#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308796.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_4308796
loop_
_publ_author_name
'Evan M. Rumberger'
'Sonali J. Shah'
'Christopher C. Beedle'
'Lev N. Zakharov'
'Arnold L. Rheingold'
'David N. Hendrickson'
_publ_section_title
;
Wheel-Shaped [Mn12] Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2742
_journal_page_last               2752
_journal_paper_doi               10.1021/ic048316l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C72 H136 Mn12 N10 O44'
_chemical_formula_weight         2505.18
_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                107.290(2)
_cell_angle_beta                 109.195(2)
_cell_angle_gamma                99.309(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1038(17)
_cell_length_b                   13.2726(18)
_cell_length_c                   17.265(2)
_cell_measurement_reflns_used    6952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.39
_cell_volume                     2593.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21928
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+2.0639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                9406
_reflns_number_total             11460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048316lsi20041123_074900.cif
_cod_data_source_block           hen104a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_cell_volume        2593.1(6)
_cod_database_code               4308796
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 1.06413(3) 0.79708(3) 0.18707(2) 0.01875(9) Uani 1 1 d . . .
Mn2 Mn 0.81004(3) 0.73072(3) 0.17073(2) 0.01713(9) Uani 1 1 d . . .
Mn3 Mn 0.75158(3) 0.64285(3) 0.30815(2) 0.01794(9) Uani 1 1 d . . .
Mn4 Mn 0.78297(3) 0.67285(3) 0.50448(2) 0.01741(9) Uani 1 1 d . . .
Mn5 Mn 0.64573(3) 0.79767(3) 0.59889(2) 0.01945(9) Uani 1 1 d . . .
Mn6 Mn 0.68821(3) 1.01122(3) 0.76665(2) 0.01719(9) Uani 1 1 d . . .
O1 O 0.95707(14) 0.69974(15) 0.04641(11) 0.0231(4) Uani 1 1 d . . .
O2 O 0.78265(14) 0.65962(14) 0.04422(11) 0.0208(4) Uani 1 1 d . . .
O3 O 0.91887(14) 0.85763(14) 0.18327(11) 0.0194(3) Uani 1 1 d . . .
O4 O 0.81620(15) 0.79216(14) 0.28725(11) 0.0199(4) Uani 1 1 d . . .
O5 O 0.96038(14) 0.67525(14) 0.21624(11) 0.0201(4) Uani 1 1 d . . .
O6 O 0.91020(15) 0.60420(15) 0.30502(12) 0.0231(4) Uani 1 1 d . . .
O7 O 0.69666(14) 0.61433(14) 0.16126(11) 0.0205(4) Uani 1 1 d . . .
O8 O 0.75580(14) 0.55575(14) 0.39969(11) 0.0207(4) Uani 1 1 d . . .
O9 O 0.59991(15) 0.69207(14) 0.32075(11) 0.0220(4) Uani 1 1 d . . .
O10 O 0.62331(14) 0.72239(14) 0.46055(11) 0.0202(4) Uani 1 1 d . . .
O11 O 0.83992(14) 0.75954(14) 0.44920(11) 0.0209(4) Uani 1 1 d . . .
O12 O 0.80910(14) 0.79449(14) 0.60928(11) 0.0213(4) Uani 1 1 d . . .
O13 O 0.72909(15) 0.56639(14) 0.54975(11) 0.0221(4) Uani 1 1 d . . .
O14 O 0.60632(15) 0.63346(14) 0.59923(12) 0.0243(4) Uani 1 1 d . . .
O15 O 0.70069(15) 0.98182(14) 0.63959(11) 0.0217(4) Uani 1 1 d . . .
O16 O 0.84206(16) 1.12774(15) 0.67479(12) 0.0264(4) Uani 1 1 d . . .
O17 O 0.69426(15) 0.86339(14) 0.74183(11) 0.0203(4) Uani 1 1 d . . .
O18 O 0.84652(14) 1.07410(14) 0.83768(11) 0.0204(4) Uani 1 1 d . . .
O19 O 0.66247(14) 1.15474(14) 0.80041(12) 0.0226(4) Uani 1 1 d . . .
O20 O 0.81461(15) 1.29256(14) 0.83552(12) 0.0231(4) Uani 1 1 d . . .
O21 O 0.48269(15) 0.81441(15) 0.58303(12) 0.0258(4) Uani 1 1 d . . .
O22 O 0.52180(15) 0.95814(14) 0.70774(12) 0.0233(4) Uani 1 1 d . . .
N1 N 0.69692(18) 0.84427(17) 0.14598(13) 0.0207(4) Uani 1 1 d . . .
N2 N 0.64022(18) 0.45326(17) 0.22005(13) 0.0205(4) Uani 1 1 d . . .
N3 N 0.97234(18) 0.7063(2) 0.58512(14) 0.0268(5) Uani 1 1 d . . .
N4 N 0.69029(18) 0.98880(18) 0.89614(14) 0.0232(5) Uani 1 1 d . . .
C1 C 0.8523(2) 0.6661(2) 0.00714(16) 0.0206(5) Uani 1 1 d . . .
C2 C 0.8023(2) 0.6290(3) -0.09228(17) 0.0300(6) Uani 1 1 d . . .
H2A H 0.8632 0.6378 -0.1131 0.045 Uiso 1 1 calc R . .
H2B H 0.7533 0.6738 -0.1099 0.045 Uiso 1 1 calc R . .
H2C H 0.7581 0.5514 -0.1185 0.045 Uiso 1 1 calc R . .
C3 C 0.8720(2) 0.9156(2) 0.13131(16) 0.0218(5) Uani 1 1 d . . .
H3A H 0.8477 0.8703 0.0679 0.026 Uiso 1 1 calc R . .
H3B H 0.9295 0.9844 0.1459 0.026 Uiso 1 1 calc R . .
C4 C 0.7709(2) 0.9433(2) 0.14874(17) 0.0231(5) Uani 1 1 d . . .
H4A H 0.7975 1.0031 0.2075 0.028 Uiso 1 1 calc R . .
H4B H 0.7281 0.9692 0.1034 0.028 Uiso 1 1 calc R . .
C5 C 0.6678(2) 0.8660(2) 0.22382(17) 0.0243(5) Uani 1 1 d . . .
H5A H 0.6062 0.8030 0.2135 0.029 Uiso 1 1 calc R . .
H5B H 0.6416 0.9328 0.2340 0.029 Uiso 1 1 calc R . .
C6 C 0.7719(2) 0.8824(2) 0.30420(17) 0.0246(5) Uani 1 1 d . . .
H6A H 0.8297 0.9509 0.3188 0.030 Uiso 1 1 calc R . .
H6B H 0.7517 0.8901 0.3557 0.030 Uiso 1 1 calc R . .
C7 C 0.5977(2) 0.7894(2) 0.06258(17) 0.0253(5) Uani 1 1 d . . .
H7A H 0.5519 0.8399 0.0544 0.038 Uiso 1 1 calc R . .
H7B H 0.5528 0.7237 0.0639 0.038 Uiso 1 1 calc R . .
H7C H 0.6217 0.7677 0.0135 0.038 Uiso 1 1 calc R . .
C8 C 0.9809(2) 0.6350(2) 0.27687(16) 0.0199(5) Uani 1 1 d . . .
C9 C 1.0978(2) 0.6230(2) 0.31457(19) 0.0285(6) Uani 1 1 d . . .
H9A H 1.1028 0.5914 0.3598 0.043 Uiso 1 1 calc R . .
H9B H 1.1535 0.6955 0.3412 0.043 Uiso 1 1 calc R . .
H9C H 1.1128 0.5742 0.2671 0.043 Uiso 1 1 calc R . .
C10 C 0.6490(2) 0.5064(2) 0.09712(16) 0.0246(5) Uani 1 1 d . . .
H10A H 0.6842 0.4968 0.0538 0.029 Uiso 1 1 calc R . .
H10B H 0.5671 0.4932 0.0650 0.029 Uiso 1 1 calc R . .
C11 C 0.6682(2) 0.4242(2) 0.14246(17) 0.0272(6) Uani 1 1 d . . .
H11A H 0.6206 0.3492 0.1003 0.033 Uiso 1 1 calc R . .
H11B H 0.7481 0.4240 0.1608 0.033 Uiso 1 1 calc R . .
C12 C 0.6781(3) 0.3896(2) 0.27453(18) 0.0294(6) Uani 1 1 d . . .
H12A H 0.7527 0.3816 0.2768 0.035 Uiso 1 1 calc R . .
H12B H 0.6241 0.3150 0.2476 0.035 Uiso 1 1 calc R . .
C13 C 0.6867(2) 0.4470(2) 0.36853(17) 0.0258(6) Uani 1 1 d . . .
H13A H 0.6110 0.4471 0.3680 0.031 Uiso 1 1 calc R . .
H13B H 0.7206 0.4085 0.4070 0.031 Uiso 1 1 calc R . .
C14 C 0.5187(2) 0.4400(2) 0.19421(19) 0.0307(6) Uani 1 1 d . . .
H14A H 0.4766 0.3623 0.1587 0.046 Uiso 1 1 calc R . .
H14B H 0.4954 0.4848 0.1593 0.046 Uiso 1 1 calc R . .
H14C H 0.5029 0.4640 0.2474 0.046 Uiso 1 1 calc R . .
C15 C 0.5766(2) 0.7310(2) 0.38583(16) 0.0195(5) Uani 1 1 d . . .
C16 C 0.4869(2) 0.7904(2) 0.37695(18) 0.0302(6) Uani 1 1 d . . .
H16A H 0.4580 0.7918 0.3173 0.045 Uiso 1 1 calc R . .
H16B H 0.5195 0.8661 0.4208 0.045 Uiso 1 1 calc R . .
H16C H 0.4250 0.7520 0.3870 0.045 Uiso 1 1 calc R . .
C17 C 0.9574(2) 0.8099(3) 0.48753(18) 0.0313(6) Uani 1 1 d . . .
H17A H 0.9756 0.8823 0.5349 0.038 Uiso 1 1 calc R . .
H17B H 0.9824 0.8224 0.4421 0.038 Uiso 1 1 calc R . .
C18 C 1.0195(2) 0.7371(3) 0.52602(19) 0.0345(7) Uani 1 1 d . . .
H18A H 1.0119 0.6699 0.4775 0.041 Uiso 1 1 calc R . .
H18B H 1.1007 0.7772 0.5596 0.041 Uiso 1 1 calc R . .
C19 C 1.0017(2) 0.8005(3) 0.66922(17) 0.0305(6) Uani 1 1 d . . .
H19A H 1.0308 0.8706 0.6639 0.037 Uiso 1 1 calc R . .
H19B H 1.0611 0.7928 0.7185 0.037 Uiso 1 1 calc R . .
C20 C 0.8964(2) 0.8006(2) 0.68752(17) 0.0271(6) Uani 1 1 d . . .
H20A H 0.8746 0.7367 0.7030 0.033 Uiso 1 1 calc R . .
H20B H 0.9100 0.8689 0.7376 0.033 Uiso 1 1 calc R . .
C21 C 1.0010(3) 0.6106(3) 0.6015(2) 0.0395(7) Uani 1 1 d . . .
H21A H 1.0824 0.6300 0.6359 0.059 Uiso 1 1 calc R . .
H21B H 0.9798 0.5501 0.5449 0.059 Uiso 1 1 calc R . .
H21C H 0.9601 0.5876 0.6346 0.059 Uiso 1 1 calc R . .
C22 C 0.6567(2) 0.5629(2) 0.58444(16) 0.0214(5) Uani 1 1 d . . .
C23 C 0.6332(2) 0.4647(2) 0.6088(2) 0.0292(6) Uani 1 1 d . . .
H23A H 0.5769 0.4695 0.6345 0.044 Uiso 1 1 calc R . .
H23B H 0.7030 0.4633 0.6521 0.044 Uiso 1 1 calc R . .
H23C H 0.6043 0.3972 0.5557 0.044 Uiso 1 1 calc R . .
C24 C 0.7709(2) 1.0397(2) 0.62109(16) 0.0213(5) Uani 1 1 d . . .
C25 C 0.7635(3) 0.9973(2) 0.52804(18) 0.0314(6) Uani 1 1 d . . .
H25A H 0.8210 1.0481 0.5222 0.047 Uiso 1 1 calc R . .
H25B H 0.6885 0.9917 0.4870 0.047 Uiso 1 1 calc R . .
H25C H 0.7760 0.9244 0.5142 0.047 Uiso 1 1 calc R . .
C26 C 0.6414(2) 0.8061(2) 0.78197(17) 0.0262(6) Uani 1 1 d . . .
H26A H 0.6551 0.7330 0.7713 0.031 Uiso 1 1 calc R . .
H26B H 0.5589 0.7948 0.7559 0.031 Uiso 1 1 calc R . .
C27 C 0.6887(3) 0.8725(2) 0.88059(18) 0.0286(6) Uani 1 1 d . . .
H27A H 0.6416 0.8415 0.9073 0.034 Uiso 1 1 calc R . .
H27B H 0.7663 0.8686 0.9089 0.034 Uiso 1 1 calc R . .
C28 C 0.8003(2) 1.0669(2) 0.96059(17) 0.0268(6) Uani 1 1 d . . .
H28A H 0.8255 1.0492 1.0144 0.032 Uiso 1 1 calc R . .
H28B H 0.7935 1.1428 0.9780 0.032 Uiso 1 1 calc R . .
C29 C 0.8863(2) 1.0596(2) 0.91921(18) 0.0276(6) Uani 1 1 d . . .
H29A H 0.9584 1.1169 0.9601 0.033 Uiso 1 1 calc R . .
H29B H 0.9006 0.9867 0.9093 0.033 Uiso 1 1 calc R . .
C30 C 0.5972(3) 1.0158(3) 0.9187(2) 0.0347(7) Uani 1 1 d . . .
H30A H 0.6028 1.0047 0.9735 0.052 Uiso 1 1 calc R . .
H30B H 0.5252 0.9678 0.8706 0.052 Uiso 1 1 calc R . .
H30C H 0.6011 1.0929 0.9271 0.052 Uiso 1 1 calc R . .
C31 C 0.7195(2) 1.2563(2) 0.83182(16) 0.0213(5) Uani 1 1 d . . .
C32 C 0.6587(2) 1.3348(2) 0.8668(2) 0.0325(6) Uani 1 1 d . . .
H32A H 0.7064 1.4108 0.8899 0.049 Uiso 1 1 calc R . .
H32B H 0.6428 1.3192 0.9143 0.049 Uiso 1 1 calc R . .
H32C H 0.5877 1.3251 0.8188 0.049 Uiso 1 1 calc R . .
C33 C 0.4552(2) 0.8759(2) 0.63735(17) 0.0236(5) Uani 1 1 d . . .
C34 C 0.3321(2) 0.8525(2) 0.6211(2) 0.0331(7) Uani 1 1 d . . .
H34A H 0.2882 0.7887 0.5658 0.050 Uiso 1 1 calc R . .
H34B H 0.3067 0.9168 0.6167 0.050 Uiso 1 1 calc R . .
H34C H 0.3214 0.8366 0.6703 0.050 Uiso 1 1 calc R . .
N1S N 0.0597(3) 0.6919(3) 0.8495(2) 0.0578(8) Uani 1 1 d . . .
C1S C 0.0636(3) 0.6323(3) 0.8857(2) 0.0385(7) Uani 1 1 d . . .
C2S C 0.0681(3) 0.5563(3) 0.9311(2) 0.0398(8) Uani 1 1 d . . .
H2SA H 0.078(3) 0.602(3) 0.989(3) 0.063(12) Uiso 1 1 d . . .
H2SB H 0.004(4) 0.504(4) 0.906(3) 0.074(15) Uiso 1 1 d . . .
H2SC H 0.123(4) 0.515(4) 0.924(3) 0.080(14) Uiso 1 1 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'
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
O16 Mn1 O18 92.96(7) 2_776 2_776 ?
O16 Mn1 O3 97.25(7) 2_776 . ?
O18 Mn1 O3 96.90(7) 2_776 . ?
O16 Mn1 O20 93.87(7) 2_776 2_776 ?
O18 Mn1 O20 87.58(7) 2_776 2_776 ?
O3 Mn1 O20 167.77(7) . 2_776 ?
O16 Mn1 O1 172.41(7) 2_776 . ?
O18 Mn1 O1 94.54(7) 2_776 . ?
O3 Mn1 O1 83.02(6) . . ?
O20 Mn1 O1 85.29(7) 2_776 . ?
O16 Mn1 O5 86.13(7) 2_776 . ?
O18 Mn1 O5 173.86(7) 2_776 . ?
O3 Mn1 O5 77.21(6) . . ?
O20 Mn1 O5 98.54(7) 2_776 . ?
O1 Mn1 O5 86.54(6) . . ?
O16 Mn1 Mn2 102.84(5) 2_776 . ?
O18 Mn1 Mn2 131.31(5) 2_776 . ?
O3 Mn1 Mn2 36.11(4) . . ?
O20 Mn1 Mn2 135.65(5) 2_776 . ?
O1 Mn1 Mn2 72.93(5) . . ?
O5 Mn1 Mn2 43.38(4) . . ?
O7 Mn2 O4 82.67(7) . . ?
O7 Mn2 O3 175.29(8) . . ?
O4 Mn2 O3 94.60(7) . . ?
O7 Mn2 O2 91.58(7) . . ?
O4 Mn2 O2 172.75(7) . . ?
O3 Mn2 O2 90.82(7) . . ?
O7 Mn2 O5 100.93(7) . . ?
O4 Mn2 O5 92.53(7) . . ?
O3 Mn2 O5 82.99(7) . . ?
O2 Mn2 O5 92.90(7) . . ?
O7 Mn2 N1 96.26(8) . . ?
O4 Mn2 N1 81.89(7) . . ?
O3 Mn2 N1 79.52(7) . . ?
O2 Mn2 N1 94.40(7) . . ?
O5 Mn2 N1 161.11(7) . . ?
O7 Mn2 Mn3 45.27(5) . . ?
O4 Mn2 Mn3 42.76(5) . . ?
O3 Mn2 Mn3 133.64(5) . . ?
O2 Mn2 Mn3 133.56(5) . . ?
O5 Mn2 Mn3 82.22(5) . . ?
N1 Mn2 Mn3 104.90(5) . . ?
O7 Mn2 Mn1 142.94(6) . . ?
O4 Mn2 Mn1 106.24(5) . . ?
O3 Mn2 Mn1 41.57(5) . . ?
O2 Mn2 Mn1 81.01(5) . . ?
O5 Mn2 Mn1 43.97(5) . . ?
N1 Mn2 Mn1 120.39(5) . . ?
Mn3 Mn2 Mn1 120.861(15) . . ?
O4 Mn3 O8 148.68(6) . . ?
O4 Mn3 O6 85.27(7) . . ?
O8 Mn3 O6 88.16(6) . . ?
O4 Mn3 O11 80.90(6) . . ?
O8 Mn3 O11 68.77(6) . . ?
O6 Mn3 O11 92.21(7) . . ?
O4 Mn3 O9 93.17(7) . . ?
O8 Mn3 O9 91.18(6) . . ?
O6 Mn3 O9 175.79(7) . . ?
O11 Mn3 O9 83.69(6) . . ?
O4 Mn3 O7 67.72(6) . . ?
O8 Mn3 O7 142.55(6) . . ?
O6 Mn3 O7 87.41(6) . . ?
O11 Mn3 O7 148.55(6) . . ?
O9 Mn3 O7 95.62(6) . . ?
O4 Mn3 N2 138.36(7) . . ?
O8 Mn3 N2 72.38(7) . . ?
O6 Mn3 N2 92.06(7) . . ?
O11 Mn3 N2 140.73(7) . . ?
O9 Mn3 N2 91.70(7) . . ?
O7 Mn3 N2 70.65(7) . . ?
O4 Mn3 Mn4 116.53(4) . . ?
O8 Mn3 Mn4 35.62(4) . . ?
O6 Mn3 Mn4 101.56(5) . . ?
O11 Mn3 Mn4 36.38(4) . . ?
O9 Mn3 Mn4 75.63(4) . . ?
O7 Mn3 Mn4 170.20(5) . . ?
N2 Mn3 Mn4 104.73(5) . . ?
O4 Mn3 Mn2 35.86(4) . . ?
O8 Mn3 Mn2 160.74(5) . . ?
O6 Mn3 Mn2 72.94(5) . . ?
O11 Mn3 Mn2 114.57(5) . . ?
O9 Mn3 Mn2 107.95(5) . . ?
O7 Mn3 Mn2 35.91(4) . . ?
N2 Mn3 Mn2 103.97(5) . . ?
Mn4 Mn3 Mn2 150.943(16) . . ?
O8 Mn4 O11 83.01(7) . . ?
O8 Mn4 O12 178.39(8) . . ?
O11 Mn4 O12 95.80(8) . . ?
O8 Mn4 O13 89.26(8) . . ?
O11 Mn4 O13 171.61(8) . . ?
O12 Mn4 O13 91.99(7) . . ?
O8 Mn4 O10 99.81(7) . . ?
O11 Mn4 O10 87.27(7) . . ?
O12 Mn4 O10 79.02(7) . . ?
O13 Mn4 O10 97.29(7) . . ?
O8 Mn4 N3 102.29(8) . . ?
O11 Mn4 N3 82.08(8) . . ?
O12 Mn4 N3 78.59(8) . . ?
O13 Mn4 N3 96.47(8) . . ?
O10 Mn4 N3 154.03(8) . . ?
O8 Mn4 Mn5 139.02(6) . . ?
O11 Mn4 Mn5 108.53(6) . . ?
O12 Mn4 Mn5 40.39(5) . . ?
O13 Mn4 Mn5 79.49(5) . . ?
O10 Mn4 Mn5 44.15(4) . . ?
N3 Mn4 Mn5 117.98(6) . . ?
O8 Mn4 Mn3 43.17(5) . . ?
O11 Mn4 Mn3 44.05(5) . . ?
O12 Mn4 Mn3 135.32(6) . . ?
O13 Mn4 Mn3 129.70(5) . . ?
O10 Mn4 Mn3 80.19(4) . . ?
N3 Mn4 Mn3 107.24(6) . . ?
Mn5 Mn4 Mn3 122.558(16) . . ?
O12 Mn5 O21 173.86(7) . . ?
O12 Mn5 O14 91.50(7) . . ?
O21 Mn5 O14 94.23(7) . . ?
O12 Mn5 O17 94.01(7) . . ?
O21 Mn5 O17 88.31(7) . . ?
O14 Mn5 O17 88.83(7) . . ?
O12 Mn5 O10 76.80(6) . . ?
O21 Mn5 O10 101.19(7) . . ?
O14 Mn5 O10 87.85(7) . . ?
O17 Mn5 O10 170.14(7) . . ?
O12 Mn5 O15 89.21(7) . . ?
O21 Mn5 O15 85.89(7) . . ?
O14 Mn5 O15 163.89(7) . . ?
O17 Mn5 O15 75.07(6) . . ?
O10 Mn5 O15 107.96(6) . . ?
O12 Mn5 Mn4 36.32(5) . . ?
O21 Mn5 Mn4 144.14(5) . . ?
O14 Mn5 Mn4 74.35(5) . . ?
O17 Mn5 Mn4 124.44(5) . . ?
O10 Mn5 Mn4 45.70(5) . . ?
O15 Mn5 Mn4 114.30(5) . . ?
O12 Mn5 Mn6 103.52(5) . . ?
O21 Mn5 Mn6 75.25(5) . . ?
O14 Mn5 Mn6 121.85(5) . . ?
O17 Mn5 Mn6 35.23(5) . . ?
O10 Mn5 Mn6 150.10(5) . . ?
O15 Mn5 Mn6 42.69(4) . . ?
Mn4 Mn5 Mn6 139.722(16) . . ?
O17 Mn6 O18 94.24(8) . . ?
O17 Mn6 O19 169.69(8) . . ?
O18 Mn6 O19 91.38(8) . . ?
O17 Mn6 O22 90.02(8) . . ?
O18 Mn6 O22 172.14(7) . . ?
O19 Mn6 O22 83.45(7) . . ?
O17 Mn6 O15 82.68(7) . . ?
O18 Mn6 O15 96.22(7) . . ?
O19 Mn6 O15 105.31(7) . . ?
O22 Mn6 O15 90.87(7) . . ?
O17 Mn6 N4 78.93(7) . . ?
O18 Mn6 N4 81.45(7) . . ?
O19 Mn6 N4 93.40(8) . . ?
O22 Mn6 N4 92.92(8) . . ?
O15 Mn6 N4 161.22(7) . . ?
O17 Mn6 Mn5 41.49(5) . . ?
O18 Mn6 Mn5 109.96(5) . . ?
O19 Mn6 Mn5 143.02(6) . . ?
O22 Mn6 Mn5 77.54(5) . . ?
O15 Mn6 Mn5 44.50(5) . . ?
N4 Mn6 Mn5 118.75(6) . . ?
C1 O1 Mn1 130.15(16) . . ?
C1 O2 Mn2 128.70(16) . . ?
C3 O3 Mn2 113.49(14) . . ?
C3 O3 Mn1 126.54(14) . . ?
Mn2 O3 Mn1 102.33(8) . . ?
C6 O4 Mn2 115.86(15) . . ?
C6 O4 Mn3 121.08(15) . . ?
Mn2 O4 Mn3 101.38(7) . . ?
C8 O5 Mn2 123.44(15) . . ?
C8 O5 Mn1 134.07(15) . . ?
Mn2 O5 Mn1 92.65(7) . . ?
C8 O6 Mn3 134.85(17) . . ?
C10 O7 Mn2 128.89(15) . . ?
C10 O7 Mn3 119.97(15) . . ?
Mn2 O7 Mn3 98.82(7) . . ?
C13 O8 Mn4 127.15(15) . . ?
C13 O8 Mn3 120.58(15) . . ?
Mn4 O8 Mn3 101.21(8) . . ?
C15 O9 Mn3 132.49(16) . . ?
C15 O10 Mn5 139.76(16) . . ?
C15 O10 Mn4 125.43(15) . . ?
Mn5 O10 Mn4 90.14(6) . . ?
C17 O11 Mn4 116.58(16) . . ?
C17 O11 Mn3 121.47(15) . . ?
Mn4 O11 Mn3 99.57(7) . . ?
C20 O12 Mn4 114.68(16) . . ?
C20 O12 Mn5 123.79(15) . . ?
Mn4 O12 Mn5 103.29(8) . . ?
C22 O13 Mn4 130.71(17) . . ?
C22 O14 Mn5 127.77(17) . . ?
C24 O15 Mn6 128.33(16) . . ?
C24 O15 Mn5 128.46(16) . . ?
Mn6 O15 Mn5 92.81(7) . . ?
C24 O16 Mn1 137.71(17) . 2_776 ?
C26 O17 Mn6 114.68(15) . . ?
C26 O17 Mn5 120.76(15) . . ?
Mn6 O17 Mn5 103.27(8) . . ?
C29 O18 Mn6 116.12(15) . . ?
C29 O18 Mn1 122.68(15) . 2_776 ?
Mn6 O18 Mn1 117.63(8) . 2_776 ?
C31 O19 Mn6 138.15(17) . . ?
C31 O20 Mn1 128.87(17) . 2_776 ?
C33 O21 Mn5 128.04(17) . . ?
C33 O22 Mn6 131.54(17) . . ?
C7 N1 C5 112.5(2) . . ?
C7 N1 C4 113.0(2) . . ?
C5 N1 C4 112.7(2) . . ?
C7 N1 Mn2 111.84(16) . . ?
C5 N1 Mn2 100.53(15) . . ?
C4 N1 Mn2 105.37(15) . . ?
C11 N2 C12 111.8(2) . . ?
C11 N2 C14 111.2(2) . . ?
C12 N2 C14 110.7(2) . . ?
C11 N2 Mn3 104.68(15) . . ?
C12 N2 Mn3 106.30(15) . . ?
C14 N2 Mn3 111.99(16) . . ?
C21 N3 C18 112.5(2) . . ?
C21 N3 C19 111.6(2) . . ?
C18 N3 C19 112.7(2) . . ?
C21 N3 Mn4 113.34(18) . . ?
C18 N3 Mn4 100.20(15) . . ?
C19 N3 Mn4 105.80(16) . . ?
C30 N4 C28 112.1(2) . . ?
C30 N4 C27 112.6(2) . . ?
C28 N4 C27 112.6(2) . . ?
C30 N4 Mn6 113.50(17) . . ?
C28 N4 Mn6 100.43(15) . . ?
C27 N4 Mn6 104.80(15) . . ?
O1 C1 O2 125.4(2) . . ?
O1 C1 C2 117.8(2) . . ?
O2 C1 C2 116.7(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 109.8(2) . . ?
O3 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O3 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C3 109.7(2) . . ?
N1 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C6 108.8(2) . . ?
N1 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O4 C6 C5 110.4(2) . . ?
O4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C8 O5 124.0(2) . . ?
O6 C8 C9 118.7(2) . . ?
O5 C8 C9 117.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C10 C11 109.4(2) . . ?
O7 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
O7 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C10 110.5(2) . . ?
N2 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 C13 110.6(2) . . ?
N2 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
O8 C13 C12 106.6(2) . . ?
O8 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
O8 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C15 O10 123.9(2) . . ?
O9 C15 C16 118.9(2) . . ?
O10 C15 C16 117.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11 C17 C18 110.3(2) . . ?
O11 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
O11 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N3 C18 C17 109.9(2) . . ?
N3 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
N3 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N3 C19 C20 108.3(2) . . ?
N3 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
N3 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O12 C20 C19 107.5(2) . . ?
O12 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O12 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O14 C22 O13 125.3(2) . . ?
O14 C22 C23 118.9(2) . . ?
O13 C22 C23 115.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O16 C24 O15 123.9(2) . . ?
O16 C24 C25 119.0(2) . . ?
O15 C24 C25 117.1(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O17 C26 C27 109.2(2) . . ?
O17 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O17 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N4 C27 C26 109.6(2) . . ?
N4 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N4 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N4 C28 C29 109.3(2) . . ?
N4 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
N4 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O18 C29 C28 110.5(2) . . ?
O18 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
O18 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O20 C31 O19 126.6(2) . . ?
O20 C31 C32 120.1(2) . . ?
O19 C31 C32 113.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O21 C33 O22 126.4(2) . . ?
O21 C33 C34 118.0(2) . . ?
O22 C33 C34 115.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1S C1S C2S 179.7(5) . . ?
C1S C2S H2SA 102(2) . . ?
C1S C2S H2SB 110(3) . . ?
H2SA C2S H2SB 109(4) . . ?
C1S C2S H2SC 112(3) . . ?
H2SA C2S H2SC 120(3) . . ?
H2SB C2S H2SC 103(4) . . ?
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 O16 2.1107(18) 2_776 ?
Mn1 O18 2.1430(18) 2_776 ?
Mn1 O3 2.1719(18) . ?
Mn1 O20 2.1990(18) 2_776 ?
Mn1 O1 2.2008(18) . ?
Mn1 O5 2.2225(17) . ?
Mn1 Mn2 3.1980(7) . ?
Mn2 O7 1.8890(17) . ?
Mn2 O4 1.9015(17) . ?
Mn2 O3 1.9290(17) . ?
Mn2 O2 1.9848(17) . ?
Mn2 O5 2.1989(17) . ?
Mn2 N1 2.311(2) . ?
Mn2 Mn3 3.1824(6) . ?
Mn3 O4 2.2040(18) . ?
Mn3 O8 2.2106(18) . ?
Mn3 O6 2.2335(18) . ?
Mn3 O11 2.2346(17) . ?
Mn3 O9 2.2459(18) . ?
Mn3 O7 2.2878(17) . ?
Mn3 N2 2.419(2) . ?
Mn3 Mn4 3.1695(7) . ?
Mn4 O8 1.8819(17) . ?
Mn4 O11 1.9066(17) . ?
Mn4 O12 1.9170(17) . ?
Mn4 O13 1.9498(18) . ?
Mn4 O10 2.2545(18) . ?
Mn4 N3 2.302(2) . ?
Mn4 Mn5 3.1499(6) . ?
Mn5 O12 2.0972(18) . ?
Mn5 O21 2.1199(19) . ?
Mn5 O14 2.1593(18) . ?
Mn5 O17 2.1827(17) . ?
Mn5 O10 2.1942(17) . ?
Mn5 O15 2.2502(18) . ?
Mn5 Mn6 3.2065(6) . ?
Mn6 O17 1.9006(18) . ?
Mn6 O18 1.9137(18) . ?
Mn6 O19 1.9389(18) . ?
Mn6 O22 1.9761(18) . ?
Mn6 O15 2.1768(17) . ?
Mn6 N4 2.334(2) . ?
O1 C1 1.247(3) . ?
O2 C1 1.281(3) . ?
O3 C3 1.406(3) . ?
O4 C6 1.409(3) . ?
O5 C8 1.283(3) . ?
O6 C8 1.247(3) . ?
O7 C10 1.407(3) . ?
O8 C13 1.410(3) . ?
O9 C15 1.247(3) . ?
O10 C15 1.282(3) . ?
O11 C17 1.410(3) . ?
O12 C20 1.424(3) . ?
O13 C22 1.279(3) . ?
O14 C22 1.244(3) . ?
O15 C24 1.284(3) . ?
O16 C24 1.237(3) . ?
O16 Mn1 2.1107(18) 2_776 ?
O17 C26 1.413(3) . ?
O18 C29 1.415(3) . ?
O18 Mn1 2.1430(17) 2_776 ?
O19 C31 1.282(3) . ?
O20 C31 1.234(3) . ?
O20 Mn1 2.1990(18) 2_776 ?
O21 C33 1.240(3) . ?
O22 C33 1.279(3) . ?
N1 C7 1.461(3) . ?
N1 C5 1.476(3) . ?
N1 C4 1.480(3) . ?
N2 C11 1.462(3) . ?
N2 C12 1.465(3) . ?
N2 C14 1.471(3) . ?
N3 C21 1.460(4) . ?
N3 C18 1.474(3) . ?
N3 C19 1.489(3) . ?
N4 C30 1.463(3) . ?
N4 C28 1.473(3) . ?
N4 C27 1.482(3) . ?
C1 C2 1.507(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.509(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.500(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.500(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.516(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.520(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.515(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.505(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1S C1S 1.142(5) . ?
C1S C2S 1.448(5) . ?
C2S H2SA 0.96(4) . ?
C2S H2SB 0.87(5) . ?
C2S H2SC 0.99(5) . ?
