#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335869.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_4335869
loop_
_publ_author_name
'Lyndsey D. Earl'
'Brian O. Patrick'
'Michael O. Wolf'
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Bithiophene- and
 Terthiophene-Linked Manganese Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10021
_journal_page_last               10030
_journal_paper_doi               10.1021/ic401305c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C71 H95.5 Mn3 N1.5 O16 S6'
_chemical_formula_weight         1583.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.515(2)
_cell_length_b                   57.377(5)
_cell_length_c                   48.822(5)
_cell_measurement_temperature    90(2)
_cell_volume                     51865(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33113
_diffrn_reflns_theta_full        56.25
_diffrn_reflns_theta_max         56.25
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.811
_exptl_crystal_description       prism
_exptl_crystal_F_000             13296
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.479(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         33113
_refine_ls_number_restraints     2460
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                17392
_reflns_number_total             20159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401305c_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        51866(9)
_cod_original_formula_sum        'C71 H95.50 Mn3 N1.50 O16 S6'
_cod_database_code               4335869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O27 O -0.5569(4) 0.41081(15) 0.07262(15) 0.112(3) Uani 1 1 d U . .
O29 O 0.1245(5) 0.40171(15) -0.07265(17) 0.122(3) Uani 1 1 d U . .
O30 O -0.1527(5) 0.34944(19) 0.18805(18) 0.143(3) Uani 1 1 d U . .
O33 O -0.2904(11) 0.3318(2) -0.1592(2) 0.233(8) Uani 1 1 d U . .
C82 C 0.075(3) 0.2824(7) 0.0441(8) 0.60(3) Uani 1 1 d DU A 1
H82A H 0.1002 0.2871 0.0608 0.906 Uiso 1 1 calc R A 1
H82B H 0.0284 0.2907 0.0431 0.906 Uiso 1 1 calc R A 1
H82C H 0.1040 0.2863 0.0281 0.906 Uiso 1 1 calc R A 1
C20B C 0.143(3) 0.3412(6) 0.0177(7) 0.323(18) Uani 0.50 1 d PDU B 3
H20A H 0.1037 0.3527 0.0167 0.387 Uiso 0.50 1 calc PR B 3
H20B H 0.1878 0.3489 0.0244 0.387 Uiso 0.50 1 calc PR B 3
C21B C 0.156(3) 0.3288(7) -0.0105(7) 0.34(2) Uani 0.50 1 d PDU B 3
H21A H 0.1240 0.3151 -0.0127 0.411 Uiso 0.50 1 calc PR B 3
H21B H 0.2068 0.3241 -0.0129 0.411 Uiso 0.50 1 calc PR B 3
C22B C 0.134(3) 0.3491(11) -0.0304(8) 0.33(3) Uani 0.50 1 d PDU B 3
H22A H 0.1779 0.3557 -0.0388 0.502 Uiso 0.50 1 calc PR B 3
H22B H 0.1092 0.3614 -0.0201 0.502 Uiso 0.50 1 calc PR B 3
H22C H 0.1023 0.3431 -0.0447 0.502 Uiso 0.50 1 calc PR B 3
C28 C -0.3393(6) 0.35279(11) 0.00658(14) 0.063(3) Uani 1 1 d U . .
C29 C -0.3435(5) 0.33945(16) 0.03031(14) 0.065(3) Uani 1 1 d U . .
C30 C -0.3582(4) 0.35317(11) 0.05240(16) 0.0401(17) Uani 1 1 d U . .
H30 H -0.3618 0.3470 0.0704 0.048 Uiso 1 1 calc R . .
C31 C -0.3671(5) 0.37552(14) 0.04728(17) 0.068(3) Uani 1 1 d U . .
N1 N -0.4935(7) 0.4975(2) 0.0718(2) 0.129(4) Uani 1 1 d DU . .
O25 O -0.5021(5) 0.45836(14) 0.07891(16) 0.113(3) Uani 1 1 d DU . .
C133 C -0.4668(8) 0.4758(2) 0.0820(3) 0.135(5) Uani 1 1 d DU . .
H13 H -0.4216 0.4751 0.0911 0.163 Uiso 1 1 calc R . .
C134 C -0.5549(12) 0.4962(4) 0.0508(5) 0.121(9) Uani 0.50 1 d PDU . .
H13A H -0.5685 0.5120 0.0452 0.181 Uiso 0.50 1 calc PR . .
H13B H -0.5967 0.4884 0.0590 0.181 Uiso 0.50 1 calc PR . .
H13C H -0.5387 0.4874 0.0347 0.181 Uiso 0.50 1 calc PR . .
C135 C -0.4576(10) 0.5190(2) 0.0830(4) 0.209(9) Uani 1 1 d DU . .
H13D H -0.4769 0.5328 0.0737 0.313 Uiso 1 1 calc R . .
H13E H -0.4054 0.5181 0.0798 0.313 Uiso 1 1 calc R . .
H13F H -0.4670 0.5202 0.1027 0.313 Uiso 1 1 calc R . .
N2 N 0.5125(12) 0.3054(3) 0.1819(4) 0.189(11) Uani 0.50 1 d PDU . .
O26 O 0.5936(12) 0.2770(3) 0.1970(4) 0.170(10) Uani 0.50 1 d PDU . .
C136 C 0.5775(13) 0.2971(3) 0.1943(5) 0.164(12) Uani 0.50 1 d PDU . .
H13Q H 0.6105 0.3084 0.2010 0.197 Uiso 0.50 1 calc PR . .
C137 C 0.4705(14) 0.2884(4) 0.1636(5) 0.122(8) Uiso 0.50 1 d PDU . .
H13R H 0.4285 0.2963 0.1557 0.183 Uiso 0.50 1 calc PR . .
H13S H 0.4541 0.2751 0.1746 0.183 Uiso 0.50 1 calc PR . .
H13T H 0.5019 0.2828 0.1489 0.183 Uiso 0.50 1 calc PR . .
C138 C 0.5139(17) 0.3315(3) 0.1751(6) 0.218(18) Uani 0.50 1 d PDU . .
H13U H 0.4683 0.3360 0.1664 0.326 Uiso 0.50 1 calc PR . .
H13V H 0.5540 0.3348 0.1626 0.326 Uiso 0.50 1 calc PR . .
H13W H 0.5203 0.3405 0.1920 0.326 Uiso 0.50 1 calc PR . .
N3 N -0.2190(10) 0.2623(2) 0.1813(4) 0.102(6) Uani 0.50 1 d PDU . .
O28 O -0.2033(5) 0.30163(15) 0.17371(17) 0.039(2) Uiso 0.50 1 d PDU . .
C139 C -0.2406(8) 0.2844(2) 0.1709(3) 0.064(5) Uani 0.50 1 d PDU . .
H13G H -0.2855 0.2858 0.1616 0.077 Uiso 0.50 1 calc PR . .
C140 C -0.1434(12) 0.2599(4) 0.1936(6) 0.157(12) Uani 0.50 1 d PDU . .
H14A H -0.1352 0.2436 0.1989 0.235 Uiso 0.50 1 calc PR . .
H14B H -0.1394 0.2699 0.2099 0.235 Uiso 0.50 1 calc PR . .
H14C H -0.1073 0.2646 0.1801 0.235 Uiso 0.50 1 calc PR . .
C141 C -0.2636(16) 0.2411(4) 0.1730(6) 0.166(13) Uani 0.50 1 d PDU . .
H14D H -0.2415 0.2270 0.1805 0.248 Uiso 0.50 1 calc PR . .
H14E H -0.2652 0.2400 0.1529 0.248 Uiso 0.50 1 calc PR . .
H14F H -0.3129 0.2427 0.1801 0.248 Uiso 0.50 1 calc PR . .
N5 N 0.0591(11) 0.4886(3) -0.0786(4) 0.147(8) Uani 0.50 1 d PDU . .
O31 O 0.0724(7) 0.44984(17) -0.0820(2) 0.062(3) Uani 0.50 1 d PDU . .
C142 C 0.0380(8) 0.4663(3) -0.0888(3) 0.175(7) Uani 1 1 d DU . .
H14 H -0.0024 0.4647 -0.1007 0.211 Uiso 1 1 calc R . .
C143 C 0.1223(13) 0.4912(3) -0.0587(5) 0.293(14) Uani 1 1 d DU . .
H14G H 0.1197 0.5065 -0.0498 0.439 Uiso 1 1 calc R . .
H14H H 0.1679 0.4900 -0.0688 0.439 Uiso 1 1 calc R . .
H14I H 0.1199 0.4789 -0.0449 0.439 Uiso 1 1 calc R . .
C144 C 0.0215(12) 0.5099(3) -0.0910(6) 0.370(19) Uani 1 1 d DU . .
H14J H 0.0230 0.5229 -0.0779 0.555 Uiso 1 1 calc R . .
H14K H -0.0289 0.5061 -0.0952 0.555 Uiso 1 1 calc R . .
H14L H 0.0464 0.5145 -0.1079 0.555 Uiso 1 1 calc R . .
O32 O -0.2294(7) 0.2840(2) -0.1621(2) 0.175(4) Uiso 1 1 d . . .
N7 N -0.3546(9) 0.3879(3) -0.1024(4) 0.118(6) Uiso 0.50 1 d PDU . .
O34 O -0.4042(16) 0.3570(5) -0.1249(6) 0.226(12) Uiso 0.50 1 d PDU . .
C148 C -0.3583(17) 0.3719(5) -0.1247(5) 0.196(14) Uiso 0.50 1 d PDU . .
H148 H -0.3246 0.3730 -0.1393 0.235 Uiso 0.50 1 calc PR . .
C149 C -0.2979(12) 0.4070(4) -0.0979(5) 0.126(9) Uiso 0.50 1 d PDU . .
H14M H -0.3118 0.4166 -0.0822 0.188 Uiso 0.50 1 calc PR . .
H14N H -0.2948 0.4168 -0.1144 0.188 Uiso 0.50 1 calc PR . .
H14O H -0.2508 0.3998 -0.0944 0.188 Uiso 0.50 1 calc PR . .
C150 C -0.4201(10) 0.3841(4) -0.0837(4) 0.094(6) Uiso 0.50 1 d PDU . .
H15D H -0.4208 0.3962 -0.0694 0.141 Uiso 0.50 1 calc PR . .
H15E H -0.4169 0.3687 -0.0751 0.141 Uiso 0.50 1 calc PR . .
H15F H -0.4646 0.3851 -0.0945 0.141 Uiso 0.50 1 calc PR . .
C1 C -0.0377(6) 0.39058(15) -0.05973(18) 0.082(3) Uani 1 1 d U . .
C2 C -0.0641(5) 0.37295(13) -0.03779(17) 0.060(2) Uani 1 1 d U . .
C3 C -0.0678(5) 0.34989(15) -0.04009(17) 0.067(3) Uani 1 1 d U . .
H3 H -0.0600 0.3416 -0.0567 0.081 Uiso 1 1 calc R . .
C4 C -0.0855(6) 0.33862(18) -0.0137(2) 0.080(3) Uani 1 1 d U . .
C5 C -0.0894(4) 0.35551(13) 0.00597(13) 0.050(2) Uani 1 1 d U . .
C6 C -0.1046(5) 0.35229(15) 0.03563(18) 0.066(3) Uani 1 1 d U C .
C7 C -0.0683(6) 0.3403(2) 0.0550(2) 0.092(3) Uani 1 1 d DU . .
C8 C -0.1067(6) 0.34008(19) 0.08023(18) 0.081(3) Uani 1 1 d U C .
H8 H -0.0923 0.3305 0.0951 0.097 Uiso 1 1 calc R . .
C9 C -0.1622(6) 0.35367(18) 0.08189(15) 0.075(3) Uani 1 1 d U . .
C10 C -0.2101(4) 0.35798(17) 0.10623(17) 0.058(2) Uani 1 1 d U C .
C11 C -0.0942(5) 0.31316(14) -0.0116(2) 0.089(3) Uani 1 1 d DU . .
H11A H -0.1056 0.3089 0.0076 0.106 Uiso 1 1 calc R . .
H11B H -0.0483 0.3054 -0.0166 0.106 Uiso 1 1 calc R . .
C12 C -0.1542(5) 0.30450(12) -0.0303(2) 0.076(3) Uani 1 1 d DU . .
H12A H -0.2014 0.3112 -0.0248 0.091 Uiso 1 1 calc R . .
H12B H -0.1444 0.3088 -0.0496 0.091 Uiso 1 1 calc R . .
C13 C -0.1538(6) 0.27822(14) -0.0266(2) 0.115(4) Uani 1 1 d DU . .
H13H H -0.1081 0.2714 -0.0335 0.138 Uiso 1 1 calc R . .
H13I H -0.1595 0.2740 -0.0071 0.138 Uiso 1 1 calc R . .
C14 C -0.2174(6) 0.26955(16) -0.04323(19) 0.108(4) Uani 1 1 d DU . .
H14P H -0.2288 0.2532 -0.0385 0.130 Uiso 1 1 calc R . .
H14Q H -0.2607 0.2793 -0.0398 0.130 Uiso 1 1 calc R . .
C15 C -0.1945(8) 0.2714(2) -0.0726(2) 0.144(6) Uani 1 1 d DU . .
H15A H -0.1552 0.2602 -0.0766 0.172 Uiso 1 1 calc R . .
H15B H -0.1770 0.2874 -0.0767 0.172 Uiso 1 1 calc R . .
C16 C -0.2606(10) 0.2659(4) -0.0895(3) 0.223(10) Uani 1 1 d DU . .
H16A H -0.2489 0.2673 -0.1090 0.335 Uiso 1 1 calc R . .
H16B H -0.2993 0.2768 -0.0849 0.335 Uiso 1 1 calc R . .
H16C H -0.2765 0.2499 -0.0855 0.335 Uiso 1 1 calc R . .
C17 C -0.0018(6) 0.3254(2) 0.0480(3) 0.128(4) Uani 0.50 1 d PDU C 2
H17A H 0.0225 0.3314 0.0313 0.154 Uiso 0.50 1 calc PR C 2
H17B H -0.0157 0.3090 0.0449 0.154 Uiso 0.50 1 calc PR C 2
C18 C 0.0482(9) 0.3277(6) 0.0734(4) 0.143(9) Uani 0.50 1 d PDU C 2
H18A H 0.0275 0.3197 0.0896 0.172 Uiso 0.50 1 calc PR C 2
H18B H 0.0577 0.3442 0.0780 0.172 Uiso 0.50 1 calc PR C 2
C19 C 0.1178(9) 0.3153(5) 0.0631(5) 0.158(9) Uani 0.50 1 d PDU C 2
H19 H 0.1137 0.2981 0.0646 0.189 Uiso 0.50 1 calc PR C 2
H82 H 0.1290 0.3195 0.0439 0.189 Uiso 0.50 1 calc PR C 2
C20 C 0.1751(11) 0.3252(5) 0.0832(8) 0.215(14) Uani 0.50 1 d PDU C 2
H20C H 0.1537 0.3286 0.1013 0.257 Uiso 0.50 1 calc PR C 2
H20D H 0.1979 0.3395 0.0758 0.257 Uiso 0.50 1 calc PR C 2
C21 C 0.2298(16) 0.3047(7) 0.0847(8) 0.266(18) Uani 0.50 1 d PDU C 2
H21C H 0.2727 0.3076 0.0731 0.319 Uiso 0.50 1 calc PR C 2
H21D H 0.2073 0.2897 0.0793 0.319 Uiso 0.50 1 calc PR C 2
C22 C 0.249(3) 0.3051(10) 0.1158(8) 0.35(3) Uani 0.50 1 d PDU C 2
H22D H 0.2897 0.2945 0.1192 0.530 Uiso 0.50 1 calc PR C 2
H22E H 0.2074 0.3001 0.1265 0.530 Uiso 0.50 1 calc PR C 2
H22F H 0.2631 0.3210 0.1211 0.530 Uiso 0.50 1 calc PR C 2
C17B C -0.0018(6) 0.3254(2) 0.0480(3) 0.128(4) Uani 0.50 1 d PU B 3
H17C H 0.0005 0.3243 0.0278 0.154 Uiso 0.50 1 calc PR B 3
H17D H -0.0115 0.3095 0.0549 0.154 Uiso 0.50 1 calc PR B 3
C18B C 0.0750(10) 0.3324(7) 0.0581(5) 0.176(9) Uani 0.50 1 d PDU B 3
H18C H 0.0848 0.3263 0.0767 0.211 Uiso 0.50 1 calc PR B 3
H18D H 0.0822 0.3495 0.0578 0.211 Uiso 0.50 1 calc PR B 3
C19B C 0.1224(11) 0.3198(6) 0.0360(7) 0.248(13) Uani 0.50 1 d PDU B 3
H19A H 0.1655 0.3123 0.0442 0.298 Uiso 0.50 1 calc PR B 3
H19B H 0.0944 0.3081 0.0256 0.298 Uiso 0.50 1 calc PR B 3
C23 C -0.2171(8) 0.3459(2) -0.09220(19) 0.107(4) Uani 1 1 d U . .
C24 C -0.2732(7) 0.34288(16) -0.06649(18) 0.093(4) Uani 1 1 d U . .
C25 C -0.3226(7) 0.3273(2) -0.06331(18) 0.109(4) Uani 1 1 d U . .
H25 H -0.3348 0.3160 -0.0767 0.131 Uiso 1 1 calc R . .
C26 C -0.3570(6) 0.3293(2) -0.03715(18) 0.088(3) Uani 1 1 d U . .
C27 C -0.3219(5) 0.34610(13) -0.02148(14) 0.057(2) Uani 1 1 d U . .
C32 C -0.3909(5) 0.39437(13) 0.06448(18) 0.059(2) Uani 1 1 d U C .
C33 C -0.4175(6) 0.3144(2) -0.0289(2) 0.114(4) Uani 1 1 d DU . .
H33A H -0.4273 0.3167 -0.0091 0.137 Uiso 1 1 calc R . .
H33B H -0.4041 0.2979 -0.0317 0.137 Uiso 1 1 calc R . .
C34 C -0.4857(7) 0.3197(2) -0.0451(3) 0.140(5) Uani 1 1 d DU . .
H34A H -0.5238 0.3080 -0.0412 0.168 Uiso 1 1 calc R . .
H34B H -0.4757 0.3197 -0.0650 0.168 Uiso 1 1 calc R . .
C35 C -0.5084(8) 0.3438(2) -0.0354(4) 0.198(8) Uani 1 1 d DU . .
H35A H -0.5289 0.3431 -0.0167 0.238 Uiso 1 1 calc R . .
H35B H -0.4667 0.3546 -0.0354 0.238 Uiso 1 1 calc R . .
C36 C -0.5653(12) 0.3516(3) -0.0560(5) 0.311(12) Uani 1 1 d DU . .
H36A H -0.5978 0.3635 -0.0478 0.373 Uiso 1 1 calc R . .
H36B H -0.5424 0.3583 -0.0726 0.373 Uiso 1 1 calc R . .
C37 C -0.6065(11) 0.3295(5) -0.0629(7) 0.449(19) Uiso 1 1 d DU . .
H37A H -0.6573 0.3330 -0.0677 0.539 Uiso 1 1 calc R . .
H37B H -0.6059 0.3184 -0.0473 0.539 Uiso 1 1 calc R . .
C38 C -0.566(4) 0.3194(8) -0.0874(10) 0.82(5) Uiso 1 1 d DU . .
H38A H -0.5970 0.3081 -0.0968 1.230 Uiso 1 1 calc R . .
H38B H -0.5220 0.3117 -0.0811 1.230 Uiso 1 1 calc R . .
H38C H -0.5536 0.3320 -0.1001 1.230 Uiso 1 1 calc R . .
C39 C -0.3211(4) 0.31325(13) 0.03305(16) 0.062(2) Uani 1 1 d DU . .
H39A H -0.3638 0.3042 0.0391 0.074 Uiso 1 1 calc R . .
H39B H -0.3071 0.3074 0.0147 0.074 Uiso 1 1 calc R . .
C40 C -0.2595(5) 0.30848(13) 0.05286(19) 0.077(3) Uani 1 1 d DU . .
H40A H -0.2139 0.3153 0.0460 0.092 Uiso 1 1 calc R . .
H40B H -0.2701 0.3152 0.0711 0.092 Uiso 1 1 calc R . .
C41 C -0.2535(8) 0.28239(16) 0.0546(3) 0.147(5) Uani 1 1 d DU . .
H41A H -0.2631 0.2751 0.0366 0.176 Uiso 1 1 calc R . .
H41B H -0.2880 0.2760 0.0682 0.176 Uiso 1 1 calc R . .
C42 C -0.1765(8) 0.2781(3) 0.0635(5) 0.287(12) Uani 1 1 d DU . .
H42A H -0.1534 0.2662 0.0517 0.345 Uiso 1 1 calc R . .
H42B H -0.1479 0.2926 0.0625 0.345 Uiso 1 1 calc R . .
C43 C -0.1818(16) 0.2695(5) 0.0926(4) 0.355(16) Uiso 1 1 d DU . .
H43A H -0.2261 0.2754 0.1016 0.426 Uiso 1 1 calc R . .
H43B H -0.1393 0.2745 0.1035 0.426 Uiso 1 1 calc R . .
C44 C -0.184(2) 0.2431(4) 0.0898(6) 0.38(2) Uiso 1 1 d DU . .
H44A H -0.1920 0.2360 0.1078 0.569 Uiso 1 1 calc R . .
H44B H -0.1383 0.2375 0.0822 0.569 Uiso 1 1 calc R . .
H44C H -0.2238 0.2387 0.0775 0.569 Uiso 1 1 calc R . .
C45 C 0.0441(8) 0.3915(2) -0.1492(2) 0.095(4) Uani 1 1 d U D .
C48 C 0.1545(6) 0.41331(17) -0.20916(19) 0.084(3) Uani 1 1 d U . .
C46 C 0.0775(7) 0.39685(18) -0.17797(18) 0.088(3) Uani 1 1 d U . .
C47 C 0.1272(9) 0.41360(19) -0.1826(2) 0.121(5) Uani 1 1 d U D .
H47 H 0.1420 0.4245 -0.1691 0.145 Uiso 1 1 calc R . .
C49 C 0.1193(7) 0.39835(17) -0.22595(19) 0.097(4) Uani 1 1 d U . .
C50 C -0.1189(6) 0.39297(15) -0.24547(16) 0.081(3) Uani 1 1 d U . .
C51 C -0.1209(8) 0.40700(17) -0.22303(19) 0.102(4) Uani 1 1 d U . .
C52 C -0.1285(6) 0.39566(15) -0.19729(17) 0.085(3) Uani 1 1 d U . .
H52 H -0.1283 0.4030 -0.1798 0.102 Uiso 1 1 calc R . .
C53 C -0.1362(6) 0.37231(16) -0.20213(17) 0.081(3) Uani 1 1 d U . .
C54 C -0.1522(7) 0.35389(15) -0.18145(18) 0.088(3) Uani 1 1 d U D .
C55 C 0.2201(8) 0.4267(2) -0.2200(3) 0.132(5) Uani 1 1 d DU D 1
H55A H 0.2075 0.4435 -0.2204 0.159 Uiso 1 1 calc R D 1
H55B H 0.2288 0.4218 -0.2391 0.159 Uiso 1 1 calc R D 1
C56 C 0.2916(11) 0.4240(3) -0.2039(4) 0.224(9) Uani 1 1 d DU D 1
H56A H 0.2828 0.4223 -0.1840 0.269 Uiso 1 1 calc R D 1
H56B H 0.3243 0.4374 -0.2071 0.269 Uiso 1 1 calc R D 1
C57 C 0.3231(13) 0.4011(5) -0.2164(5) 0.378(15) Uani 1 1 d DU D 1
H57A H 0.3595 0.4044 -0.2307 0.454 Uiso 1 1 calc R D 1
H57B H 0.2846 0.3910 -0.2240 0.454 Uiso 1 1 calc R D 1
C58 C 0.3582(15) 0.3901(5) -0.1901(7) 0.53(2) Uani 1 1 d DU D 1
H58A H 0.3551 0.4007 -0.1742 0.633 Uiso 1 1 calc R D 1
H58B H 0.4092 0.3857 -0.1933 0.633 Uiso 1 1 calc R D 1
C59 C 0.309(4) 0.3681(7) -0.1865(8) 0.67(3) Uiso 1 1 d DU D 1
H59A H 0.2596 0.3708 -0.1941 0.803 Uiso 1 1 calc R D 1
H59B H 0.3299 0.3541 -0.1951 0.803 Uiso 1 1 calc R D 1
C60 C 0.307(5) 0.3661(11) -0.1545(8) 0.82(5) Uiso 1 1 d DU D 1
H60A H 0.2739 0.3536 -0.1491 1.237 Uiso 1 1 calc R D 1
H60B H 0.2906 0.3809 -0.1466 1.237 Uiso 1 1 calc R D 1
H60C H 0.3557 0.3625 -0.1478 1.237 Uiso 1 1 calc R D 1
C61 C -0.1088(5) 0.43370(16) -0.2233(2) 0.094(3) Uani 1 1 d DU . .
H61A H -0.1056 0.4392 -0.2425 0.112 Uiso 1 1 calc R . .
H61B H -0.1506 0.4415 -0.2146 0.112 Uiso 1 1 calc R . .
C62 C -0.0397(6) 0.44038(14) -0.2081(2) 0.104(4) Uani 1 1 d DU . .
H62A H -0.0410 0.4346 -0.1890 0.125 Uiso 1 1 calc R . .
H62B H 0.0033 0.4338 -0.2174 0.125 Uiso 1 1 calc R . .
C63 C -0.0382(7) 0.46671(15) -0.2087(3) 0.135(5) Uani 1 1 d DU . .
H63A H -0.0496 0.4725 -0.2273 0.162 Uiso 1 1 calc R . .
H63B H -0.0739 0.4732 -0.1957 0.162 Uiso 1 1 calc R . .
C64 C 0.0370(8) 0.4737(2) -0.2006(3) 0.187(7) Uani 1 1 d DU . .
H64A H 0.0448 0.4905 -0.2044 0.224 Uiso 1 1 calc R . .
H64B H 0.0731 0.4646 -0.2111 0.224 Uiso 1 1 calc R . .
C65 C 0.0442(10) 0.4688(4) -0.1704(3) 0.212(9) Uani 1 1 d DU . .
H65A H 0.0504 0.4519 -0.1670 0.254 Uiso 1 1 calc R . .
H65B H 0.0012 0.4744 -0.1602 0.254 Uiso 1 1 calc R . .
C66 C 0.1115(12) 0.4823(5) -0.1619(4) 0.285(14) Uani 1 1 d DU . .
H66A H 0.1221 0.4793 -0.1426 0.428 Uiso 1 1 calc R . .
H66B H 0.1031 0.4990 -0.1646 0.428 Uiso 1 1 calc R . .
H66C H 0.1525 0.4774 -0.1732 0.428 Uiso 1 1 calc R . .
C67 C -0.0523(9) 0.31613(18) -0.1192(2) 0.110(4) Uani 1 1 d U D .
C68 C -0.0286(9) 0.29631(17) -0.1074(2) 0.102(4) Uani 1 1 d U D .
C69 C 0.0205(10) 0.2971(2) -0.0873(3) 0.143(6) Uani 1 1 d U D .
H69 H 0.0324 0.3117 -0.0793 0.172 Uiso 1 1 calc R . .
C70 C 0.0617(9) 0.2730(2) -0.0757(3) 0.139(5) Uani 1 1 d DU . .
C71 C 0.0255(7) 0.25728(15) -0.0958(2) 0.090(3) Uani 1 1 d U . .
C72 C -0.4610(6) 0.26778(17) 0.0958(2) 0.074(3) Uani 1 1 d U . .
C73 C -0.4918(7) 0.2853(2) 0.0846(2) 0.101(4) Uani 1 1 d U . .
C74 C -0.4688(7) 0.30799(15) 0.0927(2) 0.093(3) Uani 1 1 d U . .
H74 H -0.4876 0.3222 0.0857 0.112 Uiso 1 1 calc R . .
C75 C -0.4161(7) 0.30618(16) 0.11172(17) 0.088(3) Uani 1 1 d U . .
C76 C -0.3737(6) 0.32558(16) 0.12510(17) 0.075(3) Uani 1 1 d U C .
C77 C 0.1041(12) 0.2730(4) -0.0491(4) 0.232(9) Uani 1 1 d DU A 1
H77A H 0.1090 0.2889 -0.0414 0.278 Uiso 1 1 calc R A 1
H77B H 0.1525 0.2659 -0.0514 0.278 Uiso 1 1 calc R A 1
C78 C 0.0535(12) 0.2575(4) -0.0316(4) 0.279(12) Uani 1 1 d DU A 1
H78A H 0.0517 0.2413 -0.0386 0.335 Uiso 1 1 calc R A 1
H78B H 0.0039 0.2639 -0.0308 0.335 Uiso 1 1 calc R A 1
C79 C 0.0914(10) 0.2586(5) -0.0029(4) 0.312(13) Uani 1 1 d DU A 1
H79A H 0.1100 0.2744 0.0012 0.375 Uiso 1 1 calc R A 1
H79B H 0.1311 0.2471 -0.0013 0.375 Uiso 1 1 calc R A 1
C80 C 0.0257(13) 0.2520(5) 0.0159(5) 0.356(15) Uani 1 1 d DU A 1
H80A H -0.0158 0.2627 0.0131 0.428 Uiso 1 1 calc R A 1
H80B H 0.0099 0.2357 0.0130 0.428 Uiso 1 1 calc R A 1
C81 C 0.0607(18) 0.2555(6) 0.0448(4) 0.44(2) Uiso 1 1 d DU A 1
H81A H 0.1062 0.2466 0.0466 0.527 Uiso 1 1 calc R A 1
H81B H 0.0272 0.2511 0.0597 0.527 Uiso 1 1 calc R A 1
C83 C -0.5589(10) 0.2845(3) 0.0665(4) 0.176(7) Uani 1 1 d DU . .
H83A H -0.5950 0.2942 0.0762 0.212 Uiso 1 1 calc R . .
H83B H -0.5765 0.2682 0.0681 0.212 Uiso 1 1 calc R . .
C84 C -0.5680(11) 0.2907(6) 0.0358(4) 0.316(13) Uiso 1 1 d DU . .
H84A H -0.5378 0.2807 0.0240 0.379 Uiso 1 1 calc R . .
H84B H -0.5562 0.3073 0.0323 0.379 Uiso 1 1 calc R . .
C85 C -0.6498(14) 0.2858(7) 0.0317(5) 0.44(2) Uiso 1 1 d DU . .
H85A H -0.6590 0.2690 0.0285 0.530 Uiso 1 1 calc R . .
H85B H -0.6787 0.2911 0.0476 0.530 Uiso 1 1 calc R . .
C86 C -0.666(2) 0.3005(5) 0.0058(7) 0.49(2) Uiso 1 1 d DU . .
H86A H -0.6347 0.3144 0.0047 0.584 Uiso 1 1 calc R . .
H86B H -0.7174 0.3054 0.0052 0.584 Uiso 1 1 calc R . .
C87 C -0.648(2) 0.2826(10) -0.0172(6) 0.57(3) Uiso 1 1 d DU . .
H87A H -0.6341 0.2673 -0.0096 0.689 Uiso 1 1 calc R . .
H87B H -0.6101 0.2885 -0.0296 0.689 Uiso 1 1 calc R . .
C88 C -0.723(3) 0.2813(9) -0.0320(10) 0.65(4) Uiso 1 1 d DU . .
H88A H -0.7298 0.2657 -0.0396 0.975 Uiso 1 1 calc R . .
H88B H -0.7244 0.2929 -0.0468 0.975 Uiso 1 1 calc R . .
H88C H -0.7616 0.2847 -0.0188 0.975 Uiso 1 1 calc R . .
C89 C -0.3286(7) 0.43595(18) 0.1299(2) 0.088(3) Uani 1 1 d U C .
C90 C -0.2846(7) 0.45669(14) 0.1430(2) 0.089(3) Uani 1 1 d U . .
C91 C -0.2364(6) 0.45488(15) 0.1617(2) 0.078(3) Uani 1 1 d U . .
H91 H -0.2240 0.4408 0.1708 0.094 Uiso 1 1 calc R . .
C92 C -0.2045(6) 0.47676(15) 0.1667(2) 0.081(3) Uani 1 1 d U . .
C93 C -0.2342(7) 0.49519(16) 0.15161(16) 0.088(3) Uani 1 1 d U . .
C94 C -0.2140(7) 0.48067(14) -0.1496(2) 0.087(3) Uani 1 1 d U . .
C95 C -0.2546(7) 0.46080(16) -0.1584(2) 0.087(3) Uani 1 1 d U . .
C97 C -0.1599(6) 0.44291(13) -0.13755(19) 0.066(3) Uani 1 1 d U . .
C96 C -0.2237(7) 0.44026(13) -0.1519(2) 0.091(4) Uani 1 1 d U . .
H96 H -0.2437 0.4256 -0.1566 0.110 Uiso 1 1 calc R . .
C98 C -0.1177(8) 0.42591(16) -0.1253(2) 0.093(4) Uani 1 1 d U D .
C99 C -0.1530(8) 0.4811(2) 0.1888(2) 0.127(4) Uani 1 1 d DU . .
H99A H -0.1358 0.4973 0.1860 0.152 Uiso 1 1 calc R . .
H99B H -0.1112 0.4709 0.1850 0.152 Uiso 1 1 calc R . .
C100 C -0.1675(7) 0.4788(2) 0.21947(19) 0.124(4) Uani 1 1 d DU . .
H10A H -0.1234 0.4824 0.2302 0.148 Uiso 1 1 calc R . .
H10B H -0.1838 0.4629 0.2241 0.148 Uiso 1 1 calc R . .
C101 C -0.2271(7) 0.4967(2) 0.22529(18) 0.120(4) Uani 1 1 d DU . .
H10C H -0.2131 0.5123 0.2186 0.144 Uiso 1 1 calc R . .
H10D H -0.2730 0.4920 0.2165 0.144 Uiso 1 1 calc R . .
C102 C -0.2343(7) 0.4966(2) 0.25652(19) 0.120(4) Uani 1 1 d DU . .
H10E H -0.2464 0.4808 0.2633 0.144 Uiso 1 1 calc R . .
H10F H -0.1888 0.5017 0.2653 0.144 Uiso 1 1 calc R . .
C103 C -0.2951(7) 0.5136(2) 0.2626(2) 0.130(5) Uani 1 1 d DU . .
H10G H -0.2818 0.5296 0.2568 0.156 Uiso 1 1 calc R . .
H10H H -0.3399 0.5090 0.2529 0.156 Uiso 1 1 calc R . .
C104 C -0.3057(9) 0.5125(3) 0.2934(2) 0.197(8) Uani 1 1 d DU . .
H10I H -0.3438 0.5234 0.2988 0.295 Uiso 1 1 calc R . .
H10J H -0.2604 0.5167 0.3026 0.295 Uiso 1 1 calc R . .
H10K H -0.3195 0.4966 0.2987 0.295 Uiso 1 1 calc R . .
C105 C -0.3230(11) 0.4632(3) -0.1688(4) 0.179(7) Uani 1 1 d DU . .
H10L H -0.3336 0.4799 -0.1725 0.215 Uiso 1 1 calc R . .
H10M H -0.3592 0.4573 -0.1556 0.215 Uiso 1 1 calc R . .
C106 C -0.3254(13) 0.4491(4) -0.1954(4) 0.270(11) Uani 1 1 d DU E .
H10N H -0.3142 0.4325 -0.1920 0.323 Uiso 1 1 calc R . .
H10O H -0.2913 0.4554 -0.2092 0.323 Uiso 1 1 calc R . .
C107 C -0.4045(13) 0.4524(7) -0.2046(4) 0.393(16) Uiso 1 1 d DU . .
H10P H -0.4326 0.4378 -0.2024 0.471 Uiso 1 1 calc R E .
H10Q H -0.4284 0.4650 -0.1941 0.471 Uiso 1 1 calc R . .
C108 C -0.396(2) 0.4590(8) -0.2350(6) 0.63(3) Uiso 1 1 d DU E -1
H10R H -0.3972 0.4761 -0.2376 0.751 Uiso 1 1 calc R E -1
H10S H -0.3500 0.4528 -0.2426 0.751 Uiso 1 1 calc R E -1
C109 C -0.461(3) 0.4472(8) -0.2485(8) 0.72(4) Uiso 1 1 d DU E -1
H10T H -0.4525 0.4441 -0.2681 0.860 Uiso 1 1 calc R E -1
H10U H -0.5053 0.4569 -0.2466 0.860 Uiso 1 1 calc R E -1
C110 C -0.469(3) 0.4242(7) -0.2324(11) 0.61(4) Uiso 1 1 d DU E -1
H11C H -0.5049 0.4142 -0.2414 0.913 Uiso 1 1 calc R E -1
H11D H -0.4852 0.4276 -0.2137 0.913 Uiso 1 1 calc R E -1
H11E H -0.4225 0.4162 -0.2318 0.913 Uiso 1 1 calc R E -1
C111 C -0.3199(7) 0.36496(19) 0.19161(18) 0.093(3) Uani 1 1 d U C .
C112 C -0.3417(6) 0.38246(15) 0.21125(16) 0.070(3) Uani 1 1 d U . .
C113 C -0.3404(6) 0.40524(18) 0.20525(18) 0.085(3) Uani 1 1 d U . .
H11 H -0.3273 0.4118 0.1881 0.103 Uiso 1 1 calc R . .
C115 C -0.3784(6) 0.40390(16) 0.25198(17) 0.079(3) Uani 1 1 d U . .
C116 C -0.6069(6) 0.40952(15) 0.21923(18) 0.076(3) Uani 1 1 d U . .
C119 C -0.5424(7) 0.40791(18) 0.17494(15) 0.082(3) Uani 1 1 d U . .
C120 C -0.4911(8) 0.4051(2) 0.1505(2) 0.095(3) Uani 1 1 d U C .
C121 C -0.3804(5) 0.44515(15) 0.22938(19) 0.086(3) Uani 1 1 d DU . .
H12C H -0.3937 0.4504 0.2480 0.104 Uiso 1 1 calc R . .
H12D H -0.3360 0.4536 0.2240 0.104 Uiso 1 1 calc R . .
C122 C -0.4406(5) 0.45165(13) 0.20986(19) 0.085(3) Uani 1 1 d DU . .
H12E H -0.4297 0.4457 0.1913 0.102 Uiso 1 1 calc R . .
H12F H -0.4867 0.4446 0.2160 0.102 Uiso 1 1 calc R . .
C124 C -0.5156(5) 0.48344(17) 0.19434(16) 0.098(3) Uani 1 1 d DU . .
H12G H -0.5552 0.4731 0.2004 0.117 Uiso 1 1 calc R . .
H12H H -0.5297 0.4998 0.1982 0.117 Uiso 1 1 calc R . .
C126 C -0.5712(8) 0.4865(3) 0.1498(3) 0.203(8) Uani 1 1 d DU . .
H12I H -0.5641 0.4851 0.1300 0.305 Uiso 1 1 calc R . .
H12J H -0.5845 0.5026 0.1543 0.305 Uiso 1 1 calc R . .
H12K H -0.6097 0.4759 0.1557 0.305 Uiso 1 1 calc R . .
C128 C -0.7687(6) 0.4302(3) 0.1875(3) 0.155(6) Uani 1 1 d DU . .
H12L H -0.7529 0.4308 0.1681 0.186 Uiso 1 1 calc R . .
H12M H -0.7839 0.4141 0.1919 0.186 Uiso 1 1 calc R . .
C129 C -0.8301(7) 0.4472(3) 0.1924(4) 0.252(10) Uani 1 1 d DU . .
H12N H -0.8494 0.4531 0.1749 0.302 Uiso 1 1 calc R . .
H12O H -0.8138 0.4605 0.2037 0.302 Uiso 1 1 calc R . .
C114 C -0.3634(6) 0.41861(14) 0.23026(17) 0.071(3) Uani 1 1 d U . .
C117 C -0.6371(6) 0.42333(17) 0.20225(18) 0.071(3) Uani 1 1 d U . .
C118 C -0.5953(6) 0.42365(17) 0.17503(17) 0.073(3) Uani 1 1 d U . .
H11F H -0.6058 0.4338 0.1602 0.088 Uiso 1 1 calc R . .
C123 C -0.4469(5) 0.47754(13) 0.20937(17) 0.088(3) Uani 1 1 d DU . .
H12P H -0.4048 0.4845 0.1999 0.106 Uiso 1 1 calc R . .
H12Q H -0.4486 0.4838 0.2283 0.106 Uiso 1 1 calc R . .
C125 C -0.5020(6) 0.4803(2) 0.16440(16) 0.104(4) Uani 1 1 d DU . .
H12R H -0.4885 0.4639 0.1605 0.125 Uiso 1 1 calc R . .
H12S H -0.4622 0.4905 0.1583 0.125 Uiso 1 1 calc R . .
C127 C -0.7079(5) 0.4379(2) 0.2063(2) 0.094(3) Uani 1 1 d DU . .
H12T H -0.7240 0.4364 0.2256 0.113 Uiso 1 1 calc R . .
H12U H -0.6972 0.4546 0.2029 0.113 Uiso 1 1 calc R . .
C130 C -0.8866(12) 0.4329(4) 0.2075(7) 0.431(18) Uiso 1 1 d DU F .
H13J H -0.8680 0.4276 0.2255 0.517 Uiso 1 1 calc R . .
H13K H -0.9008 0.4191 0.1966 0.517 Uiso 1 1 calc R . .
C131 C -0.9502(10) 0.4494(6) 0.2111(6) 0.51(3) Uiso 1 1 d DU . .
H13L H -0.9530 0.4605 0.1957 0.611 Uiso 1 1 calc R F .
H13M H -0.9961 0.4406 0.2122 0.611 Uiso 1 1 calc R . .
C132 C -0.935(3) 0.4621(7) 0.2378(9) 0.63(4) Uiso 1 1 d DU F -1
H13N H -0.9750 0.4730 0.2415 0.940 Uiso 1 1 calc R F -1
H13O H -0.8900 0.4707 0.2363 0.940 Uiso 1 1 calc R F -1
H13P H -0.9320 0.4508 0.2527 0.940 Uiso 1 1 calc R F -1
O1 O -0.0329(4) 0.41075(9) -0.05442(11) 0.080(2) Uani 1 1 d U . .
O2 O -0.0275(4) 0.38237(9) -0.08430(11) 0.0734(18) Uani 1 1 d U . .
O3 O -0.2584(4) 0.37259(11) 0.10469(10) 0.0702(16) Uani 1 1 d U . .
O4 O -0.1910(4) 0.34580(12) 0.12772(13) 0.088(2) Uani 1 1 d U . .
O5 O -0.1814(4) 0.36274(9) -0.09423(11) 0.0661(17) Uani 1 1 d U . .
O6 O -0.2314(6) 0.32811(13) -0.11054(13) 0.149(4) Uani 1 1 d U . .
O7 O -0.3999(4) 0.41465(8) 0.05536(12) 0.0721(18) Uani 1 1 d U . .
O8 O -0.4057(3) 0.39015(9) 0.09032(12) 0.0658(16) Uani 1 1 d U . .
O9 O 0.0685(5) 0.40491(13) -0.13026(14) 0.107(3) Uani 1 1 d U . .
O10 O -0.0034(5) 0.37728(10) -0.14807(14) 0.106(3) Uani 1 1 d U . .
O11 O -0.1569(5) 0.35877(8) -0.15551(11) 0.093(3) Uani 1 1 d U . .
O12 O -0.1692(5) 0.33337(12) -0.18989(12) 0.114(3) Uani 1 1 d U . .
O13 O -0.0456(5) 0.33653(11) -0.11126(14) 0.115(3) Uani 1 1 d U . .
O14 O -0.1005(8) 0.30906(16) -0.13697(18) 0.164(5) Uani 1 1 d U . .
O15 O -0.3217(5) 0.31872(9) 0.14205(13) 0.087(2) Uani 1 1 d U . .
O16 O -0.3945(4) 0.34607(8) 0.12099(11) 0.0672(17) Uani 1 1 d U . .
O17 O -0.3151(4) 0.41599(11) 0.13644(12) 0.0798(19) Uani 1 1 d U . .
O18 O -0.3774(5) 0.44223(10) 0.11152(14) 0.099(3) Uani 1 1 d U . .
O19 O -0.0585(5) 0.43271(12) -0.11430(14) 0.092(2) Uani 1 1 d U . .
O20 O -0.1320(5) 0.40525(9) -0.12783(12) 0.095(2) Uani 1 1 d U . .
O21 O -0.3074(5) 0.34335(10) 0.19900(12) 0.095(2) Uani 1 1 d U . .
O22 O -0.2988(4) 0.37040(10) 0.16620(11) 0.0801(18) Uani 1 1 d U . .
O23 O -0.4489(4) 0.38906(11) 0.15168(11) 0.079(2) Uani 1 1 d U . .
O24 O -0.5137(5) 0.41761(12) 0.12965(14) 0.105(3) Uani 1 1 d U . .
S1 S -0.07661(14) 0.38344(4) -0.00585(4) 0.0668(6) Uani 1 1 d U . .
S2 S -0.17751(12) 0.36654(4) 0.05074(4) 0.0597(6) Uani 1 1 d U C .
S3 S -0.25320(13) 0.35973(3) -0.03889(4) 0.0544(5) Uani 1 1 d U . .
S4 S -0.35308(13) 0.38142(3) 0.01308(4) 0.0595(6) Uani 1 1 d U . .
S5 S 0.05412(16) 0.38314(4) -0.20636(4) 0.0813(8) Uani 1 1 d U D .
S6 S -0.13425(18) 0.36460(4) -0.23552(5) 0.0854(8) Uani 1 1 d U . .
S7 S -0.0309(2) 0.26891(4) -0.11863(5) 0.1061(11) Uani 1 1 d U . .
S8 S -0.39575(18) 0.27767(4) 0.11952(5) 0.0882(9) Uani 1 1 d U . .
S9 S -0.30228(18) 0.48371(4) 0.13075(5) 0.0862(8) Uani 1 1 d U . .
S10 S -0.13973(18) 0.47287(4) -0.13284(5) 0.0838(8) Uani 1 1 d U . .
S11 S -0.36370(17) 0.37452(4) 0.24318(4) 0.0832(8) Uani 1 1 d U . .
S12 S -0.53301(17) 0.39387(4) 0.20470(4) 0.0811(8) Uani 1 1 d U . .
Mn1 Mn 0.02892(11) 0.41672(2) -0.09330(3) 0.0812(5) Uani 1 1 d U D .
Mn2 Mn -0.09034(10) 0.37034(2) -0.12038(3) 0.0727(5) Uani 1 1 d U D .
Mn3 Mn -0.20169(17) 0.32154(3) -0.14904(3) 0.1173(9) Uani 1 1 d U D .
Mn4 Mn -0.46390(10) 0.42528(2) 0.09299(3) 0.0737(5) Uani 1 1 d U C .
Mn5 Mn -0.35257(9) 0.38069(2) 0.12859(3) 0.0648(4) Uani 1 1 d U C .
Mn6 Mn -0.24126(10) 0.33510(3) 0.16237(3) 0.0786(5) Uani 1 1 d U C .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21B C20B C19B 100.6(13) . .
C20B C21B C22B 99.9(12) . .
C29 C28 C27 130.5(7) . .
C29 C28 S4 111.7(6) . .
C27 C28 S4 117.7(5) . .
C30 C29 C28 110.7(8) . .
C30 C29 C39 122.7(7) . .
C28 C29 C39 125.8(7) . .
C31 C30 C29 115.9(8) . .
C30 C31 C32 131.3(8) . .
C30 C31 S4 110.9(6) . .
C32 C31 S4 117.6(7) . .
C133 N1 C135 115.9(11) . .
C133 N1 C134 116.6(11) . .
C135 N1 C134 127.5(13) . .
C133 O25 Mn4 121.2(9) . .
O25 C133 N1 119.6(12) . .
C136 N2 C138 113.7(17) . .
C136 N2 C137 117.4(16) . .
C138 N2 C137 120.4(17) . .
O26 C136 N2 125(2) . .
C139 N3 C141 117.6(14) . .
C139 N3 C140 118.6(13) . .
C141 N3 C140 121.8(15) . .
C139 O28 Mn6 121.2(8) . .
O28 C139 N3 121.6(13) . .
C142 N5 C143 121.3(13) . .
C142 N5 C144 116.9(14) . .
C143 N5 C144 121.4(14) . .
C142 O31 Mn1 115.6(11) . .
O31 C142 N5 117.9(14) . .
C148 N7 C149 127.0(15) . .
C148 N7 C150 109.1(13) . .
C149 N7 C150 123.8(15) . .
O34 C148 N7 120(2) . .
O1 C1 O2 122.8(7) . .
O1 C1 C2 120.5(8) . .
O2 C1 C2 116.5(8) . .
O1 C1 Mn1 61.9(4) . .
O2 C1 Mn1 63.2(4) . .
C2 C1 Mn1 169.3(8) . .
C3 C2 C1 127.3(8) . .
C3 C2 S1 115.2(6) . .
C1 C2 S1 116.6(6) . .
C2 C3 C4 111.9(8) . .
C5 C4 C11 130.4(8) . .
C5 C4 C3 108.3(8) . .
C11 C4 C3 121.2(9) . .
C4 C5 C6 127.3(7) . .
C4 C5 S1 114.7(5) . .
C6 C5 S1 118.0(6) . .
C7 C6 C5 130.7(8) . .
C7 C6 S2 109.2(6) . .
C5 C6 S2 120.0(6) . .
C6 C7 C8 111.3(9) . .
C6 C7 C17 121.8(9) . .
C8 C7 C17 126.0(9) . .
C9 C8 C7 116.5(9) . .
C8 C9 C10 128.2(9) . .
C8 C9 S2 109.6(7) . .
C10 C9 S2 122.2(8) . .
O3 C10 O4 127.6(8) . .
O3 C10 C9 119.6(8) . .
O4 C10 C9 112.7(8) . .
C4 C11 C12 111.2(8) . .
C13 C12 C11 104.4(6) . .
C14 C13 C12 105.0(7) . .
C15 C14 C13 105.6(8) . .
C14 C15 C16 106.0(10) . .
C7 C17 C18 104.7(11) . .
C17 C18 C19 101.3(10) . .
C20 C19 C18 101.1(12) . .
C19 C20 C21 101.6(12) . .
C20 C21 C22 100.9(12) . .
C20B C19B C18B 99.9(12) . .
O5 C23 O6 131.3(9) . .
O5 C23 C24 120.5(9) . .
O6 C23 C24 107.3(10) . .
C25 C24 C23 128.0(8) . .
C25 C24 S3 117.0(8) . .
C23 C24 S3 114.2(8) . .
C24 C25 C26 111.7(8) . .
C27 C26 C25 109.7(8) . .
C27 C26 C33 127.6(8) . .
C25 C26 C33 122.7(8) . .
C26 C27 C28 126.5(7) . .
C26 C27 S3 112.9(6) . .
C28 C27 S3 120.6(6) . .
O7 C32 O8 118.9(6) . .
O7 C32 C31 122.0(8) . .
O8 C32 C31 119.1(7) . .
O7 C32 Mn4 59.7(4) . .
O8 C32 Mn4 60.6(4) . .
C31 C32 Mn4 166.8(7) . .
C26 C33 C34 112.0(11) . .
C33 C34 C35 104.4(8) . .
C36 C35 C34 104.7(9) . .
C37 C36 C35 104.3(9) . .
C36 C37 C38 104.1(11) . .
C40 C39 C29 115.2(6) . .
C41 C40 C39 105.7(7) . .
C40 C41 C42 104.4(9) . .
C43 C42 C41 105.3(10) . .
C42 C43 C44 103.8(10) . .
O10 C45 O9 129.0(9) . .
O10 C45 C46 117.8(11) . .
O9 C45 C46 112.8(11) . .
C49 C48 C47 113.4(9) . .
C49 C48 C55 119.4(9) . .
C47 C48 C55 127.0(11) . .
C47 C46 C45 124.1(10) . .
C47 C46 S5 112.2(8) . .
C45 C46 S5 123.7(9) . .
C46 C47 C48 113.3(10) . .
C48 C49 C50 137.0(8) . 3_554
C48 C49 S5 108.2(6) . .
C50 C49 S5 114.7(8) 3_554 .
C51 C50 C49 131.2(8) . 3_554
C51 C50 S6 109.1(6) . .
C49 C50 S6 118.6(7) 3_554 .
C50 C51 C52 116.4(9) . .
C50 C51 C61 125.1(8) . .
C52 C51 C61 118.3(9) . .
C53 C52 C51 107.8(8) . .
C52 C53 C54 126.7(8) . .
C52 C53 S6 114.9(7) . .
C54 C53 S6 118.2(7) . .
O12 C54 O11 119.5(8) . .
O12 C54 C53 118.7(8) . .
O11 C54 C53 121.3(8) . .
O12 C54 Mn3 57.1(4) . .
O11 C54 Mn3 62.5(4) . .
C53 C54 Mn3 170.3(9) . .
C48 C55 C56 117.0(14) . .
C55 C56 C57 101.9(10) . .
C56 C57 C58 100.0(12) . .
C57 C58 C59 99.9(12) . .
C60 C59 C58 100.5(12) . .
C62 C61 C51 111.4(9) . .
C63 C62 C61 104.9(8) . .
C64 C63 C62 106.3(9) . .
C63 C64 C65 106.8(10) . .
C64 C65 C66 104.0(10) . .
O13 C67 O14 124.6(13) . .
O13 C67 C68 129.1(14) . .
O14 C67 C68 104.1(11) . .
C69 C68 C67 120.4(13) . .
C69 C68 S7 106.9(9) . .
C67 C68 S7 130.3(11) . .
C68 C69 C70 121.9(11) . .
C71 C70 C77 142.6(14) . .
C71 C70 C69 94.2(11) . .
C77 C70 C69 121.6(14) . .
C72 C71 C70 121.4(10) 8 .
C72 C71 S7 120.0(8) 8 .
C70 C71 S7 118.6(7) . .
C73 C72 C71 134.3(11) . 8_455
C73 C72 S8 109.4(8) . .
C71 C72 S8 115.8(8) 8_455 .
C72 C73 C74 117.9(12) . .
C72 C73 C83 125.8(12) . .
C74 C73 C83 115.6(13) . .
C75 C74 C73 109.6(10) . .
C74 C75 C76 128.0(9) . .
C74 C75 S8 112.5(8) . .
C76 C75 S8 119.4(9) . .
O16 C76 O15 126.8(8) . .
O16 C76 C75 117.6(10) . .
O15 C76 C75 115.3(9) . .
C70 C77 C78 99.2(15) . .
C77 C78 C79 101.5(10) . .
C78 C79 C80 99.6(11) . .
C81 C80 C79 100.1(11) . .
C80 C81 C82 100.0(11) . .
C73 C83 C84 129.9(15) . .
C83 C84 C85 101.0(10) . .
C86 C85 C84 101.4(12) . .
C85 C86 C87 101.0(12) . .
C86 C87 C88 100.3(12) . .
O17 C89 O18 125.1(10) . .
O17 C89 C90 119.9(11) . .
O18 C89 C90 115.0(9) . .
C91 C90 C89 126.0(9) . .
C91 C90 S9 117.4(8) . .
C89 C90 S9 116.6(9) . .
C90 C91 C92 110.1(8) . .
C93 C92 C91 114.6(10) . .
C93 C92 C99 121.0(9) . .
C91 C92 C99 123.6(10) . .
C92 C93 C94 131.3(10) . 4_565
C92 C93 S9 107.7(7) . .
C94 C93 S9 120.7(7) 4_565 .
C95 C94 C93 127.6(12) . 4_565
C95 C94 S10 111.6(7) . .
C93 C94 S10 120.5(9) 4_565 .
C96 C95 C105 124.7(13) . .
C96 C95 C94 113.7(11) . .
C105 C95 C94 120.9(12) . .
C96 C97 C98 128.6(9) . .
C96 C97 S10 110.6(6) . .
C98 C97 S10 120.5(9) . .
C95 C96 C97 112.8(9) . .
O20 C98 O19 121.5(11) . .
O20 C98 C97 121.2(12) . .
O19 C98 C97 116.7(9) . .
C92 C99 C100 126.6(11) . .
C99 C100 C101 104.5(7) . .
C102 C101 C100 104.2(8) . .
C103 C102 C101 104.8(8) . .
C104 C103 C102 105.0(9) . .
C95 C105 C106 106.5(16) . .
C105 C106 C107 102.0(10) . .
C108 C107 C106 102.2(12) . .
C109 C108 C107 102.8(12) . .
C108 C109 C110 103.4(12) . .
O21 C111 O22 115.1(9) . .
O21 C111 C112 121.6(8) . .
O22 C111 C112 122.3(9) . .
C113 C112 C111 121.9(8) . .
C113 C112 S11 118.2(7) . .
C111 C112 S11 119.8(7) . .
C112 C113 C114 108.4(8) . .
C114 C115 C116 129.6(8) . 3_455
C114 C115 S11 111.4(6) . .
C116 C115 S11 118.2(6) 3_455 .
C117 C116 C115 132.7(9) . 3_455
C117 C116 S12 113.0(7) . .
C115 C116 S12 114.4(8) 3_455 .
C118 C119 C120 121.9(9) . .
C118 C119 S12 113.6(7) . .
C120 C119 S12 124.2(9) . .
O23 C120 O24 131.0(9) . .
O23 C120 C119 116.3(9) . .
O24 C120 C119 110.4(11) . .
C122 C121 C114 114.1(8) . .
C123 C122 C121 108.3(7) . .
C125 C124 C123 107.9(7) . .
C129 C128 C127 105.9(9) . .
C128 C129 C130 104.4(10) . .
C115 C114 C113 111.6(8) . .
C115 C114 C121 125.3(8) . .
C113 C114 C121 122.3(8) . .
C116 C117 C118 110.4(8) . .
C116 C117 C127 128.0(9) . .
C118 C117 C127 121.7(8) . .
C119 C118 C117 111.4(8) . .
C122 C123 C124 107.3(7) . .
C124 C125 C126 106.8(8) . .
C128 C127 C117 112.8(9) . .
C129 C130 C131 104.7(11) . .
C132 C131 C130 105.1(11) . .
C1 O1 Mn1 90.2(5) . .
C1 O2 Mn2 140.0(7) . .
C1 O2 Mn1 86.0(5) . .
Mn2 O2 Mn1 110.9(2) . .
C10 O3 Mn5 134.8(5) . .
C10 O4 Mn6 135.0(6) . .
C23 O5 Mn2 130.9(6) . .
C23 O6 Mn3 134.1(7) . .
C32 O7 Mn4 91.8(5) . .
C32 O8 Mn5 140.7(6) . .
C32 O8 Mn4 89.5(4) . .
Mn5 O8 Mn4 112.5(2) . .
C45 O9 Mn1 134.6(7) . .
C45 O10 Mn2 135.1(7) . .
C54 O11 Mn2 141.4(8) . .
C54 O11 Mn3 87.6(5) . .
Mn2 O11 Mn3 111.8(2) . .
C54 O12 Mn3 93.4(5) . .
C67 O13 Mn2 138.4(10) . .
C67 O14 Mn3 133.8(8) . .
C76 O15 Mn6 134.6(5) . .
C76 O16 Mn5 136.4(7) . .
C89 O17 Mn5 140.1(8) . .
C89 O18 Mn4 133.9(6) . .
C98 O19 Mn1 136.3(7) . .
C98 O20 Mn2 143.2(9) . .
C111 O21 Mn6 94.4(5) . .
C111 O22 Mn5 135.6(7) . .
C111 O22 Mn6 90.3(6) . .
Mn5 O22 Mn6 112.6(2) . .
C120 O23 Mn5 132.6(6) . .
C120 O24 Mn4 130.4(7) . .
C2 S1 C5 89.8(4) . .
C9 S2 C6 92.6(5) . .
C24 S3 C27 88.4(5) . .
C28 S4 C31 90.8(4) . .
C46 S5 C49 92.3(5) . .
C53 S6 C50 91.6(4) . .
C68 S7 C71 98.1(6) . .
C75 S8 C72 90.6(6) . .
C90 S9 C93 90.0(5) . .
C94 S10 C97 91.3(5) . .
C112 S11 C115 90.3(4) . .
C119 S12 C116 91.3(5) . .
O9 Mn1 O19 89.5(3) . .
O9 Mn1 O31 112.6(4) . .
O19 Mn1 O31 91.6(4) . .
O9 Mn1 O29 89.2(3) . .
O19 Mn1 O29 176.4(3) . .
O31 Mn1 O29 85.8(4) . .
O9 Mn1 O1 150.7(2) . .
O19 Mn1 O1 94.9(3) . .
O31 Mn1 O1 96.3(3) . .
O29 Mn1 O1 87.9(3) . .
O9 Mn1 O2 92.7(2) . .
O19 Mn1 O2 96.8(3) . .
O31 Mn1 O2 153.4(3) . .
O29 Mn1 O2 86.7(3) . .
O1 Mn1 O2 57.97(19) . .
O9 Mn1 C1 122.9(3) . .
O19 Mn1 C1 101.3(3) . .
O31 Mn1 C1 122.8(4) . .
O29 Mn1 C1 82.2(4) . .
O1 Mn1 C1 27.9(2) . .
O2 Mn1 C1 30.8(2) . .
O10 Mn2 O13 90.5(3) . .
O10 Mn2 O5 177.0(3) . .
O13 Mn2 O5 89.8(2) . .
O10 Mn2 O20 89.4(3) . .
O13 Mn2 O20 176.9(3) . .
O5 Mn2 O20 90.5(3) . .
O10 Mn2 O11 89.1(3) . .
O13 Mn2 O11 96.0(3) . .
O5 Mn2 O11 87.9(2) . .
O20 Mn2 O11 87.1(2) . .
O10 Mn2 O2 92.8(3) . .
O13 Mn2 O2 85.1(3) . .
O5 Mn2 O2 90.2(2) . .
O20 Mn2 O2 91.8(2) . .
O11 Mn2 O2 177.8(3) . .
O33 Mn3 O6 86.9(5) . .
O33 Mn3 O14 178.7(6) . .
O6 Mn3 O14 92.7(5) . .
O33 Mn3 O12 84.2(5) . .
O6 Mn3 O12 151.1(3) . .
O14 Mn3 O12 96.7(4) . .
O33 Mn3 O32 91.5(5) . .
O6 Mn3 O32 112.0(4) . .
O14 Mn3 O32 87.5(4) . .
O12 Mn3 O32 95.7(3) . .
O33 Mn3 O11 89.3(5) . .
O6 Mn3 O11 93.1(2) . .
O14 Mn3 O11 91.9(4) . .
O12 Mn3 O11 59.4(2) . .
O32 Mn3 O11 154.9(3) . .
O33 Mn3 C54 85.5(5) . .
O6 Mn3 C54 122.3(3) . .
O14 Mn3 C54 95.7(4) . .
O12 Mn3 C54 29.5(3) . .
O32 Mn3 C54 125.2(4) . .
O11 Mn3 C54 29.9(2) . .
O24 Mn4 O18 93.8(3) . .
O24 Mn4 O25 108.7(3) . .
O18 Mn4 O25 88.8(3) . .
O24 Mn4 O27 87.8(3) . .
O18 Mn4 O27 174.8(3) . .
O25 Mn4 O27 86.0(3) . .
O24 Mn4 O7 151.5(2) . .
O18 Mn4 O7 94.3(3) . .
O25 Mn4 O7 98.7(3) . .
O27 Mn4 O7 86.6(3) . .
O24 Mn4 O8 94.1(2) . .
O18 Mn4 O8 94.3(3) . .
O25 Mn4 O8 156.7(3) . .
O27 Mn4 O8 90.6(3) . .
O7 Mn4 O8 58.11(19) . .
O24 Mn4 C32 123.1(3) . .
O18 Mn4 C32 98.6(3) . .
O25 Mn4 C32 126.8(3) . .
O27 Mn4 C32 84.6(3) . .
O7 Mn4 C32 28.6(2) . .
O8 Mn4 C32 30.0(2) . .
O3 Mn5 O23 178.5(3) . .
O3 Mn5 O16 90.0(2) . .
O23 Mn5 O16 89.9(2) . .
O3 Mn5 O22 91.6(2) . .
O23 Mn5 O22 89.9(2) . .
O16 Mn5 O22 93.4(2) . .
O3 Mn5 O17 92.2(2) . .
O23 Mn5 O17 87.9(2) . .
O16 Mn5 O17 177.6(3) . .
O22 Mn5 O17 87.6(2) . .
O3 Mn5 O8 87.4(2) . .
O23 Mn5 O8 91.1(2) . .
O16 Mn5 O8 85.4(2) . .
O22 Mn5 O8 178.5(2) . .
O17 Mn5 O8 93.6(2) . .
O15 Mn6 O4 94.0(3) . .
O15 Mn6 O28 87.2(3) . .
O4 Mn6 O28 109.9(3) . .
O15 Mn6 O21 95.1(3) . .
O4 Mn6 O21 149.5(3) . .
O28 Mn6 O21 99.5(3) . .
O15 Mn6 O30 173.1(3) . .
O4 Mn6 O30 91.2(3) . .
O28 Mn6 O30 86.7(4) . .
O21 Mn6 O30 82.7(3) . .
O15 Mn6 O22 96.2(3) . .
O4 Mn6 O22 90.8(2) . .
O28 Mn6 O22 158.8(3) . .
O21 Mn6 O22 59.4(2) . .
O30 Mn6 O22 88.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O27 Mn4 2.155(8) .
O29 Mn1 2.212(9) .
O30 Mn6 2.222(9) .
O33 Mn3 1.813(19) .
C82 C81 1.568(13) .
C20B C21B 1.563(13) .
C20B C19B 1.563(13) .
C21B C22B 1.568(13) .
C28 C29 1.391(10) .
C28 C27 1.459(9) .
C28 S4 1.693(7) .
C29 C30 1.363(10) .
C29 C39 1.565(12) .
C30 C31 1.317(10) .
C31 C32 1.439(11) .
C31 S4 1.723(9) .
N1 C133 1.426(12) .
N1 C135 1.506(5) .
N1 C134 1.535(9) .
O25 C133 1.204(11) .
O25 Mn4 2.139(8) .
N2 C136 1.430(13) .
N2 C138 1.535(9) .
N2 C137 1.535(9) .
O26 C136 1.201(12) .
N3 C139 1.424(12) .
N3 C141 1.526(9) .
N3 C140 1.530(9) .
O28 C139 1.212(11) .
O28 Mn6 2.119(9) .
N5 C142 1.430(13) .
N5 C143 1.528(9) .
N5 C144 1.531(9) .
O31 C142 1.188(11) .
O31 Mn1 2.136(10) .
O32 Mn3 2.305(12) .
N7 C148 1.423(13) .
N7 C149 1.535(9) .
N7 C150 1.536(9) .
O34 C148 1.206(12) .
C1 O1 1.189(10) .
C1 O2 1.303(10) .
C1 C2 1.552(11) .
C1 Mn1 2.541(8) .
C2 C3 1.330(11) .
C2 S1 1.688(8) .
C3 C4 1.478(11) .
C4 C5 1.367(12) .
C4 C11 1.473(12) .
C5 C6 1.486(10) .
C5 S1 1.720(7) .
C6 C7 1.347(12) .
C6 S2 1.742(8) .
C7 C8 1.423(13) .
C7 C17 1.536(9) .
C8 C9 1.292(13) .
C9 C10 1.504(12) .
C9 S2 1.714(8) .
C10 O3 1.227(10) .
C10 O4 1.309(10) .
C11 C12 1.522(7) .
C12 C13 1.519(7) .
C13 C14 1.514(8) .
C14 C15 1.500(9) .
C15 C16 1.509(10) .
C17 C18 1.555(9) .
C18 C19 1.558(13) .
C19 C20 1.551(13) .
C20 C21 1.552(13) .
C21 C22 1.558(13) .
C18B C19B 1.568(13) .
C23 O5 1.175(12) .
C23 O6 1.383(13) .
C23 C24 1.639(15) .
C24 C25 1.287(13) .
C24 S3 1.699(8) .
C25 C26 1.432(12) .
C26 C27 1.392(11) .
C26 C33 1.466(15) .
C27 S3 1.718(8) .
C32 O7 1.257(9) .
C32 O8 1.314(9) .
C32 Mn4 2.629(7) .
C33 C34 1.520(7) .
C34 C35 1.524(9) .
C35 C36 1.523(10) .
C36 C37 1.523(10) .
C37 C38 1.523(11) .
C39 C40 1.521(7) .
C40 C41 1.503(9) .
C41 C42 1.511(10) .
C42 C43 1.508(10) .
C43 C44 1.523(10) .
C45 O10 1.199(14) .
C45 O9 1.288(14) .
C45 C46 1.563(12) .
C48 C49 1.354(14) .
C48 C47 1.391(13) .
C48 C55 1.532(16) .
C46 C47 1.350(15) .
C46 S5 1.651(9) .
C49 C50 1.429(12) 3_554
C49 S5 1.770(9) .
C50 C51 1.360(13) .
C50 C49 1.429(12) 3_554
C50 S6 1.722(9) .
C51 C52 1.422(12) .
C51 C61 1.548(13) .
C52 C53 1.368(12) .
C53 C54 1.491(12) .
C53 S6 1.689(8) .
C54 O12 1.286(11) .
C54 O11 1.300(10) .
C54 Mn3 2.606(9) .
C55 C56 1.548(9) .
C56 C57 1.561(12) .
C57 C58 1.570(13) .
C58 C59 1.571(13) .
C59 C60 1.567(13) .
C61 C62 1.528(7) .
C62 C63 1.511(8) .
C63 C64 1.502(9) .
C64 C65 1.511(9) .
C65 C66 1.525(10) .
C67 O13 1.239(12) .
C67 O14 1.309(17) .
C67 C68 1.348(15) .
C68 C69 1.339(19) .
C68 S7 1.665(10) .
C69 C70 1.675(19) .
C70 C71 1.489(17) .
C70 C77 1.518(9) .
C71 C72 1.459(12) 8
C71 S7 1.669(11) .
C72 C73 1.278(14) .
C72 C71 1.459(12) 8_455
C72 S8 1.767(10) .
C73 C74 1.424(14) .
C73 C83 1.525(19) .
C74 C75 1.353(15) .
C75 C76 1.510(14) .
C75 S8 1.721(10) .
C76 O16 1.253(11) .
C76 O15 1.330(12) .
C77 C78 1.552(9) .
C78 C79 1.567(13) .
C79 C80 1.570(13) .
C80 C81 1.562(13) .
C83 C84 1.551(9) .
C84 C85 1.555(13) .
C85 C86 1.548(13) .
C86 C87 1.554(13) .
C87 C88 1.557(13) .
C89 O17 1.214(11) .
C89 O18 1.325(13) .
C89 C90 1.577(15) .
C90 C91 1.279(14) .
C90 S9 1.694(9) .
C91 C92 1.409(12) .
C92 C93 1.401(13) .
C92 C99 1.461(15) .
C93 C94 1.438(13) 4_565
C93 S9 1.749(11) .
C94 C95 1.431(14) .
C94 C93 1.438(13) 4_565
C94 S10 1.663(13) .
C95 C96 1.348(14) .
C95 C105 1.37(2) .
C97 C96 1.381(14) .
C97 C98 1.385(14) .
C97 S10 1.774(8) .
C98 O20 1.221(11) .
C98 O19 1.282(13) .
C99 C100 1.528(7) .
C100 C101 1.532(9) .
C101 C102 1.530(9) .
C102 C103 1.521(9) .
C103 C104 1.520(9) .
C105 C106 1.534(9) .
C106 C107 1.543(12) .
C107 C108 1.542(13) .
C108 C109 1.537(12) .
C109 C110 1.540(12) .
C111 O21 1.313(11) .
C111 O22 1.337(10) .
C111 C112 1.445(13) .
C112 C113 1.339(12) .
C112 S11 1.675(8) .
C113 C114 1.503(11) .
C115 C114 1.384(11) .
C115 C116 1.467(12) 3_455
C115 S11 1.761(10) .
C116 C117 1.276(13) .
C116 C115 1.467(12) 3_455
C116 S12 1.783(10) .
C119 C118 1.332(13) .
C119 C120 1.533(14) .
C119 S12 1.670(8) .
C120 O23 1.210(13) .
C120 O24 1.315(13) .
C121 C122 1.514(6) .
C121 C114 1.555(11) .
C122 C123 1.490(7) .
C124 C125 1.494(8) .
C124 C123 1.507(8) .
C126 C125 1.509(9) .
C128 C129 1.514(10) .
C128 C127 1.519(9) .
C129 C130 1.519(10) .
C117 C118 1.538(12) .
C117 C127 1.568(14) .
C130 C131 1.521(11) .
C131 C132 1.515(11) .
O1 Mn1 2.243(6) .
O2 Mn2 2.221(7) .
O2 Mn1 2.274(6) .
O3 Mn5 2.149(6) .
O4 Mn6 2.026(6) .
O5 Mn2 2.160(6) .
O6 Mn3 1.994(6) .
O7 Mn4 2.270(6) .
O8 Mn5 2.181(6) .
O8 Mn4 2.289(5) .
O9 Mn1 2.062(7) .
O10 Mn2 2.139(8) .
O11 Mn2 2.214(7) .
O11 Mn3 2.313(6) .
O12 Mn3 2.191(6) .
O13 Mn2 2.156(7) .
O14 Mn3 2.090(12) .
O15 Mn6 2.021(8) .
O16 Mn5 2.164(5) .
O17 Mn5 2.175(7) .
O18 Mn4 2.080(8) .
O19 Mn1 2.124(8) .
O20 Mn2 2.177(6) .
O21 Mn6 2.218(7) .
O22 Mn5 2.171(6) .
O22 Mn6 2.296(6) .
O23 Mn5 2.163(7) .
O24 Mn4 2.060(7) .
