20D 1.483(15) . ?
C19D H19K 0.9900 . ?
C19D H19L 0.9900 . ?
C20D O16D 1.416(15) . ?
C20D H20O 0.9900 . ?
C20D H20P 0.9900 . ?
O16D C21D 1.415(15) . ?
C21D C22D 1.487(15) . ?
C21D H21P 0.9900 . ?
C21D H21S 0.9900 . ?
C22D H22O 0.9900 . ?
C22D H22P 0.9900 . ?
K2 O34D 2.569(15) . ?
K2 O33D 2.695(18) . ?
K2 O32 2.723(6) . ?
K2 O35D 2.773(15) . ?
K2 O36 2.830(6) . ?
K2 O33 2.852(7) . ?
K2 O32D 2.867(15) . ?
K2 O34 2.913(6) . ?
K2 O31 2.919(6) . ?
K2 O36D 2.973(15) . ?
K2 O35 2.975(6) . ?
O31 C42 1.415(10) . ?
O31 C31 1.455(9) . ?
C31 C32 1.447(11) . ?
C31 H31I 0.9900 . ?
C31 H31J 0.9900 . ?
C32 O32 1.396(9) . ?
C32 H32M 0.9900 . ?
C32 H32N 0.9900 . ?
O32 C33 1.423(9) . ?
C33 C34 1.476(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O33 1.409(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O33 C35 1.392(9) . ?
C35 C36 1.474(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O34 1.425(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O34 C37 1.377(8) . ?
C37 C38 1.472(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O35 1.407(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O35 C39 1.410(8) . ?
C39 C40 1.444(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O36 1.425(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O36 C41 1.399(9) . ?
C41 C42 1.483(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O31D C31D 1.403(15) . ?
O31D C42D 1.406(14) . ?
C31D C32D 1.485(15) . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D O32D 1.407(14) . ?
C32D H32O 0.9900 . ?
C32D H32P 0.9900 . ?
O32D C33D 1.396(15) . ?
C33D C34D 1.485(15) . ?
C33D H33C 0.9900 . ?
C33D H33D 0.9900 . ?
C34D O33D 1.432(14) . ?
C34D H34C 0.9900 . ?
C34D H34D 0.9900 . ?
O33D C35D 1.394(14) . ?
C35D C36D 1.493(15) . ?
C35D H35C 0.9900 . ?
C35D H35D 0.9900 . ?
C36D O34D 1.422(13) . ?
C36D H36C 0.9900 . ?
C36D H36D 0.9900 . ?
O34D C37D 1.409(13) . ?
C37D C38D 1.468(14) . ?
C37D H37C 0.9900 . ?
C37D H37D 0.9900 . ?
C38D O35D 1.404(14) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
O35D C39D 1.447(13) . ?
C39D C40D 1.485(14) . ?
C39D H39C 0.9900 . ?
C39D H39D 0.9900 . ?
C40D O36D 1.421(14) . ?
C40D H40C 0.9900 . ?
C40D H40D 0.9900 . ?
O36D C41D 1.427(14) . ?
C41D C42D 1.461(15) . ?
C41D H41C 0.9900 . ?
C41D H41D 0.9900 . ?
C42D H42C 0.9900 . ?
C42D H42D 0.9900 . ?
K3 O51D 2.55(2) . ?
K3 O52D 2.62(2) . ?
K3 O53 2.695(4) . ?
K3 O55 2.803(3) . ?
K3 O56D 2.813(17) . ?
K3 O53D 2.853(19) . ?
K3 O51 2.870(4) . ?
K3 O52 2.871(4) . ?
K3 O54 2.900(4) . ?
K3 O56 2.996(4) . ?
K3 O55D 3.136(18) . ?
O51 C51 1.412(6) . ?
O51 C62 1.432(6) . ?
C51 C52 1.515(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O52 1.429(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O52 C53 1.432(6) . ?
C53 C54 1.472(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O53 1.416(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O53 C55 1.425(5) . ?
C55 C56 1.496(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O54 1.428(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O54 C57 1.422(6) . ?
C57 C58 1.487(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O55 1.428(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O55 C59 1.421(6) . ?
C59 C60 1.495(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O56 1.435(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O56 C61 1.407(6) . ?
C61 C62 1.479(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O51D C62D 1.414(12) . ?
O51D C51D 1.428(12) . ?
C51D C52D 1.489(13) . ?
C51D H51C 0.9900 . ?
C51D H51D 0.9900 . ?
C52D O52D 1.432(12) . ?
C52D H52C 0.9900 . ?
C52D H52D 0.9900 . ?
O52D C53D 1.420(12) . ?
C53D C54D 1.462(13) . ?
C53D H53C 0.9900 . ?
C53D H53D 0.9900 . ?
C54D O53D 1.423(13) . ?
C54D H54C 0.9900 . ?
C54D H54D 0.9900 . ?
O53D C55D 1.401(12) . ?
C55D C56D 1.493(13) . ?
C55D H55C 0.9900 . ?
C55D H55D 0.9900 . ?
C56D O54D 1.415(12) . ?
C56D H56C 0.9900 . ?
C56D H56D 0.9900 . ?
O54D C57D 1.410(12) . ?
C57D C58D 1.482(12) . ?
C57D H57C 0.9900 . ?
C57D H57D 0.9900 . ?
C58D O55D 1.414(12) . ?
C58D H58C 0.9900 . ?
C58D H58D 0.9900 . ?
O55D C59D 1.407(12) . ?
C59D C60D 1.488(13) . ?
C59D H59C 0.9900 . ?
C59D H59D 0.9900 . ?
C60D O56D 1.406(12) . ?
C60D H60C 0.9900 . ?
C60D H60D 0.9900 . ?
O56D C61D 1.421(11) . ?
C61D C62D 1.483(12) . ?
C61D H61C 0.9900 . ?
C61D H61D 0.9900 . ?
C62D H62C 0.9900 . ?
C62D H62D 0.9900 . ?
O1S C1S 1.426(7) . ?
O1S C4S 1.433(8) . ?
C1S C2S 1.509(9) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.465(11) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.507(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1SA C4SA 1.435(9) . ?
O1SA C1SA 1.436(9) . ?
C1SA C2SA 1.514(10) . ?
C1SA H1S3 0.9900 . ?
C1SA H1S4 0.9900 . ?
C2SA C3SA 1.458(13) . ?
C2SA H2S3 0.9900 . ?
C2SA H2S4 0.9900 . ?
C3SA C4SA 1.508(10) . ?
C3SA H3S3 0.9900 . ?
C3SA H3S4 0.9900 . ?
C4SA H4S3 0.9900 . ?
C4SA H4S4 0.9900 . ?
O1T C1T 1.438(8) . ?
O1T C4T 1.445(8) . ?
C1T C2T 1.513(8) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.457(10) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.506(9) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O1TA C4TA 1.439(9) . ?
O1TA C1TA 1.444(9) . ?
C1TA C2TA 1.507(10) . ?
C1TA H1T3 0.9900 . ?
C1TA H1T4 0.9900 . ?
C2TA C3TA 1.452(12) . ?
C2TA H2T3 0.9900 . ?
C2TA H2T4 0.9900 . ?
C3TA C4TA 1.508(9) . ?
C3TA H3T3 0.9900 . ?
C3TA H3T4 0.9900 . ?
C4TA H4T3 0.9900 . ?
C4TA H4T4 0.9900 . ?
O1U C1U 1.437(8) . ?
O1U C4U 1.437(7) . ?
C1U C2U 1.516(9) . ?
C1U H1U1 0.9900 . ?
C1U H1U2 0.9900 . ?
C2U C3U 1.418(11) . ?
C2U H2U1 0.9900 . ?
C2U H2U2 0.9900 . ?
C3U C4U 1.528(8) . ?
C3U H3U1 0.9900 . ?
C3U H3U2 0.9900 . ?
C4U H4U1 0.9900 . ?
C4U H4U2 0.9900 . ?
O1UA C4UA 1.434(9) . ?
O1UA C1UA 1.443(8) . ?
C1UA C2UA 1.495(9) . ?
C1UA H1U3 0.9900 . ?
C1UA H1U4 0.9900 . ?
C2UA C3UA 1.452(11) . ?
C2UA H2U3 0.9900 . ?
C2UA H2U4 0.9900 . ?
C3UA C4UA 1.505(9) . ?
C3UA H3U3 0.9900 . ?
C3UA H3U4 0.9900 . ?
C4UA H4U3 0.9900 . ?
C4UA H4U4 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 354 96 ' '
