#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:14:02 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/69/7046961.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_7046961
loop_
_publ_author_name
'Sun, Cheng-Zhe'
'Cheng, Li-Ji'
'Qiao, Yupu'
'Zhang, Li-Yi'
'Chen, Zhong-Ning'
'Dai, Feng-Rong'
'Lin, Wei'
'Wang, Zhenqiang'
_publ_section_title
;
 Stimuli-responsive metal-organic supercontainers as synthetic proton
 receptors.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10256
_journal_page_last               10263
_journal_paper_doi               10.1039/c8dt01900b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C360 H304 Co16 N8 O84 S16'
_chemical_formula_weight         7541.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.143(12)
_cell_angle_beta                 90.835(13)
_cell_angle_gamma                102.933(13)
_cell_formula_units_Z            1
_cell_length_a                   20.249(19)
_cell_length_b                   24.77(2)
_cell_length_c                   26.23(2)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.32
_cell_volume                     11893(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            95530
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.578
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         2.103
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2179
_refine_ls_number_reflns         39594
_refine_ls_number_restraints     1020
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1959P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3017
_refine_ls_wR_factor_ref         0.3441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21091
_reflns_number_total             39594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01900b2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7046961--7046962.cif.'
_cod_original_cell_volume        11894(19)
_cod_database_code               7046961
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.27254(5) 0.31398(5) 0.66040(4) 0.0359(3) Uani 1 1 d . .
Co2 Co 0.41186(5) 0.31343(5) 0.69423(4) 0.0345(3) Uani 1 1 d . .
Co3 Co 0.43012(5) 0.44052(4) 0.76848(4) 0.0320(3) Uani 1 1 d . .
Co4 Co 0.28866(5) 0.43899(5) 0.73818(4) 0.0335(3) Uani 1 1 d . .
Co5 Co 0.29174(5) 0.21779(4) 0.27444(4) 0.0319(3) Uani 1 1 d . .
Co6 Co 0.18074(5) 0.24190(5) 0.34707(4) 0.0330(3) Uani 1 1 d . .
Co7 Co 0.16701(5) 0.34331(5) 0.31565(4) 0.0321(3) Uani 1 1 d . .
Co8 Co 0.27573(5) 0.31775(4) 0.24348(4) 0.0316(3) Uani 1 1 d . .
S1 S 0.16347(11) 0.22037(10) 0.68191(9) 0.0466(6) Uani 1 1 d . .
S2 S 0.42473(10) 0.22994(9) 0.75327(8) 0.0376(5) Uani 1 1 d . .
S3 S 0.46132(10) 0.46707(8) 0.89134(8) 0.0329(4) Uani 1 1 d . .
S4 S 0.19458(10) 0.45339(9) 0.82920(8) 0.0384(5) Uani 1 1 d . .
S5 S 0.25615(10) 0.09812(9) 0.17690(8) 0.0348(5) Uani 1 1 d . .
S6 S 0.05220(10) 0.13935(9) 0.31441(8) 0.0349(5) Uani 1 1 d . .
S7 S 0.02989(10) 0.32868(9) 0.25663(8) 0.0336(4) Uani 1 1 d . .
S8 S 0.23666(10) 0.28883(9) 0.12197(8) 0.0329(4) Uani 1 1 d . .
O1 O 0.3628(2) 0.3871(2) 0.6950(2) 0.0353(12) Uani 1 1 d . .
O2 O 0.1856(3) 0.2444(2) 0.6415(2) 0.0469(15) Uani 1 1 d . .
O3 O 0.1023(3) 0.1733(3) 0.6640(3) 0.0611(19) Uani 1 1 d . .
O4 O 0.3166(3) 0.2742(2) 0.7070(2) 0.0340(12) Uani 1 1 d . .
O5 O 0.4531(3) 0.2513(2) 0.7124(2) 0.0362(12) Uani 1 1 d . .
O6 O 0.4536(3) 0.1877(2) 0.7621(2) 0.0452(14) Uani 1 1 d . .
O7 O 0.4307(3) 0.3624(2) 0.7774(2) 0.0332(12) Uani 1 1 d . U
O8 O 0.4845(3) 0.4837(2) 0.8467(2) 0.0351(12) Uani 1 1 d . .
O9 O 0.5029(3) 0.4971(2) 0.9412(2) 0.0384(13) Uani 1 1 d . .
O10 O 0.3432(2) 0.4437(2) 0.8068(2) 0.0340(12) Uani 1 1 d . .
O11 O 0.2165(3) 0.4744(2) 0.7860(2) 0.0359(12) Uani 1 1 d . .
O12 O 0.1448(3) 0.4792(3) 0.8597(2) 0.0420(13) Uani 1 1 d . .
O13 O 0.2327(3) 0.3561(2) 0.7292(2) 0.0386(13) Uani 1 1 d . .
O14 O 0.1931(3) 0.1745(2) 0.27639(19) 0.0334(12) Uani 1 1 d . .
O15 O 0.1028(3) 0.1778(2) 0.3597(2) 0.0417(14) Uani 1 1 d . .
O16 O 0.0027(3) 0.0964(2) 0.3259(2) 0.0413(14) Uani 1 1 d . .
O17 O 0.1070(2) 0.2596(2) 0.30378(19) 0.0316(12) Uani 1 1 d . .
O18 O 0.0809(2) 0.3692(2) 0.2998(2) 0.0303(11) Uani 1 1 d . .
O19 O -0.0274(3) 0.3497(2) 0.2492(2) 0.0427(14) Uani 1 1 d . .
O20 O 0.1759(2) 0.3151(2) 0.23350(19) 0.0321(12) Uani 1 1 d . .
O21 O 0.2844(3) 0.3293(2) 0.1686(2) 0.0392(13) Uani 1 1 d . .
O22 O 0.2459(3) 0.3010(3) 0.0743(2) 0.0419(14) Uani 1 1 d . .
O23 O 0.2544(2) 0.2264(2) 0.2025(2) 0.0311(11) Uani 1 1 d . .
O24 O 0.3043(3) 0.1356(2) 0.2237(2) 0.0369(13) Uani 1 1 d . .
O25 O 0.2697(3) 0.0422(2) 0.1463(2) 0.0430(14) Uani 1 1 d . .
O26 O 0.2549(3) 0.2994(2) 0.3166(2) 0.0394(13) Uani 1 1 d . .
O27 O 0.3035(3) 0.2693(3) 0.5889(2) 0.0443(14) Uani 1 1 d . .
O28 O 0.4011(3) 0.2566(3) 0.6147(2) 0.0429(14) Uani 1 1 d . .
O29 O 0.5020(3) 0.3499(2) 0.6772(2) 0.0446(14) Uani 1 1 d . .
O30 O 0.5189(3) 0.4428(2) 0.7354(2) 0.0404(13) Uani 1 1 d . .
O31 O 0.4445(3) 0.5214(2) 0.7634(2) 0.0383(13) Uani 1 1 d . .
O32 O 0.3390(3) 0.5208(2) 0.7465(2) 0.0409(13) Uani 1 1 d . .
O33 O 0.2390(3) 0.4406(2) 0.6731(2) 0.0425(14) Uani 1 1 d . .
O34 O 0.2286(3) 0.3480(3) 0.6146(2) 0.0464(15) Uani 1 1 d . .
O35 O 0.3270(3) 0.2032(2) 0.3387(2) 0.0390(13) Uani 1 1 d . .
O36 O 0.2461(3) 0.2233(2) 0.3929(2) 0.0356(12) Uani 1 1 d . .
O37 O 0.1710(3) 0.3015(2) 0.4197(2) 0.0400(13) Uani 1 1 d . .
O38 O 0.1557(3) 0.3757(2) 0.3952(2) 0.0370(13) Uani 1 1 d . .
O39 O 0.2225(3) 0.4248(2) 0.3310(2) 0.0472(15) Uani 1 1 d . .
O40 O 0.3038(3) 0.4071(2) 0.2767(2) 0.0381(13) Uani 1 1 d . .
O41 O 0.3765(3) 0.3271(2) 0.2464(2) 0.0344(12) Uani 1 1 d . .
O42 O 0.3914(3) 0.2542(2) 0.2726(2) 0.0386(13) Uani 1 1 d . .
N1 N 0.4602(7) 0.1189(7) 0.4377(4) 0.153(7) Uani 1 1 d D .
H1A H 0.4749 0.1099 0.4050 0.184 Uiso 1 1 calc R U
N2 N 0.7016(5) 0.3513(4) 0.5655(4) 0.080(3) Uani 1 1 d D .
H2A H 0.7176 0.3611 0.5382 0.096 Uiso 1 1 calc R U
N3 N 0.1709(11) 0.5500(5) 0.5610(3) 0.178(9) Uani 1 1 d D .
H3A H 0.1705 0.5631 0.5340 0.214 Uiso 1 1 calc R U
N4 N 0.6510(5) 0.2925(4) 0.2853(6) 0.123(5) Uani 1 1 d D .
H4A H 0.6937 0.3128 0.2900 0.147 Uiso 1 1 calc R U
C1 C 0.1817(4) 0.3373(3) 0.7550(3) 0.0320(17) Uani 1 1 d . .
C2 C 0.1621(4) 0.3753(4) 0.8019(3) 0.044(2) Uani 1 1 d . .
C3 C 0.1070(4) 0.3568(4) 0.8288(4) 0.054(2) Uani 1 1 d . .
H3B H 0.0923 0.3852 0.8588 0.065 Uiso 1 1 calc R U
C4 C 0.0747(5) 0.2970(5) 0.8112(4) 0.058(3) Uani 1 1 d D .
C5 C 0.0954(5) 0.2603(5) 0.7669(5) 0.062(3) Uani 1 1 d . .
H5A H 0.0727 0.2191 0.7536 0.074 Uiso 1 1 calc R U
C6 C 0.1484(4) 0.2788(4) 0.7388(4) 0.044(2) Uani 1 1 d . .
C7 C 0.0172(5) 0.2755(4) 0.8402(5) 0.073(3) Uani 1 1 d D .
C8 C 0.0471(8) 0.2577(9) 0.8838(7) 0.158(9) Uani 1 1 d D .
H8A H 0.0105 0.2435 0.9032 0.237 Uiso 1 1 calc R U
H8B H 0.0701 0.2258 0.8661 0.237 Uiso 1 1 calc R U
H8C H 0.0801 0.2924 0.9100 0.237 Uiso 1 1 calc R U
C9 C -0.0313(9) 0.2178(8) 0.8019(6) 0.183(12) Uani 1 1 d D .
H9A H -0.0681 0.2050 0.8220 0.274 Uiso 1 1 calc R U
H9B H -0.0507 0.2246 0.7709 0.274 Uiso 1 1 calc R U
H9C H -0.0063 0.1867 0.7880 0.274 Uiso 1 1 calc R U
C10 C -0.0094(14) 0.3292(8) 0.8750(13) 0.27(2) Uani 1 1 d D .
H10A H -0.0470 0.3159 0.8942 0.398 Uiso 1 1 calc R U
H10B H 0.0275 0.3588 0.9019 0.398 Uiso 1 1 calc R U
H10C H -0.0256 0.3471 0.8510 0.398 Uiso 1 1 calc R U
C11 C 0.2951(4) 0.2251(3) 0.7137(3) 0.0328(18) Uani 1 1 d . .
C12 C 0.2272(4) 0.1929(4) 0.7031(3) 0.044(2) Uani 1 1 d . .
C13 C 0.2043(5) 0.1388(4) 0.7083(3) 0.045(2) Uani 1 1 d . .
H13A H 0.1571 0.1196 0.7005 0.055 Uiso 1 1 calc R U
C14 C 0.2494(5) 0.1116(4) 0.7248(4) 0.050(2) Uani 1 1 d . .
C15 C 0.3151(4) 0.1436(3) 0.7385(3) 0.0386(19) Uani 1 1 d . .
H15A H 0.3470 0.1278 0.7520 0.046 Uiso 1 1 calc R U
C16 C 0.3369(4) 0.1971(4) 0.7338(3) 0.042(2) Uani 1 1 d . .
C17 C 0.2277(5) 0.0498(4) 0.7277(5) 0.064(3) Uani 1 1 d . .
C18 C 0.1539(5) 0.0240(5) 0.7132(6) 0.079(3) Uani 1 1 d . .
H18A H 0.1419 -0.0156 0.7155 0.118 Uiso 1 1 calc R U
H18B H 0.1291 0.0501 0.7387 0.118 Uiso 1 1 calc R U
H18C H 0.1415 0.0204 0.6756 0.118 Uiso 1 1 calc R U
C19 C 0.2449(8) 0.0567(6) 0.7872(5) 0.100(5) Uani 1 1 d . .
H19A H 0.2939 0.0738 0.7978 0.150 Uiso 1 1 calc R U
H19B H 0.2196 0.0833 0.8116 0.150 Uiso 1 1 calc R U
H19C H 0.2321 0.0175 0.7902 0.150 Uiso 1 1 calc R U
C20 C 0.2683(6) 0.0080(5) 0.6876(6) 0.081(4) Uani 1 1 d . .
H20A H 0.3173 0.0255 0.6976 0.122 Uiso 1 1 calc R U
H20B H 0.2565 -0.0314 0.6903 0.122 Uiso 1 1 calc R U
H20C H 0.2563 0.0038 0.6498 0.122 Uiso 1 1 calc R U
C21 C 0.4375(3) 0.3489(3) 0.8194(3) 0.0243(15) Uani 1 1 d . U
C22 C 0.4331(4) 0.2891(3) 0.8160(3) 0.0363(18) Uani 1 1 d . U
C23 C 0.4371(4) 0.2742(4) 0.8602(3) 0.040(2) Uani 1 1 d . .
H23A H 0.4320 0.2335 0.8551 0.048 Uiso 1 1 calc R U
C24 C 0.4487(4) 0.3175(3) 0.9138(3) 0.0372(19) Uani 1 1 d . .
C25 C 0.4569(4) 0.3746(4) 0.9179(3) 0.0384(19) Uani 1 1 d . .
H25A H 0.4663 0.4051 0.9536 0.046 Uiso 1 1 calc R U
C26 C 0.4528(4) 0.3910(3) 0.8746(3) 0.0382(18) Uani 1 1 d . U
C27 C 0.4510(5) 0.3010(5) 0.9646(4) 0.059(3) Uani 1 1 d . .
C28 C 0.4572(7) 0.2379(5) 0.9494(5) 0.079(4) Uani 1 1 d . .
H28A H 0.4206 0.2108 0.9209 0.119 Uiso 1 1 calc R U
H28B H 0.5014 0.2346 0.9356 0.119 Uiso 1 1 calc R U
H28C H 0.4537 0.2272 0.9820 0.119 Uiso 1 1 calc R U
C29 C 0.5064(7) 0.3428(4) 1.0079(4) 0.079(4) Uani 1 1 d . .
H29A H 0.5018 0.3838 1.0175 0.118 Uiso 1 1 calc R U
H29B H 0.5030 0.3324 1.0406 0.118 Uiso 1 1 calc R U
H29C H 0.5507 0.3398 0.9943 0.118 Uiso 1 1 calc R U
C30 C 0.3818(6) 0.3061(5) 0.9904(4) 0.076(3) Uani 1 1 d . .
H30A H 0.3437 0.2792 0.9632 0.113 Uiso 1 1 calc R U
H30B H 0.3812 0.2950 1.0227 0.113 Uiso 1 1 calc R U
H30C H 0.3774 0.3473 1.0014 0.113 Uiso 1 1 calc R U
C31 C 0.3282(3) 0.4618(3) 0.8590(3) 0.0248(15) Uani 1 1 d . .
C32 C 0.3797(4) 0.4763(3) 0.9025(3) 0.0389(19) Uani 1 1 d . .
C33 C 0.3639(5) 0.4961(4) 0.9569(3) 0.041(2) Uani 1 1 d . .
H33A H 0.3998 0.5072 0.9852 0.049 Uiso 1 1 calc R U
C34 C 0.3044(5) 0.5002(4) 0.9712(3) 0.046(2) Uani 1 1 d D .
C35 C 0.2536(4) 0.4851(4) 0.9296(3) 0.045(2) Uani 1 1 d . .
H35A H 0.2087 0.4867 0.9387 0.054 Uiso 1 1 calc R U
C36 C 0.2653(4) 0.4678(3) 0.8750(3) 0.0347(18) Uani 1 1 d . .
C37 C 0.2889(4) 0.5183(5) 1.0306(3) 0.066(3) Uani 1 1 d D .
C38 C 0.3533(7) 0.5416(11) 1.0694(7) 0.170(8) Uani 1 1 d D U
H38A H 0.3835 0.5146 1.0564 0.255 Uiso 1 1 calc R U
H38B H 0.3764 0.5815 1.0708 0.255 Uiso 1 1 calc R U
H38C H 0.3420 0.5440 1.1062 0.255 Uiso 1 1 calc R U
C39 C 0.2672(14) 0.4627(8) 1.0442(8) 0.202(10) Uani 1 1 d D U
H39A H 0.3030 0.4409 1.0369 0.303 Uiso 1 1 calc R U
H39B H 0.2595 0.4742 1.0830 0.303 Uiso 1 1 calc R U
H39C H 0.2249 0.4371 1.0213 0.303 Uiso 1 1 calc R U
C40 C 0.2345(10) 0.5519(11) 1.0416(5) 0.181(12) Uani 1 1 d D .
H40A H 0.1963 0.5309 1.0128 0.272 Uiso 1 1 calc R U
H40B H 0.2185 0.5547 1.0774 0.272 Uiso 1 1 calc R U
H40C H 0.2529 0.5922 1.0420 0.272 Uiso 1 1 calc R U
C41 C 0.2513(3) 0.1945(3) 0.1522(3) 0.0205(14) Uani 1 1 d . .
C42 C 0.2451(4) 0.2164(3) 0.1091(3) 0.0336(18) Uani 1 1 d . .
C43 C 0.2414(4) 0.1810(4) 0.0545(3) 0.0370(19) Uani 1 1 d . .
H43A H 0.2358 0.1978 0.0279 0.044 Uiso 1 1 calc R U
C44 C 0.2454(4) 0.1231(4) 0.0366(3) 0.043(2) Uani 1 1 d . .
C45 C 0.2513(4) 0.1019(4) 0.0770(3) 0.0367(19) Uani 1 1 d . .
H45A H 0.2553 0.0620 0.0669 0.044 Uiso 1 1 calc R U
C46 C 0.2518(4) 0.1352(4) 0.1319(3) 0.040(2) Uani 1 1 d . .
C47 C 0.2452(5) 0.0877(4) -0.0232(3) 0.051(2) Uani 1 1 d . .
C48 C 0.2992(5) 0.1223(5) -0.0469(4) 0.065(3) Uani 1 1 d . .
H48A H 0.2992 0.0993 -0.0861 0.097 Uiso 1 1 calc R U
H48B H 0.2892 0.1607 -0.0422 0.097 Uiso 1 1 calc R U
H48C H 0.3440 0.1294 -0.0277 0.097 Uiso 1 1 calc R U
C49 C 0.2616(7) 0.0282(5) -0.0331(5) 0.086(4) Uani 1 1 d . .
H49A H 0.2610 0.0065 -0.0726 0.129 Uiso 1 1 calc R U
H49B H 0.3069 0.0350 -0.0148 0.129 Uiso 1 1 calc R U
H49C H 0.2276 0.0046 -0.0182 0.129 Uiso 1 1 calc R U
C50 C 0.1754(5) 0.0773(5) -0.0529(4) 0.069(3) Uani 1 1 d . .
H50A H 0.1750 0.0541 -0.0921 0.104 Uiso 1 1 calc R U
H50B H 0.1404 0.0553 -0.0374 0.104 Uiso 1 1 calc R U
H50C H 0.1660 0.1159 -0.0482 0.104 Uiso 1 1 calc R U
C51 C 0.1550(3) 0.1220(3) 0.2467(3) 0.0231(15) Uani 1 1 d . .
C52 C 0.1754(4) 0.0842(3) 0.1985(3) 0.0362(19) Uani 1 1 d . .
C53 C 0.1342(4) 0.0296(3) 0.1672(3) 0.0386(19) Uani 1 1 d . .
H53A H 0.1509 0.0043 0.1363 0.046 Uiso 1 1 calc R U
C54 C 0.0692(4) 0.0101(4) 0.1794(4) 0.041(2) Uani 1 1 d . .
C55 C 0.0490(4) 0.0446(4) 0.2243(3) 0.040(2) Uani 1 1 d . .
H55A H 0.0052 0.0312 0.2342 0.048 Uiso 1 1 calc R U
C56 C 0.0897(4) 0.1004(3) 0.2580(3) 0.0323(17) Uani 1 1 d . .
C57 C 0.0254(5) -0.0512(4) 0.1438(4) 0.053(2) Uani 1 1 d . .
C58 C 0.0648(5) -0.0969(4) 0.1396(5) 0.071(3) Uani 1 1 d . .
H58A H 0.1081 -0.0866 0.1250 0.107 Uiso 1 1 calc R U
H58B H 0.0738 -0.0977 0.1761 0.107 Uiso 1 1 calc R U
H58C H 0.0383 -0.1363 0.1148 0.107 Uiso 1 1 calc R U
C59 C 0.0112(6) -0.0494(5) 0.0861(4) 0.073(3) Uani 1 1 d . .
H59A H 0.0545 -0.0381 0.0719 0.110 Uiso 1 1 calc R U
H59B H -0.0145 -0.0889 0.0610 0.110 Uiso 1 1 calc R U
H59C H -0.0154 -0.0200 0.0890 0.110 Uiso 1 1 calc R U
C60 C -0.0379(6) -0.0677(5) 0.1653(5) 0.083(4) Uani 1 1 d . .
H60A H -0.0646 -0.0384 0.1684 0.125 Uiso 1 1 calc R U
H60B H -0.0637 -0.1073 0.1404 0.125 Uiso 1 1 calc R U
H60C H -0.0282 -0.0687 0.2016 0.125 Uiso 1 1 calc R U
C61 C 0.0416(3) 0.2362(3) 0.2884(3) 0.0235(15) Uani 1 1 d . .
C62 C 0.0098(4) 0.1804(4) 0.2910(3) 0.0366(19) Uani 1 1 d . .
C63 C -0.0573(4) 0.1556(4) 0.2737(3) 0.042(2) Uani 1 1 d . .
H63A H -0.0773 0.1183 0.2764 0.050 Uiso 1 1 calc R U
C64 C -0.0986(5) 0.1825(4) 0.2518(4) 0.053(2) Uani 1 1 d . .
C65 C -0.0683(4) 0.2345(4) 0.2502(4) 0.045(2) Uani 1 1 d . .
H65A H -0.0946 0.2552 0.2374 0.054 Uiso 1 1 calc R U
C66 C 0.0007(4) 0.2605(3) 0.2666(3) 0.0359(18) Uani 1 1 d . .
C67 C -0.1735(5) 0.1500(5) 0.2315(5) 0.062(3) Uani 1 1 d . .
C68 C -0.2056(6) 0.1855(6) 0.2062(6) 0.097(5) Uani 1 1 d . .
H68A H -0.1796 0.1913 0.1766 0.146 Uiso 1 1 calc R U
H68B H -0.2527 0.1637 0.1913 0.146 Uiso 1 1 calc R U
H68C H -0.2053 0.2245 0.2344 0.146 Uiso 1 1 calc R U
C69 C -0.1768(6) 0.0888(5) 0.1888(5) 0.085(4) Uani 1 1 d . .
H69A H -0.1531 0.0929 0.1576 0.127 Uiso 1 1 calc R U
H69B H -0.1550 0.0664 0.2050 0.127 Uiso 1 1 calc R U
H69C H -0.2246 0.0674 0.1761 0.127 Uiso 1 1 calc R U
C70 C -0.2107(5) 0.1394(6) 0.2771(5) 0.079(4) Uani 1 1 d . .
H70A H -0.2102 0.1778 0.3062 0.118 Uiso 1 1 calc R U
H70B H -0.2579 0.1173 0.2630 0.118 Uiso 1 1 calc R U
H70C H -0.1883 0.1162 0.2920 0.118 Uiso 1 1 calc R U
C71 C 0.1348(3) 0.3072(3) 0.1915(3) 0.0212(15) Uani 1 1 d . .
C72 C 0.0675(4) 0.3099(4) 0.1955(3) 0.0377(19) Uani 1 1 d . .
C73 C 0.0207(4) 0.2949(4) 0.1489(3) 0.041(2) Uani 1 1 d . .
H73A H -0.0258 0.2949 0.1536 0.049 Uiso 1 1 calc R U
C74 C 0.0414(4) 0.2805(4) 0.0973(4) 0.046(2) Uani 1 1 d . .
C75 C 0.1079(5) 0.2778(4) 0.0930(3) 0.042(2) Uani 1 1 d . .
H75A H 0.1231 0.2666 0.0574 0.051 Uiso 1 1 calc R U
C76 C 0.1541(4) 0.2903(3) 0.1370(3) 0.0367(19) Uani 1 1 d . .
C77 C -0.0043(5) 0.2690(5) 0.0473(4) 0.063(3) Uani 1 1 d . .
C78 C 0.0152(9) 0.3191(7) 0.0288(6) 0.122(6) Uani 1 1 d . .
H78A H 0.0127 0.3562 0.0587 0.183 Uiso 1 1 calc R U
H78B H 0.0618 0.3225 0.0185 0.183 Uiso 1 1 calc R U
H78C H -0.0160 0.3122 -0.0030 0.183 Uiso 1 1 calc R U
C79 C -0.0751(8) 0.2726(11) 0.0619(5) 0.164(10) Uani 1 1 d . .
H79A H -0.0733 0.3116 0.0906 0.247 Uiso 1 1 calc R U
H79B H -0.1036 0.2676 0.0293 0.247 Uiso 1 1 calc R U
H79C H -0.0944 0.2410 0.0754 0.247 Uiso 1 1 calc R U
C80 C -0.0017(6) 0.2120(6) 0.0046(4) 0.080(4) Uani 1 1 d . .
H80A H -0.0151 0.1800 0.0187 0.120 Uiso 1 1 calc R U
H80B H -0.0331 0.2039 -0.0275 0.120 Uiso 1 1 calc R U
H80C H 0.0447 0.2141 -0.0060 0.120 Uiso 1 1 calc R U
C81 C 0.4121(4) 0.3009(4) 0.2617(3) 0.0387(19) Uani 1 1 d . .
C82 C 0.4859(4) 0.3244(4) 0.2652(3) 0.041(2) Uani 1 1 d . .
C83 C 0.5330(4) 0.2946(4) 0.2730(5) 0.060(3) Uani 1 1 d . .
H83A H 0.5175 0.2575 0.2772 0.072 Uiso 1 1 calc R U
C84 C 0.6016(5) 0.3174(4) 0.2747(5) 0.070(3) Uani 1 1 d . .
C85 C 0.6213(5) 0.3705(4) 0.2677(5) 0.061(3) Uani 1 1 d . .
H85A H 0.6687 0.3875 0.2697 0.074 Uiso 1 1 calc R U
C86 C 0.5771(4) 0.4003(4) 0.2580(4) 0.041(2) Uani 1 1 d . .
C87 C 0.5093(4) 0.3777(4) 0.2591(3) 0.0374(19) Uani 1 1 d . .
H87A H 0.4777 0.3996 0.2555 0.045 Uiso 1 1 calc R U
C88 C 0.4011(4) 0.5429(4) 0.7500(4) 0.041(2) Uani 1 1 d . .
C89 C 0.3006(5) 0.2096(4) 0.3832(3) 0.043(2) Uani 1 1 d . .
C90 C 0.3362(4) 0.1996(4) 0.4260(3) 0.042(2) Uani 1 1 d . .
C91 C 0.3826(6) 0.1636(5) 0.4124(4) 0.066(3) Uani 1 1 d . .
H91A H 0.3895 0.1445 0.3751 0.080 Uiso 1 1 calc R U
C92 C 0.4186(7) 0.1558(6) 0.4538(4) 0.080(4) Uani 1 1 d . .
C93 C 0.4082(6) 0.1841(5) 0.5070(4) 0.060(3) Uani 1 1 d . .
H93A H 0.4326 0.1789 0.5354 0.072 Uiso 1 1 calc R U
C94 C 0.3634(5) 0.2197(4) 0.5205(4) 0.051(2) Uani 1 1 d . .
C95 C 0.3280(4) 0.2271(3) 0.4820(3) 0.0342(18) Uani 1 1 d . .
H95A H 0.2965 0.2514 0.4922 0.041 Uiso 1 1 calc R U
C96 C 0.3541(5) 0.2513(4) 0.5794(3) 0.047(2) Uani 1 1 d . .
C97 C 0.1660(5) 0.3542(4) 0.4297(3) 0.048(2) Uani 1 1 d . .
C98 C 0.1734(4) 0.3951(4) 0.4885(3) 0.041(2) Uani 1 1 d . .
C99 C 0.1906(4) 0.3787(4) 0.5291(3) 0.0375(19) Uani 1 1 d . .
H99A H 0.1949 0.3391 0.5208 0.045 Uiso 1 1 calc R U
C100 C 0.2018(5) 0.4178(4) 0.5819(4) 0.050(2) Uani 1 1 d . .
C101 C 0.1967(7) 0.4756(5) 0.5937(4) 0.069(3) Uani 1 1 d . .
H10D H 0.2032 0.5035 0.6305 0.083 Uiso 1 1 calc R U
C102 C 0.1820(8) 0.4914(5) 0.5508(5) 0.090(4) Uani 1 1 d . .
C103 C 0.1659(7) 0.4510(4) 0.4994(4) 0.072(3) Uani 1 1 d . .
H10E H 0.1495 0.4615 0.4710 0.087 Uiso 1 1 calc R U
C104 C 0.2248(5) 0.3985(5) 0.6260(3) 0.051(2) Uani 1 1 d . .
C105 C 0.5350(4) 0.4025(4) 0.6963(4) 0.040(2) Uani 1 1 d . .
C106 C 0.5976(5) 0.4190(4) 0.6710(4) 0.052(2) Uani 1 1 d . .
C107 C 0.6228(6) 0.3759(4) 0.6306(5) 0.070(3) Uani 1 1 d . .
H10F H 0.6007 0.3348 0.6199 0.084 Uiso 1 1 calc R U
C108 C 0.6790(5) 0.3925(5) 0.6064(5) 0.065(3) Uani 1 1 d . .
C109 C 0.7123(5) 0.4508(4) 0.6246(4) 0.057(3) Uani 1 1 d . .
H10G H 0.7529 0.4626 0.6095 0.068 Uiso 1 1 calc R U
C110 C 0.6877(4) 0.4947(4) 0.6659(4) 0.048(2) Uani 1 1 d . .
C111 C 0.6292(4) 0.4770(3) 0.6872(4) 0.043(2) Uani 1 1 d . .
H11B H 0.6108 0.5060 0.7137 0.051 Uiso 1 1 calc R U
C112 C 0.2783(4) 0.4405(4) 0.3124(4) 0.045(2) Uani 1 1 d . .
C113 C 0.6368(3) 0.2343(4) 0.2893(5) 0.076(3) Uani 1 1 d D .
H11C H 0.5971 0.2300 0.3104 0.091 Uiso 1 1 calc R U
H11D H 0.6764 0.2313 0.3097 0.091 Uiso 1 1 calc R U
C114 C 0.6217(2) 0.1828(4) 0.2325(5) 0.074(3) Uani 1 1 d D .
C115 C 0.6235(3) 0.1922(6) 0.1862(6) 0.097(5) Uani 1 1 d D .
H11E H 0.6341 0.2322 0.1878 0.117 Uiso 1 1 calc R U
C116 C 0.6111(4) 0.1482(7) 0.1378(6) 0.095(5) Uani 1 1 d D .
H11F H 0.6135 0.1575 0.1056 0.114 Uiso 1 1 calc R U
C117 C 0.5950(4) 0.0904(6) 0.1324(6) 0.082(4) Uani 1 1 d D .
C118 C 0.5803(5) 0.0413(7) 0.0792(6) 0.126(7) Uani 1 1 d D .
H11G H 0.5817 0.0491 0.0462 0.151 Uiso 1 1 calc R U
C119 C 0.5648(5) -0.0146(6) 0.0773(5) 0.114(6) Uani 1 1 d D .
H11H H 0.5553 -0.0467 0.0426 0.136 Uiso 1 1 calc R U
C120 C 0.5621(4) -0.0281(5) 0.1267(6) 0.096(4) Uani 1 1 d D .
C121 C 0.5464(4) -0.0860(6) 0.1248(7) 0.108(5) Uani 1 1 d D .
H12A H 0.5375 -0.1180 0.0900 0.129 Uiso 1 1 calc R U
C122 C 0.5436(4) -0.0983(7) 0.1704(8) 0.122(6) Uani 1 1 d D .
H12B H 0.5326 -0.1385 0.1681 0.147 Uiso 1 1 calc R U
C123 C 0.5567(4) -0.0523(5) 0.2204(6) 0.091(4) Uani 1 1 d D .
H12C H 0.5539 -0.0610 0.2528 0.110 Uiso 1 1 calc R U
C124 C 0.5738(3) 0.0068(5) 0.2251(5) 0.064(3) Uani 1 1 d D .
C125 C 0.5877(4) 0.0540(5) 0.2777(5) 0.076(3) Uani 1 1 d D .
H12D H 0.5863 0.0452 0.3101 0.091 Uiso 1 1 calc R U
C126 C 0.6032(3) 0.1126(5) 0.2815(6) 0.093(5) Uani 1 1 d D .
H12E H 0.6121 0.1445 0.3164 0.111 Uiso 1 1 calc R U
C127 C 0.6057(3) 0.1244(5) 0.2323(5) 0.082(4) Uani 1 1 d D .
C128 C 0.5921(3) 0.0774(5) 0.1808(5) 0.075(3) Uani 1 1 d D .
C129 C 0.5761(3) 0.0189(5) 0.1761(5) 0.074(3) Uani 1 1 d D .
C130 C 0.1605(12) 0.5871(8) 0.6161(3) 0.224(9) Uani 1 1 d D U
H13B H 0.2044 0.6076 0.6394 0.269 Uiso 1 1 calc DR U
H13C H 0.1308 0.5631 0.6339 0.269 Uiso 1 1 calc R U
C131 C 0.1248(10) 0.6335(7) 0.6060(2) 0.183(6) Uani 1 1 d D U
C132 C 0.0594(11) 0.6269(8) 0.6056(3) 0.183(7) Uani 1 1 d D U
H13D H 0.0342 0.5928 0.6115 0.220 Uiso 1 1 calc R U
C133 C 0.0246(11) 0.6623(8) 0.5980(4) 0.163(6) Uani 1 1 d D U
H13E H -0.0233 0.6528 0.5990 0.196 Uiso 1 1 calc R U
C134 C 0.0539(8) 0.7115(7) 0.5888(3) 0.137(5) Uani 1 1 d D U
C135 C 0.0115(9) 0.7481(7) 0.5795(4) 0.128(4) Uani 1 1 d D U
H13F H -0.0366 0.7373 0.5795 0.153 Uiso 1 1 calc R U
C136 C 0.0431(10) 0.7983(8) 0.5708(4) 0.168(6) Uani 1 1 d D U
H13G H 0.0194 0.8250 0.5651 0.201 Uiso 1 1 calc R U
C137 C 0.1185(11) 0.8072(8) 0.5713(4) 0.175(6) Uani 1 1 d D U
C138 C 0.1515(13) 0.8565(9) 0.5622(5) 0.219(7) Uani 1 1 d D U
H13H H 0.1282 0.8832 0.5561 0.263 Uiso 1 1 calc R U
C139 C 0.2192(13) 0.8647(10) 0.5625(5) 0.222(7) Uani 1 1 d D U
H13I H 0.2432 0.8990 0.5563 0.267 Uiso 1 1 calc R U
C140 C 0.2564(12) 0.8298(10) 0.5706(5) 0.209(7) Uani 1 1 d D U
H14C H 0.3044 0.8403 0.5700 0.251 Uiso 1 1 calc R U
C141 C 0.2261(11) 0.7783(9) 0.5798(4) 0.212(7) Uani 1 1 d D U
C142 C 0.2695(11) 0.7430(9) 0.5876(5) 0.220(7) Uani 1 1 d D U
H14D H 0.3174 0.7534 0.5868 0.264 Uiso 1 1 calc R U
C143 C 0.2353(10) 0.6914(9) 0.5966(4) 0.194(7) Uani 1 1 d D U
H14E H 0.2587 0.6644 0.6019 0.232 Uiso 1 1 calc DR U
C144 C 0.1638(9) 0.6827(7) 0.5972(3) 0.154(5) Uani 1 1 d D U
C145 C 0.1251(9) 0.7202(7) 0.5885(3) 0.160(5) Uani 1 1 d D U
C146 C 0.1531(10) 0.7700(8) 0.5795(3) 0.171(5) Uani 1 1 d D U
C147 C 0.7013(9) 0.2917(4) 0.5639(6) 0.159(6) Uani 1 1 d D U
H14A H 0.7188 0.2676 0.5304 0.191 Uiso 1 1 calc R U
H14B H 0.6557 0.2696 0.5679 0.191 Uiso 1 1 calc R U
C148 C 0.7520(9) 0.3126(3) 0.6161(6) 0.209(7) Uani 1 1 d D U
C149 C 0.7307(11) 0.3218(5) 0.6648(8) 0.251(10) Uani 1 1 d D U
H14F H 0.6828 0.3150 0.6660 0.302 Uiso 1 1 calc R U
C150 C 0.7673(13) 0.3392(7) 0.7116(9) 0.306(12) Uani 1 1 d D U
H15B H 0.7460 0.3442 0.7445 0.367 Uiso 1 1 calc R U
C151 C 0.8365(13) 0.3500(6) 0.7131(10) 0.293(9) Uani 1 1 d D U
C152 C 0.8774(15) 0.3696(8) 0.7656(10) 0.323(12) Uani 1 1 d D U
H15C H 0.8563 0.3747 0.7986 0.387 Uiso 1 1 calc R U
C153 C 0.9464(15) 0.3803(8) 0.7665(11) 0.323(12) Uani 1 1 d D U
H15D H 0.9752 0.3932 0.7998 0.388 Uiso 1 1 calc R U
C154 C 0.9743(14) 0.3710(7) 0.7136(11) 0.318(9) Uani 1 1 d D U
C155 C 1.0446(14) 0.3819(8) 0.7145(14) 0.318(10) Uani 1 1 d D U
H15E H 1.0735 0.3951 0.7477 0.382 Uiso 1 1 calc R U
C156 C 1.0694(15) 0.3731(9) 0.6664(15) 0.331(10) Uani 1 1 d D U
H15F H 1.1174 0.3801 0.6662 0.397 Uiso 1 1 calc R U
C157 C 1.0315(14) 0.3549(9) 0.6178(14) 0.326(9) Uani 1 1 d D U
H15G H 1.0537 0.3499 0.5853 0.391 Uiso 1 1 calc R U
C158 C 0.9590(13) 0.3430(7) 0.6138(11) 0.319(9) Uani 1 1 d D U
C159 C 0.9199(13) 0.3236(8) 0.5609(11) 0.276(8) Uani 1 1 d D U
H15H H 0.9418 0.3186 0.5283 0.331 Uiso 1 1 calc R U
C160 C 0.8479(12) 0.3124(6) 0.5593(10) 0.269(10) Uani 1 1 d D U
H16C H 0.8190 0.2997 0.5262 0.323 Uiso 1 1 calc R U
C161 C 0.8226(10) 0.3217(5) 0.6109(9) 0.265(10) Uani 1 1 d D U
C162 C 0.8633(11) 0.3407(5) 0.6616(9) 0.296(10) Uani 1 1 d D U
C163 C 0.9322(12) 0.3523(6) 0.6660(10) 0.309(10) Uani 1 1 d D U
C164 C 0.4797(11) 0.0945(8) 0.4761(5) 0.285(14) Uani 1 1 d D U
H16A H 0.4381 0.0795 0.4912 0.342 Uiso 1 1 calc R U
H16B H 0.5097 0.1275 0.5070 0.342 Uiso 1 1 calc DR U
C165 C 0.5164(8) 0.0440(5) 0.4546(3) 0.255(10) Uani 1 1 d D U
C166 C 0.4812(10) -0.0075(7) 0.4189(5) 0.309(14) Uani 1 1 d D U
H16D H 0.4351 -0.0102 0.4086 0.370 Uiso 1 1 calc R U
C167 C 0.5035(11) -0.0554(9) 0.3962(7) 0.286(13) Uani 1 1 d D U
H16E H 0.4738 -0.0907 0.3709 0.343 Uiso 1 1 calc R U
C168 C 0.5693(11) -0.0548(9) 0.4087(6) 0.255(10) Uani 1 1 d D U
C169 C 0.5953(11) -0.1068(9) 0.3848(6) 0.199(7) Uani 1 1 d D U
H16F H 0.5664 -0.1425 0.3594 0.239 Uiso 1 1 calc R U
C170 C 0.6593(11) -0.1055(11) 0.3978(8) 0.216(8) Uani 1 1 d D U
H17A H 0.6769 -0.1396 0.3820 0.260 Uiso 1 1 calc R U
C171 C 0.7017(11) -0.0493(11) 0.4373(8) 0.275(11) Uani 1 1 d D U
C172 C 0.7678(12) -0.0499(14) 0.4496(10) 0.335(14) Uani 1 1 d D U
H17B H 0.7849 -0.0844 0.4337 0.402 Uiso 1 1 calc R U
C173 C 0.8053(14) 0.0006(15) 0.4850(11) 0.357(12) Uani 1 1 d D U
H17C H 0.8514 0.0025 0.4947 0.429 Uiso 1 1 calc R U
C174 C 0.7826(13) 0.0495(14) 0.5082(10) 0.358(11) Uani 1 1 d D U
H17D H 0.8130 0.0844 0.5336 0.430 Uiso 1 1 calc R U
C175 C 0.7152(13) 0.0517(12) 0.4968(9) 0.345(11) Uani 1 1 d D U
C176 C 0.6969(13) 0.1071(12) 0.5245(9) 0.331(11) Uani 1 1 d D U
H17E H 0.7276 0.1417 0.5498 0.397 Uiso 1 1 calc R U
C177 C 0.6297(12) 0.1049(11) 0.5104(8) 0.348(15) Uani 1 1 d D U
H17F H 0.6128 0.1394 0.5267 0.418 Uiso 1 1 calc DR U
C178 C 0.5854(10) 0.0516(9) 0.4720(6) 0.288(12) Uani 1 1 d D U
C179 C 0.6094(10) -0.0005(9) 0.4470(6) 0.254(10) Uani 1 1 d D U
C180 C 0.6738(10) -0.0022(10) 0.4586(7) 0.264(10) Uani 1 1 d D 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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O34 Co1 O27 82.7(3) .
O34 Co1 O13 94.3(2) .
O27 Co1 O13 174.8(2) .
O34 Co1 O2 89.1(2) .
O27 Co1 O2 88.2(3) .
O13 Co1 O2 87.6(2) .
O34 Co1 O4 177.6(2) .
O27 Co1 O4 96.2(2) .
O13 Co1 O4 86.7(2) .
O2 Co1 O4 88.7(2) .
O34 Co1 O1 98.3(2) .
O27 Co1 O1 99.7(2) .
O13 Co1 O1 84.8(2) .
O2 Co1 O1 169.8(2) .
O4 Co1 O1 84.0(2) .
O34 Co1 Co2 137.51(19) .
O27 Co1 Co2 77.95(19) .
O13 Co1 Co2 107.00(16) .
O2 Co1 Co2 127.21(18) .
O4 Co1 Co2 43.94(14) .
O1 Co1 Co2 49.52(15) .
O34 Co1 Co4 78.59(18) .
O27 Co1 Co4 139.38(18) .
O13 Co1 Co4 43.17(15) .
O2 Co1 Co4 126.86(19) .
O4 Co1 Co4 103.60(16) .
O1 Co1 Co4 48.84(15) .
Co2 Co1 Co4 92.18(5) .
O29 Co2 O28 84.4(2) .
O29 Co2 O4 176.6(2) .
O28 Co2 O4 92.6(2) .
O29 Co2 O7 94.6(2) .
O28 Co2 O7 171.1(2) .
O4 Co2 O7 88.6(2) .
O29 Co2 O5 90.4(2) .
O28 Co2 O5 86.1(2) .
O4 Co2 O5 91.0(2) .
O7 Co2 O5 85.1(2) .
O29 Co2 O1 95.7(2) .
O28 Co2 O1 106.0(2) .
O4 Co2 O1 83.6(2) .
O7 Co2 O1 82.8(2) .
O5 Co2 O1 166.8(2) .
O29 Co2 Co1 131.65(19) .
O28 Co2 Co1 80.10(17) .
O4 Co2 Co1 45.94(15) .
O7 Co2 Co1 106.82(15) .
O5 Co2 Co1 133.30(15) .
O1 Co2 Co1 47.07(12) .
O29 Co2 Co3 79.17(17) .
O28 Co2 Co3 144.68(16) .
O4 Co2 Co3 102.52(16) .
O7 Co2 Co3 42.94(14) .
O5 Co2 Co3 124.72(15) .
O1 Co2 Co3 45.84(13) .
Co1 Co2 Co3 87.78(5) .
O30 Co3 O31 81.7(2) .
O30 Co3 O7 91.8(2) .
O31 Co3 O7 171.4(2) .
O30 Co3 O10 175.9(2) .
O31 Co3 O10 96.1(2) .
O7 Co3 O10 90.0(2) .
O30 Co3 O8 89.1(2) .
O31 Co3 O8 87.4(2) .
O7 Co3 O8 86.9(2) .
O10 Co3 O8 87.3(2) .
O30 Co3 O1 98.6(2) .
O31 Co3 O1 100.2(2) .
O7 Co3 O1 86.3(2) .
O10 Co3 O1 85.2(2) .
O8 Co3 O1 169.9(2) .
O30 Co3 Co4 138.34(17) .
O31 Co3 Co4 79.80(16) .
O7 Co3 Co4 108.73(15) .
O10 Co3 Co4 44.02(14) .
O8 Co3 Co4 126.78(16) .
O1 Co3 Co4 49.30(15) .
O30 Co3 Co2 78.19(16) .
O31 Co3 Co2 138.94(16) .
O7 Co3 Co2 43.60(15) .
O10 Co3 Co2 105.61(15) .
O8 Co3 Co2 127.30(15) .
O1 Co3 Co2 49.05(14) .
Co4 Co3 Co2 92.02(5) .
O32 Co4 O33 84.1(2) .
O32 Co4 O13 177.2(2) .
O33 Co4 O13 94.1(2) .
O32 Co4 O10 91.8(2) .
O33 Co4 O10 175.9(2) .
O13 Co4 O10 90.0(2) .
O32 Co4 O11 89.6(2) .
O33 Co4 O11 88.9(2) .
O13 Co4 O11 88.3(2) .
O10 Co4 O11 90.5(2) .
O32 Co4 O1 100.0(2) .
O33 Co4 O1 98.8(2) .
O13 Co4 O1 82.4(2) .
O10 Co4 O1 82.4(2) .
O11 Co4 O1 168.2(2) .
O32 Co4 Co3 77.63(16) .
O33 Co4 Co3 135.18(18) .
O13 Co4 Co3 105.12(17) .
O10 Co4 Co3 43.79(15) .
O11 Co4 Co3 130.89(15) .
O1 Co4 Co3 46.35(13) .
O32 Co4 Co1 138.71(18) .
O33 Co4 Co1 79.48(17) .
O13 Co4 Co1 42.53(16) .
O10 Co4 Co1 104.10(16) .
O11 Co4 Co1 127.30(16) .
O1 Co4 Co1 46.74(12) .
Co3 Co4 Co1 87.92(5) .
O35 Co5 O42 83.6(2) .
O35 Co5 O14 93.3(2) .
O42 Co5 O14 175.0(2) .
O35 Co5 O24 88.7(2) .
O42 Co5 O24 89.3(2) .
O14 Co5 O24 86.7(2) .
O35 Co5 O23 175.5(2) .
O42 Co5 O23 96.9(2) .
O14 Co5 O23 85.9(2) .
O24 Co5 O23 86.9(2) .
O35 Co5 O26 101.2(2) .
O42 Co5 O26 101.0(2) .
O14 Co5 O26 83.4(2) .
O24 Co5 O26 166.4(2) .
O23 Co5 O26 83.1(2) .
O35 Co5 Co8 139.91(16) .
O42 Co5 Co8 81.43(16) .
O14 Co5 Co8 103.41(16) .
O24 Co5 Co8 127.89(17) .
O23 Co5 Co8 44.41(14) .
O26 Co5 Co8 46.60(14) .
O35 Co5 Co6 80.05(18) .
O42 Co5 Co6 138.97(17) .
O14 Co5 Co6 43.54(14) .
O24 Co5 Co6 127.34(15) .
O23 Co5 Co6 102.21(16) .
O26 Co5 Co6 47.04(13) .
Co8 Co5 Co6 87.38(6) .
O37 Co6 O36 82.3(2) .
O37 Co6 O14 173.7(2) .
O36 Co6 O14 92.2(2) .
O37 Co6 O17 95.1(2) .
O36 Co6 O17 175.2(2) .
O14 Co6 O17 90.1(2) .
O37 Co6 O15 89.9(2) .
O36 Co6 O15 88.4(2) .
O14 Co6 O15 86.9(2) .
O17 Co6 O15 87.6(2) .
O37 Co6 O26 99.8(2) .
O36 Co6 O26 98.6(2) .
O14 Co6 O26 84.0(2) .
O17 Co6 O26 85.8(2) .
O15 Co6 O26 168.7(2) .
O37 Co6 Co7 79.15(17) .
O36 Co6 Co7 138.70(16) .
O14 Co6 Co7 107.06(16) .
O17 Co6 Co7 43.91(13) .
O15 Co6 Co7 127.82(17) .
O26 Co6 Co7 49.75(15) .
O37 Co6 Co5 137.19(17) .
O36 Co6 Co5 77.46(18) .
O14 Co6 Co5 43.36(14) .
O17 Co6 Co5 107.06(16) .
O15 Co6 Co5 126.35(18) .
O26 Co6 Co5 47.83(16) .
Co7 Co6 Co5 91.84(5) .
O39 Co7 O38 83.6(2) .
O39 Co7 O20 93.9(2) .
O38 Co7 O20 175.8(2) .
O39 Co7 O17 176.9(2) .
O38 Co7 O17 93.3(2) .
O20 Co7 O17 89.1(2) .
O39 Co7 O18 89.7(2) .
O38 Co7 O18 88.9(2) .
O20 Co7 O18 87.6(2) .
O17 Co7 O18 89.6(2) .
O39 Co7 O26 97.5(2) .
O38 Co7 O26 100.7(2) .
O20 Co7 O26 83.0(2) .
O17 Co7 O26 83.7(2) .
O18 Co7 O26 168.5(2) .
O39 Co7 Co8 79.24(19) .
O38 Co7 Co8 139.27(16) .
O20 Co7 Co8 43.01(14) .
O17 Co7 Co8 103.61(16) .
O18 Co7 Co8 127.34(15) .
O26 Co7 Co8 46.37(14) .
O39 Co7 Co6 135.32(19) .
O38 Co7 Co6 79.15(16) .
O20 Co7 Co6 104.94(16) .
O17 Co7 Co6 44.22(14) .
O18 Co7 Co6 130.45(14) .
O26 Co7 Co6 47.09(13) .
Co8 Co7 Co6 87.57(6) .
O41 Co8 O40 82.3(2) .
O41 Co8 O20 171.8(2) .
O40 Co8 O20 93.6(2) .
O41 Co8 O23 93.5(2) .
O40 Co8 O23 173.4(2) .
O20 Co8 O23 90.0(2) .
O41 Co8 O21 85.2(2) .
O40 Co8 O21 84.7(2) .
O20 Co8 O21 87.4(2) .
O23 Co8 O21 89.9(2) .
O41 Co8 O26 100.6(2) .
O40 Co8 O26 99.4(2) .
O20 Co8 O26 87.0(2) .
O23 Co8 O26 86.3(2) .
O21 Co8 O26 173.2(2) .
O41 Co8 Co5 77.87(15) .
O40 Co8 Co5 136.90(17) .
O20 Co8 Co5 109.73(15) .
O23 Co8 Co5 46.01(14) .
O21 Co8 Co5 130.48(17) .
O26 Co8 Co5 48.70(15) .
O41 Co8 Co7 141.34(16) .
O40 Co8 Co7 79.13(17) .
O20 Co8 Co7 43.52(14) .
O23 Co8 Co7 107.20(15) .
O21 Co8 Co7 126.01(16) .
O26 Co8 Co7 50.35(15) .
Co5 Co8 Co7 93.20(5) .
O2 S1 O3 114.0(4) .
O2 S1 C6 107.4(4) .
O3 S1 C6 108.3(4) .
O2 S1 C12 110.7(4) .
O3 S1 C12 108.1(4) .
C6 S1 C12 108.3(4) .
O6 S2 O5 115.0(4) .
O6 S2 C22 107.4(4) .
O5 S2 C22 110.2(4) .
O6 S2 C16 107.3(4) .
O5 S2 C16 109.2(4) .
C22 S2 C16 107.5(4) .
O9 S3 O8 115.5(3) .
O9 S3 C32 108.4(4) .
O8 S3 C32 110.7(3) .
O9 S3 C26 107.2(3) .
O8 S3 C26 110.2(4) .
C32 S3 C26 104.2(4) .
O12 S4 O11 115.4(3) .
O12 S4 C36 107.9(4) .
O11 S4 C36 108.7(3) .
O12 S4 C2 107.9(4) .
O11 S4 C2 110.2(4) .
C36 S4 C2 106.3(4) .
O25 S5 O24 115.3(3) .
O25 S5 C52 107.7(4) .
O24 S5 C52 109.2(3) .
O25 S5 C46 107.6(4) .
O24 S5 C46 110.0(3) .
C52 S5 C46 106.6(4) .
O16 S6 O15 115.0(3) .
O16 S6 C62 107.5(4) .
O15 S6 C62 111.1(4) .
O16 S6 C56 106.7(4) .
O15 S6 C56 111.2(4) .
C62 S6 C56 104.7(4) .
O19 S7 O18 115.7(3) .
O19 S7 C72 108.4(4) .
O18 S7 C72 108.3(3) .
O19 S7 C66 108.2(4) .
O18 S7 C66 110.5(3) .
C72 S7 C66 105.2(4) .
O22 S8 O21 114.1(3) .
O22 S8 C76 108.0(4) .
O21 S8 C76 110.3(4) .
O22 S8 C42 108.9(4) .
O21 S8 C42 108.0(3) .
C76 S8 C42 107.4(4) .
Co3 O1 Co1 144.2(3) .
Co3 O1 Co4 84.3(2) .
Co1 O1 Co4 84.42(19) .
Co3 O1 Co2 85.10(19) .
Co1 O1 Co2 83.42(19) .
Co4 O1 Co2 142.4(3) .
S1 O2 Co1 119.5(3) .
C11 O4 Co2 130.0(5) .
C11 O4 Co1 131.2(4) .
Co2 O4 Co1 90.1(2) .
S2 O5 Co2 118.4(3) .
C21 O7 Co3 132.8(4) .
C21 O7 Co2 133.7(4) .
Co3 O7 Co2 93.5(2) .
S3 O8 Co3 120.2(3) .
C31 O10 Co3 135.9(4) .
C31 O10 Co4 128.6(5) .
Co3 O10 Co4 92.2(2) .
S4 O11 Co4 118.7(3) .
C1 O13 Co1 132.4(5) .
C1 O13 Co4 132.8(5) .
Co1 O13 Co4 94.3(2) .
C51 O14 Co5 133.2(5) .
C51 O14 Co6 133.5(5) .
Co5 O14 Co6 93.10(19) .
S6 O15 Co6 118.5(3) .
C61 O17 Co7 131.1(4) .
C61 O17 Co6 134.6(4) .
Co7 O17 Co6 91.88(19) .
S7 O18 Co7 119.6(3) .
C71 O20 Co8 133.5(4) .
C71 O20 Co7 132.4(5) .
Co8 O20 Co7 93.5(2) .
S8 O21 Co8 118.5(3) .
C41 O23 Co8 131.7(4) .
C41 O23 Co5 131.9(5) .
Co8 O23 Co5 89.58(19) .
S5 O24 Co5 120.9(3) .
Co8 O26 Co6 141.3(3) .
Co8 O26 Co5 84.7(2) .
Co6 O26 Co5 85.13(19) .
Co8 O26 Co7 83.27(18) .
Co6 O26 Co7 83.2(2) .
Co5 O26 Co7 143.6(3) .
C96 O27 Co1 130.2(5) .
C96 O28 Co2 123.4(6) .
C105 O29 Co2 129.1(6) .
C105 O30 Co3 128.3(5) .
C88 O31 Co3 127.1(5) .
C88 O32 Co4 130.4(5) .
C104 O33 Co4 125.6(6) .
C104 O34 Co1 128.2(5) .
C89 O35 Co5 126.8(6) .
C89 O36 Co6 130.8(5) .
C97 O37 Co6 126.8(5) .
C97 O38 Co7 127.1(6) .
C112 O39 Co7 128.1(6) .
C112 O40 Co8 128.0(5) .
C81 O41 Co8 130.4(5) .
C81 O42 Co5 123.2(5) .
C92 N1 C164 117.2(10) .
C108 N2 C147 124.2(11) .
C102 N3 C130 119.8(11) .
C84 N4 C113 123.3(8) .
O13 C1 C6 122.1(7) .
O13 C1 C2 122.2(7) .
C6 C1 C2 115.5(7) .
C1 C2 C3 123.2(8) .
C1 C2 S4 124.2(6) .
C3 C2 S4 112.0(7) .
C4 C3 C2 119.1(10) .
C5 C4 C3 117.1(9) .
C5 C4 C7 122.3(9) .
C3 C4 C7 120.6(10) .
C4 C5 C6 123.8(10) .
C1 C6 C5 120.9(9) .
C1 C6 S1 125.7(6) .
C5 C6 S1 113.3(7) .
C4 C7 C9 111.6(10) .
C4 C7 C8 108.0(9) .
C9 C7 C8 104.0(12) .
C4 C7 C10 108.3(9) .
C9 C7 C10 121.2(17) .
C8 C7 C10 102.4(17) .
O4 C11 C12 124.2(7) .
O4 C11 C16 124.1(7) .
C12 C11 C16 111.6(7) .
C13 C12 C11 124.3(8) .
C13 C12 S1 114.7(7) .
C11 C12 S1 120.9(6) .
C12 C13 C14 120.9(8) .
C15 C14 C13 115.9(8) .
C15 C14 C17 120.9(9) .
C13 C14 C17 123.2(8) .
C16 C15 C14 122.6(9) .
C15 C16 C11 124.4(7) .
C15 C16 S2 114.4(7) .
C11 C16 S2 121.1(6) .
C18 C17 C14 111.9(9) .
C18 C17 C19 108.1(10) .
C14 C17 C19 107.5(8) .
C18 C17 C20 110.1(9) .
C14 C17 C20 108.5(9) .
C19 C17 C20 110.7(11) .
O7 C21 C26 124.7(6) .
O7 C21 C22 123.3(6) .
C26 C21 C22 112.0(6) .
C23 C22 C21 123.5(7) .
C23 C22 S2 114.5(6) .
C21 C22 S2 121.9(6) .
C22 C23 C24 121.5(7) .
C25 C24 C23 116.0(7) .
C25 C24 C27 121.9(7) .
C23 C24 C27 122.1(7) .
C26 C25 C24 124.0(7) .
C25 C26 C21 122.8(7) .
C25 C26 S3 114.8(6) .
C21 C26 S3 122.3(6) .
C29 C27 C28 110.2(9) .
C29 C27 C24 112.9(8) .
C28 C27 C24 111.2(8) .
C29 C27 C30 106.5(9) .
C28 C27 C30 108.3(9) .
C24 C27 C30 107.4(8) .
O10 C31 C36 125.0(6) .
O10 C31 C32 119.8(7) .
C36 C31 C32 115.2(7) .
C33 C32 C31 119.5(8) .
C33 C32 S3 117.6(6) .
C31 C32 S3 122.9(6) .
C34 C33 C32 124.6(8) .
C33 C34 C35 116.7(7) .
C33 C34 C37 122.5(7) .
C35 C34 C37 120.8(8) .
C34 C35 C36 122.6(8) .
C31 C36 C35 121.4(7) .
C31 C36 S4 123.5(6) .
C35 C36 S4 115.1(6) .
C40 C37 C38 119.7(13) .
C40 C37 C39 109.9(16) .
C38 C37 C39 93.0(15) .
C40 C37 C34 111.9(8) .
C38 C37 C34 111.4(10) .
C39 C37 C34 109.1(10) .
O23 C41 C46 124.9(7) .
O23 C41 C42 123.2(6) .
C46 C41 C42 111.9(6) .
C43 C42 C41 122.4(7) .
C43 C42 S8 115.1(6) .
C41 C42 S8 122.4(6) .
C44 C43 C42 123.5(7) .
C45 C44 C43 114.7(7) .
C45 C44 C47 124.2(8) .
C43 C44 C47 121.1(8) .
C44 C45 C46 123.4(8) .
C41 C46 C45 124.1(8) .
C41 C46 S5 120.0(6) .
C45 C46 S5 115.9(7) .
C44 C47 C48 109.2(8) .
C44 C47 C49 112.0(8) .
C48 C47 C49 107.4(9) .
C44 C47 C50 109.2(8) .
C48 C47 C50 109.3(8) .
C49 C47 C50 109.6(9) .
O14 C51 C56 123.0(7) .
O14 C51 C52 122.2(6) .
C56 C51 C52 114.7(6) .
C53 C52 C51 121.5(7) .
C53 C52 S5 113.9(6) .
C51 C52 S5 124.3(5) .
C52 C53 C54 122.0(8) .
C55 C54 C53 117.5(7) .
C55 C54 C57 122.0(8) .
C53 C54 C57 120.3(8) .
C54 C55 C56 122.5(8) .
C51 C56 C55 121.7(7) .
C51 C56 S6 123.5(6) .
C55 C56 S6 114.8(6) .
C60 C57 C58 108.0(9) .
C60 C57 C54 113.6(8) .
C58 C57 C54 108.6(8) .
C60 C57 C59 110.3(9) .
C58 C57 C59 109.8(9) .
C54 C57 C59 106.6(8) .
O17 C61 C66 124.3(6) .
O17 C61 C62 120.5(6) .
C66 C61 C62 115.1(6) .
C63 C62 C61 120.3(7) .
C63 C62 S6 116.1(6) .
C61 C62 S6 123.6(5) .
C62 C63 C64 123.1(8) .
C65 C64 C63 115.5(8) .
C65 C64 C67 125.2(9) .
C63 C64 C67 119.3(8) .
C64 C65 C66 122.7(8) .
C61 C66 C65 123.1(7) .
C61 C66 S7 123.3(6) .
C65 C66 S7 113.6(6) .
C70 C67 C69 105.7(10) .
C70 C67 C68 112.4(10) .
C69 C67 C68 109.7(10) .
C70 C67 C64 110.6(8) .
C69 C67 C64 108.9(9) .
C68 C67 C64 109.4(8) .
O20 C71 C72 122.8(6) .
O20 C71 C76 122.3(6) .
C72 C71 C76 114.8(6) .
C71 C72 C73 122.7(7) .
C71 C72 S7 124.6(5) .
C73 C72 S7 112.6(6) .
C74 C73 C72 121.0(8) .
C73 C74 C75 116.5(7) .
C73 C74 C77 123.4(8) .
C75 C74 C77 120.1(8) .
C74 C75 C76 124.0(8) .
C75 C76 C71 120.9(7) .
C75 C76 S8 115.6(7) .
C71 C76 S8 123.3(5) .
C80 C77 C78 112.3(11) .
C80 C77 C74 109.8(9) .
C78 C77 C74 109.7(10) .
C80 C77 C79 113.5(12) .
C78 C77 C79 100.9(13) .
C74 C77 C79 110.4(9) .
O41 C81 O42 126.5(7) .
O41 C81 C82 116.1(7) .
O42 C81 C82 117.3(8) .
C87 C82 C83 118.3(8) .
C87 C82 C81 118.3(8) .
C83 C82 C81 123.3(8) .
C84 C83 C82 121.6(9) .
N4 C84 C85 118.1(9) .
N4 C84 C83 124.9(9) .
C85 C84 C83 117.0(9) .
C86 C85 C84 123.6(9) .
C85 C86 C87 117.8(8) .
C85 C86 C88 123.1(8) 2_666
C87 C86 C88 119.0(7) 2_666
C86 C87 C82 121.5(8) .
O31 C88 O32 122.9(8) .
O31 C88 C86 119.0(7) 2_666
O32 C88 C86 117.9(7) 2_666
O36 C89 O35 124.8(8) .
O36 C89 C90 116.9(8) .
O35 C89 C90 118.2(8) .
C91 C90 C95 117.9(8) .
C91 C90 C89 119.9(8) .
C95 C90 C89 122.1(8) .
C92 C91 C90 119.7(9) .
N1 C92 C93 124.5(9) .
N1 C92 C91 116.5(10) .
C93 C92 C91 118.9(10) .
C92 C93 C94 121.6(9) .
C95 C94 C93 120.7(9) .
C95 C94 C96 118.9(9) .
C93 C94 C96 120.4(8) .
C94 C95 C90 121.1(8) .
O27 C96 O28 126.2(8) .
O27 C96 C94 117.5(8) .
O28 C96 C94 116.3(9) .
O38 C97 O37 126.2(8) .
O38 C97 C98 116.2(8) .
O37 C97 C98 117.6(7) .
C99 C98 C103 120.7(8) .
C99 C98 C97 121.6(8) .
C103 C98 C97 117.7(8) .
C98 C99 C100 120.9(8) .
C99 C100 C101 119.4(8) .
C99 C100 C104 119.2(8) .
C101 C100 C104 121.2(8) .
C102 C101 C100 117.9(9) .
C103 C102 C101 121.5(10) .
C103 C102 N3 117.2(9) .
C101 C102 N3 120.2(10) .
C102 C103 C98 119.0(9) .
O34 C104 O33 127.2(8) .
O34 C104 C100 119.7(8) .
O33 C104 C100 113.1(9) .
O29 C105 O30 124.3(8) .
O29 C105 C106 117.7(8) .
O30 C105 C106 118.1(7) .
C111 C106 C107 120.3(9) .
C111 C106 C105 117.9(8) .
C107 C106 C105 121.8(8) .
C108 C107 C106 120.6(9) .
C109 C108 N2 120.4(10) .
C109 C108 C107 118.7(10) .
N2 C108 C107 120.8(10) .
C108 C109 C110 121.1(9) .
C111 C110 C109 118.7(8) .
C111 C110 C112 117.5(8) 2_666
C109 C110 C112 123.8(8) 2_666
C106 C111 C110 120.4(8) .
O40 C112 O39 125.0(7) .
O40 C112 C110 117.9(7) 2_666
O39 C112 C110 116.9(8) 2_666
N4 C113 C114 112.6(10) .
C115 C114 C127 121.0(11) .
C115 C114 C113 122.4(10) .
C127 C114 C113 116.5(10) .
C116 C115 C114 122.3(12) .
C115 C116 C117 122.1(12) .
C116 C117 C128 118.2(12) .
C116 C117 C118 122.7(12) .
C128 C117 C118 119.1(11) .
C119 C118 C117 119.1(13) .
C118 C119 C120 122.0(13) .
C129 C120 C121 120.4(13) .
C129 C120 C119 117.7(11) .
C121 C120 C119 121.9(13) .
C122 C121 C120 121.8(15) .
C121 C122 C123 119.1(15) .
C122 C123 C124 121.8(14) .
C123 C124 C129 118.2(11) .
C123 C124 C125 120.7(11) .
C129 C124 C125 121.1(10) .
C126 C125 C124 119.8(11) .
C125 C126 C127 118.8(12) .
C128 C127 C114 116.8(11) .
C128 C127 C126 120.7(10) .
C114 C127 C126 122.5(12) .
C129 C128 C127 121.5(11) .
C129 C128 C117 119.0(11) .
C127 C128 C117 119.5(11) .
C120 C129 C128 123.2(12) .
C120 C129 C124 118.7(11) .
C128 C129 C124 118.1(11) .
N3 C130 C131 103.3(9) .
C132 C131 C144 118.7(16) .
C132 C131 C130 121.4(16) .
C144 C131 C130 119.9(16) .
C131 C132 C133 127(2) .
C132 C133 C134 122.5(19) .
C133 C134 C145 112.6(15) .
C133 C134 C135 119.3(16) .
C145 C134 C135 128.1(16) .
C136 C135 C134 117.8(16) .
C135 C136 C137 113.5(17) .
C146 C137 C138 120.8(19) .
C146 C137 C136 124.2(18) .
C138 C137 C136 115.1(19) .
C139 C138 C137 115(2) .
C140 C139 C138 127(2) .
C139 C140 C141 121(2) .
C140 C141 C142 117.7(19) .
C140 C141 C146 111.5(18) .
C142 C141 C146 130.7(19) .
C143 C142 C141 114.6(19) .
C142 C143 C144 115.7(18) .
C131 C144 C145 113.7(16) .
C131 C144 C143 120.8(16) .
C145 C144 C143 125.5(16) .
C146 C145 C134 111.3(16) .
C146 C145 C144 123.0(17) .
C134 C145 C144 125.7(16) .
C145 C146 C137 125.2(18) .
C145 C146 C141 110.4(17) .
C137 C146 C141 124.4(17) .
N2 C147 C148 96.3(8) .
C149 C148 C161 119.5(16) .
C149 C148 C147 121.4(16) .
C161 C148 C147 119.1(15) .
C150 C149 C148 128(2) .
C149 C150 C151 119(2) .
C150 C151 C162 115.8(18) .
C150 C151 C152 119.3(19) .
C162 C151 C152 124.9(19) .
C153 C152 C151 119(2) .
C152 C153 C154 117(2) .
C163 C154 C155 122(2) .
C163 C154 C153 121.0(19) .
C155 C154 C153 117(2) .
C156 C155 C154 116(2) .
C155 C156 C157 125(3) .
C156 C157 C158 122(2) .
C157 C158 C163 113.3(19) .
C157 C158 C159 120(2) .
C163 C158 C159 126(2) .
C160 C159 C158 118(2) .
C161 C160 C159 114.7(19) .
C160 C161 C148 121.5(17) .
C160 C161 C162 125.0(17) .
C148 C161 C162 113.5(16) .
C163 C162 C161 123.3(19) .
C163 C162 C151 112.8(18) .
C161 C162 C151 123.9(18) .
C162 C163 C154 126(2) .
C162 C163 C158 112.7(18) .
C154 C163 C158 121.3(19) .
N1 C164 C165 117.4(9) .
C166 C165 C178 120.2(15) .
C166 C165 C164 117.6(14) .
C178 C165 C164 122.2(12) .
C167 C166 C165 126(2) .
C166 C167 C168 120.1(19) .
C167 C168 C179 115.9(15) .
C167 C168 C169 121.6(17) .
C179 C168 C169 122.4(17) .
C170 C169 C168 120.8(19) .
C169 C170 C171 117.5(19) .
C180 C171 C172 126(2) .
C180 C171 C170 118.7(18) .
C172 C171 C170 115.6(19) .
C173 C172 C171 115(2) .
C172 C173 C174 124(3) .
C173 C174 C175 123(2) .
C174 C175 C180 114.5(19) .
C174 C175 C176 117(2) .
C180 C175 C176 128(2) .
C177 C176 C175 113(2) .
C176 C177 C178 121(2) .
C165 C178 C179 113.1(16) .
C165 C178 C177 126.4(16) .
C179 C178 C177 120.5(17) .
C180 C179 C168 113.8(16) .
C180 C179 C178 122.0(18) .
C168 C179 C178 124.2(16) .
C179 C180 C171 126.8(19) .
C179 C180 C175 114.9(18) .
C171 C180 C175 118.2(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O34 1.996(6) .
Co1 O27 1.996(6) .
Co1 O13 2.014(6) .
Co1 O2 2.077(6) .
Co1 O4 2.120(5) .
Co1 O1 2.174(5) .
Co1 Co2 2.950(3) .
Co1 Co4 2.971(3) .
Co2 O29 1.981(6) .
Co2 O28 2.028(6) .
Co2 O4 2.047(5) .
Co2 O7 2.058(5) .
Co2 O5 2.095(5) .
Co2 O1 2.258(6) .
Co2 Co3 2.979(3) .
Co3 O30 2.005(6) .
Co3 O31 2.013(6) .
Co3 O7 2.033(5) .
Co3 O10 2.043(6) .
Co3 O8 2.095(5) .
Co3 O1 2.145(5) .
Co3 Co4 2.950(3) .
Co4 O32 1.986(6) .
Co4 O33 1.987(5) .
Co4 O13 2.038(5) .
Co4 O10 2.052(5) .
Co4 O11 2.075(5) .
Co4 O1 2.247(6) .
Co5 O35 2.002(5) .
Co5 O42 2.027(6) .
Co5 O14 2.056(5) .
Co5 O24 2.066(6) .
Co5 O23 2.122(5) .
Co5 O26 2.225(6) .
Co5 Co8 2.949(3) .
Co5 Co6 2.991(3) .
Co6 O37 1.990(6) .
Co6 O36 2.009(5) .
Co6 O14 2.063(5) .
Co6 O17 2.077(5) .
Co6 O15 2.097(5) .
Co6 O26 2.196(5) .
Co6 Co7 2.977(3) .
Co7 O39 1.971(6) .
Co7 O38 1.986(6) .
Co7 O20 2.037(5) .
Co7 O17 2.066(5) .
Co7 O18 2.074(5) .
Co7 O26 2.289(6) .
Co7 Co8 2.952(2) .
Co8 O41 1.998(5) .
Co8 O40 2.003(5) .
Co8 O20 2.017(5) .
Co8 O23 2.064(5) .
Co8 O21 2.089(5) .
Co8 O26 2.152(6) .
S1 O2 1.424(6) .
S1 O3 1.434(6) .
S1 C6 1.753(10) .
S1 C12 1.756(9) .
S2 O6 1.391(6) .
S2 O5 1.430(6) .
S2 C22 1.740(8) .
S2 C16 1.764(8) .
S3 O9 1.400(5) .
S3 O8 1.429(6) .
S3 C32 1.733(9) .
S3 C26 1.741(8) .
S4 O12 1.418(6) .
S4 O11 1.446(6) .
S4 C36 1.742(8) .
S4 C2 1.763(9) .
S5 O25 1.420(6) .
S5 O24 1.435(5) .
S5 C52 1.741(9) .
S5 C46 1.751(9) .
S6 O16 1.410(5) .
S6 O15 1.443(6) .
S6 C62 1.724(9) .
S6 C56 1.740(8) .
S7 O19 1.411(6) .
S7 O18 1.427(5) .
S7 C72 1.739(8) .
S7 C66 1.774(8) .
S8 O22 1.394(6) .
S8 O21 1.443(6) .
S8 C76 1.728(9) .
S8 C42 1.751(8) .
O4 C11 1.274(9) .
O7 C21 1.275(8) .
O10 C31 1.341(8) .
O13 C1 1.333(9) .
O14 C51 1.301(8) .
O17 C61 1.313(8) .
O20 C71 1.301(8) .
O23 C41 1.262(8) .
O27 C96 1.203(11) .
O28 C96 1.270(10) .
O29 C105 1.235(9) .
O30 C105 1.253(10) .
O31 C88 1.232(9) .
O32 C88 1.242(10) .
O33 C104 1.273(10) .
O34 C104 1.198(11) .
O35 C89 1.263(10) .
O36 C89 1.229(10) .
O37 C97 1.263(11) .
O38 C97 1.239(10) .
O39 C112 1.273(10) .
O40 C112 1.213(10) .
O41 C81 1.221(10) .
O42 C81 1.275(10) .
N1 C92 1.342(14) .
N1 C164 1.439(5) .
N2 C108 1.355(13) .
N2 C147 1.458(5) .
N3 C102 1.447(14) .
N3 C130 1.454(5) .
N4 C84 1.361(13) .
N4 C113 1.448(5) .
C1 C6 1.357(11) .
C1 C2 1.379(12) .
C2 C3 1.408(12) .
C3 C4 1.377(14) .
C4 C5 1.333(15) .
C4 C7 1.503(13) .
C5 C6 1.396(13) .
C7 C9 1.524(9) .
C7 C8 1.527(9) .
C7 C10 1.533(9) .
C11 C12 1.394(11) .
C11 C16 1.409(12) .
C12 C13 1.372(12) .
C13 C14 1.397(13) .
C14 C15 1.355(12) .
C14 C17 1.526(12) .
C15 C16 1.350(11) .
C17 C18 1.472(15) .
C17 C19 1.532(15) .
C17 C20 1.574(16) .
C21 C26 1.426(11) .
C21 C22 1.434(10) .
C22 C23 1.345(11) .
C23 C24 1.402(11) .
C24 C25 1.350(11) .
C24 C27 1.531(11) .
C25 C26 1.344(11) .
C27 C29 1.488(13) .
C27 C28 1.502(15) .
C27 C30 1.577(15) .
C31 C36 1.368(11) .
C31 C32 1.422(10) .
C32 C33 1.398(11) .
C33 C34 1.283(12) .
C34 C35 1.374(11) .
C34 C37 1.518(8) .
C35 C36 1.379(11) .
C37 C40 1.497(9) .
C37 C38 1.506(9) .
C37 C39 1.517(10) .
C41 C46 1.372(11) .
C41 C42 1.433(10) .
C42 C43 1.373(11) .
C43 C44 1.358(12) .
C44 C45 1.358(12) .
C44 C47 1.496(11) .
C45 C46 1.374(11) .
C47 C48 1.515(14) .
C47 C49 1.516(15) .
C47 C50 1.527(14) .
C51 C56 1.389(10) .
C51 C52 1.408(11) .
C52 C53 1.369(10) .
C53 C54 1.381(11) .
C54 C55 1.316(12) .
C54 C57 1.521(11) .
C55 C56 1.399(10) .
C57 C60 1.441(15) .
C57 C58 1.499(15) .
C57 C59 1.555(15) .
C61 C66 1.352(10) .
C61 C62 1.416(10) .
C62 C63 1.354(11) .
C63 C64 1.410(13) .
C64 C65 1.312(12) .
C64 C67 1.533(12) .
C65 C66 1.390(11) .
C67 C70 1.495(15) .
C67 C69 1.510(16) .
C67 C68 1.517(16) .
C71 C72 1.383(11) .
C71 C76 1.425(11) .
C72 C73 1.418(11) .
C73 C74 1.367(12) .
C74 C75 1.369(12) .
C74 C77 1.494(12) .
C75 C76 1.372(11) .
C77 C80 1.464(15) .
C77 C78 1.468(19) .
C77 C79 1.502(17) .
C81 C82 1.466(11) .
C82 C87 1.368(11) .
C82 C83 1.383(12) .
C83 C84 1.370(13) .
C84 C85 1.366(14) .
C85 C86 1.354(12) .
C86 C87 1.365(11) .
C86 C88 1.469(12) 2_666
C88 C86 1.469(12) 2_666
C89 C90 1.450(12) .
C90 C91 1.401(14) .
C90 C95 1.408(11) .
C91 C92 1.392(14) .
C92 C93 1.360(14) .
C93 C94 1.366(14) .
C94 C95 1.318(12) .
C94 C96 1.496(13) .
C97 C98 1.491(12) .
C98 C99 1.336(11) .
C98 C103 1.353(13) .
C99 C100 1.353(12) .
C100 C101 1.380(14) .
C100 C104 1.506(12) .
C101 C102 1.369(14) .
C102 C103 1.339(14) .
C105 C106 1.483(12) .
C106 C111 1.340(12) .
C106 C107 1.404(14) .
C107 C108 1.364(15) .
C108 C109 1.352(14) .
C109 C110 1.420(13) .
C110 C111 1.368(12) .
C110 C112 1.485(11) 2_666
C112 C110 1.485(11) 2_666
C113 C114 1.543(13) .
C114 C115 1.317(14) .
C114 C127 1.409(13) .
C115 C116 1.316(15) .
C116 C117 1.349(15) .
C117 C128 1.419(15) .
C117 C118 1.455(16) .
C118 C119 1.334(16) .
C119 C120 1.448(16) .
C120 C129 1.367(15) .
C120 C121 1.380(16) .
C121 C122 1.336(18) .
C122 C123 1.367(18) .
C123 C124 1.384(14) .
C124 C129 1.420(14) .
C124 C125 1.425(14) .
C125 C126 1.380(14) .
C126 C127 1.421(15) .
C127 C128 1.402(15) .
C128 C129 1.371(14) .
C130 C131 1.581(16) .
C131 C132 1.297(17) .
C131 C144 1.391(17) .
C132 C133 1.306(17) .
C133 C134 1.336(18) .
C134 C145 1.409(17) .
C134 C135 1.456(16) .
C135 C136 1.363(18) .
C136 C137 1.493(19) .
C137 C146 1.348(18) .
C137 C138 1.36(2) .
C138 C139 1.34(2) .
C139 C140 1.33(2) .
C140 C141 1.393(19) .
C141 C142 1.430(19) .
C141 C146 1.445(19) .
C142 C143 1.411(19) .
C143 C144 1.416(18) .
C144 C145 1.415(17) .
C145 C146 1.341(17) .
C147 C148 1.552(16) .
C148 C149 1.309(16) .
C148 C161 1.413(17) .
C149 C150 1.303(18) .
C150 C151 1.363(19) .
C151 C162 1.424(19) .
C151 C152 1.457(19) .
C152 C153 1.36(2) .
C153 C154 1.47(2) .
C154 C163 1.371(19) .
C154 C155 1.39(2) .
C155 C156 1.33(2) .
C156 C157 1.35(2) .
C157 C158 1.42(2) .
C158 C163 1.438(19) .
C158 C159 1.45(2) .
C159 C160 1.420(19) .
C160 C161 1.413(18) .
C161 C162 1.418(18) .
C162 C163 1.353(18) .
C164 C165 1.533(15) .
C165 C166 1.313(16) .
C165 C178 1.414(17) .
C166 C167 1.304(17) .
C167 C168 1.362(19) .
C168 C179 1.411(19) .
C168 C169 1.436(17) .
C169 C170 1.324(18) .
C170 C171 1.47(2) .
C171 C180 1.352(19) .
C171 C172 1.38(2) .
C172 C173 1.31(2) .
C173 C174 1.33(2) .
C174 C175 1.41(2) .
C175 C180 1.41(2) .
C175 C176 1.44(2) .
C176 C177 1.388(19) .
C177 C178 1.430(19) .
C178 C179 1.418(18) .
C179 C180 1.348(18) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.061 0.612 0.027 4863 1719 ' '
2 0.272 0.235 0.105 131 67 ' '
3 0.728 0.765 0.895 132 62 ' '
