#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200299.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_7200299
loop_
_publ_author_name
'Bi, Y. F.'
'Liao, W. P.'
'Wang, X. F.'
'Li, Y. L.'
'Su, Z. M.'
'Liu, Y. B.'
'Zhang, H. J.'
'Li, D. Q.'
_publ_section_title
;
 Five supramolecular compounds of water-soluble
 sulfonylcalix[4]arenetetrasulfonate showing two calixarene
 conformations
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              597
_journal_paper_doi               10.1039/b812582a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'H6Mn[C24H9O24S8][C12H8N2]5 [H2O]16.70'
_chemical_formula_sum            'C84 H88.39 Mn N10 O40.7 S8'
_chemical_formula_weight         2200.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.9110(10)
_cell_angle_beta                 101.8870(10)
_cell_angle_gamma                97.0720(10)
_cell_formula_units_Z            4
_cell_length_a                   15.7743(7)
_cell_length_b                   23.2212(10)
_cell_length_c                   27.8391(12)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      23.69
_cell_measurement_theta_min      2.21
_cell_volume                     9572.3(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.508
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2498
_refine_ls_number_reflns         33288
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1829P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                21288
_reflns_number_total             33288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812582a.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C84 H88.39 Mn N10 O40.70 S8'
_cod_database_code               7200299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58643(6) 0.14667(4) 0.76922(4) 0.0306(2) Uani 1 1 d . . .
Mn2 Mn 0.09356(6) 0.48245(5) 0.66727(4) 0.0338(3) Uani 1 1 d . . .
S1 S 0.64638(9) 0.24021(7) 0.99474(6) 0.0237(3) Uani 1 1 d . . .
S2 S 0.88390(9) 0.42316(6) 0.97326(6) 0.0230(3) Uani 1 1 d . . .
S3 S 1.11805(9) 0.26869(7) 0.94585(6) 0.0262(3) Uani 1 1 d . . .
S4 S 0.86396(9) 0.08075(7) 0.94711(6) 0.0269(3) Uani 1 1 d . . .
S5 S 0.56820(10) 0.33934(8) 0.83662(6) 0.0318(4) Uani 1 1 d . . .
S6 S 1.10148(10) 0.44384(7) 0.84717(6) 0.0313(4) Uani 1 1 d . . .
S7 S 0.92667(11) 0.11189(8) 0.76950(6) 0.0364(4) Uani 1 1 d . . .
S8 S 0.84546(12) 0.16218(9) 1.14158(6) 0.0421(5) Uani 1 1 d . . .
S9 S 0.65062(10) 0.89138(6) 0.51240(6) 0.0252(3) Uani 1 1 d . . .
S10 S 0.39309(9) 0.71892(6) 0.53243(6) 0.0246(3) Uani 1 1 d . . .
S11 S 0.62448(10) 0.56147(7) 0.52308(6) 0.0260(3) Uani 1 1 d . . .
S12 S 0.87820(9) 0.73012(7) 0.49675(6) 0.0306(4) Uani 1 1 d . . .
S13 S 0.54931(16) 0.91555(9) 0.68772(8) 0.0560(6) Uani 1 1 d . . .
S14 S 0.38647(9) 0.55076(7) 0.63884(6) 0.0269(3) Uani 1 1 d . . .
S15 S 0.92159(12) 0.66018(8) 0.67198(6) 0.0367(4) Uani 1 1 d . . .
S16 S 0.71994(10) 0.79820(7) 0.33213(6) 0.0295(4) Uani 1 1 d . . .
N1 N 0.7166(3) 0.2109(2) 0.79311(18) 0.0249(11) Uani 1 1 d . . .
N2 N 0.6040(3) 0.1826(2) 0.70075(19) 0.0297(12) Uani 1 1 d . . .
N3 N 0.0848(3) 0.5498(2) 0.61902(19) 0.0306(12) Uani 1 1 d . . .
N4 N -0.0340(3) 0.4503(2) 0.6081(2) 0.0312(12) Uani 1 1 d . . .
N5 N 0.7451(4) 0.3996(2) 0.7582(2) 0.0363(13) Uani 1 1 d . . .
N6 N 0.5736(3) 0.3500(2) 0.7096(2) 0.0313(12) Uani 1 1 d . . .
H6A H 0.5991 0.3441 0.7389 0.038 Uiso 1 1 calc R . .
N7 N 0.8374(4) 0.1868(3) 0.5145(3) 0.0586(19) Uani 1 1 d . . .
H7A H 0.8710 0.2015 0.5454 0.070 Uiso 1 1 calc R . .
N8 N 0.8050(4) 0.1470(3) 0.5952(3) 0.0512(17) Uani 1 1 d . . .
N9 N 0.8656(3) 0.0121(2) 0.5554(2) 0.0351(13) Uani 1 1 d . . .
H9A H 0.8140 -0.0111 0.5413 0.042 Uiso 1 1 calc R . .
N10 N 0.7910(4) -0.0117(3) 0.4547(2) 0.0499(16) Uani 1 1 d . . .
N11 N 0.2139(3) 0.2107(2) 0.2789(2) 0.0346(13) Uani 1 1 d . . .
H11H H 0.1624 0.1926 0.2588 0.041 Uiso 1 1 calc R . .
N12 N 0.1630(4) 0.2191(3) 0.1814(2) 0.0495(17) Uani 1 1 d . . .
N13 N 0.4161(5) 0.1601(3) 0.1629(3) 0.070(2) Uani 1 1 d . . .
N14 N 0.2521(5) 0.1135(3) 0.1029(3) 0.062(2) Uani 1 1 d . . .
H14H H 0.2683 0.1078 0.1334 0.075 Uiso 1 1 calc R . .
N15 N 0.2591(4) 0.4047(3) 0.2541(2) 0.0497(17) Uani 1 1 d . . .
N16 N 0.0919(4) 0.3478(2) 0.2060(2) 0.0376(14) Uani 1 1 d . . .
H16G H 0.1188 0.3433 0.2356 0.045 Uiso 1 1 calc R . .
N17 N 0.5626(4) 0.5623(2) 0.0809(2) 0.0369(13) Uani 1 1 d . . .
H17A H 0.5784 0.5378 0.0998 0.044 Uiso 1 1 calc R . .
N18 N 0.4520(3) 0.4620(2) 0.0803(2) 0.0356(13) Uani 1 1 d . . .
N19 N 0.6854(3) 0.9926(2) 0.9899(2) 0.0334(13) Uani 1 1 d . . .
N20 N 0.6161(3) 0.9991(2) 0.8939(2) 0.0293(12) Uani 1 1 d . . .
H20B H 0.6709 1.0147 0.9105 0.035 Uiso 1 1 calc R . .
C1 C 0.6855(4) 0.2856(2) 0.9575(2) 0.0219(12) Uani 1 1 d . . .
C2 C 0.6258(4) 0.2911(3) 0.9160(2) 0.0218(12) Uani 1 1 d . . .
H2A H 0.5695 0.2660 0.9049 0.026 Uiso 1 1 calc R . .
C3 C 0.6475(4) 0.3330(3) 0.8904(2) 0.0251(13) Uani 1 1 d . . .
C4 C 0.7281(4) 0.3705(3) 0.9071(2) 0.0242(13) Uani 1 1 d . . .
H4A H 0.7417 0.4001 0.8898 0.029 Uiso 1 1 calc R . .
C5 C 0.7891(3) 0.3656(2) 0.9481(2) 0.0193(12) Uani 1 1 d . . .
C6 C 0.7703(4) 0.3212(3) 0.9739(2) 0.0221(12) Uani 1 1 d . . .
C7 C 0.9680(3) 0.3979(2) 0.9468(2) 0.0211(12) Uani 1 1 d . . .
C8 C 0.9993(4) 0.4285(3) 0.9145(2) 0.0230(13) Uani 1 1 d . . .
H8A H 0.9753 0.4623 0.9077 0.028 Uiso 1 1 calc R . .
C9 C 1.0663(3) 0.4095(3) 0.8920(2) 0.0227(13) Uani 1 1 d . . .
C10 C 1.1007(4) 0.3602(3) 0.9020(2) 0.0232(13) Uani 1 1 d . . .
H10A H 1.1450 0.3465 0.8862 0.028 Uiso 1 1 calc R . .
C11 C 1.0708(3) 0.3310(2) 0.9346(2) 0.0218(13) Uani 1 1 d . . .
C12 C 1.0010(4) 0.3464(2) 0.9580(2) 0.0221(13) Uani 1 1 d . . .
C13 C 1.0335(4) 0.2058(3) 0.9158(2) 0.0256(13) Uani 1 1 d . . .
C14 C 1.0174(4) 0.1854(3) 0.8632(2) 0.0264(13) Uani 1 1 d . . .
H14A H 1.0517 0.2050 0.8453 0.032 Uiso 1 1 calc R . .
C15 C 0.9520(4) 0.1368(3) 0.8369(2) 0.0291(14) Uani 1 1 d . . .
C16 C 0.9020(4) 0.1076(3) 0.8635(2) 0.0283(14) Uani 1 1 d . . .
H16A H 0.8563 0.0746 0.8454 0.034 Uiso 1 1 calc R . .
C17 C 0.9185(4) 0.1263(3) 0.9157(2) 0.0243(13) Uani 1 1 d . . .
C18 C 0.9834(4) 0.1772(3) 0.9434(2) 0.0244(13) Uani 1 1 d . . .
C19 C 0.8191(4) 0.1262(3) 0.9901(2) 0.0228(13) Uani 1 1 d . . .
C20 C 0.8475(4) 0.1273(3) 1.0406(2) 0.0290(14) Uani 1 1 d . . .
H20A H 0.8901 0.1039 1.0506 0.035 Uiso 1 1 calc R . .
C21 C 0.8137(4) 0.1630(3) 1.0774(2) 0.0296(15) Uani 1 1 d . . .
C22 C 0.7523(4) 0.1979(3) 1.0617(2) 0.0242(13) Uani 1 1 d . . .
H22A H 0.7300 0.2232 1.0861 0.029 Uiso 1 1 calc R . .
C23 C 0.7244(4) 0.1957(3) 1.0111(2) 0.0220(12) Uani 1 1 d . . .
C24 C 0.7543(4) 0.1594(3) 0.9717(2) 0.0244(13) Uani 1 1 d . . .
C25 C 0.5916(3) 0.8570(3) 0.5487(2) 0.0237(13) Uani 1 1 d . . .
C26 C 0.5974(4) 0.8909(3) 0.5978(2) 0.0256(13) Uani 1 1 d . . .
H26A H 0.6384 0.9274 0.6118 0.031 Uiso 1 1 calc R . .
C27 C 0.5421(4) 0.8707(3) 0.6259(2) 0.0287(14) Uani 1 1 d . . .
C28 C 0.4822(4) 0.8179(3) 0.6059(2) 0.0256(13) Uani 1 1 d . . .
H28A H 0.4440 0.8051 0.6252 0.031 Uiso 1 1 calc R . .
C29 C 0.4780(4) 0.7833(3) 0.5572(2) 0.0247(13) Uani 1 1 d . . .
C30 C 0.5348(4) 0.8010(3) 0.5282(2) 0.0230(13) Uani 1 1 d . . .
C31 C 0.4392(3) 0.6604(2) 0.5508(2) 0.0188(12) Uani 1 1 d . . .
C32 C 0.4031(4) 0.6332(3) 0.5834(2) 0.0235(13) Uani 1 1 d . . .
H32A H 0.3550 0.6471 0.5952 0.028 Uiso 1 1 calc R . .
C33 C 0.4368(4) 0.5854(3) 0.5990(2) 0.0243(13) Uani 1 1 d . . .
C34 C 0.5076(3) 0.5658(3) 0.5825(2) 0.0234(13) Uani 1 1 d . . .
H34A H 0.5323 0.5344 0.5938 0.028 Uiso 1 1 calc R . .
C35 C 0.5424(3) 0.5930(2) 0.5490(2) 0.0213(12) Uani 1 1 d . . .
C36 C 0.5120(3) 0.6418(2) 0.5319(2) 0.0206(12) Uani 1 1 d . . .
C37 C 0.7226(4) 0.6148(3) 0.5449(2) 0.0274(14) Uani 1 1 d . . .
C38 C 0.7743(4) 0.6191(3) 0.5938(2) 0.0278(14) Uani 1 1 d . . .
H38A H 0.7541 0.5953 0.6143 0.033 Uiso 1 1 calc R . .
C39 C 0.8546(4) 0.6581(3) 0.6121(2) 0.0297(14) Uani 1 1 d . . .
C40 C 0.8818(4) 0.6949(3) 0.5828(2) 0.0265(13) Uani 1 1 d . . .
H40A H 0.9344 0.7238 0.5963 0.032 Uiso 1 1 calc R . .
C41 C 0.8321(4) 0.6894(3) 0.5339(2) 0.0271(14) Uani 1 1 d . . .
C42 C 0.7524(4) 0.6477(3) 0.5133(3) 0.0328(15) Uani 1 1 d . . .
C43 C 0.7994(4) 0.7695(3) 0.4705(2) 0.0271(14) Uani 1 1 d . . .
C44 C 0.7853(4) 0.7648(3) 0.4187(2) 0.0267(14) Uani 1 1 d . . .
H44A H 0.8127 0.7380 0.3985 0.032 Uiso 1 1 calc R . .
C45 C 0.7317(4) 0.7989(3) 0.3968(2) 0.0249(13) Uani 1 1 d . . .
C46 C 0.6893(3) 0.8360(3) 0.4265(2) 0.0242(13) Uani 1 1 d . . .
H46A H 0.6515 0.8593 0.4115 0.029 Uiso 1 1 calc R . .
C47 C 0.7012(4) 0.8395(3) 0.4782(2) 0.0239(13) Uani 1 1 d . . .
C48 C 0.7585(4) 0.8068(3) 0.5036(2) 0.0255(13) Uani 1 1 d . . .
C49 C 0.7709(4) 0.2246(3) 0.8384(2) 0.0306(15) Uani 1 1 d . . .
H49A H 0.7530 0.2093 0.8643 0.037 Uiso 1 1 calc R . .
C50 C 0.8537(4) 0.2606(3) 0.8499(3) 0.0374(17) Uani 1 1 d . . .
H50A H 0.8910 0.2698 0.8831 0.045 Uiso 1 1 calc R . .
C51 C 0.8806(4) 0.2826(3) 0.8127(3) 0.0426(19) Uani 1 1 d . . .
H51A H 0.9369 0.3070 0.8198 0.051 Uiso 1 1 calc R . .
C52 C 0.8467(5) 0.2903(3) 0.7225(3) 0.0454(19) Uani 1 1 d . . .
H52A H 0.9036 0.3128 0.7270 0.054 Uiso 1 1 calc R . .
C53 C 0.7880(5) 0.2788(3) 0.6772(3) 0.0405(17) Uani 1 1 d . . .
H53A H 0.8036 0.2941 0.6507 0.049 Uiso 1 1 calc R . .
C54 C 0.6381(5) 0.2304(3) 0.6227(2) 0.0389(17) Uani 1 1 d . . .
H54A H 0.6492 0.2461 0.5954 0.047 Uiso 1 1 calc R . .
C55 C 0.5608(5) 0.1953(3) 0.6176(3) 0.0444(18) Uani 1 1 d . . .
H55A H 0.5160 0.1875 0.5872 0.053 Uiso 1 1 calc R . .
C56 C 0.5468(4) 0.1706(3) 0.6566(2) 0.0386(17) Uani 1 1 d . . .
H56A H 0.4933 0.1436 0.6513 0.046 Uiso 1 1 calc R . .
C57 C 0.6809(4) 0.2191(3) 0.7073(2) 0.0260(13) Uani 1 1 d . . .
C58 C 0.7028(4) 0.2440(3) 0.6690(3) 0.0362(16) Uani 1 1 d . . .
C59 C 0.8246(4) 0.2689(3) 0.7645(3) 0.0312(15) Uani 1 1 d . . .
C60 C 0.7430(4) 0.2336(3) 0.7565(2) 0.0252(13) Uani 1 1 d . . .
C61 C 0.1441(4) 0.5976(3) 0.6231(3) 0.0372(16) Uani 1 1 d . . .
H61A H 0.1968 0.6060 0.6491 0.045 Uiso 1 1 calc R . .
C62 C 0.1333(5) 0.6355(3) 0.5916(3) 0.0446(18) Uani 1 1 d . . .
H62A H 0.1771 0.6697 0.5966 0.054 Uiso 1 1 calc R . .
C63 C 0.0585(5) 0.6235(3) 0.5530(3) 0.0451(19) Uani 1 1 d . . .
H63A H 0.0509 0.6489 0.5306 0.054 Uiso 1 1 calc R . .
C64 C -0.0853(5) 0.5569(4) 0.5080(3) 0.0440(19) Uani 1 1 d . . .
H64A H -0.0959 0.5804 0.4843 0.053 Uiso 1 1 calc R . .
C65 C -0.1448(5) 0.5095(4) 0.5037(3) 0.0415(18) Uani 1 1 d . . .
H65A H -0.1979 0.5011 0.4780 0.050 Uiso 1 1 calc R . .
C66 C -0.1893(4) 0.4184(4) 0.5320(3) 0.0438(19) Uani 1 1 d . . .
H66A H -0.2428 0.4073 0.5064 0.053 Uiso 1 1 calc R . .
C67 C -0.1696(5) 0.3839(4) 0.5636(3) 0.049(2) Uani 1 1 d . . .
H67A H -0.2091 0.3480 0.5601 0.058 Uiso 1 1 calc R . .
C68 C -0.0916(4) 0.3997(3) 0.6019(3) 0.0397(17) Uani 1 1 d . . .
H68A H -0.0790 0.3744 0.6240 0.048 Uiso 1 1 calc R . .
C69 C -0.0536(4) 0.4848(3) 0.5756(2) 0.0273(14) Uani 1 1 d . . .
C70 C -0.1314(4) 0.4709(3) 0.5364(2) 0.0375(17) Uani 1 1 d . . .
C71 C -0.0059(4) 0.5741(3) 0.5469(2) 0.0329(15) Uani 1 1 d . . .
C72 C 0.0101(4) 0.5381(3) 0.5809(2) 0.0264(13) Uani 1 1 d . . .
C73 C 0.8287(5) 0.4246(3) 0.7805(3) 0.0439(19) Uani 1 1 d . . .
H73A H 0.8549 0.4170 0.8119 0.053 Uiso 1 1 calc R . .
C74 C 0.8798(5) 0.4614(3) 0.7599(4) 0.054(2) Uani 1 1 d . . .
H74A H 0.9389 0.4788 0.7774 0.065 Uiso 1 1 calc R . .
C75 C 0.8438(5) 0.4722(3) 0.7140(3) 0.050(2) Uani 1 1 d . . .
H75A H 0.8778 0.4975 0.6997 0.060 Uiso 1 1 calc R . .
C76 C 0.7161(5) 0.4545(3) 0.6409(3) 0.0418(17) Uani 1 1 d . . .
H76A H 0.7483 0.4792 0.6254 0.050 Uiso 1 1 calc R . .
C77 C 0.6342(5) 0.4290(3) 0.6177(3) 0.0416(17) Uani 1 1 d . . .
H77A H 0.6089 0.4351 0.5856 0.050 Uiso 1 1 calc R . .
C78 C 0.4934(5) 0.3650(3) 0.6181(3) 0.0403(17) Uani 1 1 d . . .
H78A H 0.4647 0.3700 0.5862 0.048 Uiso 1 1 calc R . .
C79 C 0.4487(5) 0.3319(3) 0.6423(3) 0.0432(18) Uani 1 1 d . . .
H79A H 0.3892 0.3132 0.6270 0.052 Uiso 1 1 calc R . .
C80 C 0.4894(4) 0.3255(3) 0.6892(2) 0.0390(17) Uani 1 1 d . . .
H80A H 0.4575 0.3037 0.7069 0.047 Uiso 1 1 calc R . .
C81 C 0.6221(4) 0.3836(3) 0.6872(2) 0.0283(14) Uani 1 1 d . . .
C82 C 0.5827(4) 0.3922(3) 0.6401(2) 0.0317(15) Uani 1 1 d . . .
C83 C 0.7577(4) 0.4459(3) 0.6887(3) 0.0385(17) Uani 1 1 d . . .
C84 C 0.7112(4) 0.4100(3) 0.7127(2) 0.0318(15) Uani 1 1 d . . .
C85 C 0.8602(6) 0.2056(5) 0.4769(5) 0.072(3) Uani 1 1 d . . .
H85A H 0.9116 0.2351 0.4841 0.086 Uiso 1 1 calc R . .
C86 C 0.8132(8) 0.1846(5) 0.4292(5) 0.089(4) Uani 1 1 d . . .
H86A H 0.8317 0.1978 0.4024 0.107 Uiso 1 1 calc R . .
C87 C 0.7371(7) 0.1432(4) 0.4193(4) 0.071(3) Uani 1 1 d . . .
H87A H 0.7021 0.1279 0.3856 0.085 Uiso 1 1 calc R . .
C88 C 0.6302(5) 0.0796(4) 0.4515(3) 0.058(2) Uani 1 1 d . . .
H88A H 0.5919 0.0639 0.4187 0.070 Uiso 1 1 calc R . .
C89 C 0.6118(5) 0.0622(4) 0.4911(4) 0.057(2) Uani 1 1 d . . .
H89A H 0.5591 0.0346 0.4863 0.069 Uiso 1 1 calc R . .
C90 C 0.6530(6) 0.0639(4) 0.5832(4) 0.060(2) Uani 1 1 d . . .
H90A H 0.6017 0.0354 0.5793 0.072 Uiso 1 1 calc R . .
C91 C 0.7085(7) 0.0844(4) 0.6282(4) 0.066(3) Uani 1 1 d . . .
H91A H 0.6978 0.0713 0.6567 0.080 Uiso 1 1 calc R . .
C92 C 0.7849(6) 0.1267(4) 0.6326(3) 0.056(2) Uani 1 1 d . . .
H92A H 0.8243 0.1415 0.6651 0.067 Uiso 1 1 calc R . .
C93 C 0.7447(5) 0.1246(3) 0.5483(3) 0.0447(18) Uani 1 1 d . . .
C94 C 0.6689(5) 0.0837(3) 0.5408(3) 0.0448(18) Uani 1 1 d . . .
C95 C 0.7116(5) 0.1240(4) 0.4592(3) 0.050(2) Uani 1 1 d . . .
C96 C 0.7633(4) 0.1451(3) 0.5074(3) 0.0398(17) Uani 1 1 d . . .
C97 C 0.8974(5) 0.0202(3) 0.6047(3) 0.0448(18) Uani 1 1 d . . .
H97A H 0.8659 0.0002 0.6237 0.054 Uiso 1 1 calc R . .
C98 C 0.9780(5) 0.0585(4) 0.6287(3) 0.057(2) Uani 1 1 d . . .
H98A H 1.0009 0.0662 0.6644 0.069 Uiso 1 1 calc R . .
C99 C 1.0231(5) 0.0845(3) 0.5999(4) 0.058(2) Uani 1 1 d . . .
H99A H 1.0787 0.1096 0.6158 0.069 Uiso 1 1 calc R . .
C100 C 1.0333(5) 0.1019(3) 0.5158(5) 0.062(3) Uani 1 1 d . . .
H10B H 1.0889 0.1274 0.5302 0.074 Uiso 1 1 calc R . .
C101 C 0.9988(7) 0.0922(4) 0.4669(5) 0.073(3) Uani 1 1 d . . .
H10C H 1.0302 0.1107 0.4470 0.088 Uiso 1 1 calc R . .
C102 C 0.8712(8) 0.0413(4) 0.3910(4) 0.076(3) Uani 1 1 d . . .
H10D H 0.8975 0.0598 0.3691 0.092 Uiso 1 1 calc R . .
C103 C 0.7933(9) 0.0035(4) 0.3724(4) 0.081(3) Uani 1 1 d . . .
H10E H 0.7647 -0.0052 0.3373 0.097 Uiso 1 1 calc R . .
C104 C 0.7559(7) -0.0221(4) 0.4047(4) 0.076(3) Uani 1 1 d . . .
H10F H 0.7014 -0.0490 0.3907 0.091 Uiso 1 1 calc R . .
C105 C 0.8687(5) 0.0250(3) 0.4725(3) 0.0389(16) Uani 1 1 d . . .
C106 C 0.9129(6) 0.0534(3) 0.4420(3) 0.056(2) Uani 1 1 d . . .
C107 C 0.9902(4) 0.0756(3) 0.5477(3) 0.0427(18) Uani 1 1 d . . .
C108 C 0.9076(4) 0.0374(3) 0.5248(3) 0.0323(15) Uani 1 1 d . . .
C109 C 0.2312(5) 0.2075(3) 0.3269(3) 0.0441(18) Uani 1 1 d . . .
H10H H 0.1882 0.1857 0.3386 0.053 Uiso 1 1 calc R . .
C110 C 0.3107(5) 0.2353(4) 0.3598(3) 0.050(2) Uani 1 1 d . . .
H11A H 0.3221 0.2340 0.3944 0.060 Uiso 1 1 calc R . .
C111 C 0.3733(5) 0.2653(3) 0.3419(3) 0.0455(19) Uani 1 1 d . . .
H11B H 0.4291 0.2839 0.3639 0.055 Uiso 1 1 calc R . .
C112 C 0.4161(5) 0.2994(3) 0.2706(4) 0.052(2) Uani 1 1 d . . .
H11C H 0.4737 0.3168 0.2907 0.062 Uiso 1 1 calc R . .
C113 C 0.3929(6) 0.3044(3) 0.2227(4) 0.060(2) Uani 1 1 d . . .
H11D H 0.4346 0.3255 0.2097 0.072 Uiso 1 1 calc R . .
C114 C 0.2787(9) 0.2849(4) 0.1410(4) 0.078(3) Uani 1 1 d . . .
H11E H 0.3168 0.3067 0.1264 0.094 Uiso 1 1 calc R . .
C115 C 0.1960(9) 0.2592(5) 0.1146(3) 0.081(4) Uani 1 1 d . . .
H11F H 0.1757 0.2637 0.0813 0.097 Uiso 1 1 calc R . .
C116 C 0.1398(8) 0.2263(5) 0.1350(3) 0.080(4) Uani 1 1 d . . .
H11G H 0.0823 0.2083 0.1149 0.096 Uiso 1 1 calc R . .
C117 C 0.2474(5) 0.2455(3) 0.2085(3) 0.0388(17) Uani 1 1 d . . .
C118 C 0.3077(7) 0.2789(4) 0.1908(3) 0.056(2) Uani 1 1 d . . .
C119 C 0.3549(4) 0.2680(3) 0.2917(3) 0.0353(16) Uani 1 1 d . . .
C120 C 0.2725(4) 0.2408(3) 0.2597(2) 0.0298(14) Uani 1 1 d . . .
C121 C 0.4985(6) 0.1864(5) 0.1902(4) 0.077(3) Uani 1 1 d . . .
H12A H 0.5159 0.1794 0.2229 0.093 Uiso 1 1 calc R . .
C122 C 0.5581(7) 0.2210(5) 0.1761(5) 0.094(4) Uani 1 1 d . . .
H12B H 0.6153 0.2363 0.1976 0.112 Uiso 1 1 calc R . .
C123 C 0.5339(7) 0.2342(5) 0.1289(5) 0.090(4) Uani 1 1 d . . .
H12C H 0.5732 0.2604 0.1184 0.109 Uiso 1 1 calc R . .
C124 C 0.4245(7) 0.2195(4) 0.0518(4) 0.073(3) Uani 1 1 d . . .
H12E H 0.4650 0.2449 0.0413 0.087 Uiso 1 1 calc R . .
C125 C 0.3441(7) 0.1966(4) 0.0200(4) 0.073(3) Uani 1 1 d . . .
H12F H 0.3291 0.2054 -0.0121 0.088 Uiso 1 1 calc R . .
C126 C 0.1979(7) 0.1326(5) 0.0087(4) 0.088(4) Uani 1 1 d . . .
H12G H 0.1770 0.1393 -0.0238 0.105 Uiso 1 1 calc R . .
C127 C 0.1420(6) 0.0961(4) 0.0276(5) 0.090(4) Uani 1 1 d . . .
H12H H 0.0845 0.0771 0.0084 0.109 Uiso 1 1 calc R . .
C128 C 0.1745(6) 0.0894(4) 0.0750(4) 0.075(3) Uani 1 1 d . . .
H12I H 0.1373 0.0652 0.0883 0.090 Uiso 1 1 calc R . .
C129 C 0.3088(5) 0.1477(3) 0.0856(3) 0.050(2) Uani 1 1 d . . .
C130 C 0.2814(5) 0.1585(4) 0.0360(3) 0.054(2) Uani 1 1 d . . .
C131 C 0.4505(6) 0.2078(4) 0.0979(4) 0.057(2) Uani 1 1 d . . .
C132 C 0.3955(6) 0.1726(3) 0.1162(3) 0.051(2) Uani 1 1 d . . .
C133 C 0.3415(6) 0.4324(4) 0.2756(3) 0.056(2) Uani 1 1 d . . .
H13A H 0.3691 0.4267 0.3075 0.068 Uiso 1 1 calc R . .
C134 C 0.3906(6) 0.4703(4) 0.2534(4) 0.069(3) Uani 1 1 d . . .
H13B H 0.4500 0.4879 0.2699 0.083 Uiso 1 1 calc R . .
C135 C 0.3534(5) 0.4811(4) 0.2096(4) 0.061(2) Uani 1 1 d . . .
H13C H 0.3852 0.5069 0.1948 0.073 Uiso 1 1 calc R . .
C136 C 0.2195(5) 0.4628(3) 0.1391(3) 0.050(2) Uani 1 1 d . . .
H13D H 0.2488 0.4894 0.1239 0.060 Uiso 1 1 calc R . .
C137 C 0.1361(5) 0.4353(3) 0.1158(3) 0.0436(18) Uani 1 1 d . . .
H13E H 0.1077 0.4423 0.0846 0.052 Uiso 1 1 calc R . .
C138 C 0.0051(5) 0.3637(3) 0.1165(3) 0.0447(18) Uani 1 1 d . . .
H13F H -0.0262 0.3700 0.0856 0.054 Uiso 1 1 calc R . .
C139 C -0.0344(5) 0.3244(3) 0.1375(3) 0.049(2) Uani 1 1 d . . .
H13G H -0.0920 0.3023 0.1215 0.059 Uiso 1 1 calc R . .
C140 C 0.0126(5) 0.3169(3) 0.1844(3) 0.0490(19) Uani 1 1 d . . .
H14B H -0.0135 0.2895 0.2001 0.059 Uiso 1 1 calc R . .
C141 C 0.1349(4) 0.3865(3) 0.1850(2) 0.0330(15) Uani 1 1 d . . .
C142 C 0.0900(5) 0.3951(3) 0.1383(2) 0.0372(16) Uani 1 1 d . . .
C143 C 0.2656(5) 0.4533(3) 0.1859(3) 0.0428(18) Uani 1 1 d . . .
C144 C 0.2226(5) 0.4158(3) 0.2094(2) 0.0364(16) Uani 1 1 d . . .
C145 C 0.6202(5) 0.6102(4) 0.0841(3) 0.053(2) Uani 1 1 d . . .
H14C H 0.6765 0.6176 0.1070 0.064 Uiso 1 1 calc R . .
C146 C 0.5998(5) 0.6495(4) 0.0548(4) 0.057(2) Uani 1 1 d . . .
H14D H 0.6420 0.6834 0.0568 0.069 Uiso 1 1 calc R . .
C147 C 0.5178(6) 0.6389(4) 0.0228(3) 0.061(2) Uani 1 1 d . . .
H14E H 0.5024 0.6658 0.0026 0.073 Uiso 1 1 calc R . .
C148 C 0.3694(5) 0.5735(4) -0.0130(3) 0.051(2) Uani 1 1 d . . .
H14F H 0.3520 0.5989 -0.0342 0.061 Uiso 1 1 calc R . .
C149 C 0.3122(5) 0.5241(4) -0.0137(3) 0.0465(19) Uani 1 1 d . . .
H14G H 0.2549 0.5155 -0.0357 0.056 Uiso 1 1 calc R . .
C150 C 0.2809(5) 0.4325(4) 0.0186(3) 0.058(2) Uani 1 1 d . . .
H15A H 0.2222 0.4222 -0.0016 0.069 Uiso 1 1 calc R . .
C151 C 0.3117(5) 0.3970(4) 0.0484(3) 0.057(2) Uani 1 1 d . . .
H15B H 0.2754 0.3613 0.0485 0.069 Uiso 1 1 calc R . .
C152 C 0.3966(5) 0.4135(3) 0.0784(3) 0.0474(19) Uani 1 1 d . . .
H15C H 0.4165 0.3882 0.0991 0.057 Uiso 1 1 calc R . .
C153 C 0.4220(4) 0.4970(3) 0.0498(2) 0.0320(15) Uani 1 1 d . . .
C154 C 0.3364(4) 0.4849(3) 0.0178(3) 0.0369(16) Uani 1 1 d . . .
C155 C 0.4551(5) 0.5869(3) 0.0198(3) 0.0406(17) Uani 1 1 d . . .
C156 C 0.4803(4) 0.5488(3) 0.0501(3) 0.0340(15) Uani 1 1 d . . .
C157 C 0.7168(4) 0.9883(3) 1.0364(3) 0.0363(16) Uani 1 1 d . . .
H15D H 0.7758 1.0071 1.0529 0.044 Uiso 1 1 calc R . .
C158 C 0.6685(5) 0.9577(3) 1.0630(3) 0.0437(18) Uani 1 1 d . . .
H15E H 0.6952 0.9552 1.0961 0.052 Uiso 1 1 calc R . .
C159 C 0.5816(5) 0.9312(3) 1.0404(3) 0.0404(17) Uani 1 1 d . . .
H15F H 0.5471 0.9110 1.0580 0.049 Uiso 1 1 calc R . .
C160 C 0.4560(4) 0.9096(3) 0.9640(3) 0.0370(16) Uani 1 1 d . . .
H16E H 0.4197 0.8882 0.9799 0.044 Uiso 1 1 calc R . .
C161 C 0.4228(4) 0.9154(3) 0.9175(3) 0.0415(18) Uani 1 1 d . . .
H16B H 0.3628 0.8990 0.9013 0.050 Uiso 1 1 calc R . .
C162 C 0.4464(5) 0.9530(3) 0.8430(3) 0.0432(18) Uani 1 1 d . . .
H16C H 0.3868 0.9375 0.8251 0.052 Uiso 1 1 calc R . .
C163 C 0.5021(5) 0.9819(3) 0.8204(3) 0.0483(19) Uani 1 1 d . . .
H16D H 0.4813 0.9863 0.7871 0.058 Uiso 1 1 calc R . .
C164 C 0.5895(5) 1.0048(3) 0.8468(3) 0.0416(17) Uani 1 1 d . . .
H16F H 0.6293 1.0240 0.8314 0.050 Uiso 1 1 calc R . .
C165 C 0.5641(4) 0.9710(3) 0.9177(2) 0.0280(14) Uani 1 1 d . . .
C166 C 0.4761(4) 0.9460(3) 0.8917(3) 0.0330(15) Uani 1 1 d . . .
C167 C 0.5455(4) 0.9351(3) 0.9904(2) 0.0286(14) Uani 1 1 d . . .
C168 C 0.5988(4) 0.9661(3) 0.9670(2) 0.0260(13) Uani 1 1 d . . .
O1 O 0.8285(2) 0.31222(18) 1.01282(15) 0.0252(9) Uani 1 1 d . . .
O2 O 0.9703(2) 0.31499(17) 0.98527(15) 0.0242(9) Uani 1 1 d . . .
O3 O 0.9951(3) 0.1947(2) 0.99382(16) 0.0367(11) Uani 1 1 d . . .
O4 O 0.7289(3) 0.15777(19) 0.92491(15) 0.0302(10) Uani 1 1 d . . .
O5 O 0.4841(3) 0.3092(3) 0.8400(2) 0.0692(19) Uani 1 1 d . . .
O6 O 0.5951(3) 0.3076(2) 0.79287(16) 0.0449(12) Uani 1 1 d . . .
O7 O 0.5735(3) 0.4029(2) 0.84004(19) 0.0487(13) Uani 1 1 d . . .
O8 O 1.0760(3) 0.5016(2) 0.85444(18) 0.0407(11) Uani 1 1 d . . .
O9 O 1.0562(3) 0.4043(2) 0.79743(17) 0.0462(13) Uani 1 1 d . . .
O10 O 1.1952(3) 0.4448(3) 0.8574(2) 0.0652(17) Uani 1 1 d . . .
O11 O 0.8351(3) 0.1152(3) 0.75183(19) 0.0547(15) Uani 1 1 d . . .
O12 O 0.9845(4) 0.1512(3) 0.7525(2) 0.0667(18) Uani 1 1 d . . .
O13 O 0.9393(4) 0.0498(2) 0.7592(2) 0.0650(17) Uani 1 1 d . . .
O14 O 0.9387(4) 0.1724(3) 1.1552(2) 0.084(2) Uani 1 1 d . . .
O15 O 0.8109(6) 0.2085(4) 1.1679(2) 0.122(4) Uani 1 1 d . . .
O16 O 0.8079(5) 0.1049(3) 1.1453(2) 0.114(3) Uani 1 1 d . . .
O17 O 0.5657(3) 0.20229(19) 0.96341(17) 0.0337(11) Uani 1 1 d . . .
O18 O 0.6405(3) 0.28083(19) 1.04088(16) 0.0349(10) Uani 1 1 d . . .
O19 O 0.8621(3) 0.47348(18) 0.95424(16) 0.0306(10) Uani 1 1 d . . .
O20 O 0.9097(3) 0.43129(18) 1.02761(14) 0.0280(10) Uani 1 1 d . . .
O21 O 1.1872(3) 0.2636(2) 0.91961(18) 0.0367(11) Uani 1 1 d . . .
O22 O 1.1401(3) 0.27260(19) 0.99915(16) 0.0338(11) Uani 1 1 d . . .
O23 O 0.7946(3) 0.03964(18) 0.90764(17) 0.0340(10) Uani 1 1 d . . .
O24 O 0.9298(3) 0.0547(2) 0.97523(19) 0.0389(11) Uani 1 1 d . . .
O25 O 0.5395(3) 0.76816(18) 0.48388(15) 0.0290(10) Uani 1 1 d . . .
O26 O 0.5496(2) 0.66858(17) 0.50426(15) 0.0245(9) Uani 1 1 d . . .
O27 O 0.7122(3) 0.6398(2) 0.46335(18) 0.0456(13) Uani 1 1 d . . .
O28 O 0.7702(3) 0.8097(2) 0.55041(16) 0.0329(10) Uani 1 1 d . . .
O29 O 0.6205(7) 0.9584(5) 0.7024(4) 0.158(4) Uani 1 1 d U . .
O30 O 0.4830(9) 0.9507(6) 0.6814(4) 0.186(5) Uani 1 1 d U . .
O31 O 0.5255(9) 0.8822(4) 0.7159(3) 0.163(4) Uani 1 1 d U . .
O32 O 0.3880(4) 0.5986(2) 0.68269(18) 0.0510(14) Uani 1 1 d . . .
O33 O 0.2966(3) 0.5242(2) 0.60932(17) 0.0369(11) Uani 1 1 d . . .
O34 O 0.4380(3) 0.5067(2) 0.65105(18) 0.0399(11) Uani 1 1 d . . .
O35 O 0.8847(4) 0.6934(2) 0.70939(19) 0.0622(16) Uani 1 1 d . . .
O36 O 0.9202(3) 0.5985(2) 0.67412(18) 0.0456(13) Uani 1 1 d . . .
O37 O 1.0091(4) 0.6891(3) 0.6723(2) 0.075(2) Uani 1 1 d . . .
O38 O 0.6949(4) 0.7369(2) 0.30279(19) 0.0539(14) Uani 1 1 d . . .
O39 O 0.8053(3) 0.8256(2) 0.32826(18) 0.0490(13) Uani 1 1 d . . .
O40 O 0.6527(3) 0.8339(3) 0.32079(18) 0.0539(15) Uani 1 1 d . . .
O41 O 0.5874(3) 0.91058(18) 0.47708(16) 0.0321(10) Uani 1 1 d . . .
O42 O 0.7178(3) 0.93735(19) 0.54894(17) 0.0380(11) Uani 1 1 d . . .
O43 O 0.3707(3) 0.70666(19) 0.47796(16) 0.0325(10) Uani 1 1 d . . .
O44 O 0.3252(3) 0.7296(2) 0.55913(19) 0.0400(12) Uani 1 1 d . . .
O45 O 0.5998(3) 0.55274(18) 0.46857(16) 0.0319(10) Uani 1 1 d . . .
O46 O 0.6395(3) 0.51021(19) 0.54235(18) 0.0363(11) Uani 1 1 d . . .
O47 O 0.8993(3) 0.6885(2) 0.45564(18) 0.0385(11) Uani 1 1 d . . .
O48 O 0.9508(3) 0.7730(2) 0.53159(19) 0.0405(12) Uani 1 1 d . . .
O49 O 0.4695(3) 0.1881(2) 0.77119(17) 0.0406(11) Uani 1 1 d . . .
O50 O 0.5878(3) 0.1450(2) 0.84609(16) 0.0418(12) Uani 1 1 d . . .
O51 O 0.6709(3) 0.0756(2) 0.76033(19) 0.0456(12) Uani 1 1 d . . .
O52 O 0.4816(3) 0.0704(2) 0.72377(19) 0.0495(13) Uani 1 1 d . . .
O53 O 0.2203(3) 0.5189(2) 0.71797(19) 0.0517(14) Uani 1 1 d . . .
O54 O 0.0688(3) 0.4062(2) 0.69912(17) 0.0421(12) Uani 1 1 d . . .
O55 O 0.1688(3) 0.4365(2) 0.61605(18) 0.0409(11) Uani 1 1 d . . .
O56 O 0.0424(3) 0.5429(2) 0.72251(17) 0.0382(11) Uani 1 1 d . . .
O1W O 0.3398(3) 0.4432(2) 0.7016(2) 0.048(2) Uiso 0.924(16) 1 d P . .
O2W O 0.6469(3) 0.5009(2) 0.1427(2) 0.0556(14) Uiso 1 1 d . . .
O3W O 0.2070(3) 0.6058(2) -0.1065(2) 0.0505(13) Uiso 1 1 d . . .
O4W O 0.0468(3) 0.1457(2) 0.2354(2) 0.0499(13) Uiso 1 1 d . . .
O5W O 0.7989(4) 0.6519(3) 0.3201(2) 0.056(3) Uiso 0.872(17) 1 d P . .
O6W O 0.5729(4) 0.8855(2) 1.1409(2) 0.0593(15) Uiso 1 1 d . . .
O7W O 0.1886(4) 0.6087(3) 0.7929(2) 0.0710(17) Uiso 1 1 d . . .
O8W O 0.3338(4) 0.0500(3) 0.7599(2) 0.065(3) Uiso 0.914(18) 1 d P . .
O9W O 0.1048(4) 0.1151(3) 0.3720(2) 0.0753(18) Uiso 1 1 d . . .
O10W O 0.6015(4) 0.3786(3) 0.1232(3) 0.0807(19) Uiso 1 1 d . . .
O11W O 0.5517(4) 0.5405(3) 0.2079(3) 0.068(3) Uiso 0.920(18) 1 d P . .
O12W O 0.9556(4) 0.7763(3) 0.3088(3) 0.084(2) Uiso 1 1 d . . .
O13W O 0.9676(4) 0.2516(3) 0.5973(3) 0.083(2) Uiso 1 1 d . . .
O14W O 0.5629(5) 0.4112(3) 0.2151(3) 0.080(3) Uiso 0.917(19) 1 d P . .
O15W O 0.8024(5) -0.0384(4) 0.6860(3) 0.084(4) Uiso 0.875(19) 1 d P . .
O16W O 0.8255(5) 0.2938(4) 1.2537(3) 0.064(3) Uiso 0.731(18) 1 d P . .
O17W O 0.7809(6) 0.8697(4) 0.2415(3) 0.117(3) Uiso 1 1 d . . .
O18W O 0.3205(6) 0.7067(4) 0.6997(4) 0.103(4) Uiso 0.85(2) 1 d P . .
O19W O 0.9079(5) -0.0401(4) 0.8108(3) 0.086(4) Uiso 0.823(19) 1 d P . .
O20W O 0.2696(6) 0.0799(4) 0.1904(4) 0.118(5) Uiso 0.95(2) 1 d P . .
O21W O 0.2954(7) 0.2604(5) 0.8240(4) 0.119(5) Uiso 0.86(2) 1 d P . .
O22W O 0.2223(7) 0.9587(5) 0.7850(4) 0.116(6) Uiso 0.75(2) 1 d P . .
O23W O -0.0293(9) 0.1257(6) 0.3118(5) 0.166(7) Uiso 0.89(3) 1 d P . .
024W O 0.3352(9) 0.8223(6) 0.6947(5) 0.131(7) Uiso 0.69(2) 1 d P . .
025W O 0.8894(9) 0.2150(7) 0.3354(6) 0.078(6) Uiso 0.453(19) 1 d P . .
O26W O 0.0860(11) 1.0035(8) 0.7369(7) 0.097(8) Uiso 0.46(2) 1 d P . .
O27W O 0.1990(12) 0.8789(8) 0.6976(7) 0.069(8) Uiso 0.323(19) 1 d P . .
O28W O 0.8835(12) 0.9512(9) 0.2210(8) 0.112(10) Uiso 0.45(2) 1 d P . .
O29W O 0.1404(7) 0.2987(5) 0.7863(4) 0.155(4) Uiso 1 1 d . . .
O30W O 0.3181(8) 0.1832(5) -0.1064(5) 0.113(6) Uiso 0.72(2) 1 d P . .
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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
O50 Mn1 O49 85.30(18) . . ?
O50 Mn1 O52 103.5(2) . . ?
O49 Mn1 O52 79.26(18) . . ?
O50 Mn1 O51 92.70(19) . . ?
O49 Mn1 O51 160.17(18) . . ?
O52 Mn1 O51 82.05(18) . . ?
O50 Mn1 N1 92.35(18) . . ?
O49 Mn1 N1 115.80(18) . . ?
O52 Mn1 N1 159.27(19) . . ?
O51 Mn1 N1 83.97(17) . . ?
O50 Mn1 N2 160.18(19) . . ?
O49 Mn1 N2 89.82(18) . . ?
O52 Mn1 N2 94.40(19) . . ?
O51 Mn1 N2 98.20(19) . . ?
N1 Mn1 N2 72.52(17) . . ?
O53 Mn2 O54 95.1(2) . . ?
O53 Mn2 O56 85.74(18) . . ?
O54 Mn2 O56 93.77(18) . . ?
O53 Mn2 O55 84.62(18) . . ?
O54 Mn2 O55 93.79(18) . . ?
O56 Mn2 O55 168.23(17) . . ?
O53 Mn2 N4 173.3(2) . . ?
O54 Mn2 N4 91.11(19) . . ?
O56 Mn2 N4 96.37(18) . . ?
O55 Mn2 N4 92.49(18) . . ?
O53 Mn2 N3 100.2(2) . . ?
O54 Mn2 N3 164.68(18) . . ?
O56 Mn2 N3 88.57(18) . . ?
O55 Mn2 N3 86.52(18) . . ?
N4 Mn2 N3 73.58(19) . . ?
O18 S1 O17 116.8(3) . . ?
O18 S1 C23 107.9(3) . . ?
O17 S1 C23 109.7(3) . . ?
O18 S1 C1 106.4(3) . . ?
O17 S1 C1 106.7(3) . . ?
C23 S1 C1 109.2(3) . . ?
O19 S2 O20 118.5(3) . . ?
O19 S2 C7 107.4(3) . . ?
O20 S2 C7 108.7(3) . . ?
O19 S2 C5 106.0(3) . . ?
O20 S2 C5 108.4(3) . . ?
C7 S2 C5 107.2(3) . . ?
O22 S3 O21 117.5(3) . . ?
O22 S3 C11 110.1(3) . . ?
O21 S3 C11 107.7(3) . . ?
O22 S3 C13 108.2(3) . . ?
O21 S3 C13 107.6(3) . . ?
C11 S3 C13 104.9(3) . . ?
O24 S4 O23 117.0(3) . . ?
O24 S4 C19 108.3(3) . . ?
O23 S4 C19 110.1(3) . . ?
O24 S4 C17 107.2(3) . . ?
O23 S4 C17 105.3(3) . . ?
C19 S4 C17 108.5(3) . . ?
O6 S5 O7 112.7(3) . . ?
O6 S5 O5 111.2(4) . . ?
O7 S5 O5 114.7(4) . . ?
O6 S5 C3 105.1(3) . . ?
O7 S5 C3 106.5(3) . . ?
O5 S5 C3 105.8(3) . . ?
O8 S6 O10 115.1(3) . . ?
O8 S6 O9 111.9(3) . . ?
O10 S6 O9 111.5(4) . . ?
O8 S6 C9 107.3(3) . . ?
O10 S6 C9 104.5(3) . . ?
O9 S6 C9 105.6(3) . . ?
O12 S7 O11 112.8(4) . . ?
O12 S7 O13 115.0(4) . . ?
O11 S7 O13 110.5(3) . . ?
O12 S7 C15 106.9(3) . . ?
O11 S7 C15 106.4(3) . . ?
O13 S7 C15 104.5(3) . . ?
O15 S8 O14 112.5(5) . . ?
O15 S8 O16 112.2(6) . . ?
O14 S8 O16 112.4(5) . . ?
O15 S8 C21 105.3(3) . . ?
O14 S8 C21 106.9(3) . . ?
O16 S8 C21 107.0(3) . . ?
O41 S9 O42 117.3(3) . . ?
O41 S9 C47 108.5(3) . . ?
O42 S9 C47 108.9(3) . . ?
O41 S9 C25 106.8(3) . . ?
O42 S9 C25 105.2(3) . . ?
C47 S9 C25 110.0(3) . . ?
O43 S10 O44 118.7(3) . . ?
O43 S10 C31 109.7(3) . . ?
O44 S10 C31 107.0(3) . . ?
O43 S10 C29 108.5(3) . . ?
O44 S10 C29 106.7(3) . . ?
C31 S10 C29 105.4(3) . . ?
O46 S11 O45 118.1(3) . . ?
O46 S11 C37 107.9(3) . . ?
O45 S11 C37 105.9(3) . . ?
O46 S11 C35 108.2(3) . . ?
O45 S11 C35 108.3(3) . . ?
C37 S11 C35 108.2(3) . . ?
O48 S12 O47 116.5(3) . . ?
O48 S12 C41 105.5(3) . . ?
O47 S12 C41 108.9(3) . . ?
O48 S12 C43 108.6(3) . . ?
O47 S12 C43 108.5(3) . . ?
C41 S12 C43 108.6(3) . . ?
O31 S13 O29 124.3(7) . . ?
O31 S13 O30 104.5(9) . . ?
O29 S13 O30 100.0(8) . . ?
O31 S13 C27 110.1(4) . . ?
O29 S13 C27 110.5(4) . . ?
O30 S13 C27 105.1(5) . . ?
O34 S14 O32 113.3(3) . . ?
O34 S14 O33 112.9(3) . . ?
O32 S14 O33 112.0(3) . . ?
O34 S14 C33 106.5(3) . . ?
O32 S14 C33 105.6(3) . . ?
O33 S14 C33 105.9(3) . . ?
O35 S15 O36 112.8(3) . . ?
O35 S15 O37 113.1(4) . . ?
O36 S15 O37 111.4(4) . . ?
O35 S15 C39 107.1(3) . . ?
O36 S15 C39 106.4(3) . . ?
O37 S15 C39 105.4(3) . . ?
O38 S16 O40 112.6(3) . . ?
O38 S16 O39 112.1(3) . . ?
O40 S16 O39 112.1(3) . . ?
O38 S16 C45 108.0(3) . . ?
O40 S16 C45 105.7(3) . . ?
O39 S16 C45 105.9(3) . . ?
C49 N1 C60 117.8(5) . . ?
C49 N1 Mn1 125.2(4) . . ?
C60 N1 Mn1 116.8(4) . . ?
C56 N2 C57 118.1(6) . . ?
C56 N2 Mn1 126.3(4) . . ?
C57 N2 Mn1 115.6(4) . . ?
C61 N3 C72 117.2(6) . . ?
C61 N3 Mn2 127.7(4) . . ?
C72 N3 Mn2 115.1(4) . . ?
C68 N4 C69 117.6(6) . . ?
C68 N4 Mn2 125.9(5) . . ?
C69 N4 Mn2 116.4(4) . . ?
C73 N5 C84 116.6(6) . . ?
C80 N6 C81 123.0(6) . . ?
C80 N6 H6A 118.5 . . ?
C81 N6 H6A 118.5 . . ?
C85 N7 C96 122.6(9) . . ?
C85 N7 H7A 118.7 . . ?
C96 N7 H7A 118.7 . . ?
C92 N8 C93 115.4(7) . . ?
C97 N9 C108 124.5(6) . . ?
C97 N9 H9A 117.8 . . ?
C108 N9 H9A 117.8 . . ?
C105 N10 C104 115.8(8) . . ?
C109 N11 C120 122.6(6) . . ?
C109 N11 H11H 118.7 . . ?
C120 N11 H11H 118.7 . . ?
C116 N12 C117 116.0(9) . . ?
C121 N13 C132 113.0(9) . . ?
C128 N14 C129 120.4(10) . . ?
C128 N14 H14H 119.8 . . ?
C129 N14 H14H 119.8 . . ?
C133 N15 C144 115.5(8) . . ?
C140 N16 C141 123.4(6) . . ?
C140 N16 H16G 118.3 . . ?
C141 N16 H16G 118.3 . . ?
C145 N17 C156 123.6(7) . . ?
C145 N17 H17A 118.2 . . ?
C156 N17 H17A 118.2 . . ?
C152 N18 C153 116.3(6) . . ?
C157 N19 C168 117.0(6) . . ?
C164 N20 C165 123.9(6) . . ?
C164 N20 H20B 118.1 . . ?
C165 N20 H20B 118.1 . . ?
C2 C1 C6 121.2(5) . . ?
C2 C1 S1 117.1(4) . . ?
C6 C1 S1 121.1(4) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 S5 120.7(5) . . ?
C2 C3 S5 119.0(4) . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 S2 117.8(4) . . ?
C6 C5 S2 121.3(4) . . ?
O1 C6 C1 119.4(5) . . ?
O1 C6 C5 123.3(5) . . ?
C1 C6 C5 117.3(5) . . ?
C8 C7 C12 122.5(5) . . ?
C8 C7 S2 117.9(4) . . ?
C12 C7 S2 119.6(4) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 S6 119.2(4) . . ?
C8 C9 S6 121.0(4) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 123.8(5) . . ?
C10 C11 S3 117.7(4) . . ?
C12 C11 S3 118.4(4) . . ?
O2 C12 C7 124.2(5) . . ?
O2 C12 C11 121.9(5) . . ?
C7 C12 C11 113.9(5) . . ?
C14 C13 C18 120.8(5) . . ?
C14 C13 S3 117.0(5) . . ?
C18 C13 S3 122.2(5) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 S7 121.5(5) . . ?
C16 C15 S7 118.9(5) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 S4 117.7(4) . . ?
C18 C17 S4 121.1(5) . . ?
O3 C18 C13 123.8(5) . . ?
O3 C18 C17 118.6(5) . . ?
C13 C18 C17 117.6(5) . . ?
C20 C19 C24 123.6(6) . . ?
C20 C19 S4 117.2(5) . . ?
C24 C19 S4 119.1(4) . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 S8 120.6(5) . . ?
C20 C21 S8 120.6(5) . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 124.0(5) . . ?
C22 C23 S1 117.1(5) . . ?
C24 C23 S1 118.9(4) . . ?
O4 C24 C23 123.9(5) . . ?
O4 C24 C19 122.8(5) . . ?
C23 C24 C19 113.3(5) . . ?
C26 C25 C30 121.4(5) . . ?
C26 C25 S9 116.0(4) . . ?
C30 C25 S9 122.3(4) . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 S13 120.8(5) . . ?
C26 C27 S13 118.1(4) . . ?
C27 C28 C29 119.7(6) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C28 C29 C30 121.2(5) . . ?
C28 C29 S10 116.7(5) . . ?
C30 C29 S10 122.0(4) . . ?
O25 C30 C29 124.3(5) . . ?
O25 C30 C25 118.3(5) . . ?
C29 C30 C25 117.4(5) . . ?
C32 C31 C36 122.4(5) . . ?
C32 C31 S10 118.2(4) . . ?
C36 C31 S10 119.4(4) . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 S14 121.1(5) . . ?
C32 C33 S14 119.0(5) . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
C34 C35 C36 124.2(5) . . ?
C34 C35 S11 117.7(4) . . ?
C36 C35 S11 117.9(4) . . ?
O26 C36 C35 122.5(5) . . ?
O26 C36 C31 123.4(5) . . ?
C35 C36 C31 114.0(5) . . ?
C42 C37 C38 121.0(5) . . ?
C42 C37 S11 121.3(5) . . ?
C38 C37 S11 117.4(4) . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 S15 119.7(5) . . ?
C40 C39 S15 120.7(5) . . ?
C39 C40 C41 120.3(6) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 S12 117.2(4) . . ?
C42 C41 S12 121.3(5) . . ?
O27 C42 C37 124.2(6) . . ?
O27 C42 C41 118.1(6) . . ?
C37 C42 C41 117.6(6) . . ?
C44 C43 C48 123.9(5) . . ?
C44 C43 S12 117.0(5) . . ?
C48 C43 S12 118.9(5) . . ?
C45 C44 C43 120.0(6) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 119.2(6) . . ?
C44 C45 S16 120.7(5) . . ?
C46 C45 S16 120.1(5) . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C46 C47 C48 122.4(5) . . ?
C46 C47 S9 116.8(4) . . ?
C48 C47 S9 120.5(5) . . ?
O28 C48 C47 123.2(6) . . ?
O28 C48 C43 123.4(6) . . ?
C47 C48 C43 113.3(5) . . ?
N1 C49 C50 122.8(6) . . ?
N1 C49 H49A 118.6 . . ?
C50 C49 H49A 118.6 . . ?
C51 C50 C49 119.2(6) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C59 119.3(6) . . ?
C50 C51 H51A 120.4 . . ?
C59 C51 H51A 120.4 . . ?
C53 C52 C59 121.4(6) . . ?
C53 C52 H52A 119.3 . . ?
C59 C52 H52A 119.3 . . ?
C52 C53 C58 120.6(7) . . ?
C52 C53 H53A 119.7 . . ?
C58 C53 H53A 119.7 . . ?
C55 C54 C58 119.7(7) . . ?
C55 C54 H54A 120.2 . . ?
C58 C54 H54A 120.2 . . ?
C54 C55 C56 119.7(7) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
N2 C56 C55 123.0(7) . . ?
N2 C56 H56A 118.5 . . ?
C55 C56 H56A 118.5 . . ?
N2 C57 C58 122.9(6) . . ?
N2 C57 C60 118.0(5) . . ?
C58 C57 C60 119.1(6) . . ?
C57 C58 C54 116.4(6) . . ?
C57 C58 C53 119.9(6) . . ?
C54 C58 C53 123.6(7) . . ?
C60 C59 C51 117.9(7) . . ?
C60 C59 C52 118.5(6) . . ?
C51 C59 C52 123.6(6) . . ?
N1 C60 C59 123.0(6) . . ?
N1 C60 C57 116.8(5) . . ?
C59 C60 C57 120.3(6) . . ?
N3 C61 C62 123.5(7) . . ?
N3 C61 H61A 118.2 . . ?
C62 C61 H61A 118.2 . . ?
C63 C62 C61 119.3(7) . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C62 C63 C71 119.7(7) . . ?
C62 C63 H63A 120.1 . . ?
C71 C63 H63A 120.1 . . ?
C65 C64 C71 122.5(7) . . ?
C65 C64 H64A 118.8 . . ?
C71 C64 H64A 118.8 . . ?
C64 C65 C70 121.8(6) . . ?
C64 C65 H65A 119.1 . . ?
C70 C65 H65A 119.1 . . ?
C67 C66 C70 120.1(6) . . ?
C67 C66 H66A 119.9 . . ?
C70 C66 H66A 119.9 . . ?
C66 C67 C68 120.9(7) . . ?
C66 C67 H67A 119.5 . . ?
C68 C67 H67A 119.5 . . ?
N4 C68 C67 121.2(7) . . ?
N4 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
N4 C69 C70 123.4(6) . . ?
N4 C69 C72 117.7(5) . . ?
C70 C69 C72 118.9(6) . . ?
C66 C70 C69 116.7(7) . . ?
C66 C70 C65 124.5(6) . . ?
C69 C70 C65 118.8(7) . . ?
C63 C71 C72 117.2(6) . . ?
C63 C71 C64 124.6(7) . . ?
C72 C71 C64 118.1(6) . . ?
N3 C72 C71 123.0(6) . . ?
N3 C72 C69 117.2(5) . . ?
C71 C72 C69 119.8(6) . . ?
N5 C73 C74 123.1(7) . . ?
N5 C73 H73A 118.4 . . ?
C74 C73 H73A 118.4 . . ?
C75 C74 C73 119.5(7) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 C83 119.5(8) . . ?
C74 C75 H75A 120.2 . . ?
C83 C75 H75A 120.2 . . ?
C77 C76 C83 121.7(7) . . ?
C77 C76 H76A 119.2 . . ?
C83 C76 H76A 119.2 . . ?
C76 C77 C82 121.1(6) . . ?
C76 C77 H77A 119.5 . . ?
C82 C77 H77A 119.5 . . ?
C79 C78 C82 120.6(6) . . ?
C79 C78 H78A 119.7 . . ?
C82 C78 H78A 119.7 . . ?
C78 C79 C80 120.0(6) . . ?
C78 C79 H79A 120.0 . . ?
C80 C79 H79A 120.0 . . ?
N6 C80 C79 119.8(7) . . ?
N6 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
N6 C81 C82 119.0(6) . . ?
N6 C81 C84 119.3(6) . . ?
C82 C81 C84 121.7(6) . . ?
C81 C82 C78 117.5(6) . . ?
C81 C82 C77 118.2(6) . . ?
C78 C82 C77 124.2(6) . . ?
C75 C83 C84 116.8(7) . . ?
C75 C83 C76 122.9(7) . . ?
C84 C83 C76 120.3(6) . . ?
N5 C84 C83 124.5(6) . . ?
N5 C84 C81 118.5(6) . . ?
C83 C84 C81 117.0(6) . . ?
N7 C85 C86 121.9(10) . . ?
N7 C85 H85A 119.1 . . ?
C86 C85 H85A 119.1 . . ?
C85 C86 C87 118.6(10) . . ?
C85 C86 H86A 120.7 . . ?
C87 C86 H86A 120.7 . . ?
C86 C87 C95 119.8(10) . . ?
C86 C87 H87A 120.1 . . ?
C95 C87 H87A 120.1 . . ?
C89 C88 C95 119.3(8) . . ?
C89 C88 H88A 120.3 . . ?
C95 C88 H88A 120.3 . . ?
C88 C89 C94 121.9(8) . . ?
C88 C89 H89A 119.1 . . ?
C94 C89 H89A 119.1 . . ?
C91 C90 C94 120.9(9) . . ?
C91 C90 H90A 119.6 . . ?
C94 C90 H90A 119.6 . . ?
C90 C91 C92 118.0(9) . . ?
C90 C91 H91A 121.0 . . ?
C92 C91 H91A 121.0 . . ?
N8 C92 C91 125.1(8) . . ?
N8 C92 H92A 117.4 . . ?
C91 C92 H92A 117.4 . . ?
C94 C93 N8 123.2(8) . . ?
C94 C93 C96 119.4(7) . . ?
N8 C93 C96 117.4(7) . . ?
C93 C94 C90 117.5(8) . . ?
C93 C94 C89 119.3(7) . . ?
C90 C94 C89 123.2(8) . . ?
C96 C95 C87 119.8(9) . . ?
C96 C95 C88 117.3(7) . . ?
C87 C95 C88 122.9(9) . . ?
C95 C96 N7 117.3(8) . . ?
C95 C96 C93 122.6(7) . . ?
N7 C96 C93 120.1(7) . . ?
N9 C97 C98 119.4(7) . . ?
N9 C97 H97A 120.3 . . ?
C98 C97 H97A 120.3 . . ?
C99 C98 C97 118.6(8) . . ?
C99 C98 H98A 120.7 . . ?
C97 C98 H98A 120.7 . . ?
C98 C99 C107 122.2(7) . . ?
C98 C99 H99A 118.9 . . ?
C107 C99 H99A 118.9 . . ?
C101 C100 C107 122.2(8) . . ?
C101 C100 H10B 118.9 . . ?
C107 C100 H10B 118.9 . . ?
C100 C101 C106 121.9(8) . . ?
C100 C101 H10C 119.1 . . ?
C106 C101 H10C 119.1 . . ?
C103 C102 C106 120.1(9) . . ?
C103 C102 H10D 119.9 . . ?
C106 C102 H10D 119.9 . . ?
C102 C103 C104 119.0(10) . . ?
C102 C103 H10E 120.5 . . ?
C104 C103 H10E 120.5 . . ?
N10 C104 C103 124.5(10) . . ?
N10 C104 H10F 117.7 . . ?
C103 C104 H10F 117.7 . . ?
N10 C105 C108 117.7(6) . . ?
N10 C105 C106 123.8(7) . . ?
C108 C105 C106 118.5(7) . . ?
C102 C106 C105 116.7(9) . . ?
C102 C106 C101 125.7(9) . . ?
C105 C106 C101 117.6(8) . . ?
C99 C107 C108 117.7(7) . . ?
C99 C107 C100 124.9(8) . . ?
C108 C107 C100 117.4(8) . . ?
N9 C108 C105 119.9(6) . . ?
N9 C108 C107 117.7(6) . . ?
C105 C108 C107 122.4(6) . . ?
N11 C109 C110 120.7(7) . . ?
N11 C109 H10H 119.6 . . ?
C110 C109 H10H 119.6 . . ?
C109 C110 C111 119.0(7) . . ?
C109 C110 H11A 120.5 . . ?
C111 C110 H11A 120.5 . . ?
C110 C111 C119 119.9(7) . . ?
C110 C111 H11B 120.1 . . ?
C119 C111 H11B 120.1 . . ?
C113 C112 C119 120.9(7) . . ?
C113 C112 H11C 119.6 . . ?
C119 C112 H11C 119.6 . . ?
C112 C113 C118 121.9(8) . . ?
C112 C113 H11D 119.1 . . ?
C118 C113 H11D 119.1 . . ?
C115 C114 C118 118.9(10) . . ?
C115 C114 H11E 120.6 . . ?
C118 C114 H11E 120.6 . . ?
C114 C115 C116 121.4(9) . . ?
C114 C115 H11F 119.3 . . ?
C116 C115 H11F 119.3 . . ?
N12 C116 C115 122.6(10) . . ?
N12 C116 H11G 118.7 . . ?
C115 C116 H11G 118.7 . . ?
N12 C117 C118 125.0(7) . . ?
N12 C117 C120 116.9(6) . . ?
C118 C117 C120 118.0(7) . . ?
C117 C118 C114 116.1(9) . . ?
C117 C118 C113 119.7(8) . . ?
C114 C118 C113 124.2(9) . . ?
C111 C119 C120 119.7(7) . . ?
C111 C119 C112 123.1(7) . . ?
C120 C119 C112 117.2(7) . . ?
N11 C120 C119 118.1(6) . . ?
N11 C120 C117 119.5(6) . . ?
C119 C120 C117 122.3(6) . . ?
C122 C121 N13 127.0(12) . . ?
C122 C121 H12A 116.5 . . ?
N13 C121 H12A 116.5 . . ?
C121 C122 C123 118.3(11) . . ?
C121 C122 H12B 120.8 . . ?
C123 C122 H12B 120.8 . . ?
C131 C123 C122 118.2(12) . . ?
C131 C123 H12C 120.9 . . ?
C122 C123 H12C 120.9 . . ?
C125 C124 C131 123.5(10) . . ?
C125 C124 H12E 118.2 . . ?
C131 C124 H12E 118.2 . . ?
C124 C125 C130 118.7(9) . . ?
C124 C125 H12F 120.7 . . ?
C130 C125 H12F 120.7 . . ?
C130 C126 C127 121.4(11) . . ?
C130 C126 H12G 119.3 . . ?
C127 C126 H12G 119.3 . . ?
C128 C127 C126 116.7(9) . . ?
C128 C127 H12H 121.6 . . ?
C126 C127 H12H 121.6 . . ?
N14 C128 C127 124.8(11) . . ?
N14 C128 H12I 117.6 . . ?
C127 C128 H12I 117.6 . . ?
N14 C129 C132 120.0(8) . . ?
N14 C129 C130 119.8(8) . . ?
C132 C129 C130 120.2(7) . . ?
C126 C130 C129 116.8(10) . . ?
C126 C130 C125 125.8(10) . . ?
C129 C130 C125 117.4(7) . . ?
C124 C131 C132 121.8(9) . . ?
C124 C131 C123 120.0(10) . . ?
C132 C131 C123 118.0(10) . . ?
C131 C132 N13 125.3(8) . . ?
C131 C132 C129 118.3(8) . . ?
N13 C132 C129 116.4(8) . . ?
N15 C133 C134 123.5(8) . . ?
N15 C133 H13A 118.3 . . ?
C134 C133 H13A 118.3 . . ?
C135 C134 C133 120.2(8) . . ?
C135 C134 H13B 119.9 . . ?
C133 C134 H13B 119.9 . . ?
C134 C135 C143 118.2(9) . . ?
C134 C135 H13C 120.9 . . ?
C143 C135 H13C 120.9 . . ?
C137 C136 C143 122.4(8) . . ?
C137 C136 H13D 118.8 . . ?
C143 C136 H13D 118.8 . . ?
C136 C137 C142 119.8(7) . . ?
C136 C137 H13E 120.1 . . ?
C142 C137 H13E 120.1 . . ?
C139 C138 C142 122.1(7) . . ?
C139 C138 H13F 119.0 . . ?
C142 C138 H13F 119.0 . . ?
C138 C139 C140 118.0(7) . . ?
C138 C139 H13G 121.0 . . ?
C140 C139 H13G 121.0 . . ?
N16 C140 C139 120.2(8) . . ?
N16 C140 H14B 119.9 . . ?
C139 C140 H14B 119.9 . . ?
N16 C141 C142 117.9(6) . . ?
N16 C141 C144 120.1(6) . . ?
C142 C141 C144 122.0(7) . . ?
C138 C142 C141 118.4(7) . . ?
C138 C142 C137 123.7(6) . . ?
C141 C142 C137 117.9(6) . . ?
C144 C143 C135 118.3(8) . . ?
C144 C143 C136 119.4(7) . . ?
C135 C143 C136 122.4(8) . . ?
N15 C144 C143 124.4(7) . . ?
N15 C144 C141 117.1(7) . . ?
C143 C144 C141 118.5(6) . . ?
N17 C145 C146 120.9(8) . . ?
N17 C145 H14C 119.5 . . ?
C146 C145 H14C 119.5 . . ?
C147 C146 C145 119.0(8) . . ?
C147 C146 H14D 120.5 . . ?
C145 C146 H14D 120.5 . . ?
C146 C147 C155 119.8(8) . . ?
C146 C147 H14E 120.1 . . ?
C155 C147 H14E 120.1 . . ?
C149 C148 C155 119.8(7) . . ?
C149 C148 H14F 120.1 . . ?
C155 C148 H14F 120.1 . . ?
C148 C149 C154 121.4(7) . . ?
C148 C149 H14G 119.3 . . ?
C154 C149 H14G 119.3 . . ?
C151 C150 C154 119.9(7) . . ?
C151 C150 H15A 120.0 . . ?
C154 C150 H15A 120.0 . . ?
C150 C151 C152 119.1(8) . . ?
C150 C151 H15B 120.5 . . ?
C152 C151 H15B 120.5 . . ?
N18 C152 C151 124.8(8) . . ?
N18 C152 H15C 117.6 . . ?
C151 C152 H15C 117.6 . . ?
N18 C153 C154 124.1(6) . . ?
N18 C153 C156 117.9(6) . . ?
C154 C153 C156 118.0(6) . . ?
C153 C154 C150 115.8(7) . . ?
C153 C154 C149 119.5(7) . . ?
C150 C154 C149 124.7(7) . . ?
C156 C155 C148 119.5(7) . . ?
C156 C155 C147 118.2(7) . . ?
C148 C155 C147 122.3(8) . . ?
N17 C156 C155 118.5(6) . . ?
N17 C156 C153 119.8(6) . . ?
C155 C156 C153 121.7(6) . . ?
N19 C157 C158 124.1(6) . . ?
N19 C157 H15D 118.0 . . ?
C158 C157 H15D 118.0 . . ?
C159 C158 C157 119.3(7) . . ?
C159 C158 H15E 120.3 . . ?
C157 C158 H15E 120.3 . . ?
C158 C159 C167 118.1(7) . . ?
C158 C159 H15F 121.0 . . ?
C167 C159 H15F 121.0 . . ?
C161 C160 C167 121.3(6) . . ?
C161 C160 H16E 119.4 . . ?
C167 C160 H16E 119.4 . . ?
C160 C161 C166 121.1(6) . . ?
C160 C161 H16B 119.4 . . ?
C166 C161 H16B 119.4 . . ?
C163 C162 C166 120.8(7) . . ?
C163 C162 H16C 119.6 . . ?
C166 C162 H16C 119.6 . . ?
C162 C163 C164 119.6(7) . . ?
C162 C163 H16D 120.2 . . ?
C164 C163 H16D 120.2 . . ?
N20 C164 C163 118.8(7) . . ?
N20 C164 H16F 120.6 . . ?
C163 C164 H16F 120.6 . . ?
N20 C165 C168 119.7(5) . . ?
N20 C165 C166 118.8(6) . . ?
C168 C165 C166 121.4(6) . . ?
C162 C166 C165 118.1(6) . . ?
C162 C166 C161 124.3(6) . . ?
C165 C166 C161 117.6(6) . . ?
C168 C167 C159 118.3(6) . . ?
C168 C167 C160 119.3(6) . . ?
C159 C167 C160 122.4(6) . . ?
N19 C168 C167 123.1(6) . . ?
N19 C168 C165 117.7(6) . . ?
C167 C168 C165 119.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O50 2.145(5) . ?
Mn1 O49 2.188(5) . ?
Mn1 O52 2.211(5) . ?
Mn1 O51 2.247(5) . ?
Mn1 N1 2.263(5) . ?
Mn1 N2 2.297(5) . ?
Mn2 O53 2.143(5) . ?
Mn2 O54 2.178(5) . ?
Mn2 O56 2.194(5) . ?
Mn2 O55 2.215(5) . ?
Mn2 N4 2.243(5) . ?
Mn2 N3 2.276(5) . ?
S1 O18 1.441(5) . ?
S1 O17 1.442(4) . ?
S1 C23 1.755(6) . ?
S1 C1 1.779(6) . ?
S2 O19 1.437(4) . ?
S2 O20 1.446(4) . ?
S2 C7 1.747(6) . ?
S2 C5 1.781(5) . ?
S3 O22 1.432(5) . ?
S3 O21 1.435(5) . ?
S3 C11 1.767(6) . ?
S3 C13 1.769(6) . ?
S4 O24 1.446(5) . ?
S4 O23 1.448(4) . ?
S4 C19 1.737(6) . ?
S4 C17 1.767(6) . ?
S5 O6 1.448(5) . ?
S5 O7 1.449(5) . ?
S5 O5 1.453(5) . ?
S5 C3 1.789(6) . ?
S6 O8 1.431(5) . ?
S6 O10 1.443(5) . ?
S6 O9 1.461(5) . ?
S6 C9 1.767(6) . ?
S7 O12 1.434(5) . ?
S7 O11 1.444(5) . ?
S7 O13 1.453(6) . ?
S7 C15 1.778(6) . ?
S8 O15 1.396(7) . ?
S8 O14 1.417(6) . ?
S8 O16 1.422(6) . ?
S8 C21 1.759(6) . ?
S9 O41 1.436(4) . ?
S9 O42 1.445(4) . ?
S9 C47 1.741(6) . ?
S9 C25 1.759(6) . ?
S10 O43 1.438(4) . ?
S10 O44 1.440(5) . ?
S10 C31 1.744(6) . ?
S10 C29 1.781(6) . ?
S11 O46 1.436(4) . ?
S11 O45 1.448(4) . ?
S11 C37 1.761(6) . ?
S11 C35 1.764(6) . ?
S12 O48 1.440(5) . ?
S12 O47 1.447(5) . ?
S12 C41 1.752(6) . ?
S12 C43 1.766(6) . ?
S13 O31 1.296(9) . ?
S13 O29 1.330(9) . ?
S13 O30 1.410(11) . ?
S13 C27 1.776(6) . ?
S14 O34 1.439(5) . ?
S14 O32 1.450(5) . ?
S14 O33 1.464(4) . ?
S14 C33 1.765(6) . ?
S15 O35 1.421(5) . ?
S15 O36 1.444(5) . ?
S15 O37 1.455(6) . ?
S15 C39 1.767(6) . ?
S16 O38 1.434(5) . ?
S16 O40 1.452(5) . ?
S16 O39 1.452(5) . ?
S16 C45 1.768(6) . ?
N1 C49 1.316(7) . ?
N1 C60 1.361(8) . ?
N2 C56 1.316(8) . ?
N2 C57 1.346(8) . ?
N3 C61 1.328(8) . ?
N3 C72 1.367(7) . ?
N4 C68 1.348(8) . ?
N4 C69 1.353(8) . ?
N5 C73 1.332(9) . ?
N5 C84 1.355(8) . ?
N6 C80 1.330(8) . ?
N6 C81 1.358(8) . ?
N6 H6A 0.8800 . ?
N7 C85 1.318(12) . ?
N7 C96 1.372(9) . ?
N7 H7A 0.8800 . ?
N8 C92 1.314(10) . ?
N8 C93 1.395(10) . ?
N9 C97 1.323(9) . ?
N9 C108 1.367(8) . ?
N9 H9A 0.8800 . ?
N10 C105 1.333(9) . ?
N10 C104 1.342(10) . ?
N11 C109 1.328(9) . ?
N11 C120 1.356(8) . ?
N11 H11H 0.8800 . ?
N12 C116 1.322(11) . ?
N12 C117 1.377(9) . ?
N13 C121 1.353(11) . ?
N13 C132 1.376(11) . ?
N14 C128 1.288(10) . ?
N14 C129 1.355(10) . ?
N14 H14H 0.8800 . ?
N15 C133 1.328(10) . ?
N15 C144 1.354(9) . ?
N16 C140 1.311(9) . ?
N16 C141 1.362(9) . ?
N16 H16G 0.8800 . ?
N17 C145 1.320(9) . ?
N17 C156 1.356(8) . ?
N17 H17A 0.8800 . ?
N18 C152 1.322(9) . ?
N18 C153 1.357(8) . ?
N19 C157 1.317(8) . ?
N19 C168 1.382(7) . ?
N20 C164 1.334(8) . ?
N20 C165 1.350(8) . ?
N20 H20B 0.8800 . ?
C1 C2 1.371(8) . ?
C1 C6 1.410(8) . ?
C2 C3 1.379(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(8) . ?
C4 C5 1.370(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(8) . ?
C6 O1 1.341(7) . ?
C7 C8 1.394(8) . ?
C7 C12 1.431(8) . ?
C8 C9 1.402(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(8) . ?
C10 C11 1.370(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.433(8) . ?
C12 O2 1.287(7) . ?
C13 C14 1.394(9) . ?
C13 C18 1.416(8) . ?
C14 C15 1.380(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.403(9) . ?
C16 C17 1.379(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.416(8) . ?
C18 O3 1.338(7) . ?
C19 C20 1.378(8) . ?
C19 C24 1.434(8) . ?
C20 C21 1.404(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(8) . ?
C22 C23 1.375(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.427(8) . ?
C24 O4 1.271(7) . ?
C25 C26 1.395(8) . ?
C25 C30 1.411(8) . ?
C26 C27 1.392(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(8) . ?
C28 C29 1.398(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.406(8) . ?
C30 O25 1.319(7) . ?
C31 C32 1.385(8) . ?
C31 C36 1.432(8) . ?
C32 C33 1.404(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(8) . ?
C34 C35 1.402(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.422(8) . ?
C36 O26 1.282(7) . ?
C37 C42 1.401(9) . ?
C37 C38 1.411(9) . ?
C38 C39 1.390(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(9) . ?
C40 C41 1.395(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.414(8) . ?
C42 O27 1.365(8) . ?
C43 C44 1.390(8) . ?
C43 C48 1.429(9) . ?
C44 C45 1.371(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.387(8) . ?
C46 C47 1.394(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.426(8) . ?
C48 O28 1.264(7) . ?
C49 C50 1.396(9) . ?
C49 H49A 0.9500 . ?
C50 C51 1.368(10) . ?
C50 H50A 0.9500 . ?
C51 C59 1.390(9) . ?
C51 H51A 0.9500 . ?
C52 C53 1.351(10) . ?
C52 C59 1.457(10) . ?
C52 H52A 0.9500 . ?
C53 C58 1.427(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.342(10) . ?
C54 C58 1.413(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.381(10) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.403(9) . ?
C57 C60 1.453(8) . ?
C59 C60 1.385(8) . ?
C61 C62 1.376(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.373(10) . ?
C62 H62A 0.9500 . ?
C63 C71 1.391(10) . ?
C63 H63A 0.9500 . ?
C64 C65 1.322(10) . ?
C64 C71 1.423(9) . ?
C64 H64A 0.9500 . ?
C65 C70 1.417(10) . ?
C65 H65A 0.9500 . ?
C66 C67 1.335(11) . ?
C66 C70 1.394(10) . ?
C66 H66A 0.9500 . ?
C67 C68 1.400(10) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.412(8) . ?
C69 C72 1.453(9) . ?
C71 C72 1.402(9) . ?
C73 C74 1.396(11) . ?
C73 H73A 0.9500 . ?
C74 C75 1.378(12) . ?
C74 H74A 0.9500 . ?
C75 C83 1.387(10) . ?
C75 H75A 0.9500 . ?
C76 C77 1.317(10) . ?
C76 C83 1.424(10) . ?
C76 H76A 0.9500 . ?
C77 C82 1.433(9) . ?
C77 H77A 0.9500 . ?
C78 C79 1.354(10) . ?
C78 C82 1.418(9) . ?
C78 H78A 0.9500 . ?
C79 C80 1.380(9) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.401(8) . ?
C81 C84 1.428(9) . ?
C83 C84 1.408(10) . ?
C85 C86 1.330(15) . ?
C85 H85A 0.9500 . ?
C86 C87 1.379(15) . ?
C86 H86A 0.9500 . ?
C87 C95 1.397(12) . ?
C87 H87A 0.9500 . ?
C88 C89 1.328(12) . ?
C88 C95 1.490(12) . ?
C88 H88A 0.9500 . ?
C89 C94 1.428(11) . ?
C89 H89A 0.9500 . ?
C90 C91 1.318(12) . ?
C90 C94 1.418(11) . ?
C90 H90A 0.9500 . ?
C91 C92 1.424(13) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 C94 1.381(10) . ?
C93 C96 1.398(11) . ?
C95 C96 1.364(11) . ?
C97 C98 1.400(10) . ?
C97 H97A 0.9500 . ?
C98 C99 1.365(12) . ?
C98 H98A 0.9500 . ?
C99 C107 1.397(12) . ?
C99 H99A 0.9500 . ?
C100 C101 1.314(13) . ?
C100 C107 1.419(12) . ?
C100 H10B 0.9500 . ?
C101 C106 1.470(13) . ?
C101 H10C 0.9500 . ?
C102 C103 1.348(14) . ?
C102 C106 1.384(13) . ?
C102 H10D 0.9500 . ?
C103 C104 1.373(14) . ?
C103 H10E 0.9500 . ?
C104 H10F 0.9500 . ?
C105 C108 1.407(10) . ?
C105 C106 1.423(10) . ?
C107 C108 1.418(9) . ?
C109 C110 1.375(10) . ?
C109 H10H 0.9500 . ?
C110 C111 1.378(11) . ?
C110 H11A 0.9500 . ?
C111 C119 1.384(10) . ?
C111 H11B 0.9500 . ?
C112 C113 1.343(12) . ?
C112 C119 1.436(10) . ?
C112 H11C 0.9500 . ?
C113 C118 1.421(12) . ?
C113 H11D 0.9500 . ?
C114 C115 1.348(15) . ?
C114 C118 1.412(13) . ?
C114 H11E 0.9500 . ?
C115 C116 1.389(16) . ?
C115 H11F 0.9500 . ?
C116 H11G 0.9500 . ?
C117 C118 1.389(11) . ?
C117 C120 1.432(9) . ?
C119 C120 1.397(9) . ?
C121 C122 1.338(15) . ?
C121 H12A 0.9500 . ?
C122 C123 1.403(16) . ?
C122 H12B 0.9500 . ?
C123 C131 1.395(13) . ?
C123 H12C 0.9500 . ?
C124 C125 1.355(13) . ?
C124 C131 1.361(13) . ?
C124 H12E 0.9500 . ?
C125 C130 1.449(13) . ?
C125 H12F 0.9500 . ?
C126 C130 1.365(12) . ?
C126 C127 1.407(16) . ?
C126 H12G 0.9500 . ?
C127 C128 1.362(16) . ?
C127 H12H 0.9500 . ?
C128 H12I 0.9500 . ?
C129 C132 1.427(11) . ?
C129 C130 1.448(12) . ?
C131 C132 1.369(12) . ?
C133 C134 1.422(13) . ?
C133 H13A 0.9500 . ?
C134 C135 1.331(13) . ?
C134 H13B 0.9500 . ?
C135 C143 1.408(10) . ?
C135 H13C 0.9500 . ?
C136 C137 1.348(10) . ?
C136 C143 1.434(11) . ?
C136 H13D 0.9500 . ?
C137 C142 1.441(10) . ?
C137 H13E 0.9500 . ?
C138 C139 1.347(11) . ?
C138 C142 1.387(10) . ?
C138 H13F 0.9500 . ?
C139 C140 1.420(10) . ?
C139 H13G 0.9500 . ?
C140 H14B 0.9500 . ?
C141 C142 1.414(9) . ?
C141 C144 1.419(9) . ?
C143 C144 1.391(10) . ?
C145 C146 1.378(12) . ?
C145 H14C 0.9500 . ?
C146 C147 1.372(12) . ?
C146 H14D 0.9500 . ?
C147 C155 1.438(11) . ?
C147 H14E 0.9500 . ?
C148 C149 1.362(11) . ?
C148 C155 1.420(10) . ?
C148 H14F 0.9500 . ?
C149 C154 1.431(10) . ?
C149 H14G 0.9500 . ?
C150 C151 1.356(12) . ?
C150 C154 1.417(11) . ?
C150 H15A 0.9500 . ?
C151 C152 1.381(11) . ?
C151 H15B 0.9500 . ?
C152 H15C 0.9500 . ?
C153 C154 1.413(9) . ?
C153 C156 1.418(9) . ?
C155 C156 1.393(10) . ?
C157 C158 1.402(10) . ?
C157 H15D 0.9500 . ?
C158 C159 1.386(10) . ?
C158 H15E 0.9500 . ?
C159 C167 1.419(9) . ?
C159 H15F 0.9500 . ?
C160 C161 1.334(10) . ?
C160 C167 1.434(9) . ?
C160 H16E 0.9500 . ?
C161 C166 1.435(10) . ?
C161 H16B 0.9500 . ?
C162 C163 1.374(11) . ?
C162 C166 1.393(10) . ?
C162 H16C 0.9500 . ?
C163 C164 1.397(10) . ?
C163 H16D 0.9500 . ?
C164 H16F 0.9500 . ?
C165 C168 1.406(9) . ?
C165 C166 1.410(8) . ?
C167 C168 1.393(9) . ?
O26W O28W 1.34(2) 2_676 ?
O28W O26W 1.34(2) 2_676 ?
