#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:25:32 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345042.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_4345042
loop_
_publ_author_name
'Jones, Jason R.'
'Ziller, Joseph W.'
'Borovik, A. S.'
_publ_section_title
;
 Modulating the Primary and Secondary Coordination Spheres within a Series
 of Co(II)-OH Complexes.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1112
_journal_page_last               1120
_journal_paper_doi               10.1021/acs.inorgchem.6b01956
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C81 H102 Co3 K6 N12 O21 S9'
_chemical_formula_weight         2279.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.2036(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4569(14)
_cell_length_b                   32.796(2)
_cell_length_c                   18.3948(13)
_cell_measurement_reflns_used    9572
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.18
_cell_volume                     10943.2(13)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            113990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.709
_diffrn_reflns_theta_min         1.446
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.159
_refine_diff_density_max         2.607
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         20819
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+72.1580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17114
_reflns_number_total             20819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01956_si_003.cif
_cod_data_source_block           asb414
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345041--4345042.cif.
;
_cod_original_cell_volume        10943.1(13)
_cod_database_code               4345042
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31339(4) 0.54217(2) 0.40325(5) 0.03018(19) Uani 1 1 d . . . . .
Co2 Co 0.62708(4) 0.76815(3) 0.31294(4) 0.0376(2) Uani 1 1 d . . . . .
Co3 Co 0.96424(4) 0.73914(2) 0.28263(4) 0.02847(18) Uani 1 1 d . . . . .
K5 K 0.78140(7) 0.77065(4) 0.69517(7) 0.0321(3) Uani 1 1 d . . . . .
H8 H 0.711(4) 0.7187(7) 0.297(4) 0.046(19) Uiso 1 1 d D . . . .
K2 K 0.47872(8) 0.49750(4) 0.40689(8) 0.0413(3) Uani 1 1 d . . . . .
H1 H 0.410(4) 0.5662(13) 0.503(4) 0.05(2) Uiso 1 1 d D . . . .
K1 K 0.50499(6) 0.61148(4) 0.46606(7) 0.0258(2) Uani 1 1 d . . . . .
K3 K 0.29584(6) 0.32692(4) 0.45959(7) 0.0323(3) Uani 1 1 d . . . . .
K4 K 0.83893(8) 0.72356(5) 0.42195(8) 0.0478(4) Uani 1 1 d . . . . .
H16 H 0.921(3) 0.771(2) 0.363(2) 0.05(2) Uiso 1 1 d D . . A 1
K6 K 0.8111(7) 0.8251(3) 0.3095(5) 0.058(3) Uani 0.2 1 d . . P B 2
K6A K 0.77544(11) 0.81563(7) 0.28894(11) 0.0330(4) Uani 0.8 1 d . . P B 1
S1 S 0.31409(8) 0.63179(5) 0.49564(10) 0.0394(4) Uani 1 1 d . . . . .
S2 S 0.37816(8) 0.56973(5) 0.26493(8) 0.0340(3) Uani 1 1 d . . . . .
S3 S 0.32547(8) 0.44795(5) 0.47407(11) 0.0419(4) Uani 1 1 d . . . . .
S4 S 0.58717(8) 0.79944(5) 0.13258(9) 0.0387(4) Uani 1 1 d . . . . .
S5 S 0.73895(10) 0.80960(8) 0.47506(9) 0.0625(6) Uani 1 1 d . . . . .
S6 S 0.61874(8) 0.67078(6) 0.35010(9) 0.0448(4) Uani 1 1 d . . . . .
S7 S 1.06262(7) 0.75549(5) 0.46951(8) 0.0338(3) Uani 1 1 d . . . . .
S8 S 0.88699(7) 0.81048(4) 0.14331(7) 0.0247(3) Uani 1 1 d . . . . .
S9 S 0.88855(11) 0.64695(6) 0.28526(10) 0.0490(4) Uani 1 1 d . . . . .
O1 O 0.4148(2) 0.54406(12) 0.4811(2) 0.0300(8) Uani 1 1 d D . . . .
O2 O 0.3929(2) 0.62341(13) 0.5268(3) 0.0462(11) Uani 1 1 d . . . . .
O3 O 0.2927(3) 0.67098(15) 0.4576(3) 0.0574(14) Uani 1 1 d . . . . .
O4 O 0.4473(2) 0.57036(12) 0.3308(2) 0.0315(8) Uani 1 1 d . . . . .
O5 O 0.3817(3) 0.55336(16) 0.1931(3) 0.0501(12) Uani 1 1 d . . . . .
O6 O 0.4039(2) 0.45454(13) 0.4937(3) 0.0441(11) Uani 1 1 d . . . . .
O7 O 0.3010(3) 0.40705(14) 0.4456(3) 0.0527(12) Uani 1 1 d . . . . .
O8 O 0.7128(3) 0.7438(2) 0.2931(3) 0.0229(12) Uiso 0.7 1 d D . P B 1
O9A O 0.7152(7) 0.7609(5) 0.2933(8) 0.030(3) Uiso 0.3 1 d . . P B -1
O10 O 0.6583(2) 0.78235(17) 0.1404(3) 0.0513(13) Uani 1 1 d . . . . .
O11 O 0.5678(2) 0.83538(16) 0.0831(3) 0.0520(13) Uani 1 1 d . . . . .
O12 O 0.7925(3) 0.79972(19) 0.4401(3) 0.0564(14) Uani 1 1 d . . . . .
O13 O 0.7585(4) 0.7969(2) 0.5541(4) 0.0787(18) Uiso 1 1 d . . . . .
O14 O 0.6973(2) 0.67844(15) 0.3895(2) 0.0419(11) Uani 1 1 d . . . . .
O15 O 0.5856(2) 0.64866(16) 0.3976(2) 0.0447(11) Uani 1 1 d . . . . .
O16 O 0.8915(2) 0.76492(14) 0.3181(2) 0.0351(9) Uani 1 1 d D . . . .
O17 O 0.9906(2) 0.7579(2) 0.4727(2) 0.0597(15) Uani 1 1 d . . . . .
O18 O 1.1155(3) 0.73243(17) 0.5315(2) 0.0567(14) Uani 1 1 d . . . . .
O19 O 0.82481(19) 0.80705(12) 0.1692(2) 0.0296(8) Uani 1 1 d . . . . .
O20 O 0.8644(2) 0.81333(12) 0.0589(2) 0.0327(9) Uani 1 1 d . . . . .
O21 O 0.8431(2) 0.67043(15) 0.3153(3) 0.0490(12) Uani 1 1 d . . . . .
O22 O 0.8499(3) 0.61494(17) 0.2300(3) 0.0698(16) Uani 1 1 d . . . . .
N1 N 0.1930(3) 0.54158(18) 0.3259(3) 0.0422(13) Uani 1 1 d . . . . .
N2 N 0.2736(3) 0.59485(16) 0.4434(3) 0.0376(12) Uani 1 1 d . . . . .
N3 N 0.3189(3) 0.54813(17) 0.2910(3) 0.0385(12) Uani 1 1 d . . . . .
N4 N 0.2815(3) 0.48188(17) 0.4160(4) 0.0485(15) Uani 1 1 d . . . . .
N5 N 0.5164(3) 0.7865(2) 0.3214(3) 0.0526(16) Uani 1 1 d . . . . .
N6 N 0.5855(3) 0.80726(16) 0.2155(3) 0.0363(11) Uani 1 1 d . . . . .
N7 N 0.6612(3) 0.7960(3) 0.4197(4) 0.073(2) Uani 1 1 d . . . . .
N8 N 0.5795(3) 0.7120(2) 0.3203(3) 0.0530(16) Uani 1 1 d . . . . .
N9 N 1.0529(3) 0.71841(19) 0.2417(3) 0.0430(13) Uani 1 1 d . . . . .
N10 N 1.0559(3) 0.7412(2) 0.3857(3) 0.0473(15) Uani 1 1 d . . . . .
N11 N 0.9444(2) 0.77665(15) 0.1813(3) 0.0297(10) Uani 1 1 d . . . . .
N12 N 0.9309(4) 0.67778(18) 0.2516(4) 0.0583(17) Uani 1 1 d . . . . .
C1 C 0.1550(4) 0.5664(3) 0.3647(5) 0.071(3) Uani 1 1 d . . . . .
H1A H 0.1473 0.5500 0.4063 0.085 Uiso 1 1 calc R U . . .
H1B H 0.1058 0.5738 0.3265 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1944(4) 0.6041(2) 0.3993(5) 0.0554(19) Uani 1 1 d . . . . .
H2A H 0.1720 0.6162 0.4348 0.066 Uiso 1 1 calc R U . . .
H2B H 0.1902 0.6241 0.3576 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1878(4) 0.5593(3) 0.2499(4) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.1918 0.5894 0.2544 0.068 Uiso 1 1 calc R U . . .
H3B H 0.1392 0.5526 0.2098 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2476(4) 0.5430(3) 0.2258(4) 0.0559(19) Uani 1 1 d . . . . .
H4A H 0.2388 0.5138 0.2122 0.067 Uiso 1 1 calc R U . . .
H4B H 0.2485 0.5579 0.1793 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1660(4) 0.5000(3) 0.3151(6) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.1778 0.4871 0.2724 0.083 Uiso 1 1 calc R U . . .
H5B H 0.1117 0.5001 0.3001 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2006(3) 0.4752(3) 0.3896(5) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.1816 0.4844 0.4300 0.079 Uiso 1 1 calc R U . . .
H6B H 0.1889 0.4459 0.3792 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2866(3) 0.63305(19) 0.5784(4) 0.0374(14) Uani 1 1 d . . . . .
C8 C 0.3174(5) 0.6068(3) 0.6387(5) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.3539 0.5880 0.6373 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2952(6) 0.6077(3) 0.7021(5) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.3196 0.5908 0.7458 0.089 Uiso 1 1 calc R U . . .
C10 C 0.2382(5) 0.6327(2) 0.7032(4) 0.0543(18) Uani 1 1 d . . . . .
C11 C 0.2103(3) 0.6602(2) 0.6438(4) 0.0408(14) Uani 1 1 d . . . . .
H11 H 0.1740 0.6792 0.6455 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2341(3) 0.66082(19) 0.5814(4) 0.0379(14) Uani 1 1 d . . . . .
H12 H 0.2145 0.6802 0.5409 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2092(7) 0.6314(3) 0.7699(6) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.2081 0.6591 0.7895 0.126 Uiso 1 1 calc R U . . .
H13B H 0.2416 0.6142 0.8121 0.126 Uiso 1 1 calc R U . . .
H13C H 0.1592 0.6200 0.7510 0.126 Uiso 1 1 calc R U . . .
C14 C 0.3510(3) 0.6214(2) 0.2445(4) 0.0389(14) Uani 1 1 d . . . . .
C15 C 0.3294(3) 0.6435(2) 0.2970(4) 0.0402(15) Uani 1 1 d . . . . .
H15 H 0.3292 0.6309 0.3434 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3081(3) 0.6839(2) 0.2823(4) 0.0440(16) Uani 1 1 d . . . . .
H16A H 0.2941 0.6988 0.3190 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3070(3) 0.7029(2) 0.2138(4) 0.0486(18) Uani 1 1 d . . . . .
C18 C 0.3289(4) 0.6806(3) 0.1623(4) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.3288 0.6931 0.1157 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3511(4) 0.6403(2) 0.1769(4) 0.0516(19) Uani 1 1 d . . . . .
H19 H 0.3665 0.6257 0.1409 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2814(4) 0.7465(2) 0.1972(6) 0.067(3) Uani 1 1 d . . . . .
H20A H 0.3132 0.7610 0.1750 0.100 Uiso 1 1 calc R U . . .
H20B H 0.2840 0.7598 0.2458 0.100 Uiso 1 1 calc R U . . .
H20C H 0.2305 0.7469 0.1601 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3044(3) 0.4539(2) 0.5590(4) 0.0456(16) Uani 1 1 d . . . . .
C22 C 0.2654(4) 0.4252(2) 0.5825(5) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.2524 0.4002 0.5549 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2451(4) 0.4323(2) 0.6457(6) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.2173 0.4123 0.6604 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2639(4) 0.4672(3) 0.6873(5) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.3048(7) 0.4960(3) 0.6634(6) 0.090(3) Uani 1 1 d . . . . .
H25 H 0.3194 0.5206 0.6919 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3243(6) 0.4892(3) 0.5997(6) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.3515 0.5092 0.5841 0.096 Uiso 1 1 calc R U . . .
C27 C 0.2419(6) 0.4754(3) 0.7571(6) 0.073(2) Uani 1 1 d . . . . .
H27A H 0.2862 0.4767 0.8045 0.110 Uiso 1 1 calc R U . . .
H27B H 0.2097 0.4534 0.7621 0.110 Uiso 1 1 calc R U . . .
H27C H 0.2155 0.5014 0.7499 0.110 Uiso 1 1 calc R U . . .
C28 C 0.4724(3) 0.8059(2) 0.2460(4) 0.0442(16) Uani 1 1 d . . . . .
H28A H 0.4334 0.8231 0.2530 0.053 Uiso 1 1 calc R U . . .
H28B H 0.4482 0.7845 0.2072 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5212(3) 0.8318(2) 0.2163(4) 0.0433(15) Uani 1 1 d . . . . .
H29A H 0.4925 0.8416 0.1630 0.052 Uiso 1 1 calc R U . . .
H29B H 0.5388 0.8559 0.2505 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5326(4) 0.8139(3) 0.3872(4) 0.071(3) Uani 1 1 d . . . . .
H30A H 0.4905 0.8144 0.4053 0.085 Uiso 1 1 calc R U . . .
H30B H 0.5399 0.8418 0.3710 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6019(4) 0.8000(4) 0.4534(5) 0.075(3) Uani 1 1 d . . . . .
H31A H 0.6163 0.8202 0.4962 0.090 Uiso 1 1 calc R U . . .
H31B H 0.5933 0.7734 0.4744 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4799(4) 0.7481(3) 0.3347(4) 0.060(2) Uani 1 1 d . . . . .
H32A H 0.4964 0.7425 0.3913 0.072 Uiso 1 1 calc R U . . .
H32B H 0.4258 0.7521 0.3149 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4980(3) 0.7130(3) 0.2950(5) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.4755 0.7163 0.2377 0.070 Uiso 1 1 calc R U . . .
H33B H 0.4795 0.6874 0.3098 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5191(4) 0.7627(2) 0.0853(4) 0.0430(16) Uani 1 1 d . . . . .
C35 C 0.521(2) 0.7214(17) 0.095(2) 0.074(14) Uani 0.5 1 d . . P C 2
H35 H 0.5653 0.7105 0.1314 0.088 Uiso 0.5 1 calc R U P C 2
C35A C 0.5435(15) 0.7211(10) 0.1086(19) 0.028(5) Uani 0.5 1 d . . P C 1
H35A H 0.5912 0.7149 0.1451 0.033 Uiso 0.5 1 calc R U P C 1
C36 C 0.465(3) 0.6930(12) 0.059(3) 0.074(15) Uani 0.5 1 d . . P C 2
H36 H 0.4729 0.6647 0.0693 0.089 Uiso 0.5 1 calc R U P C 2
C36A C 0.4928(16) 0.6921(16) 0.074(2) 0.047(7) Uani 0.5 1 d . . P C 1
H36A H 0.5046 0.6643 0.0876 0.056 Uiso 0.5 1 calc R U P C 1
C37 C 0.4233(14) 0.7016(14) 0.019(2) 0.042(9) Uani 0.5 1 d . . P C 1
C37A C 0.396(2) 0.7070(14) 0.007(3) 0.065(10) Uani 0.5 1 d . . P C 2
C38 C 0.3978(5) 0.7456(3) -0.0011(4) 0.066(2) Uani 1 1 d . . . . .
H38 H 0.3494 0.7525 -0.0352 0.079 Uiso 0.5 1 calc R U P C 1
H38A H 0.3541 0.7564 -0.0388 0.079 Uiso 0.5 1 calc R U P C 2
C39 C 0.4511(4) 0.7749(2) 0.0343(4) 0.0484(17) Uani 1 1 d . . . . .
H39 H 0.4408 0.8030 0.0233 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3685(10) 0.6703(11) -0.0212(13) 0.059(7) Uani 0.5 1 d . . P C 1
H40A H 0.3189 0.6805 -0.0296 0.089 Uiso 0.5 1 calc R U P C 1
H40B H 0.3778 0.6455 0.0107 0.089 Uiso 0.5 1 calc R U P C 1
H40C H 0.3725 0.6640 -0.0717 0.089 Uiso 0.5 1 calc R U P C 1
C40A C 0.3332(19) 0.6771(11) -0.036(2) 0.103(12) Uani 0.5 1 d . . P C 2
H40D H 0.2885 0.6848 -0.0266 0.155 Uiso 0.5 1 calc R U P C 2
H40E H 0.3476 0.6493 -0.0171 0.155 Uiso 0.5 1 calc R U P C 2
H40F H 0.3235 0.6782 -0.0922 0.155 Uiso 0.5 1 calc R U P C 2
C41 C 0.7376(5) 0.8625(2) 0.4822(5) 0.079(3) Uiso 1 1 d G . . D 1
C42 C 0.7785(5) 0.8839(3) 0.5491(4) 0.116(4) Uiso 1 1 d G . . D 1
H42 H 0.8087 0.8696 0.5943 0.139 Uiso 1 1 calc R U . D 1
C43 C 0.7751(6) 0.9263(3) 0.5499(6) 0.157(6) Uiso 1 1 d G . . D 1
H43 H 0.8030 0.9409 0.5956 0.188 Uiso 1 1 calc R U . D 1
C44 C 0.7309(7) 0.9472(2) 0.4838(8) 0.206(10) Uiso 1 1 d G . . D 1
C45 C 0.6901(6) 0.9257(3) 0.4168(6) 0.168(7) Uiso 1 1 d G . . D 1
H45 H 0.6598 0.9400 0.3717 0.202 Uiso 1 1 calc R U . D 1
C46 C 0.6934(5) 0.8834(3) 0.4160(4) 0.114(4) Uiso 1 1 d G . . D 1
H46 H 0.6655 0.8688 0.3703 0.137 Uiso 1 1 calc R U . D 1
C47 C 0.724(2) 0.9936(12) 0.489(2) 0.37(2) Uiso 1 1 d . . . D 1
H47A H 0.6954 1.0001 0.5213 0.554 Uiso 1 1 calc R U . D 1
H47B H 0.6999 1.0048 0.4365 0.554 Uiso 1 1 calc R U . D 1
H47C H 0.7737 1.0055 0.5124 0.554 Uiso 1 1 calc R U . D 1
C48 C 0.6091(7) 0.6325(4) 0.2652(6) 0.020(2) Uani 0.5 1 d . . P E 1
C48A C 0.6113(8) 0.6480(5) 0.2740(9) 0.033(4) Uiso 0.5 1 d . . P E 2
C49 C 0.6594(6) 0.6367(4) 0.2290(6) 0.018(2) Uani 0.5 1 d . . P E 1
H49 H 0.7006 0.6545 0.2489 0.022 Uiso 0.5 1 calc R U P E 1
C49A C 0.6627(10) 0.6528(6) 0.2365(11) 0.046(5) Uiso 0.5 1 d . . P E 2
H49A H 0.7037 0.6706 0.2575 0.055 Uiso 0.5 1 calc R U P E 2
C50 C 0.6473(6) 0.6137(5) 0.1617(7) 0.025(2) Uani 0.5 1 d . . P E 1
H50 H 0.6798 0.6164 0.1340 0.031 Uiso 0.5 1 calc R U P E 1
C50A C 0.6528(11) 0.6316(6) 0.1703(14) 0.057(6) Uiso 0.5 1 d . . P E 2
H50A H 0.6887 0.6347 0.1467 0.068 Uiso 0.5 1 calc R U P E 2
C51 C 0.5882(8) 0.5868(5) 0.1348(7) 0.036(3) Uani 0.5 1 d . . P E 1
C51A C 0.5941(15) 0.6058(7) 0.1346(14) 0.069(7) Uiso 0.5 1 d . . P E 2
C52 C 0.5415(7) 0.5832(5) 0.1762(8) 0.037(3) Uani 0.5 1 d . . P E 1
H52 H 0.5021 0.5641 0.1599 0.044 Uiso 0.5 1 calc R U P E 1
C52A C 0.5404(14) 0.6016(7) 0.1689(15) 0.078(8) Uiso 0.5 1 d . . P E 2
H52A H 0.4982 0.5850 0.1450 0.093 Uiso 0.5 1 calc R U P E 2
C53 C 0.5522(8) 0.6075(6) 0.2422(8) 0.029(3) Uani 0.5 1 d . . P E 1
H53 H 0.5192 0.6060 0.2696 0.034 Uiso 0.5 1 calc R U P E 1
C53A C 0.5499(19) 0.6219(8) 0.2378(19) 0.076(11) Uiso 0.5 1 d . . P E 2
H53A H 0.5144 0.6184 0.2616 0.092 Uiso 0.5 1 calc R U P E 2
C54 C 0.5794(11) 0.5613(6) 0.0636(10) 0.063(5) Uani 0.5 1 d . . P E 1
H54A H 0.5531 0.5360 0.0655 0.094 Uiso 0.5 1 calc R U P E 1
H54B H 0.6281 0.5546 0.0625 0.094 Uiso 0.5 1 calc R U P E 1
H54C H 0.5512 0.5766 0.0165 0.094 Uiso 0.5 1 calc R U P E 1
C54A C 0.5790(14) 0.5845(8) 0.0556(15) 0.087(7) Uiso 0.5 1 d . . P E 2
H54D H 0.5484 0.5603 0.0521 0.130 Uiso 0.5 1 calc R U P E 2
H54E H 0.6259 0.5763 0.0514 0.130 Uiso 0.5 1 calc R U P E 2
H54F H 0.5532 0.6033 0.0131 0.130 Uiso 0.5 1 calc R U P E 2
C55 C 1.1256(6) 0.7285(4) 0.3059(6) 0.027(2) Uiso 0.5 1 d . . P F 1
H55A H 1.1639 0.7097 0.3019 0.033 Uiso 0.5 1 calc R U P F 1
H55B H 1.1401 0.7566 0.2978 0.033 Uiso 0.5 1 calc R U P F 1
C55A C 1.1108(10) 0.7053(6) 0.3028(10) 0.062(4) Uiso 0.5 1 d . . P F 2
H55C H 1.1557 0.7086 0.2900 0.075 Uiso 0.5 1 calc R U P F 2
H55D H 1.1043 0.6757 0.3094 0.075 Uiso 0.5 1 calc R U P F 2
C56 C 1.1236(5) 0.7257(3) 0.3787(5) 0.070(2) Uiso 1 1 d . . . . .
H56A H 1.1659 0.7410 0.4151 0.084 Uiso 0.5 1 calc R U P F 1
H56B H 1.1296 0.6968 0.3949 0.084 Uiso 0.5 1 calc R U P F 1
H56C H 1.1469 0.7061 0.4214 0.084 Uiso 0.5 1 calc R U P F 2
H56D H 1.1583 0.7486 0.3848 0.084 Uiso 0.5 1 calc R U P F 2
C57 C 1.0431(6) 0.7345(4) 0.1660(6) 0.031(2) Uani 0.5 1 d . . P F 1
H57A H 1.0131 0.7151 0.1257 0.037 Uiso 0.5 1 calc R U P F 1
H57B H 1.0919 0.7368 0.1608 0.037 Uiso 0.5 1 calc R U P F 1
C57A C 1.0681(6) 0.7576(4) 0.2004(7) 0.030(2) Uiso 0.5 1 d . . P F 2
H57C H 1.0959 0.7775 0.2408 0.036 Uiso 0.5 1 calc R U P F 2
H57D H 1.0996 0.7500 0.1706 0.036 Uiso 0.5 1 calc R U P F 2
C58 C 1.0059(4) 0.7758(2) 0.1512(4) 0.0463(17) Uani 1 1 d . . . . .
H58A H 1.0423 0.7972 0.1774 0.056 Uiso 0.5 1 calc R U P F 1
H58B H 0.9865 0.7816 0.0945 0.056 Uiso 0.5 1 calc R U P F 1
H58C H 0.9892 0.7612 0.1007 0.056 Uiso 0.5 1 calc R U P F 2
H58D H 1.0178 0.8041 0.1414 0.056 Uiso 0.5 1 calc R U P F 2
C59 C 1.0443(7) 0.6708(4) 0.2362(8) 0.042(3) Uiso 0.5 1 d . . P F 1
H59A H 1.0702 0.6601 0.2026 0.051 Uiso 0.5 1 calc R U P F 1
H59B H 1.0682 0.6589 0.2888 0.051 Uiso 0.5 1 calc R U P F 1
C59A C 1.0150(10) 0.6887(6) 0.1794(11) 0.069(5) Uiso 0.5 1 d . . P F 2
H59C H 1.0523 0.6736 0.1651 0.082 Uiso 0.5 1 calc R U P F 2
H59D H 0.9830 0.7037 0.1326 0.082 Uiso 0.5 1 calc R U P F 2
C60 C 0.9672(5) 0.6577(3) 0.2044(5) 0.066(2) Uiso 1 1 d . . . . .
H60A H 0.9440 0.6659 0.1491 0.080 Uiso 0.5 1 calc R U P F 1
H60B H 0.9636 0.6277 0.2079 0.080 Uiso 0.5 1 calc R U P F 1
H60C H 0.9295 0.6457 0.1574 0.080 Uiso 0.5 1 calc R U P F 2
H60D H 0.9988 0.6353 0.2348 0.080 Uiso 0.5 1 calc R U P F 2
C61 C 1.1022(4) 0.8039(3) 0.4797(4) 0.0565(19) Uani 1 1 d . . . . .
C62 C 1.0998(6) 0.8259(3) 0.4160(6) 0.074(3) Uani 1 1 d . . . . .
H62 H 1.0768 0.8149 0.3651 0.089 Uiso 1 1 calc R U . . .
C63 C 1.1311(7) 0.8647(3) 0.4256(6) 0.094(3) Uani 1 1 d . . . . .
H63 H 1.1307 0.8799 0.3814 0.112 Uiso 1 1 calc R U . . .
C64 C 1.1625(8) 0.8811(3) 0.4994(7) 0.102(4) Uani 1 1 d . . . . .
C65 C 1.1632(7) 0.8589(3) 0.5609(6) 0.094(4) Uani 1 1 d . . . . .
H65 H 1.1828 0.8701 0.6119 0.113 Uiso 1 1 calc R U . . .
C66 C 1.1363(5) 0.8210(3) 0.5504(5) 0.068(2) Uani 1 1 d . . . . .
H66 H 1.1415 0.8052 0.5954 0.081 Uiso 1 1 calc R U . . .
C67 C 1.1976(11) 0.9246(4) 0.5082(10) 0.164(7) Uani 1 1 d . . . . .
H67A H 1.1631 0.9446 0.5151 0.246 Uiso 1 1 calc R U . . .
H67B H 1.2081 0.9312 0.4614 0.246 Uiso 1 1 calc R U . . .
H67C H 1.2435 0.9251 0.5538 0.246 Uiso 1 1 calc R U . . .
C68 C 0.9295(3) 0.85827(19) 0.1783(4) 0.0342(13) Uani 1 1 d . . . . .
C69 C 0.9413(3) 0.8865(2) 0.1292(4) 0.0429(15) Uani 1 1 d . . . . .
H69 H 0.9248 0.8814 0.0747 0.051 Uiso 1 1 calc R U . . .
C70 C 0.9778(4) 0.9229(2) 0.1598(6) 0.061(2) Uani 1 1 d . . . . .
H70 H 0.9859 0.9423 0.1254 0.073 Uiso 1 1 calc R U . . .
C71 C 1.0019(4) 0.9313(3) 0.2368(7) 0.066(2) Uani 1 1 d . . . . .
C72 C 0.9783(16) 0.9089(11) 0.277(2) 0.062(10) Uani 0.5 1 d . . P G 1
H72 H 0.9847 0.9170 0.3283 0.074 Uiso 0.5 1 calc R U P G 1
C72A C 0.996(2) 0.8971(12) 0.2923(19) 0.081(12) Uani 0.5 1 d . . P B 2
H72A H 1.0171 0.9014 0.3470 0.098 Uiso 0.5 1 calc R U P B 2
C73 C 0.9422(13) 0.8716(8) 0.2482(15) 0.035(5) Uani 0.5 1 d . . P G 1
H73 H 0.9265 0.8554 0.2821 0.042 Uiso 0.5 1 calc R U P G 1
C73A C 0.9619(16) 0.8607(9) 0.2645(16) 0.052(7) Uani 0.5 1 d . . P B 2
H73A H 0.9592 0.8390 0.2976 0.062 Uiso 0.5 1 calc R U P B 2
C74 C 1.0441(5) 0.9700(3) 0.2716(8) 0.101(4) Uani 1 1 d . . . . .
H74A H 1.0246 0.9816 0.3093 0.152 Uiso 1 1 calc R U . . .
H74B H 1.0385 0.9898 0.2299 0.152 Uiso 1 1 calc R U . . .
H74C H 1.0964 0.9634 0.2979 0.152 Uiso 1 1 calc R U . . .
C75 C 0.9532(3) 0.6199(2) 0.3664(4) 0.0397(14) Uani 1 1 d . . . . .
C76 C 0.9984(4) 0.6414(2) 0.4305(4) 0.0469(16) Uani 1 1 d . . . . .
H76 H 0.9959 0.6703 0.4313 0.056 Uiso 1 1 calc R U . . .
C77 C 1.0473(4) 0.6206(3) 0.4936(5) 0.0561(19) Uani 1 1 d . . . . .
H77 H 1.0781 0.6355 0.5375 0.067 Uiso 1 1 calc R U . . .
C78 C 1.0522(4) 0.5788(3) 0.4939(5) 0.057(2) Uani 1 1 d . . . . .
C79 C 1.0056(4) 0.5572(2) 0.4289(5) 0.0548(19) Uani 1 1 d . . . . .
H79 H 1.0078 0.5283 0.4283 0.066 Uiso 1 1 calc R U . . .
C80 C 0.9563(4) 0.5779(2) 0.3654(4) 0.0476(16) Uani 1 1 d . . . . .
H80 H 0.9249 0.5631 0.3215 0.057 Uiso 1 1 calc R U . . .
C81 C 1.1096(4) 0.5567(3) 0.5605(6) 0.086(3) Uani 1 1 d . . . . .
H81A H 1.1585 0.5616 0.5583 0.129 Uiso 1 1 calc R U . . .
H81B H 1.0991 0.5274 0.5562 0.129 Uiso 1 1 calc R U . . .
H81C H 1.1084 0.5668 0.6101 0.129 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 N4 101.84(18) . .
O1 Co1 N3 108.38(18) . .
N4 Co1 N3 108.4(2) . .
O1 Co1 N2 96.65(18) . .
N4 Co1 N2 124.3(2) . .
N3 Co1 N2 114.6(2) . .
O1 Co1 N1 173.28(19) . .
N4 Co1 N1 77.4(2) . .
N3 Co1 N1 78.05(19) . .
N2 Co1 N1 78.5(2) . .
O1 Co1 K2 48.10(12) . .
N4 Co1 K2 84.87(15) . .
N3 Co1 K2 71.81(14) . .
N2 Co1 K2 140.93(14) . .
N1 Co1 K2 137.92(16) . .
O9A Co2 O8 16.3(4) . .
O9A Co2 N7 103.7(5) . .
O8 Co2 N7 110.5(2) . .
O9A Co2 N8 110.8(5) . .
O8 Co2 N8 94.5(3) . .
N7 Co2 N8 109.2(3) . .
O9A Co2 N6 90.5(5) . .
O8 Co2 N6 100.2(2) . .
N7 Co2 N6 115.8(3) . .
N8 Co2 N6 123.3(2) . .
O9A Co2 N5 169.8(5) . .
O8 Co2 N5 169.4(3) . .
N7 Co2 N5 78.7(2) . .
N8 Co2 N5 77.1(2) . .
N6 Co2 N5 79.53(19) . .
O9A Co2 K6A 34.2(5) . .
O8 Co2 K6A 50.5(2) . .
N7 Co2 K6A 85.7(2) . .
N8 Co2 K6A 144.94(17) . .
N6 Co2 K6A 72.44(13) . .
N5 Co2 K6A 137.80(19) . .
O16 Co3 N10 99.63(19) . .
O16 Co3 N12 108.1(2) . .
N10 Co3 N12 110.7(3) . .
O16 Co3 N11 96.76(17) . .
N10 Co3 N11 126.7(2) . .
N12 Co3 N11 111.5(2) . .
O16 Co3 N9 172.1(2) . .
N10 Co3 N9 78.7(2) . .
N12 Co3 N9 79.6(2) . .
N11 Co3 N9 78.42(18) . .
O16 Co3 K5 55.20(12) . 4_575
N10 Co3 K5 148.47(15) . 4_575
N12 Co3 K5 67.2(2) . 4_575
N11 Co3 K5 79.14(12) . 4_575
N9 Co3 K5 128.88(15) . 4_575
O13 K5 O8 142.0(2) . 4_576
O13 K5 O16 139.36(17) . 4_576
O8 K5 O16 78.37(15) 4_576 4_576
O13 K5 O19 94.87(17) . 4_576
O8 K5 O19 102.26(18) 4_576 4_576
O16 K5 O19 63.75(12) 4_576 4_576
O13 K5 O10 91.74(18) . 4_576
O8 K5 O10 64.03(16) 4_576 4_576
O16 K5 O10 109.81(16) 4_576 4_576
O19 K5 O10 69.31(14) 4_576 4_576
O13 K5 O21 114.73(19) . 4_576
O8 K5 O21 76.62(17) 4_576 4_576
O16 K5 O21 70.48(14) 4_576 4_576
O19 K5 O21 133.25(13) 4_576 4_576
O10 K5 O21 139.11(13) 4_576 4_576
O13 K5 N12 87.50(19) . 4_576
O8 K5 N12 119.88(17) 4_576 4_576
O16 K5 N12 67.10(15) 4_576 4_576
O19 K5 N12 104.10(14) 4_576 4_576
O10 K5 N12 173.28(15) 4_576 4_576
O21 K5 N12 46.48(14) 4_576 4_576
O13 K5 K6A 140.08(16) . 4_576
O8 K5 K6A 51.35(16) 4_576 4_576
O16 K5 K6A 51.49(10) 4_576 4_576
O19 K5 K6A 51.77(9) 4_576 4_576
O10 K5 K6A 58.72(12) 4_576 4_576
O21 K5 K6A 104.92(12) 4_576 4_576
N12 K5 K6A 118.58(13) 4_576 4_576
O13 K5 Co3 106.18(15) . 4_576
O8 K5 Co3 111.48(13) 4_576 4_576
O16 K5 Co3 35.70(8) 4_576 4_576
O19 K5 Co3 70.03(8) 4_576 4_576
O10 K5 Co3 136.61(13) 4_576 4_576
O21 K5 Co3 67.45(10) 4_576 4_576
N12 K5 Co3 37.87(12) 4_576 4_576
K6A K5 Co3 84.25(5) 4_576 4_576
O13 K5 S9 94.30(16) . 4_576
O8 K5 S9 100.35(15) 4_576 4_576
O16 K5 S9 77.39(10) 4_576 4_576
O19 K5 S9 129.23(9) 4_576 4_576
O10 K5 S9 159.71(11) 4_576 4_576
O21 K5 S9 23.83(10) 4_576 4_576
N12 K5 S9 26.92(11) 4_576 4_576
K6A K5 S9 122.95(6) 4_576 4_576
Co3 K5 S9 59.45(4) 4_576 4_576
O13 K5 S8 83.81(15) . 4_576
O8 K5 S8 120.81(16) 4_576 4_576
O16 K5 S8 64.29(9) 4_576 4_576
O19 K5 S8 20.41(8) 4_576 4_576
O10 K5 S8 86.77(11) 4_576 4_576
O21 K5 S8 124.80(10) 4_576 4_576
N12 K5 S8 86.52(11) 4_576 4_576
K6A K5 S8 69.46(4) 4_576 4_576
Co3 K5 S8 57.39(3) 4_576 4_576
S9 K5 S8 113.12(5) 4_576 4_576
O13 K5 K6 141.1(2) . 4_576
O16 K5 K6 42.1(2) 4_576 4_576
O19 K5 K6 47.64(16) 4_576 4_576
O10 K5 K6 67.7(2) 4_576 4_576
O21 K5 K6 101.5(2) 4_576 4_576
N12 K5 K6 109.1(2) 4_576 4_576
Co3 K5 K6 74.1(2) 4_576 4_576
S9 K5 K6 116.61(19) 4_576 4_576
S8 K5 K6 63.19(15) 4_576 4_576
O1 K2 O1 105.80(11) . 3_666
O1 K2 O4 72.45(12) . .
O1 K2 O4 143.25(13) 3_666 .
O1 K2 O6 76.43(13) . 3_666
O1 K2 O6 64.59(12) 3_666 3_666
O4 K2 O6 79.81(12) . 3_666
O1 K2 O6 64.54(13) . .
O1 K2 O6 74.53(12) 3_666 .
O4 K2 O6 130.39(12) . .
O6 K2 O6 111.34(10) 3_666 .
O1 K2 K2 53.78(9) . 3_666
O1 K2 K2 52.02(9) 3_666 3_666
O4 K2 K2 115.14(11) . 3_666
O6 K2 K2 56.50(10) 3_666 3_666
O6 K2 K2 54.85(10) . 3_666
O1 K2 Co1 33.84(8) . .
O1 K2 Co1 132.00(10) 3_666 .
O4 K2 Co1 65.85(8) . .
O6 K2 Co1 107.43(10) 3_666 .
O6 K2 Co1 64.71(9) . .
K2 K2 Co1 83.14(5) 3_666 .
O1 K2 S2 75.92(9) . .
O1 K2 S2 164.83(10) 3_666 .
O4 K2 S2 22.17(9) . .
O6 K2 S2 101.88(9) 3_666 .
O6 K2 S2 118.65(9) . .
K2 K2 S2 127.58(7) 3_666 .
Co1 K2 S2 56.61(3) . .
O1 K2 K1 48.39(9) . .
O1 K2 K1 106.59(10) 3_666 .
O4 K2 K1 43.99(9) . .
O6 K2 K1 44.67(9) 3_666 .
O6 K2 K1 110.92(11) . .
K2 K2 K1 72.26(5) 3_666 .
Co1 K2 K1 68.28(3) . .
S2 K2 K1 62.86(4) . .
O1 K2 K1 99.11(9) . 3_666
O1 K2 K1 42.90(9) 3_666 3_666
O4 K2 K1 170.22(9) . 3_666
O6 K2 K1 103.38(9) 3_666 3_666
O6 K2 K1 39.83(8) . 3_666
K2 K2 K1 61.03(4) 3_666 3_666
Co1 K2 K1 104.40(4) . 3_666
S2 K2 K1 152.27(5) . 3_666
K1 K2 K1 133.29(4) . 3_666
O15 K1 O4 84.93(13) . .
O15 K1 O11 84.59(15) . 4_576
O4 K1 O11 168.27(16) . 4_576
O15 K1 O6 93.23(14) . 3_666
O4 K1 O6 82.28(14) . 3_666
O11 K1 O6 103.55(16) 4_576 3_666
O15 K1 O2 143.62(15) . .
O4 K1 O2 108.22(13) . .
O11 K1 O2 77.65(13) 4_576 .
O6 K1 O2 121.58(14) 3_666 .
O15 K1 O1 152.07(14) . .
O4 K1 O1 69.02(12) . .
O11 K1 O1 122.18(14) 4_576 .
O6 K1 O1 74.02(11) 3_666 .
O2 K1 O1 58.99(12) . .
O15 K1 S3 76.22(11) . 3_666
O4 K1 S3 92.32(9) . 3_666
O11 K1 S3 90.27(11) 4_576 3_666
O6 K1 S3 20.60(9) 3_666 3_666
O2 K1 S3 134.55(11) . 3_666
O1 K1 S3 94.39(8) . 3_666
O15 K1 K2 110.65(12) . .
O4 K1 K2 44.66(9) . .
O11 K1 K2 145.47(13) 4_576 .
O6 K1 K2 46.89(10) 3_666 .
O2 K1 K2 101.72(10) . .
O1 K1 K2 42.95(8) . .
S3 K1 K2 65.28(4) 3_666 .
O15 K1 K3 44.35(10) . 3_666
O4 K1 K3 125.26(9) . 3_666
O11 K1 K3 47.17(9) 4_576 3_666
O6 K1 K3 81.90(9) 3_666 3_666
O2 K1 K3 124.63(10) . 3_666
O1 K1 K3 150.20(8) . 3_666
S3 K1 K3 61.57(4) 3_666 3_666
K2 K1 K3 125.18(4) . 3_666
O15 K1 K2 135.83(11) . 3_666
O4 K1 K2 90.59(9) . 3_666
O11 K1 K2 100.60(13) 4_576 3_666
O6 K1 K2 42.72(9) 3_666 3_666
O2 K1 K2 79.14(10) . 3_666
O1 K1 K2 39.42(8) . 3_666
S3 K1 K2 60.05(3) 3_666 3_666
K2 K1 K2 46.71(4) . 3_666
K3 K1 K2 110.89(4) 3_666 3_666
O7 K3 O14 99.94(16) . 3_666
O7 K3 O10 115.58(17) . 2_645
O14 K3 O10 137.63(16) 3_666 2_645
O7 K3 O19 101.72(15) . 2_645
O14 K3 O19 124.98(12) 3_666 2_645
O10 K3 O19 71.21(12) 2_645 2_645
O7 K3 O15 76.62(15) . 3_666
O14 K3 O15 51.00(11) 3_666 3_666
O10 K3 O15 114.11(14) 2_645 3_666
O19 K3 O15 174.66(12) 2_645 3_666
O7 K3 O11 79.44(15) . 2_645
O14 K3 O11 122.77(13) 3_666 2_645
O10 K3 O11 49.36(12) 2_645 2_645
O19 K3 O11 110.66(12) 2_645 2_645
O15 K3 O11 74.17(12) 3_666 2_645
O7 K3 O20 102.01(13) . 2_645
O14 K3 O20 77.06(11) 3_666 2_645
O10 K3 O20 114.56(12) 2_645 2_645
O19 K3 O20 49.21(10) 2_645 2_645
O15 K3 O20 125.90(11) 3_666 2_645
O11 K3 O20 159.85(12) 2_645 2_645
O7 K3 S6 93.33(13) . 3_666
O14 K3 S6 26.00(9) 3_666 3_666
O10 K3 S6 124.41(12) 2_645 3_666
O19 K3 S6 150.46(9) 2_645 3_666
O15 K3 S6 26.22(8) 3_666 3_666
O11 K3 S6 96.92(10) 2_645 3_666
O20 K3 S6 103.03(8) 2_645 3_666
O7 K3 S8 99.90(11) . 2_645
O14 K3 S8 102.17(9) 3_666 2_645
O10 K3 S8 94.04(10) 2_645 2_645
O19 K3 S8 24.38(8) 2_645 2_645
O15 K3 S8 150.47(9) 3_666 2_645
O11 K3 S8 134.67(10) 2_645 2_645
O20 K3 S8 25.21(7) 2_645 2_645
S6 K3 S8 128.16(5) 3_666 2_645
O7 K3 S4 99.10(12) . 2_645
O14 K3 S4 133.65(10) 3_666 2_645
O10 K3 S4 24.26(9) 2_645 2_645
O19 K3 S4 91.39(8) 2_645 2_645
O15 K3 S4 93.88(9) 3_666 2_645
O11 K3 S4 25.17(8) 2_645 2_645
O20 K3 S4 138.20(8) 2_645 2_645
S6 K3 S4 111.32(5) 3_666 2_645
S8 K3 S4 115.53(5) 2_645 2_645
O7 K3 K1 58.88(11) . 3_666
O14 K3 K1 90.00(9) 3_666 3_666
O10 K3 K1 89.38(9) 2_645 3_666
O19 K3 K1 143.87(9) 2_645 3_666
O15 K3 K1 39.31(8) 3_666 3_666
O11 K3 K1 40.58(8) 2_645 3_666
O20 K3 K1 155.09(8) 2_645 3_666
S6 K3 K1 65.47(4) 3_666 3_666
S8 K3 K1 157.43(5) 2_645 3_666
S4 K3 K1 65.19(3) 2_645 3_666
O7 K3 K5 135.27(13) . 3_666
O14 K3 K5 120.98(11) 3_666 3_666
O10 K3 K5 42.18(9) 2_645 3_666
O19 K3 K5 41.07(8) 2_645 3_666
O15 K3 K5 142.80(11) 3_666 3_666
O11 K3 K5 91.51(9) 2_645 3_666
O20 K3 K5 73.18(8) 2_645 3_666
S6 K3 K5 131.35(6) 3_666 3_666
S8 K3 K5 57.06(3) 2_645 3_666
S4 K3 K5 66.44(4) 2_645 3_666
K1 K3 K5 131.37(4) 3_666 3_666
O21 K4 O20 110.83(14) . 4_576
O21 K4 O12 142.80(14) . .
O20 K4 O12 104.89(14) 4_576 .
O21 K4 O8 77.38(17) . .
O20 K4 O8 135.25(16) 4_576 .
O12 K4 O8 70.00(17) . .
O21 K4 O16 72.47(14) . .
O20 K4 O16 150.09(13) 4_576 .
O12 K4 O16 81.87(14) . .
O8 K4 O16 74.61(15) . .
O21 K4 O9A 85.1(3) . .
O20 K4 O9A 139.4(3) 4_576 .
O12 K4 O9A 60.5(3) . .
O8 K4 O9A 10.8(3) . .
O16 K4 O9A 69.4(3) . .
O16 K6 O12 89.0(4) . .
O16 K6 O19 67.5(3) . .
O12 K6 O19 149.5(5) . .
O9A K6A O8 5.9(4) . .
O9A K6A O16 84.7(4) . .
O8 K6A O16 78.94(16) . .
O9A K6A O19 107.4(4) . .
O8 K6A O19 103.37(16) . .
O16 K6A O19 65.27(12) . .
O3 S1 O2 115.8(3) . .
O3 S1 N2 113.3(3) . .
O2 S1 N2 108.6(3) . .
O3 S1 C7 105.6(3) . .
O2 S1 C7 105.4(3) . .
N2 S1 C7 107.5(3) . .
O4 S2 O5 115.5(3) . .
O4 S2 N3 108.3(2) . .
O5 S2 N3 113.2(3) . .
O4 S2 C14 106.2(3) . .
O5 S2 C14 105.6(3) . .
N3 S2 C14 107.5(3) . .
O4 S2 K2 45.19(17) . .
O5 S2 K2 103.2(2) . .
N3 S2 K2 75.2(2) . .
C14 S2 K2 146.8(2) . .
O6 S3 O7 113.8(3) . .
O6 S3 N4 109.2(3) . .
O7 S3 N4 112.5(3) . .
O6 S3 C21 108.9(3) . .
O7 S3 C21 105.7(3) . .
N4 S3 C21 106.4(3) . .
O6 S3 K1 41.30(17) . 3_666
O7 S3 K1 76.0(2) . 3_666
N4 S3 K1 142.9(2) . 3_666
C21 S3 K1 105.5(2) . 3_666
O10 S4 O11 113.3(3) . .
O10 S4 N6 108.9(3) . .
O11 S4 N6 112.8(3) . .
O10 S4 C34 107.7(3) . .
O11 S4 C34 105.5(3) . .
N6 S4 C34 108.4(3) . .
O10 S4 K3 50.79(17) . 2_655
O11 S4 K3 62.78(18) . 2_655
N6 S4 K3 134.1(2) . 2_655
C34 S4 K3 116.8(2) . 2_655
O10 S4 K6A 49.7(2) . .
O11 S4 K6A 108.8(2) . .
N6 S4 K6A 65.82(19) . .
C34 S4 K6A 144.6(2) . .
K3 S4 K6A 72.83(4) 2_655 .
O13 S5 O12 114.8(4) . .
O13 S5 N7 115.0(4) . .
O12 S5 N7 109.4(3) . .
O13 S5 C41 102.7(4) . .
O12 S5 C41 106.8(4) . .
N7 S5 C41 107.4(5) . .
O13 S5 K6A 151.6(3) . .
O12 S5 K6A 36.8(2) . .
N7 S5 K6A 82.9(2) . .
C41 S5 K6A 91.6(3) . .
O13 S5 K4 94.3(3) . .
O12 S5 K4 36.0(3) . .
N7 S5 K4 95.0(3) . .
C41 S5 K4 142.4(3) . .
K6A S5 K4 60.92(5) . .
O15 S6 O14 113.6(2) . .
O15 S6 C48A 112.7(6) . .
O14 S6 C48A 105.7(6) . .
O15 S6 N8 112.3(3) . .
O14 S6 N8 108.6(3) . .
C48A S6 N8 103.2(6) . .
O15 S6 C48 102.9(4) . .
O14 S6 C48 106.8(4) . .
N8 S6 C48 112.6(4) . .
O15 S6 K3 62.26(18) . 3_666
O14 S6 K3 55.32(16) . 3_666
C48A S6 K3 145.1(6) . 3_666
N8 S6 K3 110.5(3) . 3_666
C48 S6 K3 136.8(4) . 3_666
O17 S7 O18 115.3(3) . .
O17 S7 N10 108.9(3) . .
O18 S7 N10 113.7(3) . .
O17 S7 C61 110.3(4) . .
O18 S7 C61 103.3(4) . .
N10 S7 C61 104.6(4) . .
O20 S8 O19 112.8(2) . .
O20 S8 N11 114.7(2) . .
O19 S8 N11 110.2(2) . .
O20 S8 C68 104.5(3) . .
O19 S8 C68 106.4(2) . .
N11 S8 C68 107.6(3) . .
O20 S8 K3 63.04(17) . 2_655
O19 S8 K3 51.04(15) . 2_655
N11 S8 K3 143.06(19) . 2_655
C68 S8 K3 108.4(2) . 2_655
O20 S8 K5 109.90(17) . 4_575
O19 S8 K5 41.73(17) . 4_575
N11 S8 K5 75.22(17) . 4_575
C68 S8 K5 140.37(19) . 4_575
K3 S8 K5 72.03(4) 2_655 4_575
O21 S9 O22 114.9(4) . .
O21 S9 N12 107.0(3) . .
O22 S9 N12 113.5(4) . .
O21 S9 C75 106.9(3) . .
O22 S9 C75 104.6(3) . .
N12 S9 C75 109.7(4) . .
O21 S9 K5 53.92(19) . 4_575
O22 S9 K5 99.1(2) . 4_575
N12 S9 K5 67.5(3) . 4_575
C75 S9 K5 154.8(2) . 4_575
Co1 O1 K2 98.07(16) . .
Co1 O1 K2 145.7(2) . 3_666
K2 O1 K2 74.20(11) . 3_666
Co1 O1 K1 115.78(16) . .
K2 O1 K1 88.67(12) . .
K2 O1 K1 97.68(12) 3_666 .
S1 O2 K1 136.6(3) . .
S2 O4 K1 136.9(2) . .
S2 O4 K2 112.6(2) . .
K1 O4 K2 91.35(12) . .
S3 O6 K1 118.1(2) . 3_666
S3 O6 K2 140.6(3) . 3_666
K1 O6 K2 88.44(12) 3_666 3_666
S3 O6 K2 129.0(2) . .
K1 O6 K2 97.46(14) 3_666 .
K2 O6 K2 68.65(10) 3_666 .
S3 O7 K3 154.1(3) . .
O9A O8 Co2 71.0(16) . .
O9A O8 K5 97.0(17) . 4_575
Co2 O8 K5 148.9(3) . 4_575
O9A O8 K6A 23.3(16) . .
Co2 O8 K6A 94.2(3) . .
K5 O8 K6A 77.88(17) 4_575 .
O9A O8 K4 100.6(17) . .
Co2 O8 K4 118.2(2) . .
K5 O8 K4 91.71(17) 4_575 .
K6A O8 K4 87.93(18) . .
O8 O9A Co2 92.7(18) . .
O8 O9A K6A 151(2) . .
Co2 O9A K6A 116.4(8) . .
O8 O9A K4 68.6(16) . .
Co2 O9A K4 115.5(6) . .
K6A O9A K4 94.5(5) . .
S4 O10 K3 105.0(2) . 2_655
S4 O10 K5 157.7(3) . 4_575
K3 O10 K5 97.35(13) 2_655 4_575
S4 O10 K6A 109.0(3) . .
K3 O10 K6A 95.24(17) 2_655 .
K5 O10 K6A 68.91(11) 4_575 .
S4 O11 K1 164.8(3) . 4_575
S4 O11 K3 92.0(2) . 2_655
K1 O11 K3 92.25(13) 4_575 2_655
S5 O12 K6 132.9(4) . .
S5 O12 K4 125.8(3) . .
K6 O12 K4 90.9(3) . .
S5 O12 K6A 124.7(3) . .
K4 O12 K6A 88.53(16) . .
S5 O13 K5 174.4(4) . .
S6 O14 K3 98.68(19) . 3_666
S6 O14 K4 155.4(2) . .
K3 O14 K4 97.26(14) 3_666 .
S6 O15 K1 170.7(3) . .
S6 O15 K3 91.5(2) . 3_666
K1 O15 K3 96.34(13) . 3_666
Co3 O16 K6 146.8(3) . .
Co3 O16 K6A 148.89(19) . .
Co3 O16 K5 89.10(15) . 4_575
K6 O16 K5 90.0(3) . 4_575
K6A O16 K5 75.58(11) . 4_575
Co3 O16 K4 120.2(2) . .
K6 O16 K4 93.0(2) . .
K6A O16 K4 87.09(12) . .
K5 O16 K4 89.30(13) 4_575 .
S7 O17 K4 147.5(3) . .
S8 O19 K6A 146.8(2) . .
S8 O19 K3 104.58(18) . 2_655
K6A O19 K3 103.44(13) . 2_655
S8 O19 K6 131.6(3) . .
K3 O19 K6 114.6(3) 2_655 .
S8 O19 K5 117.9(2) . 4_575
K6A O19 K5 74.76(10) . 4_575
K3 O19 K5 98.51(12) 2_655 4_575
K6 O19 K5 84.1(2) . 4_575
S8 O20 K4 149.0(2) . 4_575
S8 O20 K3 91.75(18) . 2_655
K4 O20 K3 97.31(12) 4_575 2_655
S9 O21 K4 146.3(3) . .
S9 O21 K5 102.2(2) . 4_575
K4 O21 K5 90.64(15) . 4_575
C1 N1 C5 111.9(7) . .
C1 N1 C3 111.7(6) . .
C5 N1 C3 110.0(7) . .
C1 N1 Co1 106.4(4) . .
C5 N1 Co1 109.6(4) . .
C3 N1 Co1 107.0(4) . .
C2 N2 S1 111.6(5) . .
C2 N2 Co1 114.2(4) . .
S1 N2 Co1 132.3(3) . .
C4 N3 S2 112.4(4) . .
C4 N3 Co1 114.7(4) . .
S2 N3 Co1 130.0(3) . .
C6 N4 S3 111.7(4) . .
C6 N4 Co1 114.9(4) . .
S3 N4 Co1 129.2(3) . .
C30 N5 C28 113.1(7) . .
C30 N5 C32 110.9(6) . .
C28 N5 C32 111.3(5) . .
C30 N5 Co2 107.1(4) . .
C28 N5 Co2 106.7(4) . .
C32 N5 Co2 107.5(5) . .
C29 N6 S4 114.4(4) . .
C29 N6 Co2 112.6(4) . .
S4 N6 Co2 126.4(3) . .
C29 N6 K6A 137.3(4) . .
S4 N6 K6A 89.88(19) . .
Co2 N6 K6A 71.92(14) . .
C31 N7 S5 114.6(5) . .
C31 N7 Co2 113.9(5) . .
S5 N7 Co2 131.2(4) . .
C33 N8 S6 117.6(5) . .
C33 N8 Co2 114.1(5) . .
S6 N8 Co2 128.2(3) . .
C55A N9 C59A 118.0(12) . .
C57 N9 C55 115.8(7) . .
C57 N9 C59 109.2(8) . .
C55 N9 C59 108.4(7) . .
C55A N9 C57A 114.7(10) . .
C59A N9 C57A 107.0(9) . .
C55A N9 Co3 109.5(8) . .
C57 N9 Co3 111.7(5) . .
C59A N9 Co3 103.4(8) . .
C55 N9 Co3 106.8(5) . .
C59 N9 Co3 104.4(6) . .
C57A N9 Co3 102.6(5) . .
C56 N10 S7 115.7(5) . .
C56 N10 Co3 114.3(5) . .
S7 N10 Co3 130.0(3) . .
C58 N11 S8 113.0(4) . .
C58 N11 Co3 113.3(4) . .
S8 N11 Co3 132.5(3) . .
C60 N12 S9 112.4(5) . .
C60 N12 Co3 114.8(5) . .
S9 N12 Co3 131.1(3) . .
C60 N12 K5 128.7(5) . 4_575
S9 N12 K5 85.6(3) . 4_575
Co3 N12 K5 74.94(19) . 4_575
N1 C1 C2 113.9(6) . .
C1 C2 N2 109.9(6) . .
N1 C3 C4 110.2(6) . .
N3 C4 C3 108.8(6) . .
N1 C5 C6 111.0(7) . .
N4 C6 C5 106.6(6) . .
C8 C7 C12 119.8(6) . .
C8 C7 S1 120.1(5) . .
C12 C7 S1 120.1(5) . .
C7 C8 C9 119.7(7) . .
C8 C9 C10 121.4(8) . .
C11 C10 C9 117.9(7) . .
C11 C10 C13 120.3(7) . .
C9 C10 C13 121.8(8) . .
C10 C11 C12 121.0(6) . .
C7 C12 C11 119.8(6) . .
C15 C14 C19 119.2(6) . .
C15 C14 S2 119.6(5) . .
C19 C14 S2 121.2(6) . .
C16 C15 C14 120.5(6) . .
C15 C16 C17 120.6(7) . .
C18 C17 C16 118.2(6) . .
C18 C17 C20 121.7(7) . .
C16 C17 C20 120.1(8) . .
C17 C18 C19 121.6(6) . .
C18 C19 C14 119.8(7) . .
C26 C21 C22 119.5(8) . .
C26 C21 S3 118.1(6) . .
C22 C21 S3 122.3(6) . .
C21 C22 C23 120.6(8) . .
C24 C23 C22 121.3(7) . .
C23 C24 C25 117.4(8) . .
C23 C24 C27 121.8(7) . .
C25 C24 C27 120.8(8) . .
C26 C25 C24 121.4(9) . .
C21 C26 C25 119.8(8) . .
N5 C28 C29 110.7(5) . .
N6 C29 C28 109.7(5) . .
N5 C30 C31 110.1(7) . .
N7 C31 C30 106.6(6) . .
C33 C32 N5 111.2(5) . .
C32 C33 N8 106.4(7) . .
C35 C34 C39 110.6(18) . .
C39 C34 C35A 127.2(13) . .
C35 C34 S4 129.2(17) . .
C39 C34 S4 120.1(5) . .
C35A C34 S4 112.7(12) . .
C34 C35 C36 128(3) . .
C36A C35A C34 115(3) . .
C37A C36 C35 119(4) . .
C35A C36A C37 122(4) . .
C36A C37 C40 123(4) . .
C36A C37 C38 122(3) . .
C40 C37 C38 115(2) . .
C38 C37A C36 110(3) . .
C38 C37A C40A 128(3) . .
C36 C37A C40A 121(4) . .
C37A C38 C39 132.4(19) . .
C39 C38 C37 114.6(13) . .
C34 C39 C38 119.3(8) . .
C42 C41 C46 120.0 . .
C42 C41 S5 123.4(6) . .
C46 C41 S5 116.6(6) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 C47 118.3(17) . .
C45 C44 C47 121.6(17) . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
C53 C48 C49 124.7(12) . .
C53 C48 S6 118.8(10) . .
C49 C48 S6 116.2(10) . .
C49A C48A C53A 117.4(19) . .
C49A C48A S6 122.4(14) . .
C53A C48A S6 120.1(17) . .
C48 C49 C50 116.9(11) . .
C50A C49A C48A 119.1(18) . .
C51 C50 C49 120.8(10) . .
C49A C50A C51A 124(2) . .
C52 C51 C50 118.8(12) . .
C52 C51 C54 122.5(14) . .
C50 C51 C54 118.7(12) . .
C50A C51A C52A 118(2) . .
C50A C51A C54A 125(2) . .
C52A C51A C54A 117(2) . .
C51 C52 C53 120.3(13) . .
C53A C52A C51A 119(3) . .
C48 C53 C52 118.4(12) . .
C52A C53A C48A 122(3) . .
C56 C55 N9 113.8(9) . .
N9 C55A C56 116.5(13) . .
C55 C56 N10 114.4(8) . .
N10 C56 C55A 113.0(9) . .
N9 C57 C58 113.0(8) . .
C58 C57A N9 113.7(8) . .
C57A C58 N11 113.7(7) . .
N11 C58 C57 110.2(6) . .
C60 C59 N9 112.7(9) . .
N9 C59A C60 112.7(12) . .
N12 C60 C59 106.1(8) . .
N12 C60 C59A 110.5(9) . .
C66 C61 C62 117.3(9) . .
C66 C61 S7 121.8(7) . .
C62 C61 S7 120.9(7) . .
C61 C62 C63 119.8(9) . .
C64 C63 C62 119.9(10) . .
C65 C64 C63 118.9(10) . .
C65 C64 C67 122.5(11) . .
C63 C64 C67 118.6(12) . .
C66 C65 C64 120.0(10) . .
C65 C66 C61 123.9(10) . .
C73 C68 C69 114.1(13) . .
C69 C68 C73A 124.2(13) . .
C73 C68 S8 123.6(12) . .
C69 C68 S8 121.6(5) . .
C73A C68 S8 113.3(12) . .
C68 C69 C70 119.6(7) . .
C71 C70 C69 122.0(8) . .
C72 C71 C70 116.0(19) . .
C72 C71 C74 120(2) . .
C70 C71 C74 122.8(10) . .
C70 C71 C72A 117.6(13) . .
C74 C71 C72A 118.9(15) . .
C71 C72 C73 122(3) . .
C73A C72A C71 122(2) . .
C68 C73 C72 124(3) . .
C72A C73A C68 114(2) . .
C72A C73A K6 122(2) . .
C68 C73A K6 99.5(14) . .
C80 C75 C76 120.3(7) . .
C80 C75 S9 120.2(5) . .
C76 C75 S9 119.5(5) . .
C75 C76 C77 119.6(7) . .
C78 C77 C76 121.4(7) . .
C77 C78 C79 118.5(7) . .
C77 C78 C81 120.8(8) . .
C79 C78 C81 120.7(9) . .
C80 C79 C78 120.6(7) . .
C75 C80 C79 119.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.976(4) .
Co1 N4 2.110(5) .
Co1 N3 2.114(5) .
Co1 N2 2.132(5) .
Co1 N1 2.259(5) .
Co1 K2 3.5132(16) .
Co2 O9A 1.890(14) .
Co2 O8 1.998(6) .
Co2 N7 2.046(6) .
Co2 N8 2.087(6) .
Co2 N6 2.112(5) .
Co2 N5 2.296(5) .
Co2 K6A 3.446(2) .
Co3 O16 1.954(4) .
Co3 N10 2.082(5) .
Co3 N12 2.128(6) .
Co3 N11 2.148(4) .
Co3 N9 2.224(5) .
Co3 K5 3.3477(14) 4_575
K5 O13 2.615(7) .
K5 O8 2.644(6) 4_576
K5 O16 2.749(4) 4_576
K5 O19 2.780(4) 4_576
K5 O10 2.833(4) 4_576
K5 O21 2.852(5) 4_576
K5 N12 3.196(7) 4_576
K5 K6A 3.337(2) 4_576
K5 Co3 3.3477(14) 4_576
K5 S9 3.449(2) 4_576
K5 S8 3.6917(17) 4_576
K5 K6 3.705(10) 4_576
K2 O1 2.641(4) .
K2 O1 2.703(4) 3_666
K2 O4 2.725(4) .
K2 O6 2.830(5) 3_666
K2 O6 2.887(5) .
K2 K2 3.224(3) 3_666
K2 S2 3.5444(19) .
K2 K1 3.8751(19) .
K2 K1 4.2191(18) 3_666
K1 O15 2.638(4) .
K1 O4 2.692(4) .
K1 O11 2.695(4) 4_576
K1 O6 2.725(4) 3_666
K1 O2 2.814(4) .
K1 O1 2.898(4) .
K1 S3 3.6423(19) 3_666
K1 K3 4.1395(16) 3_666
K1 K2 4.2189(18) 3_666
K3 O7 2.646(5) .
K3 O14 2.736(4) 3_666
K3 O10 2.738(4) 2_645
K3 O19 2.743(4) 2_645
K3 O15 2.911(5) 3_666
K3 O11 3.038(4) 2_645
K3 O20 3.045(4) 2_645
K3 S6 3.288(2) 3_666
K3 S8 3.4144(17) 2_645
K3 S4 3.4145(17) 2_645
K3 K1 4.1394(16) 3_666
K3 K5 4.1843(17) 3_666
K4 O21 2.647(6) .
K4 O20 2.675(4) 4_576
K4 O12 2.717(6) .
K4 O8 2.807(6) .
K4 O16 2.818(4) .
K4 O9A 2.962(14) .
K6 O16 2.485(13) .
K6 O12 2.687(10) .
K6 O19 2.752(9) .
K6A O9A 2.161(16) .
K6A O8 2.666(7) .
K6A O16 2.697(4) .
K6A O19 2.717(4) .
S1 O3 1.451(5) .
S1 O2 1.456(4) .
S1 N2 1.569(6) .
S1 C7 1.787(6) .
S2 O4 1.449(4) .
S2 O5 1.452(5) .
S2 N3 1.570(5) .
S2 C14 1.775(7) .
S3 O6 1.453(4) .
S3 O7 1.456(5) .
S3 N4 1.565(5) .
S3 C21 1.764(8) .
S3 K1 3.6422(19) 3_666
S4 O10 1.452(4) .
S4 O11 1.453(4) .
S4 N6 1.559(5) .
S4 C34 1.770(8) .
S4 K3 3.4146(17) 2_655
S5 O13 1.425(7) .
S5 O12 1.446(5) .
S5 N7 1.553(7) .
S5 C41 1.741(7) .
S6 O15 1.454(4) .
S6 O14 1.458(4) .
S6 C48A 1.548(16) .
S6 N8 1.552(7) .
S6 C48 1.959(12) .
S6 K3 3.288(2) 3_666
S7 O17 1.426(4) .
S7 O18 1.444(5) .
S7 N10 1.571(5) .
S7 C61 1.744(9) .
S8 O20 1.455(4) .
S8 O19 1.456(4) .
S8 N11 1.550(5) .
S8 C68 1.780(6) .
S8 K3 3.4143(17) 2_655
S8 K5 3.6918(17) 4_575
S9 O21 1.426(5) .
S9 O22 1.466(6) .
S9 N12 1.566(6) .
S9 C75 1.800(7) .
S9 K5 3.449(2) 4_575
O1 K2 2.703(4) 3_666
O6 K1 2.725(4) 3_666
O6 K2 2.830(5) 3_666
O8 O9A 0.562(14) .
O8 K5 2.644(5) 4_575
O10 K3 2.738(4) 2_655
O10 K5 2.833(4) 4_575
O11 K1 2.695(4) 4_575
O11 K3 3.038(4) 2_655
O14 K3 2.736(4) 3_666
O15 K3 2.911(5) 3_666
O16 K5 2.749(4) 4_575
O19 K3 2.743(4) 2_655
O19 K5 2.780(4) 4_575
O20 K4 2.675(4) 4_575
O20 K3 3.045(4) 2_655
O21 K5 2.852(5) 4_575
N1 C1 1.450(10) .
N1 C5 1.449(10) .
N1 C3 1.483(9) .
N2 C2 1.489(8) .
N3 C4 1.480(8) .
N4 C6 1.487(8) .
N5 C30 1.447(10) .
N5 C28 1.484(9) .
N5 C32 1.506(10) .
N6 C29 1.494(7) .
N7 C31 1.500(9) .
N8 C33 1.483(8) .
N9 C55A 1.342(18) .
N9 C57 1.436(11) .
N9 C59A 1.482(19) .
N9 C55 1.515(12) .
N9 C59 1.571(14) .
N9 C57A 1.575(12) .
N10 C56 1.460(10) .
N11 C58 1.490(7) .
N12 C60 1.459(10) .
N12 K5 3.196(7) 4_575
C1 C2 1.472(12) .
C3 C4 1.487(11) .
C5 C6 1.524(11) .
C7 C8 1.360(10) .
C7 C12 1.384(8) .
C8 C9 1.382(11) .
C9 C10 1.384(12) .
C10 C11 1.369(10) .
C10 C13 1.526(11) .
C11 C12 1.385(9) .
C14 C15 1.389(9) .
C14 C19 1.391(9) .
C15 C16 1.385(9) .
C16 C17 1.398(9) .
C17 C18 1.383(12) .
C17 C20 1.505(10) .
C18 C19 1.384(11) .
C21 C26 1.357(12) .
C21 C22 1.373(9) .
C22 C23 1.378(11) .
C23 C24 1.352(12) .
C24 C25 1.404(12) .
C24 C27 1.517(12) .
C25 C26 1.373(14) .
C28 C29 1.517(9) .
C30 C31 1.525(12) .
C32 C33 1.474(12) .
C34 C35 1.36(5) .
C34 C39 1.375(10) .
C34 C35A 1.46(3) .
C35 C36 1.41(6) .
C35A C36A 1.35(5) .
C36 C37A 1.40(5) .
C36A C37 1.40(4) .
C37 C40 1.47(4) .
C37 C38 1.53(4) .
C37A C38 1.28(5) .
C37A C40A 1.55(5) .
C38 C39 1.391(11) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 C47 1.53(4) .
C45 C46 1.3900 .
C48 C53 1.32(2) .
C48 C49 1.377(15) .
C48A C49A 1.41(2) .
C48A C53A 1.42(3) .
C49 C50 1.395(17) .
C49A C50A 1.35(3) .
C50 C51 1.39(2) .
C50A C51A 1.38(3) .
C51 C52 1.39(2) .
C51 C54 1.511(18) .
C51A C52A 1.41(3) .
C51A C54A 1.54(3) .
C52 C53 1.40(2) .
C52A C53A 1.38(4) .
C55 C56 1.356(14) .
C55A C56 1.486(19) .
C57 C58 1.514(14) .
C57A C58 1.360(13) .
C59 C60 1.464(15) .
C59A C60 1.56(2) .
C61 C66 1.352(11) .
C61 C62 1.363(12) .
C62 C63 1.394(14) .
C63 C64 1.380(15) .
C64 C65 1.342(15) .
C64 C67 1.563(17) .
C65 C66 1.333(13) .
C68 C73 1.29(3) .
C68 C69 1.370(9) .
C68 C73A 1.48(3) .
C69 C70 1.400(10) .
C70 C71 1.350(13) .
C71 C72 1.24(4) .
C71 C74 1.519(11) .
C71 C72A 1.55(4) .
C72 C73 1.41(5) .
C72A C73A 1.37(5) .
C75 C80 1.380(10) .
C75 C76 1.383(10) .
C76 C77 1.386(10) .
C77 C78 1.374(12) .
C78 C79 1.402(12) .
C78 C81 1.510(10) .
C79 C80 1.390(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O16 H16 O17 0.84(2) 2.02(4) 2.809(6) 155(7)
O8 H8 O14 0.83(2) 2.25(5) 2.867(8) 132(6)
O1 H1 O2 0.85(2) 1.98(3) 2.814(6) 166(7)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 S1 O2 K1 -65.5(5) . .
N2 S1 O2 K1 63.3(4) . .
C7 S1 O2 K1 178.2(3) . .
O5 S2 O4 K1 157.9(3) . .
N3 S2 O4 K1 -74.0(4) . .
C14 S2 O4 K1 41.1(4) . .
K2 S2 O4 K1 -118.9(4) . .
O5 S2 O4 K2 -83.2(3) . .
N3 S2 O4 K2 44.9(3) . .
C14 S2 O4 K2 160.1(2) . .
O7 S3 O6 K1 -25.4(4) . 3_666
N4 S3 O6 K1 -152.1(3) . 3_666
C21 S3 O6 K1 92.2(3) . 3_666
O7 S3 O6 K2 -152.4(4) . 3_666
N4 S3 O6 K2 80.9(5) . 3_666
C21 S3 O6 K2 -34.9(5) . 3_666
K1 S3 O6 K2 -127.0(5) 3_666 3_666
O7 S3 O6 K2 103.1(4) . .
N4 S3 O6 K2 -23.6(5) . .
C21 S3 O6 K2 -139.3(3) . .
K1 S3 O6 K2 128.5(5) 3_666 .
O6 S3 O7 K3 65.5(7) . .
N4 S3 O7 K3 -169.5(6) . .
C21 S3 O7 K3 -53.9(7) . .
K1 S3 O7 K3 48.6(6) 3_666 .
K5 O8 O9A Co2 150.5(3) 4_575 .
K6A O8 O9A Co2 -175(4) . .
K4 O8 O9A Co2 -116.4(5) . .
Co2 O8 O9A K6A 175(4) . .
K5 O8 O9A K6A -35(4) 4_575 .
K4 O8 O9A K6A 58(4) . .
Co2 O8 O9A K4 116.4(5) . .
K5 O8 O9A K4 -93.1(5) 4_575 .
K6A O8 O9A K4 -58(4) . .
N7 Co2 O9A O8 116.8(17) . .
N8 Co2 O9A O8 -0.3(18) . .
N6 Co2 O9A O8 -126.4(17) . .
N5 Co2 O9A O8 -140(2) . .
K6A Co2 O9A O8 177(2) . .
O8 Co2 O9A K6A -177(2) . .
N7 Co2 O9A K6A -60.2(7) . .
N8 Co2 O9A K6A -177.3(5) . .
N6 Co2 O9A K6A 56.5(6) . .
N5 Co2 O9A K6A 43(3) . .
O8 Co2 O9A K4 -67.6(16) . .
N7 Co2 O9A K4 49.3(7) . .
N8 Co2 O9A K4 -67.8(7) . .
N6 Co2 O9A K4 166.0(6) . .
N5 Co2 O9A K4 152(2) . .
K6A Co2 O9A K4 109.5(9) . .
O11 S4 O10 K3 -5.7(4) . 2_655
N6 S4 O10 K3 -132.1(2) . 2_655
C34 S4 O10 K3 110.6(3) . 2_655
K6A S4 O10 K3 -101.1(3) . 2_655
O11 S4 O10 K5 176.1(8) . 4_575
N6 S4 O10 K5 49.7(10) . 4_575
C34 S4 O10 K5 -67.6(9) . 4_575
K3 S4 O10 K5 -178.2(11) 2_655 4_575
K6A S4 O10 K5 80.7(8) . 4_575
O11 S4 O10 K6A 95.4(3) . .
N6 S4 O10 K6A -31.0(3) . .
C34 S4 O10 K6A -148.4(2) . .
K3 S4 O10 K6A 101.1(3) 2_655 .
O10 S4 O11 K1 111.2(11) . 4_575
N6 S4 O11 K1 -124.5(11) . 4_575
C34 S4 O11 K1 -6.3(12) . 4_575
K3 S4 O11 K1 106.3(12) 2_655 4_575
K6A S4 O11 K1 164.6(10) . 4_575
O10 S4 O11 K3 4.9(3) . 2_655
N6 S4 O11 K3 129.2(2) . 2_655
C34 S4 O11 K3 -112.6(2) . 2_655
K6A S4 O11 K3 58.29(18) . 2_655
O13 S5 O12 K6 -165.6(5) . .
N7 S5 O12 K6 63.4(7) . .
K4 S5 O12 K6 134.3(6) . .
O13 S5 O12 K4 60.1(5) . .
N7 S5 O12 K4 -70.9(5) . .
C41 S5 O12 K4 173.2(4) . .
K6A S5 O12 K4 -117.5(5) . .
O13 S5 O12 K6A 177.6(4) . .
N7 S5 O12 K6A 46.6(6) . .
C41 S5 O12 K6A -69.3(5) . .
K4 S5 O12 K6A 117.5(5) . .
O15 S6 O14 K3 -23.1(3) . 3_666
C48A S6 O14 K3 -147.2(6) . 3_666
N8 S6 O14 K3 102.5(3) . 3_666
C48 S6 O14 K3 -135.9(4) . 3_666
O15 S6 O14 K4 -153.0(6) . .
C48A S6 O14 K4 82.9(9) . .
N8 S6 O14 K4 -27.3(8) . .
C48 S6 O14 K4 94.3(8) . .
K3 S6 O14 K4 -129.8(8) 3_666 .
O14 S6 O15 K3 21.4(3) . 3_666
C48A S6 O15 K3 141.6(6) . 3_666
N8 S6 O15 K3 -102.3(3) . 3_666
C48 S6 O15 K3 136.4(4) . 3_666
O18 S7 O17 K4 -93.7(6) . .
N10 S7 O17 K4 35.4(7) . .
C61 S7 O17 K4 149.7(5) . .
O20 S8 O19 K6A -159.9(4) . .
N11 S8 O19 K6A 70.5(5) . .
C68 S8 O19 K6A -45.9(5) . .
K3 S8 O19 K6A -146.6(5) 2_655 .
K5 S8 O19 K6A 105.3(5) 4_575 .
O20 S8 O19 K3 -13.3(3) . 2_655
N11 S8 O19 K3 -142.9(2) . 2_655
C68 S8 O19 K3 100.7(3) . 2_655
K5 S8 O19 K3 -108.1(2) 4_575 2_655
O20 S8 O19 K6 -157.0(4) . .
N11 S8 O19 K6 73.4(5) . .
C68 S8 O19 K6 -43.0(5) . .
K3 S8 O19 K6 -143.7(5) 2_655 .
K5 S8 O19 K6 108.3(5) 4_575 .
O20 S8 O19 K5 94.8(3) . 4_575
N11 S8 O19 K5 -34.8(3) . 4_575
C68 S8 O19 K5 -151.2(3) . 4_575
K3 S8 O19 K5 108.1(2) 2_655 4_575
O19 S8 O20 K4 -95.8(5) . 4_575
N11 S8 O20 K4 31.5(5) . 4_575
C68 S8 O20 K4 149.1(4) . 4_575
K3 S8 O20 K4 -107.4(5) 2_655 4_575
K5 S8 O20 K4 -50.9(5) 4_575 4_575
O19 S8 O20 K3 11.6(2) . 2_655
N11 S8 O20 K3 138.9(2) . 2_655
C68 S8 O20 K3 -103.5(2) . 2_655
K5 S8 O20 K3 56.47(14) 4_575 2_655
O22 S9 O21 K4 166.8(4) . .
N12 S9 O21 K4 -66.2(6) . .
C75 S9 O21 K4 51.3(5) . .
K5 S9 O21 K4 -110.2(5) 4_575 .
O22 S9 O21 K5 -83.0(3) . 4_575
N12 S9 O21 K5 44.1(4) . 4_575
C75 S9 O21 K5 161.5(2) . 4_575
O3 S1 N2 C2 -40.6(5) . .
O2 S1 N2 C2 -170.7(5) . .
C7 S1 N2 C2 75.7(5) . .
O3 S1 N2 Co1 122.1(4) . .
O2 S1 N2 Co1 -8.0(5) . .
C7 S1 N2 Co1 -121.7(4) . .
O4 S2 N3 C4 -175.4(5) . .
O5 S2 N3 C4 -45.9(6) . .
C14 S2 N3 C4 70.3(6) . .
K2 S2 N3 C4 -144.2(5) . .
O4 S2 N3 Co1 25.5(5) . .
O5 S2 N3 Co1 154.9(4) . .
C14 S2 N3 Co1 -88.9(4) . .
K2 S2 N3 Co1 56.7(3) . .
O6 S3 N4 C6 176.3(6) . .
O7 S3 N4 C6 48.9(7) . .
C21 S3 N4 C6 -66.4(7) . .
K1 S3 N4 C6 145.4(5) 3_666 .
O6 S3 N4 Co1 -28.3(6) . .
O7 S3 N4 Co1 -155.7(4) . .
C21 S3 N4 Co1 89.1(5) . .
K1 S3 N4 Co1 -59.2(7) 3_666 .
O10 S4 N6 C29 169.2(4) . .
O11 S4 N6 C29 42.5(5) . .
C34 S4 N6 C29 -73.9(5) . .
K3 S4 N6 C29 116.0(4) 2_655 .
K6A S4 N6 C29 143.7(5) . .
O10 S4 N6 Co2 -41.7(4) . .
O11 S4 N6 Co2 -168.4(3) . .
C34 S4 N6 Co2 75.2(4) . .
K3 S4 N6 Co2 -94.9(4) 2_655 .
K6A S4 N6 Co2 -67.2(3) . .
O10 S4 N6 K6A 25.5(3) . .
O11 S4 N6 K6A -101.2(2) . .
C34 S4 N6 K6A 142.4(3) . .
K3 S4 N6 K6A -27.6(3) 2_655 .
O13 S5 N7 C31 42.1(9) . .
O12 S5 N7 C31 173.0(7) . .
C41 S5 N7 C31 -71.4(8) . .
K6A S5 N7 C31 -161.0(8) . .
K4 S5 N7 C31 139.2(7) . .
O13 S5 N7 Co2 -130.7(6) . .
O12 S5 N7 Co2 0.2(8) . .
C41 S5 N7 Co2 115.7(7) . .
K6A S5 N7 Co2 26.2(6) . .
K4 S5 N7 Co2 -33.7(7) . .
O15 S6 N8 C33 -39.6(7) . .
O14 S6 N8 C33 -166.0(5) . .
C48A S6 N8 C33 82.1(8) . .
C48 S6 N8 C33 76.0(7) . .
K3 S6 N8 C33 -107.0(5) 3_666 .
O15 S6 N8 Co2 139.0(4) . .
O14 S6 N8 Co2 12.5(5) . .
C48A S6 N8 Co2 -99.4(7) . .
C48 S6 N8 Co2 -105.4(6) . .
K3 S6 N8 Co2 71.5(4) 3_666 .
O17 S7 N10 C56 -162.7(6) . .
O18 S7 N10 C56 -32.6(7) . .
C61 S7 N10 C56 79.4(7) . .
O17 S7 N10 Co3 15.0(6) . .
O18 S7 N10 Co3 145.1(5) . .
C61 S7 N10 Co3 -102.9(5) . .
O20 S8 N11 C58 45.6(5) . .
O19 S8 N11 C58 174.2(4) . .
C68 S8 N11 C58 -70.2(5) . .
K3 S8 N11 C58 122.9(4) 2_655 .
K5 S8 N11 C58 151.1(5) 4_575 .
O20 S8 N11 Co3 -148.4(3) . .
O19 S8 N11 Co3 -19.8(4) . .
C68 S8 N11 Co3 95.9(4) . .
K3 S8 N11 Co3 -71.0(5) 2_655 .
K5 S8 N11 Co3 -42.9(3) 4_575 .
O21 S9 N12 C60 -167.7(6) . .
O22 S9 N12 C60 -39.9(7) . .
C75 S9 N12 C60 76.7(7) . .
K5 S9 N12 C60 -130.2(6) 4_575 .
O21 S9 N12 Co3 28.1(6) . .
O22 S9 N12 Co3 156.0(5) . .
C75 S9 N12 Co3 -87.5(6) . .
K5 S9 N12 Co3 65.6(5) 4_575 .
O21 S9 N12 K5 -37.5(3) . 4_575
O22 S9 N12 K5 90.4(3) . 4_575
C75 S9 N12 K5 -153.1(3) . 4_575
C5 N1 C1 C2 161.5(7) . .
C3 N1 C1 C2 -74.7(8) . .
Co1 N1 C1 C2 41.8(8) . .
N1 C1 C2 N2 -46.3(9) . .
S1 N2 C2 C1 -167.9(6) . .
Co1 N2 C2 C1 26.0(8) . .
C1 N1 C3 C4 159.2(6) . .
C5 N1 C3 C4 -75.9(7) . .
Co1 N1 C3 C4 43.1(7) . .
S2 N3 C4 C3 -128.7(6) . .
Co1 N3 C4 C3 33.9(8) . .
N1 C3 C4 N3 -51.3(8) . .
C1 N1 C5 C6 -80.8(8) . .
C3 N1 C5 C6 154.3(7) . .
Co1 N1 C5 C6 37.0(8) . .
S3 N4 C6 C5 -161.0(6) . .
Co1 N4 C6 C5 39.8(9) . .
N1 C5 C6 N4 -50.0(10) . .
O3 S1 C7 C8 -160.3(7) . .
O2 S1 C7 C8 -37.2(7) . .
N2 S1 C7 C8 78.5(7) . .
O3 S1 C7 C12 19.5(6) . .
O2 S1 C7 C12 142.5(5) . .
N2 S1 C7 C12 -101.7(5) . .
C12 C7 C8 C9 1.0(13) . .
S1 C7 C8 C9 -179.3(7) . .
C7 C8 C9 C10 4.9(15) . .
C8 C9 C10 C11 -7.8(14) . .
C8 C9 C10 C13 175.0(10) . .
C9 C10 C11 C12 5.1(12) . .
C13 C10 C11 C12 -177.7(8) . .
C8 C7 C12 C11 -3.6(10) . .
S1 C7 C12 C11 176.6(5) . .
C10 C11 C12 C7 0.5(10) . .
O4 S2 C14 C15 -68.7(5) . .
O5 S2 C14 C15 168.1(5) . .
N3 S2 C14 C15 47.0(6) . .
K2 S2 C14 C15 -42.4(7) . .
O4 S2 C14 C19 111.1(6) . .
O5 S2 C14 C19 -12.1(6) . .
N3 S2 C14 C19 -133.2(5) . .
K2 S2 C14 C19 137.3(5) . .
C19 C14 C15 C16 0.1(9) . .
S2 C14 C15 C16 179.9(5) . .
C14 C15 C16 C17 0.9(9) . .
C15 C16 C17 C18 -1.1(10) . .
C15 C16 C17 C20 178.1(6) . .
C16 C17 C18 C19 0.4(11) . .
C20 C17 C18 C19 -178.8(7) . .
C17 C18 C19 C14 0.6(11) . .
C15 C14 C19 C18 -0.9(10) . .
S2 C14 C19 C18 179.3(6) . .
O6 S3 C21 C26 54.8(7) . .
O7 S3 C21 C26 177.4(7) . .
N4 S3 C21 C26 -62.8(7) . .
K1 S3 C21 C26 98.0(7) 3_666 .
O6 S3 C21 C22 -128.8(6) . .
O7 S3 C21 C22 -6.2(7) . .
N4 S3 C21 C22 113.6(6) . .
K1 S3 C21 C22 -85.6(6) 3_666 .
C26 C21 C22 C23 1.4(12) . .
S3 C21 C22 C23 -174.9(6) . .
C21 C22 C23 C24 -1.3(12) . .
C22 C23 C24 C25 0.1(13) . .
C22 C23 C24 C27 -179.9(8) . .
C23 C24 C25 C26 0.9(16) . .
C27 C24 C25 C26 -179.1(10) . .
C22 C21 C26 C25 -0.4(15) . .
S3 C21 C26 C25 176.1(9) . .
C24 C25 C26 C21 -0.7(18) . .
C30 N5 C28 C29 79.1(7) . .
C32 N5 C28 C29 -155.3(6) . .
Co2 N5 C28 C29 -38.3(7) . .
S4 N6 C29 C28 114.7(5) . .
Co2 N6 C29 C28 -38.7(6) . .
K6A N6 C29 C28 -126.1(5) . .
N5 C28 C29 N6 52.0(8) . .
C28 N5 C30 C31 -155.3(7) . .
C32 N5 C30 C31 78.9(8) . .
Co2 N5 C30 C31 -38.2(8) . .
S5 N7 C31 C30 142.4(8) . .
Co2 N7 C31 C30 -43.5(10) . .
N5 C30 C31 N7 53.9(11) . .
C30 N5 C32 C33 -149.7(6) . .
C28 N5 C32 C33 83.5(7) . .
Co2 N5 C32 C33 -33.0(6) . .
N5 C32 C33 N8 52.5(7) . .
S6 N8 C33 C32 130.4(6) . .
Co2 N8 C33 C32 -48.4(6) . .
O10 S4 C34 C35 40(2) . .
O11 S4 C34 C35 162(2) . .
N6 S4 C34 C35 -77(2) . .
K3 S4 C34 C35 95(2) 2_655 .
O10 S4 C34 C39 -144.9(5) . .
O11 S4 C34 C39 -23.6(6) . .
N6 S4 C34 C39 97.5(5) . .
K3 S4 C34 C39 -90.5(5) 2_655 .
K6A S4 C34 C39 171.4(3) . .
O10 S4 C34 C35A 36.6(16) . .
O11 S4 C34 C35A 157.9(16) . .
N6 S4 C34 C35A -81.1(16) . .
K3 S4 C34 C35A 90.9(16) 2_655 .
K6A S4 C34 C35A -7.1(16) . .
C39 C34 C35 C36 2(5) . .
S4 C34 C35 C36 177(3) . .
C39 C34 C35A C36A 1(4) . .
S4 C34 C35A C36A 180(3) . .
C34 C35 C36 C37A -2(7) . .
C34 C35A C36A C37 2(6) . .
C35A C36A C37 C40 178(4) . .
C35A C36A C37 C38 -5(6) . .
C35 C36 C37A C38 3(6) . .
C35 C36 C37A C40A 178(4) . .
C36 C37A C38 C39 -5(5) . .
C40A C37A C38 C39 -180(2) . .
C36A C37 C38 C39 5(4) . .
C40 C37 C38 C39 -176.9(18) . .
C35 C34 C39 C38 -3(2) . .
C35A C34 C39 C38 0(2) . .
S4 C34 C39 C38 -178.7(5) . .
C37A C38 C39 C34 5(3) . .
C37 C38 C39 C34 -2.6(17) . .
O13 S5 C41 C42 25.8(6) . .
O12 S5 C41 C42 -95.4(6) . .
N7 S5 C41 C42 147.4(5) . .
K6A S5 C41 C42 -129.5(5) . .
K4 S5 C41 C42 -88.9(7) . .
O13 S5 C41 C46 -154.9(5) . .
O12 S5 C41 C46 83.9(5) . .
N7 S5 C41 C46 -33.3(6) . .
K6A S5 C41 C46 49.8(5) . .
K4 S5 C41 C46 90.4(6) . .
C46 C41 C42 C43 0.0 . .
S5 C41 C42 C43 179.3(7) . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C45 0.0 . .
C42 C43 C44 C47 176(2) . .
C43 C44 C45 C46 0.0 . .
C47 C44 C45 C46 -176(2) . .
C44 C45 C46 C41 0.0 . .
C42 C41 C46 C45 0.0 . .
S5 C41 C46 C45 -179.3(7) . .
O15 S6 C48A C49A -152.0(13) . .
O14 S6 C48A C49A -27.4(16) . .
N8 S6 C48A C49A 86.6(14) . .
K3 S6 C48A C49A -78.4(18) 3_666 .
O15 S6 C48A C53A 30.0(18) . .
O14 S6 C48A C53A 154.6(16) . .
N8 S6 C48A C53A -91.4(17) . .
K3 S6 C48A C53A 103.6(17) 3_666 .
C53 C48 C49 C50 2(2) . .
S6 C48 C49 C50 -171.3(9) . .
C53A C48A C49A C50A -2(3) . .
S6 C48A C49A C50A 179.7(15) . .
C48 C49 C50 C51 -2(2) . .
C48A C49A C50A C51A 2(3) . .
C49 C50 C51 C52 0(2) . .
C49 C50 C51 C54 -177.5(15) . .
C49A C50A C51A C52A 1(3) . .
C49A C50A C51A C54A 175(2) . .
C50 C51 C52 C53 3(2) . .
C54 C51 C52 C53 179.8(17) . .
C50A C51A C52A C53A -2(4) . .
C54A C51A C52A C53A -177(2) . .
C49 C48 C53 C52 0(2) . .
S6 C48 C53 C52 173.5(12) . .
C51 C52 C53 C48 -3(3) . .
C51A C52A C53A C48A 2(4) . .
C49A C48A C53A C52A 1(3) . .
S6 C48A C53A C52A 178.7(19) . .
C57 N9 C55 C56 158.3(9) . .
C59 N9 C55 C56 -78.7(11) . .
Co3 N9 C55 C56 33.2(10) . .
C59A N9 C55A C56 -149.5(13) . .
C57A N9 C55A C56 83.0(15) . .
Co3 N9 C55A C56 -31.7(16) . .
N9 C55 C56 N10 -40.0(13) . .
S7 N10 C56 C55 -155.7(8) . .
Co3 N10 C56 C55 26.2(11) . .
S7 N10 C56 C55A 168.6(10) . .
Co3 N10 C56 C55A -9.5(12) . .
N9 C55A C56 N10 28.7(18) . .
C55 N9 C57 C58 -91.8(9) . .
C59 N9 C57 C58 145.6(9) . .
Co3 N9 C57 C58 30.7(10) . .
C55A N9 C57A C58 -165.6(11) . .
C59A N9 C57A C58 61.5(12) . .
Co3 N9 C57A C58 -47.0(9) . .
N9 C57A C58 N11 39.9(11) . .
S8 N11 C58 C57A 157.8(7) . .
Co3 N11 C58 C57A -11.0(9) . .
S8 N11 C58 C57 -159.0(6) . .
Co3 N11 C58 C57 32.2(8) . .
N9 C57 C58 N11 -41.6(11) . .
C57 N9 C59 C60 -79.1(11) . .
C55 N9 C59 C60 153.9(9) . .
Co3 N9 C59 C60 40.4(10) . .
C55A N9 C59A C60 73.8(16) . .
C57A N9 C59A C60 -155.1(11) . .
Co3 N9 C59A C60 -47.2(13) . .
S9 N12 C60 C59 -127.1(8) . .
Co3 N12 C60 C59 39.8(9) . .
K5 N12 C60 C59 130.1(7) 4_575 .
S9 N12 C60 C59A -174.2(9) . .
Co3 N12 C60 C59A -7.3(11) . .
K5 N12 C60 C59A 83.0(10) 4_575 .
N9 C59 C60 N12 -53.1(11) . .
N9 C59A C60 N12 38.2(15) . .
O17 S7 C61 C66 82.9(8) . .
O18 S7 C61 C66 -40.9(8) . .
N10 S7 C61 C66 -160.2(7) . .
O17 S7 C61 C62 -96.9(8) . .
O18 S7 C61 C62 139.3(8) . .
N10 S7 C61 C62 20.0(8) . .
C66 C61 C62 C63 -0.6(15) . .
S7 C61 C62 C63 179.2(9) . .
C61 C62 C63 C64 -1.9(18) . .
C62 C63 C64 C65 1(2) . .
C62 C63 C64 C67 179.6(14) . .
C63 C64 C65 C66 3(2) . .
C67 C64 C65 C66 -176.1(14) . .
C64 C65 C66 C61 -5.4(19) . .
C62 C61 C66 C65 4.3(15) . .
S7 C61 C66 C65 -175.5(9) . .
O20 S8 C68 C73 164.0(12) . .
O19 S8 C68 C73 44.4(12) . .
N11 S8 C68 C73 -73.7(12) . .
K3 S8 C68 C73 98.0(12) 2_655 .
K5 S8 C68 C73 14.2(13) 4_575 .
O20 S8 C68 C69 -6.2(6) . .
O19 S8 C68 C69 -125.8(5) . .
N11 S8 C68 C69 116.1(5) . .
K3 S8 C68 C69 -72.2(5) 2_655 .
K5 S8 C68 C69 -156.0(4) 4_575 .
O20 S8 C68 C73A -175.6(14) . .
O19 S8 C68 C73A 64.8(14) . .
N11 S8 C68 C73A -53.3(14) . .
K3 S8 C68 C73A 118.4(13) 2_655 .
K5 S8 C68 C73A 34.6(14) 4_575 .
C73 C68 C69 C70 11.8(14) . .
C73A C68 C69 C70 -9.0(17) . .
S8 C68 C69 C70 -177.2(5) . .
C68 C69 C70 C71 -0.2(11) . .
C69 C70 C71 C72 -12.8(18) . .
C69 C70 C71 C74 177.7(7) . .
C69 C70 C71 C72A 7.2(19) . .
C70 C71 C72 C73 14(3) . .
C74 C71 C72 C73 -176.5(17) . .
C70 C71 C72A C73A -6(4) . .
C74 C71 C72A C73A -177(2) . .
C69 C68 C73 C72 -11(2) . .
S8 C68 C73 C72 177.7(16) . .
C71 C72 C73 C68 -2(3) . .
C71 C72A C73A C68 -2(4) . .
C71 C72A C73A K6 -122(2) . .
C69 C68 C73A C72A 10(3) . .
S8 C68 C73A C72A 179(2) . .
C69 C68 C73A K6 141.6(8) . .
S8 C68 C73A K6 -49.4(11) . .
O21 S9 C75 C80 121.7(5) . .
O22 S9 C75 C80 -0.5(6) . .
N12 S9 C75 C80 -122.6(5) . .
K5 S9 C75 C80 158.7(4) 4_575 .
O21 S9 C75 C76 -56.7(6) . .
O22 S9 C75 C76 -178.9(5) . .
N12 S9 C75 C76 59.0(6) . .
K5 S9 C75 C76 -19.7(8) 4_575 .
C80 C75 C76 C77 0.5(10) . .
S9 C75 C76 C77 178.9(5) . .
C75 C76 C77 C78 0.2(11) . .
C76 C77 C78 C79 -0.8(11) . .
C76 C77 C78 C81 175.5(7) . .
C77 C78 C79 C80 0.7(11) . .
C81 C78 C79 C80 -175.6(7) . .
C76 C75 C80 C79 -0.6(10) . .
S9 C75 C80 C79 -179.0(5) . .
C78 C79 C80 C75 0.0(10) . .
