#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321622.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_4321622
loop_
_publ_author_name
'Paul S. Donnelly'
'Jack M. Harrowfield'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Carboxymethylation of Cage Amines: Control of Alkylation by Metal Ion
 Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5817
_journal_page_last               5830
_journal_paper_doi               10.1021/ic000346a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C18 H50 Cl Co N8 O17 S2'
_chemical_formula_weight         809.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.99(3)
_cell_angle_beta                 103.40(2)
_cell_angle_gamma                92.050(10)
_cell_formula_units_Z            2
_cell_length_a                   17.937(2)
_cell_length_b                   10.278(3)
_cell_length_c                   10.058(4)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      19.0
_cell_volume                     1601.2(9)
_computing_cell_refinement       'Enraf-Nonius software'
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
  CAD4 diffractometer               
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7323
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    .837
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .79
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb               
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         .674
_refine_diff_density_min         -.975
_refine_ls_extinction_coef       1991(289)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.771
_refine_ls_goodness_of_fit_ref   1.771
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     625
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .077
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .098
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .05
_reflns_d_resolution_high        .77
_reflns_d_resolution_low         9.124
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_gt                7312
_reflns_number_total             7312
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            ic000346a_02.cif
_cod_data_source_block           pd50
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C18 H50 Cl1 Co1 N8 O17 S2'
_cod_database_code               4321622
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co .74181(3) .95072(6) .70470(6) .0158(2) Uani ? ? 1.00000 ? ?
N0 .5423(2) .7060(4) .7589(4) .0233(15) Uani ? ? 1.00000 ? ?
C01 .5449(3) .7358(5) .9203(5) .0264(18) Uani ? ? 1.00000 ? ?
C02 .4764(3) .6449(5) .9191(6) .0315(19) Uani ? ? 1.00000 ? ?
O1 .43223(19) .5496(4) .8088(4) .0451(16) Uani ? ? 1.00000 ? ?
O2 .4778(2) .6882(4) 1.0652(4) .0471(18) Uani ? ? 1.00000 ? ?
C1 .6086(2) .7914(4) .7439(5) .0214(15) Uani ? ? 1.00000 ? ?
C2a .5940(3) .9498(5) .7961(6) .0257(18) Uani ? ? 1.00000 ? ?
N3a .6612(2) 1.0451(4) .8022(4) .0218(14) Uani ? ? 1.00000 ? ?
C4a .7015(3) 1.1582(5) .9614(5) .0273(18) Uani ? ? 1.00000 ? ?
C4a' .7722(3) 1.2346(4) .9509(5) .0235(16) Uani ? ? 1.00000 ? ?
N3a' .8170(2) 1.1188(4) .8759(4) .0195(13) Uani ? ? 1.00000 ? ?
C2a' .8847(3) 1.1765(5) .8430(5) .0253(17) Uani ? ? 1.00000 ? ?
C2b .6047(3) .7159(5) .5726(5) .0260(17) Uani ? ? 1.00000 ? ?
N3b .6616(2) .7944(4) .5352(4) .0213(14) Uani ? ? 1.00000 ? ?
C4b .6235(3) .8515(6) .4269(6) .0305(18) Uani ? ? 1.00000 ? ?
C4b' .6886(3) .9399(5) .4153(5) .0296(19) Uani ? ? 1.00000 ? ?
N3b' .7307(2) 1.0515(4) .5745(4) .0210(14) Uani ? ? 1.00000 ? ?
C2b' .8015(3) 1.1383(5) .5839(6) .0253(18) Uani ? ? 1.00000 ? ?
C2c .6835(2) .7807(5) .8448(5) .0243(17) Uani ? ? 1.00000 ? ?
N3c .75427(19) .8361(4) .8203(4) .0194(13) Uani ? ? 1.00000 ? ?
C4c .8003(3) .7190(5) .7491(6) .0264(18) Uani ? ? 1.00000 ? ?
C4c' .8654(3) .7895(5) .7197(6) .0260(18) Uani ? ? 1.00000 ? ?
N3c' .82784(19) .8600(4) .6246(4) .0192(13) Uani ? ? 1.00000 ? ?
C2c' .8848(3) .9505(4) .6009(5) .0232(17) Uani ? ? 1.00000 ? ?
C1' .8760(2) 1.1122(4) .6705(5) .0196(15) Uani ? ? 1.00000 ? ?
N0' .9442(2) 1.1869(4) .6510(5) .0232(14) Uani ? ? 1.00000 ? ?
C01' .9485(3) 1.3475(5) .6998(6) .034(2) Uani ? ? 1.00000 ? ?
C02' 1.0166(3) 1.3993(5) .6616(5) .033(2) Uani ? ? 1.00000 ? ?
O1' 1.0592(2) 1.3214(3) .6017(4) .0490(17) Uani ? ? 1.00000 ? ?
O2' 1.0209(3) 1.5403(4) .7032(5) .057(2) Uani ? ? 1.00000 ? ?
S1 .88470(6) .94708(12) 1.18800(12) .0264(4) Uani ? ? 1.00000 ? ?
O11 .8095(2) .8751(4) 1.1712(5) .064(2) Uani ? ? 1.00000 ? ?
O12 .9210(2) 1.0555(4) 1.3462(4) .0604(18) Uani ? ? 1.00000 ? ?
O13 .8747(3) 1.0220(4) 1.0938(5) .072(2) Uani ? ? 1.00000 ? ?
O14 .9364(2) .8405(4) 1.1400(5) .0576(18) Uani ? ? 1.00000 ? ?
S2 .62270(6) 1.36643(11) .70016(13) .0240(4) Uani ? ? 1.00000 ? ?
O21 .56983(17) 1.4212(3) .6089(4) .0329(13) Uani ? ? 1.00000 ? ?
O22 .62079(18) 1.4464(3) .8629(4) .0350(14) Uani ? ? 1.00000 ? ?
O23 .59867(18) 1.2086(3) .6431(4) .0354(14) Uani ? ? 1.00000 ? ?
O24 .70232(17) 1.3946(4) .6948(4) .0390(14) Uani ? ? 1.00000 ? ?
Cl .59537(7) 1.11395(12) 1.20321(14) .0361(5) Uani ? ? 1.00000 ? ?
O01 .7300(2) 1.3594(4) .4206(5) .0442(17) Uani ? ? 1.00000 ? ?
O02 .8713(3) 1.3299(5) .3480(7) .066(2) Uani ? ? 1.00000 ? ?
O03 .7487(2) .5962(4) .3642(4) .0388(16) Uani ? ? 1.00000 ? ?
O04 .8880(3) .5384(5) .9876(6) .074(3) Uani ? ? 1.00000 ? ?
O05 .7529(3) .5923(5) 1.0966(5) .061(2) Uani ? ? 1.00000 ? ?
H0A .500(2) .726(4) .719(4) .016(11) Uiso ? ? 1.00000 ? ?
H0B .542(3) .599(6) .696(6) .058(16) Uiso ? ? 1.00000 ? ?
H01A .595(2) .718(4) .973(5) .031(12) Uiso ? ? 1.00000 ? ?
H01B .551(3) .842(6) .994(6) .058(16) Uiso ? ? 1.00000 ? ?
H2 .445(3) .639(6) 1.064(7) .07(2) Uiso ? ? 1.00000 ? ?
H2aA .549(2) .949(4) .726(4) .009(9) Uiso ? ? 1.00000 ? ?
H2aB .590(2) .997(4) .902(5) .023(11) Uiso ? ? 1.00000 ? ?
H3a .640(2) 1.082(4) .760(5) .020(12) Uiso ? ? 1.00000 ? ?
H4aA .663(2) 1.224(4) .998(5) .028(12) Uiso ? ? 1.00000 ? ?
H4aB .714(3) 1.110(5) 1.023(5) .044(14) Uiso ? ? 1.00000 ? ?
H4a'A .800(2) 1.310(5) 1.055(5) .030(12) Uiso ? ? 1.00000 ? ?
H4a'B .755(2) 1.284(4) .896(5) .020(11) Uiso ? ? 1.00000 ? ?
H3a' .835(2) 1.095(5) .937(5) .027(13) Uiso ? ? 1.00000 ? ?
H2a'A .930(2) 1.149(4) .890(5) .025(11) Uiso ? ? 1.00000 ? ?
H2a'B .886(2) 1.278(4) .885(4) .017(10) Uiso ? ? 1.00000 ? ?
H2bA .616(2) .617(4) .539(4) .020(11) Uiso ? ? 1.00000 ? ?
H2bB .552(2) .703(4) .507(4) .019(10) Uiso ? ? 1.00000 ? ?
H3b .680(3) .734(5) .485(5) .028(14) Uiso ? ? 1.00000 ? ?
H4bA .595(2) .767(5) .333(5) .030(12) Uiso ? ? 1.00000 ? ?
H4bB .587(2) .915(4) .471(4) .016(10) Uiso ? ? 1.00000 ? ?
H4b'A .670(2) .983(4) .353(5) .026(11) Uiso ? ? 1.00000 ? ?
H4b'B .723(3) .887(5) .363(5) .043(14) Uiso ? ? 1.00000 ? ?
H3b' .703(3) 1.104(5) .599(5) .030(14) Uiso ? ? 1.00000 ? ?
H2b'A .803(2) 1.112(4) .485(5) .029(12) Uiso ? ? 1.00000 ? ?
H2b'B .796(2) 1.239(5) .638(5) .030(12) Uiso ? ? 1.00000 ? ?
H2cA .686(2) .839(4) .959(5) .025(11) Uiso ? ? 1.00000 ? ?
H2cB .684(2) .684(5) .816(5) .032(12) Uiso ? ? 1.00000 ? ?
H3c .786(3) .903(5) .914(5) .037(14) Uiso ? ? 1.00000 ? ?
H4cA .822(2) .683(5) .816(5) .037(13) Uiso ? ? 1.00000 ? ?
H4cB .764(2) .646(4) .657(4) .015(10) Uiso ? ? 1.00000 ? ?
H4c'A .899(2) .862(4) .812(5) .016(10) Uiso ? ? 1.00000 ? ?
H4c'B .899(3) .722(5) .666(6) .053(15) Uiso ? ? 1.00000 ? ?
H3c' .807(2) .793(4) .539(5) .021(12) Uiso ? ? 1.00000 ? ?
H2c'A .935(2) .946(4) .644(5) .023(11) Uiso ? ? 1.00000 ? ?
H2c'B .874(2) .914(4) .495(5) .015(10) Uiso ? ? 1.00000 ? ?
H0'A .988(2) 1.174(4) .707(5) .025(12) Uiso ? ? 1.00000 ? ?
H0'B .939(2) 1.133(4) .541(5) .023(11) Uiso ? ? 1.00000 ? ?
H01'A .903(3) 1.370(6) .647(6) .07(2) Uiso ? ? 1.00000 ? ?
H01'B .955(3) 1.408(5) .816(5) .041(14) Uiso ? ? 1.00000 ? ?
H2' 1.062(4) 1.581(7) .701(7) .09(2) Uiso ? ? 1.00000 ? ?
H01a .724(4) 1.377(7) .500(8) .08(3) Uiso ? ? 1.00000 ? ?
H01b .688(4) 1.293(7) .340(8) .10(3) Uiso ? ? 1.00000 ? ?
H02A .830(3) 1.337(6) .379(7) .06(2) Uiso ? ? 1.00000 ? ?
H02B .877(4) 1.250(8) .317(8) .10(3) Uiso ? ? 1.00000 ? ?
H03A .744(3) .584(5) .269(6) .040(15) Uiso ? ? 1.00000 ? ?
H03B .739(3) .517(6) .358(6) .06(2) Uiso ? ? 1.00000 ? ?
H04A .910(3) .619(6) 1.023(6) .046(18) Uiso ? ? 1.00000 ? ?
H04B .840(5) .543(9) 1.014(10) .14(4) Uiso ? ? 1.00000 ? ?
H05A .693(4) .551(9) .998(9) .18(4) Uiso ? ? 1.00000 ? ?
H05B .753(4) .674(7) 1.110(8) .09(3) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 34 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 100 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Co ? 0 2 .299011 .973022 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 2 .132019 .158997 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 4 .109985 .124023 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 16 .004028 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
8 5 4
-8 -5 -4
16 0 0
-16 0 0
0 10 0
0 -10 0
0 0 8
0 0 -8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3a Co N3a' . . . 86.30(14) ?
N3a Co N3b . . . 90.17(14) ?
N3a Co N3b' . . . 93.14(18) ?
N3a Co N3c . . . 90.64(18) ?
N3a Co N3c' . . . 175.19(15) ?
N3a' Co N3b . . . 175.63(16) ?
N3a' Co N3b' . . . 91.04(16) ?
N3a' Co N3c . . . 91.97(16) ?
N3a' Co N3c' . . . 90.26(14) ?
N3b Co N3b' . . . 86.58(17) ?
N3b Co N3c . . . 90.64(16) ?
N3b Co N3c' . . . 93.41(14) ?
N3b' Co N3c . . . 175.31(14) ?
N3b' Co N3c' . . . 90.27(18) ?
N3c Co N3c' . . . 86.12(17) ?
C01 N0 C1 . . . 115.4(3) ?
C01 N0 H0A . . . 109(3) ?
C01 N0 H0B . . . 109(4) ?
C1 N0 H0A . . . 107(3) ?
C1 N0 H0B . . . 109(3) ?
H0A N0 H0B . . . 107(4) ?
N0 C01 C02 . . . 110.1(3) ?
N0 C01 H01A . . . 111(3) ?
N0 C01 H01B . . . 114(4) ?
C02 C01 H01A . . . 111(3) ?
C02 C01 H01B . . . 113(3) ?
H01A C01 H01B . . . 97(4) ?
C01 C02 O1 . . . 126.1(5) ?
C01 C02 O2 . . . 106.8(3) ?
O1 C02 O2 . . . 127.0(6) ?
C02 O2 H2 . . . 107(4) ?
N0 C1 C2a . . . 108.2(4) ?
N0 C1 C2b . . . 105.2(3) ?
N0 C1 C2c . . . 107.0(4) ?
C2a C1 C2b . . . 111.0(4) ?
C2a C1 C2c . . . 112.1(3) ?
C2b C1 C2c . . . 112.9(4) ?
C1 C2a N3a . . . 111.5(4) ?
C1 C2a H2aA . . . 108(2) ?
C1 C2a H2aB . . . 112(3) ?
N3a C2a H2aA . . . 110(3) ?
N3a C2a H2aB . . . 103(2) ?
H2aA C2a H2aB . . . 112(3) ?
Co N3a C2a . . . 118.7(3) ?
Co N3a C4a . . . 107.3(3) ?
Co N3a H3a . . . 111(4) ?
C2a N3a C4a . . . 112.7(4) ?
C2a N3a H3a . . . 99(4) ?
C4a N3a H3a . . . 108(3) ?
N3a C4a C4a' . . . 106.5(4) ?
N3a C4a H4aA . . . 106(2) ?
N3a C4a H4aB . . . 108(2) ?
C4a' C4a H4aA . . . 114(3) ?
C4a' C4a H4aB . . . 113(3) ?
H4aA C4a H4aB . . . 108(4) ?
C4a C4a' N3a' . . . 106.6(4) ?
C4a C4a' H4a'A . . . 108(3) ?
C4a C4a' H4a'B . . . 108(3) ?
N3a' C4a' H4a'A . . . 115(3) ?
N3a' C4a' H4a'B . . . 113(3) ?
H4a'A C4a' H4a'B . . . 106(4) ?
Co N3a' C4a' . . . 107.5(2) ?
Co N3a' C2a' . . . 118.4(3) ?
Co N3a' H3a' . . . 108(3) ?
C4a' N3a' C2a' . . . 112.6(4) ?
C4a' N3a' H3a' . . . 105(3) ?
C2a' N3a' H3a' . . . 104(4) ?
N3a' C2a' C1' . . . 112.0(3) ?
N3a' C2a' H2a'A . . . 107(3) ?
N3a' C2a' H2a'B . . . 106(3) ?
C1' C2a' H2a'A . . . 109(3) ?
C1' C2a' H2a'B . . . 110(3) ?
H2a'A C2a' H2a'B . . . 113(3) ?
C1 C2b N3b . . . 112.3(3) ?
C1 C2b H2bA . . . 112(3) ?
C1 C2b H2bB . . . 112(3) ?
N3b C2b H2bA . . . 106(3) ?
N3b C2b H2bB . . . 110(3) ?
H2bA C2b H2bB . . . 103(3) ?
Co N3b C2b . . . 118.8(3) ?
Co N3b C4b . . . 108.3(3) ?
Co N3b H3b . . . 111(3) ?
C2b N3b C4b . . . 112.8(4) ?
C2b N3b H3b . . . 103(4) ?
C4b N3b H3b . . . 101(4) ?
N3b C4b C4b' . . . 105.4(4) ?
N3b C4b H4bA . . . 106(3) ?
N3b C4b H4bB . . . 109(3) ?
C4b' C4b H4bA . . . 116(3) ?
C4b' C4b H4bB . . . 110(3) ?
H4bA C4b H4bB . . . 110(3) ?
C4b C4b' N3b' . . . 107.4(4) ?
C4b C4b' H4b'A . . . 111(3) ?
C4b C4b' H4b'B . . . 117(3) ?
N3b' C4b' H4b'A . . . 112(2) ?
N3b' C4b' H4b'B . . . 111(2) ?
H4b'A C4b' H4b'B . . . 99(5) ?
Co N3b' C4b' . . . 106.7(3) ?
Co N3b' C2b' . . . 117.7(3) ?
Co N3b' H3b' . . . 106(5) ?
C4b' N3b' C2b' . . . 113.9(4) ?
C4b' N3b' H3b' . . . 105(3) ?
C2b' N3b' H3b' . . . 107(4) ?
N3b' C2b' C1' . . . 113.4(5) ?
N3b' C2b' H2b'A . . . 107(3) ?
N3b' C2b' H2b'B . . . 106(3) ?
C1' C2b' H2b'A . . . 109(3) ?
C1' C2b' H2b'B . . . 109(2) ?
H2b'A C2b' H2b'B . . . 113(4) ?
C1 C2c N3c . . . 112.9(5) ?
C1 C2c H2cA . . . 110(2) ?
C1 C2c H2cB . . . 106(2) ?
N3c C2c H2cA . . . 108(2) ?
N3c C2c H2cB . . . 107(3) ?
H2cA C2c H2cB . . . 112(4) ?
Co N3c C2c . . . 117.9(3) ?
Co N3c C4c . . . 107.2(3) ?
Co N3c H3c . . . 102(4) ?
C2c N3c C4c . . . 113.4(4) ?
C2c N3c H3c . . . 109(4) ?
C4c N3c H3c . . . 107(3) ?
N3c C4c C4c' . . . 106.9(4) ?
N3c C4c H4cA . . . 111(3) ?
N3c C4c H4cB . . . 105(2) ?
C4c' C4c H4cA . . . 108(3) ?
C4c' C4c H4cB . . . 113(3) ?
H4cA C4c H4cB . . . 113(4) ?
C4c C4c' N3c' . . . 105.9(4) ?
C4c C4c' H4c'A . . . 111(3) ?
C4c C4c' H4c'B . . . 115(3) ?
N3c' C4c' H4c'A . . . 109(3) ?
N3c' C4c' H4c'B . . . 109(4) ?
H4c'A C4c' H4c'B . . . 106(3) ?
Co N3c' C4c' . . . 108.2(3) ?
Co N3c' C2c' . . . 118.3(3) ?
Co N3c' H3c' . . . 106(3) ?
C4c' N3c' C2c' . . . 112.9(3) ?
C4c' N3c' H3c' . . . 106(4) ?
C2c' N3c' H3c' . . . 105(4) ?
N3c' C2c' C1' . . . 112.7(4) ?
N3c' C2c' H2c'A . . . 112(3) ?
N3c' C2c' H2c'B . . . 105(3) ?
C1' C2c' H2c'A . . . 106(2) ?
C1' C2c' H2c'B . . . 108(3) ?
H2c'A C2c' H2c'B . . . 112(4) ?
C2a' C1' C2b' . . . 112.7(4) ?
C2a' C1' C2c' . . . 111.5(4) ?
C2a' C1' N0' . . . 107.3(3) ?
C2b' C1' C2c' . . . 111.9(3) ?
C2b' C1' N0' . . . 108.5(4) ?
C2c' C1' N0' . . . 104.5(3) ?
C1' N0' C01' . . . 117.0(4) ?
C1' N0' H0'A . . . 107(3) ?
C1' N0' H0'B . . . 103(3) ?
C01' N0' H0'A . . . 108(2) ?
C01' N0' H0'B . . . 110(3) ?
H0'A N0' H0'B . . . 112(4) ?
N0' C01' C02' . . . 109.2(4) ?
N0' C01' H01'A . . . 113(3) ?
N0' C01' H01'B . . . 113(3) ?
C02' C01' H01'A . . . 107(4) ?
C02' C01' H01'B . . . 109(3) ?
H01'A C01' H01'B . . . 107(4) ?
C01' C02' O1' . . . 123.9(5) ?
C01' C02' O2' . . . 109.9(4) ?
O1' C02' O2' . . . 126.1(6) ?
C02' O2' H2' . . . 116(4) ?
O11 S1 O12 . . . 111.7(3) ?
O11 S1 O13 . . . 109.2(3) ?
O11 S1 O14 . . . 110.5(2) ?
O12 S1 O13 . . . 107.8(2) ?
O12 S1 O14 . . . 108.4(2) ?
O13 S1 O14 . . . 109.2(3) ?
O21 S2 O22 . . . 108.8(2) ?
O21 S2 O23 . . . 110.44(17) ?
O21 S2 O24 . . . 110.2(2) ?
O22 S2 O23 . . . 109.2(2) ?
O22 S2 O24 . . . 107.96(18) ?
O23 S2 O24 . . . 110.3(2) ?
H01a O01 H01b . . . 112(7) ?
H02A O02 H02B . . . 108(8) ?
H03A O03 H03B . . . 107(5) ?
H04A O04 H04B . . . 108(6) ?
H05A O05 H05B . . . 92(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N3a . . 1.980(4) ?
Co N3a' . . 1.979(3) ?
Co N3b . . 1.964(3) ?
Co N3b' . . 1.978(5) ?
Co N3c . . 1.972(5) ?
Co N3c' . . 1.980(4) ?
N0 C01 . . 1.503(7) ?
N0 C1 . . 1.527(6) ?
N0 H0A . . .84(4) ?
N0 H0B . . 1.00(5) ?
C01 C02 . . 1.511(8) ?
C01 H01A . . 1.01(4) ?
C01 H01B . . 1.00(5) ?
C02 O1 . . 1.185(5) ?
C02 O2 . . 1.330(7) ?
O2 H2 . . .76(7) ?
C1 C2a . . 1.530(6) ?
C1 C2b . . 1.530(6) ?
C1 C2c . . 1.524(6) ?
C2a N3a . . 1.498(7) ?
C2a H2aA . . .94(4) ?
C2a H2aB . . .98(4) ?
N3a C4a . . 1.487(5) ?
N3a H3a . . .74(5) ?
C4a C4a' . . 1.516(7) ?
C4a H4aA . . 1.00(4) ?
C4a H4aB . . .95(6) ?
C4a' N3a' . . 1.481(6) ?
C4a' H4a'A . . .98(4) ?
C4a' H4a'B . . .91(5) ?
N3a' C2a' . . 1.496(7) ?
N3a' H3a' . . .77(5) ?
C2a' C1' . . 1.527(6) ?
C2a' H2a'A . . .96(4) ?
C2a' H2a'B . . .93(4) ?
C2b N3b . . 1.489(7) ?
C2b H2bA . . .97(4) ?
C2b H2bB . . .98(4) ?
N3b C4b . . 1.497(8) ?
N3b H3b . . .75(4) ?
C4b C4b' . . 1.511(8) ?
C4b H4bA . . .97(3) ?
C4b H4bB . . .97(4) ?
C4b' N3b' . . 1.489(5) ?
C4b' H4b'A . . .93(5) ?
C4b' H4b'B . . .94(5) ?
N3b' C2b' . . 1.485(6) ?
N3b' H3b' . . .75(5) ?
C2b' C1' . . 1.519(6) ?
C2b' H2b'A . . .92(5) ?
C2b' H2b'B . . .95(4) ?
C2c N3c . . 1.487(7) ?
C2c H2cA . . 1.03(4) ?
C2c H2cB . . .91(5) ?
N3c C4c . . 1.494(6) ?
N3c H3c . . .92(4) ?
C4c C4c' . . 1.505(8) ?
C4c H4cA . . .92(6) ?
C4c H4cB . . .96(3) ?
C4c' N3c' . . 1.496(7) ?
C4c' H4c'A . . .94(3) ?
C4c' H4c'B . . .99(5) ?
N3c' C2c' . . 1.485(7) ?
N3c' H3c' . . .82(3) ?
C2c' C1' . . 1.526(6) ?
C2c' H2c'A . . .91(4) ?
C2c' H2c'B . . .93(4) ?
C1' N0' . . 1.517(6) ?
N0' C01' . . 1.494(6) ?
N0' H0'A . . .91(4) ?
N0' H0'B . . .97(4) ?
C01' C02' . . 1.509(9) ?
C01' H01'A . . .96(6) ?
C01' H01'B . . 1.03(5) ?
C02' O1' . . 1.191(6) ?
C02' O2' . . 1.314(6) ?
O2' H2' . . .85(7) ?
S1 O11 . . 1.452(4) ?
S1 O12 . . 1.453(3) ?
S1 O13 . . 1.447(6) ?
S1 O14 . . 1.452(4) ?
S2 O21 . . 1.465(4) ?
S2 O22 . . 1.485(4) ?
S2 O23 . . 1.472(3) ?
S2 O24 . . 1.465(4) ?
O01 H01a . . .78(8) ?
O01 H01b . . .94(6) ?
O02 H02A . . .87(7) ?
O02 H02B . . .76(8) ?
O03 H03A . . .90(6) ?
O03 H03B . . .80(7) ?
O04 H04A . . .78(5) ?
O04 H04B . . .95(9) ?
O05 H05A . . 1.19(7) ?
O05 H05B . . .79(8) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Co C1 3.044(5) . . ?
Co C2a 3.001(5) . . ?
Co C4a 2.808(5) . . ?
Co C4a' 2.805(4) . . ?
Co C2a' 2.996(4) . . ?
Co C2b 2.981(4) . . ?
Co C4b 2.819(5) . . ?
Co C4b' 2.796(6) . . ?
Co C2b' 2.975(6) . . ?
Co C2c 2.974(6) . . ?
Co C4c 2.805(6) . . ?
Co C4c' 2.831(5) . . ?
Co C2c' 2.985(5) . . ?
Co C1' 3.044(5) . . ?
Co H3a 2.34(4) . . ?
Co H4aB 3.07(5) . . ?
Co H4a'B 3.07(4) . . ?
Co H3a' 2.33(4) . . ?
Co H3b 2.34(3) . . ?
Co H4bB 3.08(4) . . ?
Co H4b'B 3.13(6) . . ?
Co H3b' 2.30(6) . . ?
Co H3c 2.34(6) . . ?
Co H4cB 3.01(4) . . ?
Co H4c'A 3.09(4) . . ?
Co H3c' 2.34(4) . . ?
N0 C02 2.471(8) . . ?
N0 O1 2.771(6) . . ?
N0 C2a 2.476(7) . . ?
N0 C2b 2.429(7) . . ?
N0 C2c 2.453(5) . . ?
N0 S2 3.682(4) . '1 545' ?
N0 O21 2.769(5) . '1 545' ?
N0 Cl 3.133(4) . '2 677' ?
N0 H01A 2.09(5) . . ?
N0 H01B 2.12(5) . . ?
N0 H2aA 2.67(4) . . ?
N0 H2aB 2.69(4) . . ?
N0 H2bA 2.67(4) . . ?
N0 H2bB 2.57(5) . . ?
N0 H2cB 2.52(4) . . ?
C01 O1 2.408(5) . . ?
C01 O2 2.283(8) . . ?
C01 C1 2.562(8) . . ?
C01 C2c 2.841(7) . . ?
C01 S2 3.963(5) . '1 545' ?
C01 Cl 3.281(5) . '2 677' ?
C01 H0A 1.95(5) . . ?
C01 H0B 2.06(5) . . ?
C01 H2cA 2.58(4) . . ?
C02 H0A 2.60(5) . . ?
C02 H0B 2.64(6) . . ?
C02 H01A 2.10(4) . . ?
C02 H01B 2.11(5) . . ?
C02 H2 1.71(8) . . ?
O1 O2 2.251(5) . . ?
O1 H0B 2.62(6) . . ?
O1 H2 2.27(6) . . ?
O2 S2 3.491(5) . '2 677' ?
O2 O22 2.618(6) . '2 677' ?
O2 H01A 2.55(5) . . ?
O2 H01B 2.46(7) . . ?
C1 N3a 2.502(6) . . ?
C1 N3b 2.507(7) . . ?
C1 N3c 2.510(5) . . ?
C1 H0A 1.95(4) . . ?
C1 H0B 2.07(6) . . ?
C1 H2aA 2.03(4) . . ?
C1 H2aB 2.11(4) . . ?
C1 H2bA 2.09(4) . . ?
C1 H2bB 2.11(4) . . ?
C1 H2cA 2.12(4) . . ?
C1 H2cB 1.98(5) . . ?
C2a C4a 2.484(5) . . ?
C2a C2b 2.522(6) . . ?
C2a N3b 2.974(6) . . ?
C2a C2c 2.534(7) . . ?
C2a H0A 2.50(4) . . ?
C2a H3a 1.77(5) . . ?
C2a H4aA 2.68(3) . . ?
C2a H4aB 2.59(4) . . ?
C2a H2cA 2.69(5) . . ?
N3a C4a' 2.405(5) . . ?
N3a N3a' 2.708(5) . . ?
N3a N3b 2.793(5) . . ?
N3a N3b' 2.874(7) . . ?
N3a C2c 2.958(7) . . ?
N3a N3c 2.810(6) . . ?
N3a S2 3.904(5) . . ?
N3a O23 2.880(6) . . ?
N3a H2aA 2.02(3) . . ?
N3a H2aB 1.96(5) . . ?
N3a H4aA 2.01(4) . . ?
N3a H4aB 1.99(5) . . ?
N3a H4a'B 2.59(4) . . ?
N3a H3b' 2.62(6) . . ?
C4a N3a' 2.403(7) . . ?
C4a H2aB 2.33(4) . . ?
C4a H3a 1.86(4) . . ?
C4a H4a'A 2.05(4) . . ?
C4a H4a'B 2.00(5) . . ?
C4a H3a' 2.55(5) . . ?
C4a' C2a' 2.478(7) . . ?
C4a' S2 3.938(5) . . ?
C4a' H3a 2.60(3) . . ?
C4a' H4aA 2.13(5) . . ?
C4a' H4aB 2.08(6) . . ?
C4a' H3a' 1.84(5) . . ?
C4a' H2a'B 2.37(4) . . ?
N3a' N3b' 2.823(5) . . ?
N3a' C2b' 2.980(8) . . ?
N3a' N3c 2.842(5) . . ?
N3a' N3c' 2.806(4) . . ?
N3a' C1' 2.507(7) . . ?
N3a' O13 2.794(7) . . ?
N3a' H4aB 2.65(6) . . ?
N3a' H4a'A 2.09(4) . . ?
N3a' H4a'B 2.02(4) . . ?
N3a' H2a'A 2.00(4) . . ?
N3a' H2a'B 1.97(5) . . ?
N3a' H3c 2.48(6) . . ?
C2a' C2b' 2.536(7) . . ?
C2a' N3c' 2.984(5) . . ?
C2a' C2c' 2.524(6) . . ?
C2a' N0' 2.452(8) . . ?
C2a' H4a'B 2.67(4) . . ?
C2a' H3a' 1.84(6) . . ?
C2a' H2b'B 2.63(5) . . ?
C2a' H2c'A 2.69(4) . . ?
C2a' H0'A 2.54(5) . . ?
C2b C4b 2.488(9) . . ?
C2b C2c 2.545(7) . . ?
C2b N3c 2.983(5) . . ?
C2b H0A 2.61(5) . . ?
C2b H0B 2.47(7) . . ?
C2b H2aA 2.60(3) . . ?
C2b H3b 1.81(5) . . ?
C2b H4bA 2.65(6) . . ?
C2b H4bB 2.66(5) . . ?
C2b H2cB 2.69(5) . . ?
N3b C4b' 2.393(8) . . ?
N3b N3b' 2.703(6) . . ?
N3b N3c 2.799(5) . . ?
N3b N3c' 2.870(5) . . ?
N3b O03 2.821(5) . . ?
N3b H2bA 1.99(5) . . ?
N3b H2bB 2.04(4) . . ?
N3b H4bA 2.00(5) . . ?
N3b H4bB 2.04(4) . . ?
N3b H3c' 2.61(4) . . ?
C4b N3b' 2.418(5) . . ?
C4b H2bB 2.45(5) . . ?
C4b H3b 1.80(5) . . ?
C4b H4b'A 2.04(5) . . ?
C4b H4b'B 2.11(6) . . ?
C4b H3b' 2.53(4) . . ?
C4b' C2b' 2.493(6) . . ?
C4b' H3b 2.52(6) . . ?
C4b' H4bA 2.13(4) . . ?
C4b' H4bB 2.06(4) . . ?
C4b' H3b' 1.83(4) . . ?
C4b' H2b'A 2.42(4) . . ?
N3b' N3c' 2.805(6) . . ?
N3b' C2c' 2.982(6) . . ?
N3b' C1' 2.510(5) . . ?
N3b' S2 3.719(4) . . ?
N3b' O23 2.958(5) . . ?
N3b' H3a 2.69(5) . . ?
N3b' H4bB 2.62(4) . . ?
N3b' H4b'A 2.03(4) . . ?
N3b' H4b'B 2.02(4) . . ?
N3b' H2b'A 1.97(5) . . ?
N3b' H2b'B 1.97(5) . . ?
C2b' C2c' 2.523(7) . . ?
C2b' N0' 2.464(6) . . ?
C2b' C01' 2.983(7) . . ?
C2b' H4b'B 2.61(4) . . ?
C2b' H3b' 1.84(5) . . ?
C2b' H2c'B 2.60(4) . . ?
C2b' H0'B 2.59(4) . . ?
C2b' H01'A 2.69(6) . . ?
C2c C4c 2.492(7) . . ?
C2c S2 3.865(5) . '1 545' ?
C2c H01A 2.48(5) . . ?
C2c H3c 1.99(4) . . ?
C2c H4cB 2.59(4) . . ?
N3c C4c' 2.410(6) . . ?
N3c N3c' 2.698(6) . . ?
N3c S1 3.543(4) . . ?
N3c O13 2.869(4) . . ?
N3c H3a' 2.61(4) . . ?
N3c H2cA 2.06(5) . . ?
N3c H2cB 1.95(5) . . ?
N3c H4cA 2.02(5) . . ?
N3c H4cB 1.97(3) . . ?
N3c H4c'A 2.62(4) . . ?
C4c N3c' 2.396(8) . . ?
C4c S1 3.854(5) . . ?
C4c H2cB 2.39(5) . . ?
C4c H3c 1.97(4) . . ?
C4c H4c'A 2.04(4) . . ?
C4c H4c'B 2.13(6) . . ?
C4c H3c' 2.57(6) . . ?
C4c' C2c' 2.484(9) . . ?
C4c' H3c 2.57(5) . . ?
C4c' H4cA 1.99(6) . . ?
C4c' H4cB 2.08(4) . . ?
C4c' H3c' 1.89(5) . . ?
C4c' H2c'A 2.47(5) . . ?
N3c' C1' 2.507(6) . . ?
N3c' O03 2.829(4) . . ?
N3c' H3b 2.68(4) . . ?
N3c' H4cB 2.61(5) . . ?
N3c' H4c'A 2.00(4) . . ?
N3c' H4c'B 2.05(6) . . ?
N3c' H2c'A 2.01(4) . . ?
N3c' H2c'B 1.95(5) . . ?
C2c' N0' 2.406(6) . . ?
C2c' H2a'A 2.62(3) . . ?
C2c' H4c'A 2.62(5) . . ?
C2c' H3c' 1.87(4) . . ?
C2c' H0'A 2.54(4) . . ?
C2c' H0'B 2.44(5) . . ?
C1' C01' 2.568(7) . . ?
C1' H2a'A 2.05(4) . . ?
C1' H2a'B 2.04(3) . . ?
C1' H2b'A 2.01(5) . . ?
C1' H2b'B 2.04(5) . . ?
C1' H2c'A 1.98(4) . . ?
C1' H2c'B 2.02(3) . . ?
C1' H0'A 1.98(4) . . ?
C1' H0'B 1.98(5) . . ?
N0' C02' 2.447(7) . . ?
N0' O1' 2.697(6) . . ?
N0' S1 3.727(4) . '2 777' ?
N0' O12 2.671(5) . '1 554' ?
N0' O14 2.750(6) . '2 777' ?
N0' H2a'A 2.66(5) . . ?
N0' H2a'B 2.60(4) . . ?
N0' H2b'A 2.56(4) . . ?
N0' H2c'A 2.44(5) . . ?
N0' H2c'B 2.62(3) . . ?
N0' H01'A 2.06(7) . . ?
N0' H01'B 2.11(4) . . ?
C01' O1' 2.388(7) . . ?
C01' O2' 2.314(8) . . ?
C01' H0'A 1.97(5) . . ?
C01' H0'B 2.05(4) . . ?
C02' H0'A 2.61(5) . . ?
C02' H0'B 2.63(4) . . ?
C02' H01'A 2.01(6) . . ?
C02' H01'B 2.08(6) . . ?
C02' H2' 1.85(7) . . ?
O1' O2' 2.234(5) . . ?
O1' H2c'B 2.63(4) . '2 776' ?
O1' H0'A 2.64(6) . . ?
O1' H0'B 2.61(4) . . ?
O1' H2' 2.40(7) . . ?
O2' H01'A 2.48(6) . . ?
O2' H01'B 2.53(6) . . ?
S1 O02 3.582(5) . '1 556' ?
S1 O04 3.790(5) . . ?
S1 O05 3.894(5) . . ?
S1 H3a' 3.45(6) . . ?
S1 H2a'A 3.66(4) . '2 777' ?
S1 H2b'A 3.42(5) . '1 556' ?
S1 H2cA 3.60(4) . . ?
S1 H3c 2.74(5) . . ?
S1 H4cA 3.40(4) . . ?
S1 H4c'A 3.56(5) . . ?
S1 H2c'A 3.18(4) . '2 777' ?
S1 H2c'B 3.29(5) . '1 556' ?
S1 H0'A 2.85(5) . '2 777' ?
S1 H0'B 3.09(4) . '1 556' ?
S1 H02B 2.83(7) . '1 556' ?
S1 H04A 3.15(5) . . ?
S1 H05B 3.29(8) . . ?
O11 O12 2.404(4) . . ?
O11 O13 2.362(7) . . ?
O11 O14 2.386(5) . . ?
O11 O05 2.751(7) . . ?
O11 H2cA 2.58(4) . . ?
O11 H3c 2.66(6) . . ?
O11 H05B 2.03(7) . . ?
O12 O13 2.343(6) . . ?
O12 O14 2.356(5) . . ?
O12 O02 2.982(7) . '1 556' ?
O12 H2c'A 2.57(4) . '2 777' ?
O12 H0'B 1.70(4) . '1 556' ?
O12 H02B 2.29(9) . '1 556' ?
O13 O14 2.363(7) . . ?
O13 H3a' 2.03(6) . . ?
O13 H3c 1.97(4) . . ?
O13 H02B 2.43(6) . '1 556' ?
O14 O04 2.786(6) . . ?
O14 H2a'A 2.49(4) . '2 777' ?
O14 H0'A 1.86(5) . '2 777' ?
O14 H04A 2.03(5) . . ?
S2 O01 3.736(6) . . ?
S2 O05 3.732(4) . '1 565' ?
S2 H0B 2.85(6) . '1 565' ?
S2 H01A 3.59(4) . '1 565' ?
S2 H2 2.92(8) . '2 677' ?
S2 H3a 3.25(5) . . ?
S2 H4a'B 3.11(4) . . ?
S2 H2bA 3.59(5) . '1 565' ?
S2 H2bB 3.20(4) . '2 676' ?
S2 H3b' 2.99(5) . . ?
S2 H2b'B 3.50(4) . . ?
S2 H2cB 3.01(5) . '1 565' ?
S2 H01a 3.03(8) . . ?
S2 H05A 2.70(7) . '1 565' ?
O21 O22 2.398(5) . . ?
O21 O23 2.412(5) . . ?
O21 O24 2.402(4) . . ?
O21 H0B 1.80(5) . '1 565' ?
O21 H2bA 2.57(5) . '1 565' ?
O21 H2bB 2.26(4) . '2 676' ?
O22 O23 2.410(4) . . ?
O22 O24 2.386(5) . . ?
O22 O05 2.732(5) . '1 565' ?
O22 H01A 2.61(4) . '1 565' ?
O22 H2 1.89(8) . '2 677' ?
O22 H05A 1.58(6) . '1 565' ?
O23 O24 2.410(5) . . ?
O23 H3a 2.15(5) . . ?
O23 H3b' 2.23(5) . . ?
O24 O01 2.785(7) . . ?
O24 H2b'B 2.36(4) . . ?
O24 H01a 2.01(8) . . ?
Cl O01 3.043(4) . '1 556' ?
Cl H0A 2.44(4) . '2 677' ?
Cl H01B 2.60(4) . . ?
Cl H2aA 2.96(4) . '2 677' ?
Cl H2aB 2.70(4) . . ?
Cl H4b'A 2.61(5) . '1 556' ?
Cl H01b 2.13(6) . '1 556' ?
O01 O02 2.787(7) . . ?
O01 O03 2.756(7) . '1 565' ?
O01 H02A 1.93(6) . . ?
O01 H03B 1.99(7) . '1 565' ?
O03 O05 2.693(7) . '1 554' ?
O03 H3b 2.08(5) . . ?
O03 H4cB 2.70(5) . . ?
O03 H3c' 2.04(3) . . ?
O04 O05 2.860(9) . . ?
O04 H2a'B 2.41(4) . '1 545' ?
O04 H01'B 2.29(5) . '1 545' ?
O05 H03A 1.81(6) . '1 556' ?
O05 H04B 1.92(9) . . ?
H0A H0B 1.48(7) . . ?
H0A H01B 2.40(6) . . ?
H0A H2aA 2.39(6) . . ?
H0B H2bA 2.35(8) . . ?
H01A H01B 1.50(7) . . ?
H01A H2cA 2.07(7) . . ?
H01B H2aB 2.32(9) . . ?
H2aA H2aB 1.59(6) . . ?
H2aA H3a 1.95(6) . . ?
H2aB H3a 2.28(8) . . ?
H2aB H4aA 2.30(6) . . ?
H2aB H4aB 2.25(5) . . ?
H3a H4aA 2.11(5) . . ?
H3a H3b' 2.27(8) . . ?
H4aA H4aB 1.58(7) . . ?
H4aA H4a'B 2.34(7) . . ?
H4aB H4a'A 2.39(7) . . ?
H4a'A H4a'B 1.51(6) . . ?
H4a'A H3a' 2.20(6) . . ?
H4a'B H2a'B 2.37(6) . . ?
H3a' H2a'A 1.98(7) . . ?
H3a' H2a'B 2.36(8) . . ?
H3a' H3c 2.03(7) . . ?
H2a'A H2a'B 1.57(6) . . ?
H2a'B H01'B 2.22(8) . . ?
H2bA H2bB 1.53(6) . . ?
H2bA H3b 1.95(8) . . ?
H2bB H3b 2.36(6) . . ?
H2bB H4bA 2.38(8) . . ?
H3b H4bA 2.04(7) . . ?
H3b H3c' 2.22(6) . . ?
H4bA H4bB 1.59(5) . . ?
H4bB H4b'A 2.35(7) . . ?
H4b'A H4b'B 1.42(7) . . ?
H4b'A H3b' 2.15(6) . . ?
H4b'B H2b'A 2.32(6) . . ?
H3b' H2b'A 2.37(7) . . ?
H3b' H2b'B 1.98(7) . . ?
H2b'A H2b'B 1.56(6) . . ?
H2b'A H0'B 2.34(6) . . ?
H2b'B H01'A 2.27(8) . . ?
H2cA H2cB 1.61(5) . . ?
H2cA H3c 2.11(7) . . ?
H2cB H4cB 2.31(7) . . ?
H3c H4cA 2.22(6) . . ?
H4cA H4cB 1.57(6) . . ?
H4cA H4c'A 2.28(7) . . ?
H4c'A H4c'B 1.54(6) . . ?
H4c'B H3c' 2.19(7) . . ?
H3c' H2c'B 1.95(7) . . ?
H2c'A H2c'B 1.53(6) . . ?
H2c'A H0'A 2.24(6) . . ?
H2c'B H0'B 2.30(6) . . ?
H0'A H0'B 1.56(6) . . ?
H0'A H01'B 2.34(6) . . ?
H0'B H01'A 2.37(7) . . ?
H01'A H01'B 1.59(8) . . ?
H01a H01b 1.43(9) . . ?
H01b H03B 2.36(11) . '1 565' ?
H02A H02B 1.32(10) . . ?
H03A H03B 1.36(10) . . ?
H03A H05B 2.19(12) . '1 554' ?
H04A H04B 1.41(11) . . ?
H04B H05B 2.22(11) . . ?
H05A H05B 1.45(9) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
