#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200470.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_7200470
loop_
_publ_author_name
'Dai, Fangna'
'He, Haiyan'
'Xie, Aiping'
'Chu, Guodong'
'Sun, Daofeng'
'Ke, Yanxiong'
_publ_section_title
;
 Self-assembly of a novel metal--organic coordination cage (MOCC) based
 on a new flexible dicarboxylate ligand: synthesis, crystal structure
 and magnetic property
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              47
_journal_paper_doi               10.1039/b816015p
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C124 H152 Mn4 N8 O28 S8'
_chemical_formula_weight         2678.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.444(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.922(2)
_cell_length_b                   23.154(2)
_cell_length_c                   28.130(3)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.38
_cell_volume                     15323(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            90283
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         34664
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1171P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                14664
_reflns_number_total             34664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816015p.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        15323(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O19 O 0.67358(13) 0.48747(14) 0.53435(15) 0.1070(11) Uani 1 1 d . . .
O1 O 0.77686(12) 0.55946(13) 0.58640(10) 0.0873(9) Uani 1 1 d . . .
O2 O 0.86803(12) 0.58167(13) 0.59374(10) 0.0808(8) Uani 1 1 d . . .
O02 O 0.9436(2) 0.4657(2) 0.4681(2) 0.172(2) Uani 1 1 d . . .
O3 O 1.16868(12) 0.59631(11) 0.54814(9) 0.0730(8) Uani 1 1 d . . .
O03 O 0.5404(3) 0.5393(7) 0.0501(4) 0.79(2) Uani 1 1 d D . .
O4 O 1.24779(13) 0.56431(13) 0.52804(11) 0.0916(10) Uani 1 1 d . . .
O04 O 0.5378(4) 0.4875(3) 0.1376(7) 0.427(11) Uani 1 1 d . . .
O5 O 0.73812(11) 0.56278(12) 0.47262(10) 0.0777(8) Uani 1 1 d . . .
O6 O 0.81619(11) 0.57723(12) 0.44185(9) 0.0725(8) Uani 1 1 d . . .
O7 O 1.11822(15) 0.59184(13) 0.41693(10) 0.0927(10) Uani 1 1 d . . .
O8 O 1.20723(13) 0.56530(14) 0.42029(12) 0.1040(11) Uani 1 1 d . . .
O01 O 0.9389(2) 0.35423(19) 0.51280(19) 0.1447(17) Uani 1 1 d D . .
O9 O 0.76669(11) 0.57850(12) 0.04901(12) 0.0879(9) Uani 1 1 d . . .
O10 O 0.68034(11) 0.59900(11) 0.00871(10) 0.0786(8) Uani 1 1 d . . .
O11 O 0.35775(13) 0.58079(14) -0.12702(13) 0.1043(11) Uani 1 1 d . . .
O12 O 0.26535(14) 0.56442(13) -0.13579(13) 0.1008(11) Uani 1 1 d . . .
O13 O 0.72141(15) 0.56470(15) 0.13838(13) 0.1099(12) Uani 1 1 d . . .
O14 O 0.62898(14) 0.57713(13) 0.12729(13) 0.1006(11) Uani 1 1 d . . .
O15 O 0.30711(12) 0.58814(12) -0.00561(11) 0.0891(10) Uani 1 1 d . . .
O16 O 0.22331(11) 0.56043(12) -0.04556(11) 0.0823(9) Uani 1 1 d . . .
O17 O 0.85520(10) 0.51749(10) 0.51764(8) 0.0558(6) Uani 1 1 d . . .
O18 O 0.66104(10) 0.50143(8) 0.04648(9) 0.0549(6) Uani 1 1 d . . .
O20 O 0.83919(12) 0.51229(13) 0.13551(13) 0.0988(10) Uani 1 1 d . . .
Mn1 Mn 0.76132(2) 0.49996(2) 0.527683(18) 0.04703(14) Uani 1 1 d . . .
Mn2 Mn 0.88856(2) 0.42990(2) 0.51282(2) 0.05685(16) Uani 1 1 d . . .
Mn3 Mn 0.75411(2) 0.50554(2) 0.09221(2) 0.04906(15) Uani 1 1 d . . .
Mn4 Mn 0.60686(3) 0.49643(2) 0.09980(3) 0.0728(2) Uani 1 1 d D . .
S1 S 0.91957(4) 0.66205(4) 0.65751(3) 0.0648(3) Uani 1 1 d . . .
S2 S 1.15997(4) 0.66741(4) 0.62338(3) 0.0586(2) Uani 1 1 d . . .
S3 S 0.82271(4) 0.66134(4) 0.37464(4) 0.0654(3) Uani 1 1 d . . .
S4 S 1.06533(5) 0.67052(5) 0.35045(4) 0.0714(3) Uani 1 1 d . . .
S5 S 0.66137(4) 0.68281(5) -0.06045(4) 0.0746(3) Uani 1 1 d . . .
S6 S 0.40912(4) 0.66605(5) -0.16601(4) 0.0768(3) Uani 1 1 d . . .
S7 S 0.57299(4) 0.66024(5) 0.16683(4) 0.0732(3) Uani 1 1 d . . .
S8 S 0.32069(4) 0.66990(5) 0.06431(4) 0.0719(3) Uani 1 1 d . . .
C1 C 0.82260(18) 0.57936(15) 0.60932(14) 0.0630(10) Uani 1 1 d . . .
C2 C 0.82247(16) 0.59914(15) 0.66035(13) 0.0571(9) Uani 1 1 d . . .
C02 C 1.0545(6) 0.3021(7) 0.5376(5) 0.407(11) Uani 1 1 d . . .
H02A H 1.0862 0.2819 0.5288 0.611 Uiso 1 1 calc R . .
H02B H 1.0404 0.2809 0.5622 0.611 Uiso 1 1 calc R . .
H02C H 1.0666 0.3398 0.5496 0.611 Uiso 1 1 calc R . .
C3 C 0.77935(18) 0.57857(17) 0.68295(16) 0.0716(11) Uani 1 1 d . . .
H3 H 0.7506 0.5558 0.6657 0.086 Uiso 1 1 calc R . .
C03 C 1.0352(7) 0.2966(7) 0.4523(4) 0.437(12) Uani 1 1 d . . .
H03A H 1.0704 0.2759 0.4603 0.655 Uiso 1 1 calc R . .
H03B H 1.0417 0.3328 0.4375 0.655 Uiso 1 1 calc R . .
H03C H 1.0085 0.2742 0.4302 0.655 Uiso 1 1 calc R . .
C4 C 0.7786(2) 0.59164(19) 0.73114(16) 0.0808(12) Uani 1 1 d . . .
H4 H 0.7504 0.5766 0.7464 0.097 Uiso 1 1 calc R . .
C04 C 0.9381(7) 0.5061(8) 0.4400(6) 0.383(13) Uani 1 1 d . . .
C5 C 0.81933(19) 0.62637(18) 0.75556(15) 0.0732(11) Uani 1 1 d . . .
H5 H 0.8189 0.6350 0.7878 0.088 Uiso 1 1 calc R . .
C05 C 1.0069(5) 0.4692(7) 0.3933(5) 0.337(8) Uani 1 1 d . . .
H05A H 1.0145 0.4782 0.3618 0.505 Uiso 1 1 calc R . .
H05B H 0.9962 0.4293 0.3944 0.505 Uiso 1 1 calc R . .
H05C H 1.0404 0.4762 0.4171 0.505 Uiso 1 1 calc R . .
C6 C 0.86152(17) 0.64925(17) 0.73371(14) 0.0678(11) Uani 1 1 d . . .
H6 H 0.8882 0.6743 0.7509 0.081 Uiso 1 1 calc R . .
C06 C 0.9482(8) 0.5459(7) 0.3719(5) 0.414(12) Uani 1 1 d . . .
H06A H 0.9654 0.5427 0.3438 0.620 Uiso 1 1 calc R . .
H06B H 0.9591 0.5818 0.3879 0.620 Uiso 1 1 calc R . .
H06C H 0.9076 0.5446 0.3624 0.620 Uiso 1 1 calc R . .
C7 C 0.86462(15) 0.63515(15) 0.68583(13) 0.0547(9) Uani 1 1 d . . .
C07 C 0.5335(14) 0.5726(13) 0.0152(10) 0.85(4) Uani 1 1 d D . .
C8 C 0.95517(16) 0.71405(17) 0.70159(14) 0.0666(11) Uani 1 1 d . . .
H8A H 0.9282 0.7424 0.7090 0.080 Uiso 1 1 calc R . .
H8B H 0.9719 0.6945 0.7313 0.080 Uiso 1 1 calc R . .
C08 C 0.4992(5) 0.6767(6) -0.0121(6) 0.392(12) Uani 1 1 d . . .
H08A H 0.5360 0.6870 -0.0185 0.588 Uiso 1 1 calc R . .
H08B H 0.4888 0.7028 0.0113 0.588 Uiso 1 1 calc R . .
H08C H 0.4717 0.6791 -0.0415 0.588 Uiso 1 1 calc R . .
C9 C 1.00110(17) 0.74338(18) 0.67946(14) 0.0644(10) Uani 1 1 d . . .
C10 C 0.98898(19) 0.79370(19) 0.65380(15) 0.0735(12) Uani 1 1 d . . .
C010 C 0.4958(5) 0.5133(6) 0.1219(10) 0.438(17) Uani 1 1 d . . .
C11 C 1.0327(2) 0.81847(19) 0.63348(16) 0.0794(12) Uani 1 1 d . . .
H11 H 1.0250 0.8527 0.6162 0.095 Uiso 1 1 calc R . .
C011 C 0.3971(5) 0.5470(5) 0.1208(5) 0.289(7) Uani 1 1 d . . .
H01A H 0.3596 0.5307 0.1144 0.433 Uiso 1 1 calc R . .
H01B H 0.3997 0.5771 0.0978 0.433 Uiso 1 1 calc R . .
H01C H 0.4045 0.5628 0.1529 0.433 Uiso 1 1 calc R . .
C12 C 1.08569(19) 0.79547(19) 0.63758(16) 0.0747(12) Uani 1 1 d . . .
C012 C 0.4163(6) 0.4410(4) 0.1136(5) 0.374(10) Uani 1 1 d . . .
H01D H 0.3755 0.4428 0.1082 0.561 Uiso 1 1 calc R . .
H01E H 0.4299 0.4211 0.1434 0.561 Uiso 1 1 calc R . .
H01F H 0.4282 0.4207 0.0875 0.561 Uiso 1 1 calc R . .
C13 C 1.09823(16) 0.74447(18) 0.66435(13) 0.0628(10) Uani 1 1 d . . .
C14 C 1.05516(16) 0.71777(17) 0.68456(13) 0.0611(10) Uani 1 1 d . . .
C15 C 0.93049(19) 0.8220(2) 0.64639(17) 0.0935(14) Uani 1 1 d . . .
H15A H 0.9308 0.8564 0.6274 0.140 Uiso 1 1 calc R . .
H15B H 0.9213 0.8318 0.6772 0.140 Uiso 1 1 calc R . .
H15C H 0.9026 0.7957 0.6299 0.140 Uiso 1 1 calc R . .
C16 C 1.1296(2) 0.8250(2) 0.61260(19) 0.1028(16) Uani 1 1 d . . .
H16A H 1.1646 0.8036 0.6189 0.154 Uiso 1 1 calc R . .
H16B H 1.1362 0.8636 0.6248 0.154 Uiso 1 1 calc R . .
H16C H 1.1157 0.8263 0.5784 0.154 Uiso 1 1 calc R . .
C17 C 1.06698(18) 0.6616(2) 0.71098(15) 0.0836(13) Uani 1 1 d . . .
H17A H 1.1057 0.6504 0.7112 0.125 Uiso 1 1 calc R . .
H17B H 1.0418 0.6324 0.6950 0.125 Uiso 1 1 calc R . .
H17C H 1.0610 0.6660 0.7436 0.125 Uiso 1 1 calc R . .
C18 C 1.15663(16) 0.71975(18) 0.67196(14) 0.0708(11) Uani 1 1 d . . .
H18A H 1.1652 0.7007 0.7032 0.085 Uiso 1 1 calc R . .
H18B H 1.1843 0.7502 0.6713 0.085 Uiso 1 1 calc R . .
C19 C 1.23210(14) 0.64633(14) 0.63540(12) 0.0505(8) Uani 1 1 d . . .
C20 C 1.26875(16) 0.66353(16) 0.67766(13) 0.0624(10) Uani 1 1 d . . .
H20 H 1.2544 0.6857 0.7003 0.075 Uiso 1 1 calc R . .
C21 C 1.32508(18) 0.6486(2) 0.68663(16) 0.0829(13) Uani 1 1 d . . .
H21 H 1.3483 0.6605 0.7151 0.100 Uiso 1 1 calc R . .
C22 C 1.34725(19) 0.6161(2) 0.65386(17) 0.0924(15) Uani 1 1 d . . .
H22 H 1.3856 0.6064 0.6598 0.111 Uiso 1 1 calc R . .
C23 C 1.31301(18) 0.59810(18) 0.61274(16) 0.0752(12) Uani 1 1 d . . .
H23 H 1.3285 0.5757 0.5909 0.090 Uiso 1 1 calc R . .
C24 C 1.25496(15) 0.61211(15) 0.60203(12) 0.0532(9) Uani 1 1 d . . .
C25 C 1.22108(17) 0.58901(15) 0.55664(13) 0.0556(9) Uani 1 1 d . . .
C26 C 0.76415(18) 0.58020(15) 0.43973(13) 0.0594(9) Uani 1 1 d . . .
C27 C 0.72832(15) 0.60475(15) 0.39523(13) 0.0575(9) Uani 1 1 d . . .
C28 C 0.67139(18) 0.59124(19) 0.38569(16) 0.0788(12) Uani 1 1 d . . .
H28 H 0.6564 0.5692 0.4080 0.095 Uiso 1 1 calc R . .
C29 C 0.6356(2) 0.6092(2) 0.34408(18) 0.0995(16) Uani 1 1 d . . .
H29 H 0.5973 0.5992 0.3383 0.119 Uiso 1 1 calc R . .
C30 C 0.65803(19) 0.6424(2) 0.31151(16) 0.0881(14) Uani 1 1 d . . .
H30 H 0.6348 0.6544 0.2831 0.106 Uiso 1 1 calc R . .
C31 C 0.71426(17) 0.65780(17) 0.32055(14) 0.0650(10) Uani 1 1 d . . .
H31 H 0.7283 0.6809 0.2984 0.078 Uiso 1 1 calc R . .
C32 C 0.75074(15) 0.63974(15) 0.36205(13) 0.0557(9) Uani 1 1 d . . .
C33 C 0.82495(16) 0.71721(17) 0.32922(14) 0.0717(11) Uani 1 1 d . . .
H33A H 0.8181 0.7003 0.2971 0.086 Uiso 1 1 calc R . .
H33B H 0.7958 0.7460 0.3307 0.086 Uiso 1 1 calc R . .
C34 C 0.88281(17) 0.74482(18) 0.33935(14) 0.0642(10) Uani 1 1 d . . .
C35 C 0.8931(2) 0.7946(2) 0.36647(15) 0.0762(12) Uani 1 1 d . . .
C36 C 0.9455(2) 0.82095(19) 0.37224(16) 0.0814(12) Uani 1 1 d . . .
H36 H 0.9516 0.8550 0.3899 0.098 Uiso 1 1 calc R . .
C37 C 0.98884(19) 0.7981(2) 0.35256(16) 0.0773(12) Uani 1 1 d . . .
C38 C 0.98051(17) 0.74777(18) 0.32634(14) 0.0636(10) Uani 1 1 d . . .
C39 C 0.92739(17) 0.72069(17) 0.31966(13) 0.0610(10) Uani 1 1 d . . .
C40 C 0.8473(2) 0.8209(2) 0.39215(19) 0.1059(17) Uani 1 1 d . . .
H40A H 0.8132 0.7982 0.3849 0.159 Uiso 1 1 calc R . .
H40B H 0.8394 0.8597 0.3811 0.159 Uiso 1 1 calc R . .
H40C H 0.8608 0.8210 0.4264 0.159 Uiso 1 1 calc R . .
C41 C 1.0457(2) 0.8314(2) 0.3604(2) 0.1114(18) Uani 1 1 d . . .
H41A H 1.0726 0.8109 0.3452 0.167 Uiso 1 1 calc R . .
H41B H 1.0602 0.8348 0.3944 0.167 Uiso 1 1 calc R . .
H41C H 1.0396 0.8693 0.3465 0.167 Uiso 1 1 calc R . .
C42 C 0.91675(19) 0.66522(19) 0.29134(15) 0.0844(13) Uani 1 1 d . . .
H42A H 0.8782 0.6531 0.2903 0.127 Uiso 1 1 calc R . .
H42B H 0.9421 0.6359 0.3066 0.127 Uiso 1 1 calc R . .
H42C H 0.9231 0.6714 0.2590 0.127 Uiso 1 1 calc R . .
C43 C 1.02813(17) 0.72065(18) 0.30472(15) 0.0738(12) Uani 1 1 d . . .
H43A H 1.0540 0.7502 0.2973 0.089 Uiso 1 1 calc R . .
H43B H 1.0127 0.7001 0.2752 0.089 Uiso 1 1 calc R . .
C44 C 1.11684(15) 0.63804(15) 0.32104(13) 0.0586(9) Uani 1 1 d . . .
C45 C 1.11846(18) 0.64978(19) 0.27241(14) 0.0743(12) Uani 1 1 d . . .
H45 H 1.0924 0.6754 0.2552 0.089 Uiso 1 1 calc R . .
C46 C 1.1586(2) 0.6234(2) 0.24984(17) 0.0888(14) Uani 1 1 d . . .
H46 H 1.1588 0.6314 0.2175 0.107 Uiso 1 1 calc R . .
C47 C 1.1970(2) 0.5868(2) 0.27333(19) 0.0945(15) Uani 1 1 d . . .
H47 H 1.2231 0.5689 0.2574 0.113 Uiso 1 1 calc R . .
C48 C 1.1973(2) 0.57580(19) 0.32308(19) 0.0890(14) Uani 1 1 d . . .
H48 H 1.2244 0.5510 0.3400 0.107 Uiso 1 1 calc R . .
C49 C 1.15782(17) 0.60145(16) 0.34642(14) 0.0633(10) Uani 1 1 d . . .
C50 C 1.1616(2) 0.58498(16) 0.39868(15) 0.0686(11) Uani 1 1 d . . .
C51 C 0.73041(17) 0.61247(17) 0.02552(14) 0.0632(10) Uani 1 1 d . . .
C52 C 0.75002(15) 0.67272(16) 0.01689(14) 0.0625(10) Uani 1 1 d . . .
C53 C 0.79707(19) 0.6940(2) 0.04803(16) 0.0874(14) Uani 1 1 d . . .
H53 H 0.8172 0.6695 0.0712 0.105 Uiso 1 1 calc R . .
C54 C 0.8149(2) 0.7503(2) 0.04565(18) 0.111(2) Uani 1 1 d . . .
H54 H 0.8443 0.7648 0.0688 0.133 Uiso 1 1 calc R . .
C55 C 0.7887(2) 0.7845(2) 0.00858(18) 0.1033(18) Uani 1 1 d . . .
H55 H 0.8017 0.8219 0.0053 0.124 Uiso 1 1 calc R . .
C56 C 0.74335(18) 0.76368(18) -0.02380(16) 0.0851(14) Uani 1 1 d . . .
H56 H 0.7265 0.7873 -0.0491 0.102 Uiso 1 1 calc R . .
C57 C 0.72179(15) 0.70842(17) -0.02006(14) 0.0644(10) Uani 1 1 d . . .
C58 C 0.64938(17) 0.73923(18) -0.10707(14) 0.0744(12) Uani 1 1 d . . .
H58A H 0.6359 0.7744 -0.0942 0.089 Uiso 1 1 calc R . .
H58B H 0.6844 0.7477 -0.1185 0.089 Uiso 1 1 calc R . .
C59 C 0.60482(16) 0.71572(18) -0.14810(15) 0.0688(11) Uani 1 1 d . . .
C60 C 0.54641(17) 0.72821(17) -0.14982(14) 0.0682(11) Uani 1 1 d . . .
C61 C 0.50656(15) 0.70808(17) -0.18836(14) 0.0637(10) Uani 1 1 d . . .
C62 C 0.52231(16) 0.67414(17) -0.22404(14) 0.0643(10) Uani 1 1 d . . .
C63 C 0.57965(17) 0.66176(17) -0.22046(15) 0.0696(11) Uani 1 1 d . . .
H63 H 0.5908 0.6386 -0.2441 0.084 Uiso 1 1 calc R . .
C64 C 0.62074(16) 0.68194(18) -0.18386(15) 0.0672(11) Uani 1 1 d . . .
C65 C 0.5293(2) 0.7643(2) -0.10910(18) 0.1143(18) Uani 1 1 d . . .
H65A H 0.5626 0.7735 -0.0857 0.171 Uiso 1 1 calc R . .
H65B H 0.5032 0.7428 -0.0939 0.171 Uiso 1 1 calc R . .
H65C H 0.5115 0.7994 -0.1223 0.171 Uiso 1 1 calc R . .
C66 C 0.48038(18) 0.65183(19) -0.26567(16) 0.0840(13) Uani 1 1 d . . .
H66A H 0.4429 0.6640 -0.2625 0.126 Uiso 1 1 calc R . .
H66B H 0.4819 0.6104 -0.2661 0.126 Uiso 1 1 calc R . .
H66C H 0.4893 0.6667 -0.2953 0.126 Uiso 1 1 calc R . .
C67 C 0.68213(17) 0.6648(2) -0.18372(18) 0.0973(15) Uani 1 1 d . . .
H67A H 0.6841 0.6418 -0.2118 0.146 Uiso 1 1 calc R . .
H67B H 0.6963 0.6429 -0.1551 0.146 Uiso 1 1 calc R . .
H67C H 0.7048 0.6990 -0.1842 0.146 Uiso 1 1 calc R . .
C68 C 0.44429(16) 0.72477(18) -0.19306(16) 0.0764(12) Uani 1 1 d . . .
H68A H 0.4272 0.7296 -0.2268 0.092 Uiso 1 1 calc R . .
H68B H 0.4407 0.7608 -0.1763 0.092 Uiso 1 1 calc R . .
C69 C 0.33687(16) 0.68866(16) -0.17666(13) 0.0605(10) Uani 1 1 d . . .
C70 C 0.32018(17) 0.74085(18) -0.19767(15) 0.0710(11) Uani 1 1 d . . .
H70 H 0.3473 0.7646 -0.2074 0.085 Uiso 1 1 calc R . .
C71 C 0.26424(19) 0.75919(19) -0.20483(16) 0.0789(12) Uani 1 1 d . . .
H71 H 0.2543 0.7949 -0.2190 0.095 Uiso 1 1 calc R . .
C72 C 0.22387(19) 0.7250(2) -0.19110(17) 0.0843(13) Uani 1 1 d . . .
H72 H 0.1864 0.7375 -0.1950 0.101 Uiso 1 1 calc R . .
C73 C 0.23886(18) 0.6726(2) -0.17165(16) 0.0774(12) Uani 1 1 d . . .
H73 H 0.2108 0.6487 -0.1635 0.093 Uiso 1 1 calc R . .
C74 C 0.29464(16) 0.65344(16) -0.16349(13) 0.0609(10) Uani 1 1 d . . .
C75 C 0.3063(2) 0.59444(19) -0.14032(15) 0.0749(12) Uani 1 1 d . . .
C76 C 0.6797(2) 0.5942(2) 0.14177(15) 0.0748(12) Uani 1 1 d . . .
C77 C 0.68782(16) 0.65267(16) 0.16402(13) 0.0613(10) Uani 1 1 d . . .
C78 C 0.74345(18) 0.6739(2) 0.17248(15) 0.0760(12) Uani 1 1 d . . .
H78 H 0.7729 0.6510 0.1656 0.091 Uiso 1 1 calc R . .
C79 C 0.7549(2) 0.7283(2) 0.19089(17) 0.0891(14) Uani 1 1 d . . .
H79 H 0.7915 0.7433 0.1940 0.107 Uiso 1 1 calc R . .
C80 C 0.7127(2) 0.7609(2) 0.20481(18) 0.0887(14) Uani 1 1 d . . .
H80 H 0.7208 0.7969 0.2189 0.106 Uiso 1 1 calc R . .
C81 C 0.65861(17) 0.73958(17) 0.19772(16) 0.0737(12) Uani 1 1 d . . .
H81 H 0.6303 0.7619 0.2073 0.088 Uiso 1 1 calc R . .
C82 C 0.64400(15) 0.68612(16) 0.17689(13) 0.0591(9) Uani 1 1 d . . .
C83 C 0.53601(15) 0.71600(17) 0.19462(16) 0.0726(11) Uani 1 1 d . . .
H83A H 0.5535 0.7207 0.2283 0.087 Uiso 1 1 calc R . .
H83B H 0.5382 0.7526 0.1782 0.087 Uiso 1 1 calc R . .
C84 C 0.47440(15) 0.69807(17) 0.19078(15) 0.0637(10) Uani 1 1 d . . .
C85 C 0.46004(17) 0.66355(17) 0.22743(15) 0.0663(11) Uani 1 1 d . . .
C86 C 0.40260(18) 0.64988(17) 0.22465(14) 0.0694(11) Uani 1 1 d . . .
H86 H 0.3924 0.6265 0.2486 0.083 Uiso 1 1 calc R . .
C87 C 0.36037(17) 0.66926(18) 0.18832(15) 0.0689(11) Uani 1 1 d . . .
C88 C 0.37548(16) 0.70320(17) 0.15184(14) 0.0641(10) Uani 1 1 d . . .
C89 C 0.43320(17) 0.71742(17) 0.15251(14) 0.0647(10) Uani 1 1 d . . .
C90 C 0.50325(18) 0.6422(2) 0.26773(15) 0.0842(13) Uani 1 1 d . . .
H90A H 0.4852 0.6190 0.2889 0.126 Uiso 1 1 calc R . .
H90B H 0.5220 0.6744 0.2854 0.126 Uiso 1 1 calc R . .
H90C H 0.5307 0.6193 0.2552 0.126 Uiso 1 1 calc R . .
C91 C 0.29980(18) 0.6519(2) 0.18843(17) 0.0931(14) Uani 1 1 d . . .
H91A H 0.2981 0.6293 0.2167 0.140 Uiso 1 1 calc R . .
H91B H 0.2858 0.6295 0.1601 0.140 Uiso 1 1 calc R . .
H91C H 0.2768 0.6859 0.1886 0.140 Uiso 1 1 calc R . .
C92 C 0.4481(2) 0.7523(2) 0.11157(17) 0.0964(15) Uani 1 1 d . . .
H92A H 0.4141 0.7614 0.0890 0.145 Uiso 1 1 calc R . .
H92B H 0.4733 0.7304 0.0955 0.145 Uiso 1 1 calc R . .
H92C H 0.4666 0.7874 0.1240 0.145 Uiso 1 1 calc R . .
C93 C 0.32963(17) 0.72500(18) 0.11128(14) 0.0744(12) Uani 1 1 d . . .
H93A H 0.3410 0.7613 0.0988 0.089 Uiso 1 1 calc R . .
H93B H 0.2943 0.7309 0.1229 0.089 Uiso 1 1 calc R . .
C94 C 0.25703(16) 0.69036(17) 0.02619(13) 0.0646(10) Uani 1 1 d . . .
C95 C 0.23146(18) 0.74388(18) 0.03188(15) 0.0790(13) Uani 1 1 d . . .
H95 H 0.2482 0.7689 0.0563 0.095 Uiso 1 1 calc R . .
C96 C 0.1822(2) 0.7596(2) 0.00191(18) 0.111(2) Uani 1 1 d . . .
H96 H 0.1660 0.7954 0.0059 0.133 Uiso 1 1 calc R . .
C97 C 0.1566(2) 0.7231(2) -0.0340(2) 0.122(2) Uani 1 1 d . . .
H97 H 0.1226 0.7339 -0.0537 0.147 Uiso 1 1 calc R . .
C98 C 0.18058(19) 0.6714(2) -0.04096(17) 0.0971(16) Uani 1 1 d . . .
H98 H 0.1633 0.6476 -0.0660 0.117 Uiso 1 1 calc R . .
C99 C 0.23083(16) 0.65342(17) -0.01117(14) 0.0655(10) Uani 1 1 d . . .
C100 C 0.25566(18) 0.59661(17) -0.02099(15) 0.0697(11) Uani 1 1 d . . .
N01 N 1.01180(19) 0.3076(3) 0.49722(16) 0.1199(17) Uani 1 1 d D . .
N02 N 0.9656(2) 0.5015(2) 0.4024(2) 0.1128(16) Uani 1 1 d . . .
N03 N 0.5007(3) 0.6236(3) 0.00469(19) 0.155(2) Uani 1 1 d D . .
N04 N 0.4400(4) 0.5008(3) 0.1165(5) 0.243(5) Uani 1 1 d . . .
C09 C 0.4418(3) 0.5982(6) -0.0104(7) 0.465(15) Uani 1 1 d . . .
H09A H 0.4394 0.5624 0.0063 0.697 Uiso 1 1 calc R . .
H09B H 0.4348 0.5912 -0.0447 0.697 Uiso 1 1 calc R . .
H09C H 0.4141 0.6247 -0.0026 0.697 Uiso 1 1 calc R . .
C01 C 0.9662(4) 0.3318(5) 0.4958(5) 0.238(6) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C1 O1 Mn1 130.5(3) . . ?
C04 O02 Mn2 132.3(10) . . ?
C25 O3 Mn2 127.5(2) . 3_766 ?
C07 O03 Mn4 141.1(18) . . ?
C25 O4 Mn1 142.2(3) . 3_766 ?
C010 O04 Mn4 116.6(15) . . ?
C26 O5 Mn1 130.6(2) . . ?
C50 O7 Mn2 125.1(3) . 3_766 ?
C50 O8 Mn1 139.9(3) . 3_766 ?
C01 O01 Mn2 146.2(9) . . ?
C51 O9 Mn3 129.5(2) . . ?
C75 O11 Mn4 129.8(3) . 3_665 ?
C75 O12 Mn3 138.7(3) . 3_665 ?
C76 O13 Mn3 143.0(3) . . ?
C76 O14 Mn4 124.7(3) . . ?
C100 O16 Mn3 127.7(3) . 3_665 ?
Mn2 O17 Mn1 102.37(9) . . ?
Mn4 O18 Mn3 104.45(10) . . ?
O5 Mn1 O1 96.21(12) . . ?
O5 Mn1 O8 173.69(12) . 3_766 ?
O1 Mn1 O8 86.35(15) . 3_766 ?
O5 Mn1 O4 87.92(13) . 3_766 ?
O1 Mn1 O4 174.77(12) . 3_766 ?
O8 Mn1 O4 89.22(14) 3_766 3_766 ?
O5 Mn1 O19 91.46(13) . . ?
O1 Mn1 O19 93.15(13) . . ?
O8 Mn1 O19 94.17(14) 3_766 . ?
O4 Mn1 O19 89.94(13) 3_766 . ?
O5 Mn1 O17 85.59(9) . . ?
O1 Mn1 O17 86.86(9) . . ?
O8 Mn1 O17 88.80(11) 3_766 . ?
O4 Mn1 O17 90.27(10) 3_766 . ?
O19 Mn1 O17 177.03(12) . . ?
O7 Mn2 O3 124.11(13) 3_766 3_766 ?
O7 Mn2 O01 86.69(17) 3_766 . ?
O3 Mn2 O01 92.73(16) 3_766 . ?
O7 Mn2 O02 144.6(2) 3_766 . ?
O3 Mn2 O02 90.64(18) 3_766 . ?
O01 Mn2 O02 84.9(2) . . ?
O7 Mn2 O17 94.21(11) 3_766 . ?
O3 Mn2 O17 97.37(10) 3_766 . ?
O01 Mn2 O17 167.10(15) . . ?
O02 Mn2 O17 86.99(16) . . ?
O13 Mn3 O12 89.73(17) . 3_665 ?
O13 Mn3 O9 86.75(14) . . ?
O12 Mn3 O9 175.13(12) 3_665 . ?
O13 Mn3 O16 172.31(13) . 3_665 ?
O12 Mn3 O16 85.20(13) 3_665 3_665 ?
O9 Mn3 O16 97.95(14) . 3_665 ?
O13 Mn3 O20 91.26(13) . . ?
O12 Mn3 O20 90.71(12) 3_665 . ?
O9 Mn3 O20 92.74(12) . . ?
O16 Mn3 O20 94.57(11) 3_665 . ?
O13 Mn3 O18 86.78(11) . . ?
O12 Mn3 O18 90.00(10) 3_665 . ?
O9 Mn3 O18 86.45(9) . . ?
O16 Mn3 O18 87.44(9) 3_665 . ?
O20 Mn3 O18 177.92(10) . . ?
O14 Mn4 O11 125.99(17) . 3_665 ?
O14 Mn4 O04 94.1(3) . . ?
O11 Mn4 O04 91.9(2) 3_665 . ?
O14 Mn4 O18 93.82(11) . . ?
O11 Mn4 O18 92.68(11) 3_665 . ?
O04 Mn4 O18 166.1(5) . . ?
O14 Mn4 O03 86.3(4) . . ?
O11 Mn4 O03 147.4(4) 3_665 . ?
O04 Mn4 O03 79.7(5) . . ?
O18 Mn4 O03 89.4(3) . . ?
C7 S1 C8 102.69(17) . . ?
C19 S2 C18 102.27(16) . . ?
C32 S3 C33 102.21(17) . . ?
C44 S4 C43 103.33(18) . . ?
C57 S5 C58 102.92(17) . . ?
C69 S6 C68 102.50(18) . . ?
C82 S7 C83 102.58(17) . . ?
C94 S8 C93 103.18(17) . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 116.7(4) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 117.5(3) . . ?
C7 C2 C1 122.8(4) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C4 C3 119.3(4) . . ?
O02 C04 N02 116.0(18) . . ?
C4 C5 C6 121.4(4) . . ?
C5 C6 C7 120.6(4) . . ?
C6 C7 C2 118.2(4) . . ?
C6 C7 S1 121.6(3) . . ?
C2 C7 S1 120.2(3) . . ?
O03 C07 N03 132.4(16) . . ?
C9 C8 S1 107.5(2) . . ?
C10 C9 C14 120.9(4) . . ?
C10 C9 C8 119.7(4) . . ?
C14 C9 C8 119.4(4) . . ?
C9 C10 C11 117.3(4) . . ?
C9 C10 C15 122.5(4) . . ?
C11 C10 C15 120.1(4) . . ?
O04 C010 N04 133.7(17) . . ?
C12 C11 C10 123.9(4) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 C16 119.6(5) . . ?
C13 C12 C16 121.7(4) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C18 120.3(4) . . ?
C14 C13 C18 120.6(4) . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 C17 120.2(4) . . ?
C13 C14 C17 119.7(4) . . ?
C13 C18 S2 108.2(2) . . ?
C20 C19 C24 117.7(3) . . ?
C20 C19 S2 121.6(3) . . ?
C24 C19 S2 120.7(2) . . ?
C21 C20 C19 121.9(4) . . ?
C22 C21 C20 120.2(4) . . ?
C23 C22 C21 119.7(4) . . ?
C22 C23 C24 122.2(4) . . ?
C23 C24 C19 118.3(3) . . ?
C23 C24 C25 117.8(3) . . ?
C19 C24 C25 123.9(3) . . ?
O3 C25 O4 123.5(3) . . ?
O3 C25 C24 119.4(3) . . ?
O4 C25 C24 117.1(3) . . ?
O6 C26 O5 124.7(3) . . ?
O6 C26 C27 118.7(3) . . ?
O5 C26 C27 116.6(3) . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 C26 118.3(3) . . ?
C32 C27 C26 122.9(3) . . ?
C27 C28 C29 122.4(4) . . ?
C30 C29 C28 118.4(4) . . ?
C31 C30 C29 120.7(4) . . ?
C30 C31 C32 121.5(4) . . ?
C31 C32 C27 118.2(3) . . ?
C31 C32 S3 121.6(3) . . ?
C27 C32 S3 120.2(3) . . ?
C34 C33 S3 108.1(2) . . ?
C35 C34 C39 118.6(4) . . ?
C35 C34 C33 121.7(4) . . ?
C39 C34 C33 119.7(4) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 C40 118.6(5) . . ?
C34 C35 C40 121.2(4) . . ?
C37 C36 C35 121.5(5) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 C41 117.4(5) . . ?
C38 C37 C41 122.6(5) . . ?
C37 C38 C39 119.5(4) . . ?
C37 C38 C43 121.2(4) . . ?
C39 C38 C43 119.3(4) . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 C42 121.0(4) . . ?
C34 C39 C42 118.7(4) . . ?
C38 C43 S4 106.5(2) . . ?
C49 C44 C45 118.5(4) . . ?
C49 C44 S4 120.3(3) . . ?
C45 C44 S4 121.2(3) . . ?
C46 C45 C44 120.4(4) . . ?
C47 C46 C45 121.7(4) . . ?
C46 C47 C48 118.9(5) . . ?
C49 C48 C47 120.6(4) . . ?
C48 C49 C44 119.9(4) . . ?
C48 C49 C50 115.5(4) . . ?
C44 C49 C50 124.6(4) . . ?
O8 C50 O7 124.8(4) . . ?
O8 C50 C49 117.7(4) . . ?
O7 C50 C49 117.5(4) . . ?
O10 C51 O9 124.4(3) . . ?
O10 C51 C52 118.5(3) . . ?
O9 C51 C52 117.1(3) . . ?
C53 C52 C57 119.1(3) . . ?
C53 C52 C51 117.9(3) . . ?
C57 C52 C51 122.9(3) . . ?
C54 C53 C52 122.0(4) . . ?
C55 C54 C53 118.8(4) . . ?
C54 C55 C56 120.1(4) . . ?
C55 C56 C57 122.2(4) . . ?
C56 C57 C52 117.6(3) . . ?
C56 C57 S5 122.0(3) . . ?
C52 C57 S5 120.4(3) . . ?
C59 C58 S5 106.5(3) . . ?
C64 C59 C60 119.4(4) . . ?
C64 C59 C58 120.4(4) . . ?
C60 C59 C58 120.2(4) . . ?
C61 C60 C59 119.4(4) . . ?
C61 C60 C65 121.9(4) . . ?
C59 C60 C65 118.7(4) . . ?
C62 C61 C60 121.3(4) . . ?
C62 C61 C68 118.3(4) . . ?
C60 C61 C68 120.4(4) . . ?
C61 C62 C63 117.5(4) . . ?
C61 C62 C66 122.4(4) . . ?
C63 C62 C66 120.1(4) . . ?
C64 C63 C62 123.3(4) . . ?
C63 C64 C59 119.0(4) . . ?
C63 C64 C67 118.3(4) . . ?
C59 C64 C67 122.7(4) . . ?
C61 C68 S6 106.9(3) . . ?
C70 C69 C74 117.4(4) . . ?
C70 C69 S6 122.0(3) . . ?
C74 C69 S6 120.7(3) . . ?
C69 C70 C71 122.1(4) . . ?
C72 C71 C70 119.9(4) . . ?
C73 C72 C71 119.2(4) . . ?
C72 C73 C74 122.1(4) . . ?
C73 C74 C69 119.3(4) . . ?
C73 C74 C75 117.2(4) . . ?
C69 C74 C75 123.5(4) . . ?
O12 C75 O11 125.6(4) . . ?
O12 C75 C74 117.8(4) . . ?
O11 C75 C74 116.6(4) . . ?
O13 C76 O14 123.0(4) . . ?
O13 C76 C77 119.5(4) . . ?
O14 C76 C77 117.4(4) . . ?
C78 C77 C82 119.6(4) . . ?
C78 C77 C76 116.0(4) . . ?
C82 C77 C76 124.3(4) . . ?
C79 C78 C77 120.4(4) . . ?
C78 C79 C80 120.3(4) . . ?
C81 C80 C79 119.2(4) . . ?
C80 C81 C82 122.9(4) . . ?
C81 C82 C77 117.3(3) . . ?
C81 C82 S7 121.9(3) . . ?
C77 C82 S7 120.7(3) . . ?
C84 C83 S7 108.5(3) . . ?
C89 C84 C85 121.3(4) . . ?
C89 C84 C83 120.6(4) . . ?
C85 C84 C83 118.1(4) . . ?
C84 C85 C86 117.4(4) . . ?
C84 C85 C90 121.8(4) . . ?
C86 C85 C90 120.8(4) . . ?
C87 C86 C85 123.3(4) . . ?
C86 C87 C88 118.6(4) . . ?
C86 C87 C91 119.3(4) . . ?
C88 C87 C91 122.1(4) . . ?
C87 C88 C89 120.3(4) . . ?
C87 C88 C93 119.5(4) . . ?
C89 C88 C93 120.2(4) . . ?
C84 C89 C88 119.1(4) . . ?
C84 C89 C92 122.1(4) . . ?
C88 C89 C92 118.8(4) . . ?
C88 C93 S8 106.6(3) . . ?
C95 C94 C99 118.4(3) . . ?
C95 C94 S8 121.0(3) . . ?
C99 C94 S8 120.6(3) . . ?
C96 C95 C94 120.6(4) . . ?
C95 C96 C97 120.6(4) . . ?
C98 C97 C96 120.2(4) . . ?
C97 C98 C99 121.2(4) . . ?
C98 C99 C94 118.9(3) . . ?
C98 C99 C100 118.7(3) . . ?
C94 C99 C100 122.4(3) . . ?
O15 C100 O16 123.9(3) . . ?
O15 C100 C99 118.5(3) . . ?
O16 C100 C99 117.6(4) . . ?
C01 N01 C02 126.1(10) . . ?
C01 N01 C03 121.3(10) . . ?
C02 N01 C03 110.0(11) . . ?
C05 N02 C04 134.0(10) . . ?
C05 N02 C06 118.1(10) . . ?
C04 N02 C06 107.4(10) . . ?
C08 N03 C07 146.1(15) . . ?
C08 N03 C09 107.4(8) . . ?
C07 N03 C09 100.7(19) . . ?
C010 N04 C012 124.4(10) . . ?
C010 N04 C011 121.0(10) . . ?
C012 N04 C011 113.9(11) . . ?
O01 C01 N01 149.7(14) . . ?
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
O19 Mn1 2.160(3) . ?
O1 C1 1.253(4) . ?
O1 Mn1 2.131(3) . ?
O2 C1 1.245(4) . ?
O02 C04 1.215(11) . ?
O02 Mn2 2.146(5) . ?
O3 C25 1.244(4) . ?
O3 Mn2 2.081(2) 3_766 ?
O03 C07 1.237(18) . ?
O03 Mn4 2.158(10) . ?
O4 C25 1.253(4) . ?
O4 Mn1 2.144(3) 3_766 ?
O04 C010 1.185(17) . ?
O04 Mn4 2.131(8) . ?
O5 C26 1.271(4) . ?
O5 Mn1 2.124(3) . ?
O6 C26 1.237(4) . ?
O7 C50 1.248(5) . ?
O7 Mn2 2.074(3) 3_766 ?
O8 C50 1.236(5) . ?
O8 Mn1 2.143(3) 3_766 ?
O01 C01 1.018(8) . ?
O01 Mn2 2.126(4) . ?
O9 C51 1.265(4) . ?
O9 Mn3 2.134(3) . ?
O10 C51 1.245(4) . ?
O11 C75 1.259(5) . ?
O11 Mn4 2.065(3) 3_665 ?
O12 C75 1.227(5) . ?
O12 Mn3 2.133(3) 3_665 ?
O13 C76 1.226(5) . ?
O13 Mn3 2.132(3) . ?
O14 C76 1.271(5) . ?
O14 Mn4 2.055(3) . ?
O15 C100 1.244(4) . ?
O16 C100 1.259(4) . ?
O16 Mn3 2.146(3) 3_665 ?
O17 Mn2 2.193(2) . ?
O17 Mn1 2.349(2) . ?
O18 Mn4 2.156(3) . ?
O18 Mn3 2.363(2) . ?
O20 Mn3 2.180(3) . ?
Mn1 O8 2.143(3) 3_766 ?
Mn1 O4 2.144(3) 3_766 ?
Mn2 O7 2.074(3) 3_766 ?
Mn2 O3 2.081(2) 3_766 ?
Mn3 O12 2.133(3) 3_665 ?
Mn3 O16 2.146(3) 3_665 ?
Mn4 O11 2.065(3) 3_665 ?
S1 C7 1.769(4) . ?
S1 C8 1.825(3) . ?
S2 C19 1.766(3) . ?
S2 C18 1.839(3) . ?
S3 C32 1.766(4) . ?
S3 C33 1.826(4) . ?
S4 C44 1.771(4) . ?
S4 C43 1.838(3) . ?
S5 C57 1.771(4) . ?
S5 C58 1.836(4) . ?
S6 C69 1.779(4) . ?
S6 C68 1.835(4) . ?
S7 C82 1.775(4) . ?
S7 C83 1.820(4) . ?
S8 C94 1.761(4) . ?
S8 C93 1.821(4) . ?
C1 C2 1.507(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.401(5) . ?
C02 N01 1.389(10) . ?
C3 C4 1.392(5) . ?
C03 N01 1.494(10) . ?
C4 C5 1.350(6) . ?
C04 N02 1.348(19) . ?
C5 C6 1.379(5) . ?
C05 N02 1.301(10) . ?
C6 C7 1.401(5) . ?
C06 N02 1.355(11) . ?
C07 N03 1.419(13) . ?
C8 C9 1.518(5) . ?
C08 N03 1.315(12) . ?
C9 C10 1.374(6) . ?
C9 C14 1.406(5) . ?
C10 C11 1.402(6) . ?
C10 C15 1.525(6) . ?
C010 N04 1.345(12) . ?
C11 C12 1.361(6) . ?
C011 N04 1.504(10) . ?
C12 C13 1.403(6) . ?
C12 C16 1.527(6) . ?
C012 N04 1.493(10) . ?
C13 C14 1.407(5) . ?
C13 C18 1.489(5) . ?
C14 C17 1.499(6) . ?
C19 C20 1.401(4) . ?
C19 C24 1.412(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.369(6) . ?
C22 C23 1.356(6) . ?
C23 C24 1.405(5) . ?
C24 C25 1.482(5) . ?
C26 C27 1.495(5) . ?
C27 C28 1.376(5) . ?
C27 C32 1.413(5) . ?
C28 C29 1.383(6) . ?
C29 C30 1.376(6) . ?
C30 C31 1.370(5) . ?
C31 C32 1.389(5) . ?
C33 C34 1.504(5) . ?
C34 C35 1.380(6) . ?
C34 C39 1.404(5) . ?
C35 C36 1.378(6) . ?
C35 C40 1.542(6) . ?
C36 C37 1.367(6) . ?
C37 C38 1.374(6) . ?
C37 C41 1.544(6) . ?
C38 C39 1.399(5) . ?
C38 C43 1.521(5) . ?
C39 C42 1.508(5) . ?
C44 C49 1.391(5) . ?
C44 C45 1.402(5) . ?
C45 C46 1.385(6) . ?
C46 C47 1.332(6) . ?
C47 C48 1.421(6) . ?
C48 C49 1.379(6) . ?
C49 C50 1.506(5) . ?
C51 C52 1.505(5) . ?
C52 C53 1.385(5) . ?
C52 C57 1.402(5) . ?
C53 C54 1.377(6) . ?
C54 C55 1.368(6) . ?
C55 C56 1.371(5) . ?
C56 C57 1.391(5) . ?
C58 C59 1.523(5) . ?
C59 C64 1.381(6) . ?
C59 C60 1.419(5) . ?
C60 C61 1.388(5) . ?
C60 C65 1.533(6) . ?
C61 C62 1.380(5) . ?
C61 C68 1.521(5) . ?
C62 C63 1.387(5) . ?
C62 C66 1.489(5) . ?
C63 C64 1.370(5) . ?
C64 C67 1.520(5) . ?
C69 C70 1.372(5) . ?
C69 C74 1.400(5) . ?
C70 C71 1.384(5) . ?
C71 C72 1.358(6) . ?
C72 C73 1.352(5) . ?
C73 C74 1.386(5) . ?
C74 C75 1.518(5) . ?
C76 C77 1.490(5) . ?
C77 C78 1.398(5) . ?
C77 C82 1.402(5) . ?
C78 C79 1.371(6) . ?
C79 C80 1.373(6) . ?
C80 C81 1.364(5) . ?
C81 C82 1.387(5) . ?
C83 C84 1.516(5) . ?
C84 C89 1.395(5) . ?
C84 C85 1.396(5) . ?
C85 C86 1.398(5) . ?
C85 C90 1.474(5) . ?
C86 C87 1.375(5) . ?
C87 C88 1.391(6) . ?
C87 C91 1.504(6) . ?
C88 C89 1.416(5) . ?
C88 C93 1.519(5) . ?
C89 C92 1.502(6) . ?
C94 C95 1.404(5) . ?
C94 C99 1.411(5) . ?
C95 C96 1.368(5) . ?
C96 C97 1.375(6) . ?
C97 C98 1.356(6) . ?
C98 C99 1.399(5) . ?
C99 C100 1.490(5) . ?
N01 C01 1.221(8) . ?
N03 C09 1.513(9) . ?
