#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302012.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_4302012
loop_
_publ_author_name
'Muhammad Nadeem Akhtar'
'Yan-Zhen Zheng'
'Yanhua Lan'
'Valeriu Mereacre'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+49 721 608 2135'
_publ_section_title
;
Family of Heterometallic Semicircular MnIII2LnIII3 Strands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3502
_journal_page_last               3504
_journal_paper_doi               10.1021/ic9000686
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C80 H160 Mn2 N5 O26 Y3, C2 H3 N'
_chemical_formula_sum            'C82 H163 Mn2 N6 O26 Y3'
_chemical_formula_weight         2025.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.803(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3318(7)
_cell_length_b                   29.7220(12)
_cell_length_c                   20.4829(8)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.26
_cell_volume                     10364.5(7)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         19621
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0524
_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)+(0.0664P)²+5.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                12470
_reflns_number_total             19621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9000686_si_001_1.cif
_cod_data_source_block           p218
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Y1 Y 0.13279(2) 0.160316(14) 0.41107(2) 0.02947(12) Uani 1 1 d . C .
Y2 Y 0.46958(3) 0.217960(15) 0.35748(2) 0.02925(12) Uani 1 1 d . C .
Y3 Y 0.07466(3) 0.363261(15) 0.45981(2) 0.03045(12) Uani 1 1 d . C .
Mn1 Mn 0.32613(4) 0.15845(2) 0.40827(3) 0.02945(17) Uani 1 1 d . C .
Mn2 Mn 0.03600(4) 0.25742(2) 0.41010(3) 0.02880(17) Uani 1 1 d . C .
N1 N 0.1417(2) 0.14094(12) 0.53908(19) 0.0337(9) Uani 1 1 d . . .
C1 C 0.2243(3) 0.1348(2) 0.5685(3) 0.0649(19) Uani 1 1 d . . .
H1A H 0.2326 0.1484 0.6134 0.078 Uiso 1 1 calc R . .
H1B H 0.2331 0.1021 0.5749 0.078 Uiso 1 1 calc R . .
C2 C 0.2816(3) 0.1505(3) 0.5383(3) 0.109(3) Uani 1 1 d . . .
H2A H 0.3215 0.1265 0.5401 0.131 Uiso 1 1 calc R . .
H2B H 0.3073 0.1759 0.5653 0.131 Uiso 1 1 calc R . .
O1 O 0.26231(17) 0.16504(11) 0.47338(15) 0.0364(8) Uani 1 1 d . . .
C3 C 0.1053(3) 0.17946(18) 0.5667(2) 0.0491(14) Uani 1 1 d . . .
H3A H 0.1228 0.1797 0.6156 0.059 Uiso 1 1 calc R . .
H3B H 0.0476 0.1755 0.5574 0.059 Uiso 1 1 calc R . .
C4 C 0.1248(3) 0.22411(17) 0.5394(2) 0.0490(14) Uani 1 1 d . . .
H4A H 0.0907 0.2477 0.5531 0.059 Uiso 1 1 calc R . .
H4B H 0.1801 0.2320 0.5580 0.059 Uiso 1 1 calc R . .
O2 O 0.11385(16) 0.22276(9) 0.46955(14) 0.0292(7) Uani 1 1 d . . .
C5 C 0.0986(4) 0.09912(19) 0.5473(3) 0.0576(16) Uani 1 1 d . B .
H5A H 0.1239 0.0743 0.5269 0.069 Uiso 1 1 calc R . .
H5B H 0.0446 0.1023 0.5215 0.069 Uiso 1 1 calc R . .
C6 C 0.0929(4) 0.0851(2) 0.6177(3) 0.0632(17) Uani 1 1 d D . .
H6A1 H 0.1451 0.0742 0.6404 0.076 Uiso 0.66 1 calc PR A 1
H6A2 H 0.0799 0.1119 0.6421 0.076 Uiso 0.66 1 calc PR A 1
H6B1 H 0.1438 0.0732 0.6401 0.076 Uiso 0.34 1 d PR A 2
H6B2 H 0.0819 0.1122 0.6421 0.076 Uiso 0.34 1 d PR A 2
C7A C 0.0327(6) 0.0488(3) 0.6225(5) 0.064(3) Uiso 0.66 1 d PD B 1
H7A1 H 0.0258 0.0455 0.6692 0.077 Uiso 0.66 1 calc PR B 1
H7A2 H -0.0186 0.0571 0.5951 0.077 Uiso 0.66 1 calc PR B 1
C8A C 0.0604(7) 0.0065(4) 0.5988(5) 0.082(3) Uiso 0.66 1 d PD B 1
H8A1 H 0.0220 -0.0173 0.6014 0.122 Uiso 0.66 1 calc PR B 1
H8A2 H 0.1110 -0.0016 0.6265 0.122 Uiso 0.66 1 calc PR B 1
H8A3 H 0.0670 0.0100 0.5526 0.122 Uiso 0.66 1 calc PR B 1
C7B C 0.0731(14) 0.0336(6) 0.6167(10) 0.079(6) Uiso 0.34 1 d PD B 2
H7B1 H 0.0243 0.0286 0.5838 0.094 Uiso 0.34 1 calc PR B 2
H7B2 H 0.1158 0.0172 0.6009 0.094 Uiso 0.34 1 calc PR B 2
C8B C 0.0629(14) 0.0137(7) 0.6792(10) 0.098(7) Uiso 0.34 1 d PD B 2
H8B1 H 0.0439 -0.0173 0.6715 0.146 Uiso 0.34 1 calc PR B 2
H8B2 H 0.0246 0.0313 0.6981 0.146 Uiso 0.34 1 calc PR B 2
H8B3 H 0.1133 0.0136 0.7103 0.146 Uiso 0.34 1 calc PR B 2
N2 N 0.0888(2) 0.13816(13) 0.2824(2) 0.0414(10) Uani 1 1 d D . .
C9 C 0.1598(3) 0.1405(2) 0.2540(2) 0.0537(15) Uani 1 1 d . C .
H9A H 0.1446 0.1450 0.2053 0.064 Uiso 1 1 calc R . .
H9B H 0.1878 0.1114 0.2614 0.064 Uiso 1 1 calc R . .
C10 C 0.2146(3) 0.1773(2) 0.2823(3) 0.0530(15) Uani 1 1 d . . .
H10A H 0.2649 0.1740 0.2664 0.064 Uiso 1 1 calc R C .
H10B H 0.1916 0.2068 0.2669 0.064 Uiso 1 1 calc R . .
O3 O 0.22863(17) 0.17575(10) 0.35197(15) 0.0319(7) Uani 1 1 d . C .
C11A C 0.0216(5) 0.1670(3) 0.2612(5) 0.027(2) Uiso 0.50 1 d PD C 1
H11A H -0.0223 0.1568 0.2822 0.032 Uiso 0.50 1 calc PR C 1
H11B H 0.0045 0.1645 0.2125 0.032 Uiso 0.50 1 calc PR C 1
C12A C 0.0401(6) 0.2169(3) 0.2797(4) 0.0230(19) Uiso 0.50 1 d P C 1
H12A H 0.0795 0.2288 0.2549 0.028 Uiso 0.50 1 calc PR C 1
H12B H -0.0082 0.2354 0.2683 0.028 Uiso 0.50 1 calc PR C 1
C11B C 0.0402(6) 0.1761(3) 0.2421(5) 0.042(3) Uiso 0.50 1 d PD C 2
H11C H 0.0746 0.1936 0.2181 0.050 Uiso 0.50 1 calc PR C 2
H11D H -0.0021 0.1625 0.2086 0.050 Uiso 0.50 1 calc PR C 2
C12B C 0.0053(7) 0.2063(4) 0.2847(5) 0.046(3) Uiso 0.50 1 d P C 2
H12C H -0.0396 0.1913 0.2992 0.055 Uiso 0.50 1 calc PR C 2
H12D H -0.0142 0.2339 0.2599 0.055 Uiso 0.50 1 calc PR C 2
O4 O 0.06835(18) 0.21869(10) 0.34583(14) 0.0350(7) Uani 1 1 d . . .
C13A C 0.0618(9) 0.0923(5) 0.2658(6) 0.064(5) Uiso 0.50 1 d PD C 1
H13A H 0.0126 0.0877 0.2829 0.077 Uiso 0.50 1 calc PR C 1
H13B H 0.1013 0.0714 0.2905 0.077 Uiso 0.50 1 calc PR C 1
C14A C 0.0463(7) 0.0780(4) 0.1921(5) 0.055(3) Uiso 0.50 1 d PD C 1
H14A H 0.0074 0.0983 0.1654 0.066 Uiso 0.50 1 calc PR C 1
H14B H 0.0955 0.0791 0.1742 0.066 Uiso 0.50 1 calc PR C 1
C15A C 0.0138(11) 0.0288(5) 0.1902(8) 0.113(6) Uiso 0.50 1 d PD C 1
H15A H -0.0335 0.0273 0.2106 0.135 Uiso 0.50 1 calc PR C 1
H15B H 0.0540 0.0081 0.2143 0.135 Uiso 0.50 1 calc PR C 1
C16A C -0.0066(16) 0.0163(8) 0.1154(10) 0.190(11) Uiso 0.50 1 d PD C 1
H16A H -0.0261 -0.0147 0.1107 0.284 Uiso 0.50 1 calc PR C 1
H16B H 0.0405 0.0189 0.0957 0.284 Uiso 0.50 1 calc PR C 1
H16C H -0.0472 0.0367 0.0926 0.284 Uiso 0.50 1 calc PR C 1
C13B C 0.0461(9) 0.0928(5) 0.2819(6) 0.059(4) Uiso 0.50 1 d PD C 2
H13C H 0.0797 0.0718 0.3125 0.071 Uiso 0.50 1 calc PR C 2
H13D H -0.0029 0.0973 0.2993 0.071 Uiso 0.50 1 calc PR C 2
C14B C 0.0259(6) 0.0712(3) 0.2143(5) 0.043(3) Uiso 0.50 1 d PD C 2
H14C H 0.0750 0.0624 0.1997 0.051 Uiso 0.50 1 calc PR C 2
H14D H -0.0014 0.0935 0.1822 0.051 Uiso 0.50 1 calc PR C 2
C15B C -0.0266(10) 0.0296(5) 0.2140(8) 0.098(5) Uiso 0.50 1 d PD C 2
H15C H 0.0004 0.0080 0.2474 0.118 Uiso 0.50 1 calc PR C 2
H15D H -0.0759 0.0388 0.2280 0.118 Uiso 0.50 1 calc PR C 2
C16B C -0.0471(14) 0.0059(7) 0.1485(10) 0.162(9) Uiso 0.50 1 d PD C 2
H16D H -0.0818 -0.0195 0.1525 0.243 Uiso 0.50 1 calc PR C 2
H16E H 0.0010 -0.0051 0.1353 0.243 Uiso 0.50 1 calc PR C 2
H16F H -0.0738 0.0269 0.1148 0.243 Uiso 0.50 1 calc PR C 2
N3 N 0.5214(2) 0.15213(13) 0.28927(18) 0.0327(9) Uani 1 1 d . . .
C17 C 0.4489(3) 0.13001(17) 0.2546(2) 0.0398(12) Uani 1 1 d . . .
H17A H 0.4627 0.1023 0.2325 0.048 Uiso 1 1 calc R . .
H17B H 0.4207 0.1504 0.2199 0.048 Uiso 1 1 calc R . .
C18 C 0.3960(3) 0.11812(16) 0.3028(2) 0.0359(11) Uani 1 1 d . . .
H18A H 0.3453 0.1064 0.2783 0.043 Uiso 1 1 calc R . .
H18B H 0.4209 0.0945 0.3339 0.043 Uiso 1 1 calc R . .
O5 O 0.38332(16) 0.15742(10) 0.33857(14) 0.0294(7) Uani 1 1 d . . .
C19 C 0.5619(3) 0.17589(17) 0.2417(2) 0.0399(12) Uani 1 1 d . . .
H19A H 0.5230 0.1931 0.2097 0.048 Uiso 1 1 calc R . .
H19B H 0.5869 0.1536 0.2164 0.048 Uiso 1 1 calc R . .
C20 C 0.6238(3) 0.20768(17) 0.2778(3) 0.0438(13) Uani 1 1 d . . .
H20A H 0.6681 0.1905 0.3038 0.053 Uiso 1 1 calc R . .
H20B H 0.6444 0.2270 0.2457 0.053 Uiso 1 1 calc R . .
O6 O 0.5869(2) 0.23435(12) 0.32079(18) 0.0449(9) Uani 1 1 d . . .
H6 H 0.619(3) 0.2450(18) 0.353(3) 0.054 Uiso 1 1 d . . .
C21 C 0.5744(3) 0.11991(16) 0.3316(2) 0.0382(12) Uani 1 1 d D . .
H21A H 0.5434 0.1043 0.3608 0.046 Uiso 1 1 calc R . .
H21B H 0.6156 0.1375 0.3607 0.046 Uiso 1 1 calc R . .
C22 C 0.6148(3) 0.08417(17) 0.2963(3) 0.0501(14) Uani 1 1 d D . .
H22A H 0.5764 0.0713 0.2591 0.060 Uiso 1 1 calc R . .
H22B H 0.6575 0.0983 0.2775 0.060 Uiso 1 1 calc R . .
C23 C 0.6486(3) 0.04678(18) 0.3436(3) 0.0608(16) Uani 1 1 d D . .
H23A H 0.6053 0.0320 0.3608 0.073 Uiso 1 1 calc R . .
H23B H 0.6848 0.0601 0.3819 0.073 Uiso 1 1 calc R . .
C24 C 0.6931(4) 0.0111(2) 0.3107(4) 0.084(2) Uani 1 1 d D . .
H24A H 0.7134 -0.0122 0.3434 0.127 Uiso 1 1 calc R . .
H24B H 0.7370 0.0253 0.2946 0.127 Uiso 1 1 calc R . .
H24C H 0.6573 -0.0026 0.2733 0.127 Uiso 1 1 calc R . .
N4 N -0.0390(2) 0.37689(13) 0.52578(18) 0.0328(9) Uani 1 1 d . . .
C25 C -0.0557(3) 0.33216(15) 0.5523(2) 0.0331(11) Uani 1 1 d . . .
H25A H -0.1066 0.3333 0.5675 0.040 Uiso 1 1 calc R . .
H25B H -0.0143 0.3248 0.5912 0.040 Uiso 1 1 calc R . .
C26 C -0.0587(3) 0.29586(16) 0.5008(2) 0.0349(11) Uani 1 1 d . C .
H26A H -0.0672 0.2662 0.5204 0.042 Uiso 1 1 calc R . .
H26B H -0.1026 0.3016 0.4633 0.042 Uiso 1 1 calc R . .
O7 O 0.01434(16) 0.29588(10) 0.47777(14) 0.0295(7) Uani 1 1 d . . .
C27 C -0.0047(3) 0.40763(15) 0.5801(2) 0.0347(11) Uani 1 1 d . . .
H27A H 0.0384 0.3922 0.6104 0.042 Uiso 1 1 calc R . .
H27B H -0.0453 0.4162 0.6060 0.042 Uiso 1 1 calc R . .
C28 C 0.0265(3) 0.44906(16) 0.5522(3) 0.0432(13) Uani 1 1 d . C .
H28A H -0.0173 0.4672 0.5276 0.052 Uiso 1 1 calc R . .
H28B H 0.0561 0.4677 0.5886 0.052 Uiso 1 1 calc R . .
O8 O 0.0770(2) 0.43480(11) 0.50869(18) 0.0437(9) Uani 1 1 d . . .
H8 H 0.075(3) 0.4545(18) 0.478(3) 0.052 Uiso 1 1 d . . .
C29 C -0.1099(3) 0.39630(18) 0.4835(2) 0.0426(13) Uani 1 1 d . . .
H29A H -0.1360 0.3722 0.4541 0.051 Uiso 1 1 calc R . .
H29B H -0.0925 0.4195 0.4546 0.051 Uiso 1 1 calc R . .
C30 C -0.1713(3) 0.41771(19) 0.5189(3) 0.0502(14) Uani 1 1 d . . .
H30A H -0.1873 0.3957 0.5500 0.060 Uiso 1 1 calc R . .
H30B H -0.1480 0.4440 0.5450 0.060 Uiso 1 1 calc R . .
C31 C -0.2435(4) 0.4327(3) 0.4686(3) 0.086(2) Uani 1 1 d . . .
H31A H -0.2696 0.4059 0.4454 0.103 Uiso 1 1 calc R . .
H31B H -0.2267 0.4524 0.4349 0.103 Uiso 1 1 calc R . .
C32 C -0.3017(5) 0.4579(3) 0.5029(4) 0.132(4) Uani 1 1 d . . .
H32A H -0.3472 0.4672 0.4697 0.198 Uiso 1 1 calc R . .
H32B H -0.2761 0.4846 0.5253 0.198 Uiso 1 1 calc R . .
H32C H -0.3190 0.4382 0.5357 0.198 Uiso 1 1 calc R . .
N5A N 0.2847(4) 0.3066(3) 0.4374(3) 0.0384(19) Uiso 0.55 1 d P C 1
H51 H 0.2490 0.3249 0.4535 0.046 Uiso 0.55 1 calc PR C 1
C33A C 0.3083(5) 0.2707(3) 0.4892(4) 0.039(2) Uiso 0.55 1 d P C 1
H33A H 0.2643 0.2491 0.4865 0.047 Uiso 0.55 1 calc PR C 1
H33B H 0.3160 0.2850 0.5336 0.047 Uiso 0.55 1 calc PR C 1
C34A C 0.3816(5) 0.2447(3) 0.4838(4) 0.034(2) Uiso 0.55 1 d P C 1
H34A H 0.4277 0.2650 0.4934 0.041 Uiso 0.55 1 calc PR C 1
H34B H 0.3894 0.2202 0.5171 0.041 Uiso 0.55 1 calc PR C 1
N5B N 0.2797(6) 0.3024(3) 0.3743(4) 0.038(2) Uiso 0.45 1 d P C 2
H52 H 0.3224 0.2910 0.3581 0.045 Uiso 0.45 1 calc PR C 2
C33B C 0.2837(6) 0.2816(4) 0.4429(5) 0.036(3) Uiso 0.45 1 d P C 2
H33C H 0.2404 0.2597 0.4420 0.043 Uiso 0.45 1 calc PR C 2
H33D H 0.2788 0.3052 0.4759 0.043 Uiso 0.45 1 calc PR C 2
C34B C 0.3630(6) 0.2579(4) 0.4612(5) 0.026(2) Uiso 0.45 1 d P C 2
H34C H 0.4051 0.2808 0.4648 0.031 Uiso 0.45 1 calc PR C 2
H34D H 0.3666 0.2438 0.5055 0.031 Uiso 0.45 1 calc PR C 2
O9 O 0.37568(17) 0.22546(10) 0.41644(15) 0.0342(7) Uani 1 1 d . . .
C35A C 0.2420(5) 0.2888(3) 0.3713(4) 0.031(2) Uiso 0.55 1 d P C 1
H35A H 0.2745 0.2933 0.3369 0.037 Uiso 0.55 1 calc PR C 1
H35B H 0.2321 0.2562 0.3748 0.037 Uiso 0.55 1 calc PR C 1
C36A C 0.1659(6) 0.3132(3) 0.3521(5) 0.033(2) Uiso 0.55 1 d P C 1
H36A H 0.1768 0.3453 0.3443 0.040 Uiso 0.55 1 calc PR C 1
H36B H 0.1369 0.3006 0.3098 0.040 Uiso 0.55 1 calc PR C 1
C35B C 0.2084(6) 0.2884(4) 0.3260(5) 0.039(3) Uiso 0.45 1 d P C 2
H35C H 0.2003 0.2558 0.3319 0.047 Uiso 0.45 1 calc PR C 2
H35D H 0.2188 0.2928 0.2805 0.047 Uiso 0.45 1 calc PR C 2
C36B C 0.1337(7) 0.3124(4) 0.3311(5) 0.032(3) Uiso 0.45 1 d P C 2
H36C H 0.1375 0.3442 0.3176 0.038 Uiso 0.45 1 calc PR C 2
H36D H 0.0894 0.2984 0.3003 0.038 Uiso 0.45 1 calc PR C 2
O10 O 0.11846(18) 0.31056(10) 0.39991(15) 0.0358(8) Uani 1 1 d . . .
C37A C 0.3537(5) 0.3360(3) 0.4327(4) 0.043(2) Uiso 0.55 1 d P C 1
H37A H 0.3919 0.3188 0.4122 0.051 Uiso 0.55 1 calc PR C 1
H37B H 0.3801 0.3450 0.4779 0.051 Uiso 0.55 1 calc PR C 1
C38A C 0.3285(7) 0.3778(4) 0.3914(6) 0.054(3) Uiso 0.55 1 d P C 1
H38A H 0.2866 0.3934 0.4096 0.065 Uiso 0.55 1 calc PR C 1
H38B H 0.3064 0.3688 0.3452 0.065 Uiso 0.55 1 calc PR C 1
C39A C 0.3982(8) 0.4106(5) 0.3914(6) 0.075(4) Uiso 0.55 1 d P C 1
H39A H 0.3801 0.4348 0.3591 0.090 Uiso 0.55 1 calc PR C 1
H39B H 0.4402 0.3939 0.3750 0.090 Uiso 0.55 1 calc PR C 1
C37B C 0.2883(6) 0.3521(4) 0.3747(5) 0.038(3) Uiso 0.45 1 d P C 2
H37C H 0.2451 0.3656 0.3936 0.045 Uiso 0.45 1 calc PR C 2
H37D H 0.2829 0.3628 0.3283 0.045 Uiso 0.45 1 calc PR C 2
C38B C 0.3665(7) 0.3687(4) 0.4143(6) 0.041(3) Uiso 0.45 1 d P C 2
H38C H 0.4105 0.3571 0.3946 0.049 Uiso 0.45 1 calc PR C 2
H38D H 0.3735 0.3582 0.4609 0.049 Uiso 0.45 1 calc PR C 2
C39B C 0.3650(11) 0.4224(6) 0.4118(9) 0.081(5) Uiso 0.45 1 d P C 2
H39C H 0.3679 0.4338 0.3669 0.098 Uiso 0.45 1 calc PR C 2
H39D H 0.3175 0.4347 0.4257 0.098 Uiso 0.45 1 calc PR C 2
C40 C 0.4352(8) 0.4330(4) 0.4592(7) 0.200(6) Uani 1 1 d . . .
H40A H 0.4341 0.4658 0.4542 0.300 Uiso 0.55 1 calc PR C 1
H40B H 0.4897 0.4229 0.4727 0.300 Uiso 0.55 1 calc PR C 1
H40C H 0.4050 0.4243 0.4932 0.300 Uiso 0.55 1 calc PR C 1
H40D H 0.4372 0.4659 0.4585 0.300 Uiso 0.45 1 d PR C 2
H40E H 0.4820 0.4208 0.4449 0.300 Uiso 0.45 1 d PR C 2
H40F H 0.4340 0.4227 0.5044 0.300 Uiso 0.45 1 d PR C 2
O11 O 0.16908(18) 0.08637(10) 0.41216(17) 0.0391(8) Uani 1 1 d . . .
O12 O 0.29349(18) 0.08617(11) 0.39625(17) 0.0409(8) Uani 1 1 d . . .
C41 C 0.2331(3) 0.06691(16) 0.4065(2) 0.0368(11) Uani 1 1 d . C .
C42 C 0.2359(3) 0.01525(17) 0.4144(3) 0.0492(14) Uani 1 1 d D . .
C43A C 0.1551(5) -0.0046(2) 0.4145(5) 0.072(3) Uani 0.72 1 d PD C 1
H43A H 0.1312 0.0105 0.4482 0.107 Uiso 0.72 1 calc PR C 1
H43B H 0.1602 -0.0368 0.4247 0.107 Uiso 0.72 1 calc PR C 1
H43C H 0.1218 -0.0005 0.3707 0.107 Uiso 0.72 1 calc PR C 1
C44A C 0.2842(5) 0.0059(3) 0.4866(4) 0.065(2) Uani 0.72 1 d PD C 1
H44A H 0.2573 0.0197 0.5196 0.098 Uiso 0.72 1 calc PR C 1
H44B H 0.3369 0.0188 0.4907 0.098 Uiso 0.72 1 calc PR C 1
H44C H 0.2885 -0.0266 0.4942 0.098 Uiso 0.72 1 calc PR C 1
C45A C 0.2767(5) -0.0054(2) 0.3641(4) 0.064(2) Uani 0.72 1 d PD C 1
H45A H 0.2780 -0.0381 0.3696 0.096 Uiso 0.72 1 calc PR C 1
H45B H 0.3305 0.0062 0.3701 0.096 Uiso 0.72 1 calc PR C 1
H45C H 0.2485 0.0022 0.3194 0.096 Uiso 0.72 1 calc PR C 1
C43B C 0.1980(15) -0.0009(8) 0.4705(10) 0.074(7) Uiso 0.28 1 d PD C 2
H43D H 0.2016 -0.0338 0.4735 0.112 Uiso 0.28 1 calc PR C 2
H43E H 0.1426 0.0081 0.4622 0.112 Uiso 0.28 1 calc PR C 2
H43F H 0.2250 0.0124 0.5124 0.112 Uiso 0.28 1 calc PR C 2
C44B C 0.1918(14) -0.0027(9) 0.3442(9) 0.082(7) Uiso 0.28 1 d PD C 2
H44D H 0.2189 0.0081 0.3094 0.124 Uiso 0.28 1 calc PR C 2
H44E H 0.1376 0.0084 0.3356 0.124 Uiso 0.28 1 calc PR C 2
H44F H 0.1916 -0.0356 0.3444 0.124 Uiso 0.28 1 calc PR C 2
C45B C 0.3208(8) -0.0023(6) 0.4171(10) 0.045(5) Uiso 0.28 1 d PD C 2
H45D H 0.3424 0.0108 0.3805 0.068 Uiso 0.28 1 calc PR C 2
H45E H 0.3199 -0.0352 0.4130 0.068 Uiso 0.28 1 calc PR C 2
H45F H 0.3536 0.0063 0.4596 0.068 Uiso 0.28 1 calc PR C 2
O13 O 0.00333(18) 0.14271(10) 0.41306(15) 0.0347(7) Uani 1 1 d . . .
O14 O -0.05450(17) 0.20850(11) 0.42515(16) 0.0389(8) Uani 1 1 d . . .
C46 C -0.0549(3) 0.16675(17) 0.4195(2) 0.0337(11) Uani 1 1 d . C .
C47 C -0.1339(3) 0.14259(18) 0.4197(2) 0.0422(13) Uani 1 1 d . . .
C48 C -0.1960(3) 0.1769(3) 0.4333(4) 0.084(2) Uani 1 1 d . C .
H48A H -0.1803 0.1890 0.4783 0.126 Uiso 1 1 calc R . .
H48B H -0.2471 0.1619 0.4294 0.126 Uiso 1 1 calc R . .
H48C H -0.2001 0.2015 0.4010 0.126 Uiso 1 1 calc R . .
C49 C -0.1245(4) 0.1083(3) 0.4727(4) 0.105(3) Uani 1 1 d . C .
H49A H -0.1066 0.1227 0.5159 0.158 Uiso 1 1 calc R . .
H49B H -0.0857 0.0859 0.4649 0.158 Uiso 1 1 calc R . .
H49C H -0.1750 0.0934 0.4725 0.158 Uiso 1 1 calc R . .
C50 C -0.1616(4) 0.1248(3) 0.3513(4) 0.113(3) Uani 1 1 d . C .
H50A H -0.1672 0.1496 0.3193 0.169 Uiso 1 1 calc R . .
H50B H -0.2124 0.1098 0.3490 0.169 Uiso 1 1 calc R . .
H50C H -0.1232 0.1031 0.3405 0.169 Uiso 1 1 calc R . .
O15 O 0.41720(18) 0.13679(11) 0.47423(15) 0.0400(8) Uani 1 1 d . . .
O16 O 0.52135(17) 0.16955(11) 0.44327(15) 0.0360(8) Uani 1 1 d . . .
C51 C 0.4910(3) 0.14402(17) 0.4798(2) 0.0381(12) Uani 1 1 d . C .
C52 C 0.5436(3) 0.11859(19) 0.5361(3) 0.0559(15) Uani 1 1 d D . .
C53A C 0.6304(6) 0.1195(5) 0.5246(7) 0.038(4) Uiso 0.47 1 d PD C 1
H53A H 0.6433 0.1498 0.5113 0.058 Uiso 0.47 1 calc PR C 1
H53B H 0.6362 0.0981 0.4894 0.058 Uiso 0.47 1 calc PR C 1
H53C H 0.6659 0.1111 0.5658 0.058 Uiso 0.47 1 calc PR C 1
C54A C 0.5328(9) 0.1492(5) 0.6000(6) 0.063(4) Uiso 0.47 1 d PD C 1
H54A H 0.5513 0.1798 0.5943 0.094 Uiso 0.47 1 calc PR C 1
H54B H 0.5633 0.1361 0.6406 0.094 Uiso 0.47 1 calc PR C 1
H54C H 0.4771 0.1501 0.6033 0.094 Uiso 0.47 1 calc PR C 1
C55A C 0.5162(8) 0.0734(4) 0.5483(7) 0.061(4) Uiso 0.47 1 d PD C 1
H55A H 0.5534 0.0593 0.5845 0.092 Uiso 0.47 1 calc PR C 1
H55B H 0.5125 0.0552 0.5079 0.092 Uiso 0.47 1 calc PR C 1
H55C H 0.4644 0.0753 0.5607 0.092 Uiso 0.47 1 calc PR C 1
C53B C 0.6291(6) 0.1273(5) 0.5383(6) 0.044(4) Uiso 0.53 1 d PD C 2
H53D H 0.6403 0.1256 0.4932 0.066 Uiso 0.53 1 calc PR C 2
H53E H 0.6603 0.1047 0.5664 0.066 Uiso 0.53 1 calc PR C 2
H53F H 0.6426 0.1573 0.5567 0.066 Uiso 0.53 1 calc PR C 2
C54B C 0.5256(8) 0.1290(5) 0.6014(5) 0.061(4) Uiso 0.53 1 d PD C 2
H54D H 0.4710 0.1208 0.6022 0.092 Uiso 0.53 1 calc PR C 2
H54E H 0.5329 0.1613 0.6102 0.092 Uiso 0.53 1 calc PR C 2
H54F H 0.5608 0.1120 0.6356 0.092 Uiso 0.53 1 calc PR C 2
C55B C 0.5246(6) 0.0657(3) 0.5203(5) 0.047(3) Uiso 0.53 1 d PD C 2
H55D H 0.5365 0.0582 0.4767 0.070 Uiso 0.53 1 calc PR C 2
H55E H 0.4689 0.0599 0.5201 0.070 Uiso 0.53 1 calc PR C 2
H55F H 0.5568 0.0472 0.5545 0.070 Uiso 0.53 1 calc PR C 2
O17 O -0.04466(19) 0.28644(11) 0.34355(15) 0.0384(8) Uani 1 1 d . . .
O18 O -0.03523(19) 0.35936(11) 0.37372(15) 0.0372(8) Uani 1 1 d . . .
C56 C -0.0663(3) 0.32765(17) 0.3379(2) 0.0395(12) Uani 1 1 d . C .
C57 C -0.1349(3) 0.33777(18) 0.2808(2) 0.0516(14) Uani 1 1 d D . .
C58A C -0.1757(5) 0.3812(2) 0.2917(4) 0.057(2) Uani 0.73 1 d PD C 1
H58A H -0.1403 0.4065 0.2889 0.085 Uiso 0.73 1 calc PR C 1
H58B H -0.1901 0.3808 0.3357 0.085 Uiso 0.73 1 calc PR C 1
H58C H -0.2232 0.3844 0.2576 0.085 Uiso 0.73 1 calc PR C 1
C59A C -0.0951(5) 0.3418(5) 0.2201(4) 0.097(4) Uani 0.73 1 d PD C 1
H59A H -0.0730 0.3126 0.2111 0.145 Uiso 0.73 1 calc PR C 1
H59B H -0.0529 0.3642 0.2292 0.145 Uiso 0.73 1 calc PR C 1
H59C H -0.1339 0.3512 0.1814 0.145 Uiso 0.73 1 calc PR C 1
C60A C -0.1941(6) 0.2990(3) 0.2726(7) 0.105(4) Uani 0.73 1 d PD C 1
H60A H -0.1659 0.2702 0.2767 0.158 Uiso 0.73 1 calc PR C 1
H60B H -0.2281 0.3008 0.2286 0.158 Uiso 0.73 1 calc PR C 1
H60C H -0.2262 0.3010 0.3071 0.158 Uiso 0.73 1 calc PR C 1
C58B C -0.128(3) 0.3852(8) 0.254(2) 0.149(15) Uiso 0.27 1 d PD C 2
H58D H -0.1404 0.4072 0.2864 0.224 Uiso 0.27 1 calc PR C 2
H58E H -0.1642 0.3888 0.2119 0.224 Uiso 0.27 1 calc PR C 2
H58F H -0.0738 0.3902 0.2476 0.224 Uiso 0.27 1 calc PR C 2
C59B C -0.1414(17) 0.3067(8) 0.2206(10) 0.073(7) Uiso 0.27 1 d PD C 2
H59D H -0.1879 0.3149 0.1876 0.110 Uiso 0.27 1 calc PR C 2
H59E H -0.1461 0.2755 0.2346 0.110 Uiso 0.27 1 calc PR C 2
H59F H -0.0943 0.3099 0.2009 0.110 Uiso 0.27 1 calc PR C 2
C60B C -0.2056(19) 0.3192(15) 0.308(2) 0.16(2) Uiso 0.27 1 d PD C 2
H60D H -0.2106 0.3353 0.3485 0.234 Uiso 0.27 1 calc PR C 2
H60E H -0.1976 0.2871 0.3177 0.234 Uiso 0.27 1 calc PR C 2
H60F H -0.2536 0.3233 0.2745 0.234 Uiso 0.27 1 calc PR C 2
O19 O 0.40845(19) 0.23271(12) 0.24532(16) 0.0435(8) Uani 1 1 d . . .
O20 O 0.4232(2) 0.29148(11) 0.31033(18) 0.0499(10) Uani 1 1 d . . .
C61 C 0.4047(3) 0.27456(19) 0.2538(3) 0.0408(12) Uani 1 1 d . C .
C62 C 0.3770(3) 0.30398(19) 0.1922(3) 0.0558(15) Uani 1 1 d D . .
C63A C 0.4093(7) 0.2870(4) 0.1350(5) 0.065(3) Uiso 0.58 1 d PD C 1
H63A H 0.3921 0.3065 0.0964 0.097 Uiso 0.58 1 calc PR C 1
H63B H 0.3903 0.2563 0.1244 0.097 Uiso 0.58 1 calc PR C 1
H63C H 0.4668 0.2869 0.1462 0.097 Uiso 0.58 1 calc PR C 1
C64A C 0.3973(7) 0.3544(3) 0.2115(6) 0.063(3) Uiso 0.58 1 d PD C 1
H64A H 0.3737 0.3627 0.2496 0.094 Uiso 0.58 1 calc PR C 1
H64B H 0.3765 0.3739 0.1737 0.094 Uiso 0.58 1 calc PR C 1
H64C H 0.4545 0.3580 0.2231 0.094 Uiso 0.58 1 calc PR C 1
C65A C 0.2868(6) 0.3020(4) 0.1809(6) 0.080(4) Uiso 0.58 1 d PD C 1
H65A H 0.2687 0.3140 0.2199 0.120 Uiso 0.58 1 calc PR C 1
H65B H 0.2695 0.2706 0.1737 0.120 Uiso 0.58 1 calc PR C 1
H65C H 0.2646 0.3199 0.1417 0.120 Uiso 0.58 1 calc PR C 1
C63B C 0.4454(7) 0.3013(5) 0.1518(6) 0.049(3) Uiso 0.42 1 d PD C 2
H63D H 0.4586 0.2697 0.1456 0.073 Uiso 0.42 1 calc PR C 2
H63E H 0.4917 0.3170 0.1762 0.073 Uiso 0.42 1 calc PR C 2
H63F H 0.4286 0.3155 0.1083 0.073 Uiso 0.42 1 calc PR C 2
C64B C 0.3536(13) 0.3510(5) 0.2038(11) 0.103(7) Uiso 0.42 1 d PD C 2
H64D H 0.3383 0.3664 0.1610 0.155 Uiso 0.42 1 calc PR C 2
H64E H 0.3979 0.3669 0.2308 0.155 Uiso 0.42 1 calc PR C 2
H64F H 0.3091 0.3508 0.2271 0.155 Uiso 0.42 1 calc PR C 2
C65B C 0.3105(10) 0.2804(6) 0.1432(9) 0.101(6) Uiso 0.42 1 d PD C 2
H65D H 0.3259 0.2494 0.1359 0.152 Uiso 0.42 1 calc PR C 2
H65E H 0.3010 0.2967 0.1008 0.152 Uiso 0.42 1 calc PR C 2
H65F H 0.2624 0.2803 0.1618 0.152 Uiso 0.42 1 calc PR C 2
O21 O 0.13701(19) 0.34540(11) 0.57156(16) 0.0422(8) Uani 1 1 d . . .
O22 O 0.21454(19) 0.37142(11) 0.50609(17) 0.0439(9) Uani 1 1 d . . .
C66 C 0.2030(3) 0.35985(18) 0.5622(3) 0.0452(13) Uani 1 1 d . C .
C67 C 0.2684(3) 0.3648(2) 0.6238(3) 0.075(2) Uani 1 1 d D . .
C68A C 0.3453(7) 0.3830(5) 0.6057(7) 0.092(5) Uiso 0.58 1 d PD C 1
H68A H 0.3656 0.3612 0.5773 0.138 Uiso 0.58 1 calc PR C 1
H68B H 0.3843 0.3877 0.6465 0.138 Uiso 0.58 1 calc PR C 1
H68C H 0.3348 0.4116 0.5820 0.138 Uiso 0.58 1 calc PR C 1
C69A C 0.2727(8) 0.3201(4) 0.6626(6) 0.056(3) Uiso 0.58 1 d PD C 1
H69A H 0.2882 0.2959 0.6354 0.084 Uiso 0.58 1 calc PR C 1
H69B H 0.2211 0.3133 0.6731 0.084 Uiso 0.58 1 calc PR C 1
H69C H 0.3115 0.3228 0.7039 0.084 Uiso 0.58 1 calc PR C 1
C70A C 0.2453(8) 0.4039(4) 0.6638(7) 0.063(3) Uiso 0.58 1 d PD C 1
H70A H 0.2853 0.4079 0.7041 0.095 Uiso 0.58 1 calc PR C 1
H70B H 0.1945 0.3975 0.6762 0.095 Uiso 0.58 1 calc PR C 1
H70C H 0.2413 0.4314 0.6370 0.095 Uiso 0.58 1 calc PR C 1
C68B C 0.3485(7) 0.3613(6) 0.6006(7) 0.054(4) Uiso 0.42 1 d PD C 2
H68D H 0.3514 0.3845 0.5671 0.081 Uiso 0.42 1 calc PR C 2
H68E H 0.3535 0.3315 0.5814 0.081 Uiso 0.42 1 calc PR C 2
H68F H 0.3913 0.3658 0.6388 0.081 Uiso 0.42 1 calc PR C 2
C69B C 0.2651(19) 0.3328(8) 0.6786(12) 0.147(13) Uiso 0.42 1 d PD C 2
H69D H 0.3079 0.3393 0.7160 0.221 Uiso 0.42 1 calc PR C 2
H69E H 0.2706 0.3020 0.6630 0.221 Uiso 0.42 1 calc PR C 2
H69F H 0.2146 0.3358 0.6931 0.221 Uiso 0.42 1 calc PR C 2
C70B C 0.248(3) 0.4126(8) 0.6462(19) 0.20(2) Uiso 0.42 1 d PD C 2
H70D H 0.2493 0.4341 0.6101 0.305 Uiso 0.42 1 calc PR C 2
H70E H 0.2865 0.4216 0.6854 0.305 Uiso 0.42 1 calc PR C 2
H70F H 0.1954 0.4124 0.6573 0.305 Uiso 0.42 1 calc PR C 2
O23 O 0.53944(19) 0.26618(11) 0.43547(17) 0.0437(9) Uani 1 1 d . . .
O24 O 0.6640(2) 0.27159(15) 0.4231(2) 0.0726(13) Uani 1 1 d . . .
C71 C 0.6107(3) 0.27705(19) 0.4562(3) 0.0539(15) Uani 1 1 d . C .
C72 C 0.6308(4) 0.2976(2) 0.5264(3) 0.0663(18) Uani 1 1 d . . .
C73 C 0.6068(4) 0.2643(3) 0.5755(3) 0.084(2) Uani 1 1 d . C .
H73A H 0.6375 0.2366 0.5755 0.125 Uiso 1 1 calc R . .
H73B H 0.5508 0.2574 0.5623 0.125 Uiso 1 1 calc R . .
H73C H 0.6169 0.2775 0.6201 0.125 Uiso 1 1 calc R . .
C74 C 0.5835(4) 0.3407(3) 0.5260(4) 0.097(3) Uani 1 1 d . C .
H74A H 0.5956 0.3548 0.5700 0.145 Uiso 1 1 calc R . .
H74B H 0.5273 0.3337 0.5150 0.145 Uiso 1 1 calc R . .
H74C H 0.5972 0.3614 0.4927 0.145 Uiso 1 1 calc R . .
C75 C 0.7191(4) 0.3072(3) 0.5436(4) 0.097(3) Uani 1 1 d . C .
H75A H 0.7483 0.2790 0.5434 0.145 Uiso 1 1 calc R . .
H75B H 0.7319 0.3210 0.5877 0.145 Uiso 1 1 calc R . .
H75C H 0.7337 0.3278 0.5105 0.145 Uiso 1 1 calc R . .
O25 O 0.1084(2) 0.41198(10) 0.38151(16) 0.0437(9) Uani 1 1 d . . .
O26 O 0.0996(3) 0.48296(11) 0.4127(2) 0.0696(13) Uani 1 1 d . . .
C76 C 0.1079(3) 0.45379(17) 0.3706(3) 0.0490(14) Uani 1 1 d . C .
C77 C 0.1161(4) 0.47020(16) 0.3012(3) 0.0580(16) Uani 1 1 d D . .
C78A C 0.1294(7) 0.4327(4) 0.2565(5) 0.043(3) Uiso 0.50 1 d PD C 1
H78A H 0.1764 0.4159 0.2768 0.065 Uiso 0.50 1 calc PR C 1
H78B H 0.1367 0.4450 0.2137 0.065 Uiso 0.50 1 calc PR C 1
H78C H 0.0838 0.4126 0.2495 0.065 Uiso 0.50 1 calc PR C 1
C79A C 0.1840(7) 0.5076(4) 0.3134(6) 0.043(3) Uiso 0.50 1 d PD C 1
H79A H 0.2331 0.4940 0.3365 0.064 Uiso 0.50 1 calc PR C 1
H79B H 0.1688 0.5320 0.3405 0.064 Uiso 0.50 1 calc PR C 1
H79C H 0.1917 0.5197 0.2705 0.064 Uiso 0.50 1 calc PR C 1
C80A C 0.0386(8) 0.4916(7) 0.2713(9) 0.075(5) Uiso 0.50 1 d PD C 1
H80A H 0.0280 0.5168 0.2994 0.113 Uiso 0.50 1 calc PR C 1
H80B H -0.0034 0.4693 0.2684 0.113 Uiso 0.50 1 calc PR C 1
H80C H 0.0409 0.5028 0.2267 0.113 Uiso 0.50 1 calc PR C 1
C78B C 0.1593(7) 0.4348(4) 0.2649(6) 0.044(3) Uiso 0.50 1 d PD C 2
H78D H 0.1324 0.4058 0.2641 0.065 Uiso 0.50 1 calc PR C 2
H78E H 0.2137 0.4316 0.2885 0.065 Uiso 0.50 1 calc PR C 2
H78F H 0.1590 0.4448 0.2192 0.065 Uiso 0.50 1 calc PR C 2
C79B C 0.1526(8) 0.5147(4) 0.3008(6) 0.057(4) Uiso 0.50 1 d PD C 2
H79D H 0.1551 0.5232 0.2549 0.085 Uiso 0.50 1 calc PR C 2
H79E H 0.2058 0.5138 0.3274 0.085 Uiso 0.50 1 calc PR C 2
H79F H 0.1212 0.5369 0.3196 0.085 Uiso 0.50 1 calc PR C 2
C80B C 0.0304(9) 0.4771(8) 0.2616(12) 0.129(11) Uiso 0.50 1 d PD C 2
H80D H 0.0015 0.4487 0.2601 0.193 Uiso 0.50 1 calc PR C 2
H80E H 0.0323 0.4869 0.2162 0.193 Uiso 0.50 1 calc PR C 2
H80F H 0.0039 0.5001 0.2837 0.193 Uiso 0.50 1 calc PR C 2
N91A N 0.6153(16) 0.3291(10) 0.2357(13) 0.242(12) Uiso 0.50 1 d PD D 1
C91A C 0.6006(15) 0.3448(7) 0.2856(12) 0.122(7) Uiso 0.50 1 d PD D 1
C92A C 0.5761(13) 0.3662(8) 0.3378(10) 0.127(5) Uiso 0.50 1 d PD D 1
H92A H 0.5597 0.3969 0.3246 0.190 Uiso 0.50 1 calc PR D 1
H92B H 0.6195 0.3671 0.3761 0.190 Uiso 0.50 1 calc PR D 1
H92C H 0.5318 0.3497 0.3498 0.190 Uiso 0.50 1 calc PR D 1
N91B N 0.6158(14) 0.4328(8) 0.3035(11) 0.200(9) Uiso 0.50 1 d PD E 2
C91B C 0.6061(11) 0.3945(6) 0.3113(9) 0.104(5) Uiso 0.50 1 d PD E 2
C92B C 0.6040(15) 0.3488(7) 0.3272(13) 0.127(5) Uiso 0.50 1 d PD E 2
H92D H 0.6122 0.3307 0.2891 0.190 Uiso 0.50 1 calc PR E 2
H92E H 0.5528 0.3414 0.3381 0.190 Uiso 0.50 1 calc PR E 2
H92F H 0.6456 0.3422 0.3655 0.190 Uiso 0.50 1 calc PR E 2
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'
Y Y -2.7962 3.5667 '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
O2 Y1 O3 107.96(10) . . ?
O2 Y1 O11 148.16(11) . . ?
O3 Y1 O11 88.39(11) . . ?
O2 Y1 O13 86.50(11) . . ?
O3 Y1 O13 149.52(11) . . ?
O11 Y1 O13 92.77(11) . . ?
O2 Y1 O4 66.04(10) . . ?
O3 Y1 O4 82.24(10) . . ?
O11 Y1 O4 145.00(11) . . ?
O13 Y1 O4 79.46(11) . . ?
O2 Y1 O1 83.29(11) . . ?
O3 Y1 O1 64.06(10) . . ?
O11 Y1 O1 79.66(11) . . ?
O13 Y1 O1 145.96(11) . . ?
O4 Y1 O1 124.46(11) . . ?
O2 Y1 N1 69.13(11) . . ?
O3 Y1 N1 130.85(11) . . ?
O11 Y1 N1 79.47(12) . . ?
O13 Y1 N1 79.08(11) . . ?
O4 Y1 N1 131.00(11) . . ?
O1 Y1 N1 66.93(11) . . ?
O2 Y1 N2 132.64(11) . . ?
O3 Y1 N2 68.21(11) . . ?
O11 Y1 N2 78.50(12) . . ?
O13 Y1 N2 82.18(12) . . ?
O4 Y1 N2 66.70(11) . . ?
O1 Y1 N2 127.54(11) . . ?
N1 Y1 N2 150.18(12) . . ?
O9 Y2 O23 84.49(11) . . ?
O9 Y2 O16 82.45(11) . . ?
O23 Y2 O16 77.46(12) . . ?
O9 Y2 O5 69.70(10) . . ?
O23 Y2 O5 146.29(11) . . ?
O16 Y2 O5 77.95(11) . . ?
O9 Y2 O6 157.52(11) . . ?
O23 Y2 O6 73.72(11) . . ?
O16 Y2 O6 97.81(12) . . ?
O5 Y2 O6 132.52(11) . . ?
O9 Y2 O19 105.55(11) . . ?
O23 Y2 O19 129.23(12) . . ?
O16 Y2 O19 152.13(12) . . ?
O5 Y2 O19 79.98(11) . . ?
O6 Y2 O19 84.75(12) . . ?
O9 Y2 O20 84.55(11) . . ?
O23 Y2 O20 79.11(13) . . ?
O16 Y2 O20 154.14(12) . . ?
O5 Y2 O20 117.96(12) . . ?
O6 Y2 O20 85.95(12) . . ?
O19 Y2 O20 53.50(12) . . ?
O9 Y2 N3 135.81(11) . . ?
O23 Y2 N3 129.43(11) . . ?
O16 Y2 N3 79.66(11) . . ?
O5 Y2 N3 67.19(10) . . ?
O6 Y2 N3 65.55(11) . . ?
O19 Y2 N3 76.20(12) . . ?
O20 Y2 N3 124.41(11) . . ?
O10 Y3 O25 84.33(11) . . ?
O10 Y3 O7 71.83(10) . . ?
O25 Y3 O7 146.03(11) . . ?
O10 Y3 O18 82.10(11) . . ?
O25 Y3 O18 77.58(12) . . ?
O7 Y3 O18 75.51(11) . . ?
O10 Y3 O8 153.96(11) . . ?
O25 Y3 O8 75.08(11) . . ?
O7 Y3 O8 133.36(11) . . ?
O18 Y3 O8 108.21(12) . . ?
O10 Y3 O21 103.44(11) . . ?
O25 Y3 O21 132.20(12) . . ?
O7 Y3 O21 78.09(11) . . ?
O18 Y3 O21 149.74(11) . . ?
O8 Y3 O21 79.91(12) . . ?
O10 Y3 O22 82.34(11) . . ?
O25 Y3 O22 81.13(12) . . ?
O7 Y3 O22 117.89(11) . . ?
O18 Y3 O22 154.69(11) . . ?
O8 Y3 O22 78.92(12) . . ?
O21 Y3 O22 54.23(11) . . ?
O10 Y3 N4 139.94(11) . . ?
O25 Y3 N4 124.90(11) . . ?
O7 Y3 N4 69.33(11) . . ?
O18 Y3 N4 79.17(11) . . ?
O8 Y3 N4 66.10(11) . . ?
O21 Y3 N4 77.89(11) . . ?
O22 Y3 N4 124.86(11) . . ?
O5 Mn1 O1 173.55(13) . . ?
O5 Mn1 O3 94.46(12) . . ?
O1 Mn1 O3 80.31(13) . . ?
O5 Mn1 O15 92.65(13) . . ?
O1 Mn1 O15 92.81(13) . . ?
O3 Mn1 O15 172.04(13) . . ?
O5 Mn1 O9 79.39(12) . . ?
O1 Mn1 O9 97.23(12) . . ?
O3 Mn1 O9 95.25(12) . . ?
O15 Mn1 O9 89.56(13) . . ?
O5 Mn1 O12 93.41(12) . . ?
O1 Mn1 O12 90.46(13) . . ?
O3 Mn1 O12 90.87(12) . . ?
O15 Mn1 O12 85.14(13) . . ?
O9 Mn1 O12 170.88(11) . . ?
O7 Mn2 O4 174.44(13) . . ?
O7 Mn2 O2 94.10(12) . . ?
O4 Mn2 O2 81.54(13) . . ?
O7 Mn2 O17 91.72(13) . . ?
O4 Mn2 O17 92.82(13) . . ?
O2 Mn2 O17 173.54(13) . . ?
O7 Mn2 O10 81.65(12) . . ?
O4 Mn2 O10 95.09(12) . . ?
O2 Mn2 O10 93.09(12) . . ?
O17 Mn2 O10 90.54(13) . . ?
O7 Mn2 O14 92.99(12) . . ?
O4 Mn2 O14 90.42(13) . . ?
O2 Mn2 O14 89.51(12) . . ?
O17 Mn2 O14 87.37(13) . . ?
O10 Mn2 O14 174.19(12) . . ?
C1 N1 C3 113.4(5) . . ?
C1 N1 C5 109.1(4) . . ?
C3 N1 C5 110.5(4) . . ?
C1 N1 Y1 107.8(3) . . ?
C3 N1 Y1 105.1(3) . . ?
C5 N1 Y1 110.9(3) . . ?
C2 C1 N1 121.3(5) . . ?
C2 C1 H1A 107.0 . . ?
N1 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
N1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.8 . . ?
C1 C2 O1 119.0(5) . . ?
C1 C2 H2A 107.6 . . ?
O1 C2 H2A 107.6 . . ?
C1 C2 H2B 107.6 . . ?
O1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.0 . . ?
C2 O1 Mn1 125.3(4) . . ?
C2 O1 Y1 122.4(3) . . ?
Mn1 O1 Y1 103.51(13) . . ?
N1 C3 C4 113.7(4) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O2 C4 C3 110.9(4) . . ?
O2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 O2 Mn2 124.7(3) . . ?
C4 O2 Y1 123.7(3) . . ?
Mn2 O2 Y1 104.84(13) . . ?
N1 C5 C6 117.6(5) . . ?
N1 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
N1 C5 H5B 107.9 . . ?
C6 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C7A C6 C5 115.1(6) . . ?
C5 C6 C7B 108.0(8) . . ?
C7A C6 H6A1 108.5 . . ?
C5 C6 H6A1 108.5 . . ?
C7A C6 H6A2 108.5 . . ?
C5 C6 H6A2 108.5 . . ?
H6A1 C6 H6A2 107.5 . . ?
C5 C6 H6B1 109.2 . . ?
C7A C6 H6B2 110.5 . . ?
C5 C6 H6B2 107.9 . . ?
C7B C6 H6B2 138.1 . . ?
H6B1 C6 H6B2 107.4 . . ?
C8A C7A C6 108.5(8) . . ?
C8A C7A H7A1 110.0 . . ?
C6 C7A H7A1 110.0 . . ?
C8A C7A H7A2 110.0 . . ?
C6 C7A H7A2 110.0 . . ?
H7A1 C7A H7A2 108.4 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C8B C7B C6 116.7(16) . . ?
C8B C7B H7B1 108.1 . . ?
C6 C7B H7B1 108.1 . . ?
C8B C7B H7B2 108.1 . . ?
C6 C7B H7B2 108.1 . . ?
H7B1 C7B H7B2 107.3 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C11A N2 C9 123.0(5) . . ?
C11A N2 C13A 106.2(8) . . ?
C9 N2 C13A 102.0(7) . . ?
C9 N2 C13B 118.7(7) . . ?
C9 N2 C11B 99.6(6) . . ?
C13B N2 C11B 114.9(8) . . ?
C11A N2 Y1 102.3(4) . . ?
C9 N2 Y1 106.0(3) . . ?
C13A N2 Y1 118.5(6) . . ?
C13B N2 Y1 105.6(5) . . ?
C11B N2 Y1 111.8(4) . . ?
N2 C9 C10 113.7(4) . . ?
N2 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O3 C10 C9 110.3(4) . . ?
O3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 O3 Mn1 125.6(3) . . ?
C10 O3 Y1 122.9(3) . . ?
Mn1 O3 Y1 105.85(13) . . ?
N2 C11A C12A 112.1(7) . . ?
N2 C11A H11A 109.2 . . ?
C12A C11A H11A 109.2 . . ?
N2 C11A H11B 109.2 . . ?
C12A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
O4 C12A C11A 107.5(7) . . ?
O4 C12A H12A 110.2 . . ?
C11A C12A H12A 110.2 . . ?
O4 C12A H12B 110.2 . . ?
C11A C12A H12B 110.2 . . ?
H12A C12A H12B 108.5 . . ?
C12B C11B N2 111.9(8) . . ?
C12B C11B H11C 109.2 . . ?
N2 C11B H11C 109.2 . . ?
C12B C11B H11D 109.2 . . ?
N2 C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
C11B C12B O4 108.8(8) . . ?
C11B C12B H12C 109.9 . . ?
O4 C12B H12C 109.9 . . ?
C11B C12B H12D 109.9 . . ?
O4 C12B H12D 109.9 . . ?
H12C C12B H12D 108.3 . . ?
C12A O4 Mn2 128.0(4) . . ?
C12B O4 Mn2 116.6(4) . . ?
C12A O4 Y1 126.0(4) . . ?
C12B O4 Y1 118.4(5) . . ?
Mn2 O4 Y1 102.91(13) . . ?
N2 C13A C14A 118.3(11) . . ?
N2 C13A H13A 107.7 . . ?
C14A C13A H13A 107.7 . . ?
N2 C13A H13B 107.7 . . ?
C14A C13A H13B 107.7 . . ?
H13A C13A H13B 107.1 . . ?
C15A C14A C13A 106.1(11) . . ?
C15A C14A H14A 110.5 . . ?
C13A C14A H14A 110.5 . . ?
C15A C14A H14B 110.5 . . ?
C13A C14A H14B 110.5 . . ?
H14A C14A H14B 108.7 . . ?
C14A C15A C16A 105.3(14) . . ?
C14A C15A H15A 110.7 . . ?
C16A C15A H15A 110.7 . . ?
C14A C15A H15B 110.7 . . ?
C16A C15A H15B 110.7 . . ?
H15A C15A H15B 108.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14B C13B N2 114.1(10) . . ?
C14B C13B H13C 108.7 . . ?
N2 C13B H13C 108.7 . . ?
C14B C13B H13D 108.7 . . ?
N2 C13B H13D 108.7 . . ?
H13C C13B H13D 107.6 . . ?
C13B C14B C15B 112.5(10) . . ?
C13B C14B H14C 109.1 . . ?
C15B C14B H14C 109.1 . . ?
C13B C14B H14D 109.1 . . ?
C15B C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
C16B C15B C14B 115.0(14) . . ?
C16B C15B H15C 108.5 . . ?
C14B C15B H15C 108.5 . . ?
C16B C15B H15D 108.5 . . ?
C14B C15B H15D 108.5 . . ?
H15C C15B H15D 107.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C17 N3 C19 111.1(4) . . ?
C17 N3 C21 111.7(4) . . ?
C19 N3 C21 111.9(4) . . ?
C17 N3 Y2 103.9(3) . . ?
C19 N3 Y2 104.1(3) . . ?
C21 N3 Y2 113.6(3) . . ?
N3 C17 C18 110.8(4) . . ?
N3 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O5 C18 C17 108.5(4) . . ?
O5 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O5 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C18 O5 Mn1 124.0(3) . . ?
C18 O5 Y2 124.5(2) . . ?
Mn1 O5 Y2 105.92(12) . . ?
N3 C19 C20 110.8(4) . . ?
N3 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 C19 106.9(4) . . ?
O6 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O6 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C20 O6 Y2 126.8(3) . . ?
C20 O6 H6 113(4) . . ?
Y2 O6 H6 108(4) . . ?
N3 C21 C22 117.3(4) . . ?
N3 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
N3 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C21 111.3(5) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.0(5) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 N4 C29 111.9(4) . . ?
C27 N4 C25 110.9(3) . . ?
C29 N4 C25 111.5(4) . . ?
C27 N4 Y3 104.4(3) . . ?
C29 N4 Y3 112.3(3) . . ?
C25 N4 Y3 105.5(2) . . ?
N4 C25 C26 111.7(4) . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
O7 C26 C25 108.4(4) . . ?
O7 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C26 O7 Mn2 123.5(3) . . ?
C26 O7 Y3 120.3(2) . . ?
Mn2 O7 Y3 104.40(12) . . ?
N4 C27 C28 110.1(4) . . ?
N4 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N4 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O8 C28 C27 107.5(4) . . ?
O8 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O8 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 O8 Y3 124.9(3) . . ?
C28 O8 H8 108(4) . . ?
Y3 O8 H8 108(4) . . ?
N4 C29 C30 117.3(4) . . ?
N4 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
N4 C29 H29B 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C31 C30 C29 110.8(4) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 111.1(6) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
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 . . ?
C37A N5A C33A 110.2(7) . . ?
C37A N5A C35A 114.1(7) . . ?
C33A N5A C35A 113.9(7) . . ?
C37A N5A H51 105.9 . . ?
C33A N5A H51 105.9 . . ?
C35A N5A H51 105.9 . . ?
N5A C33A C34A 115.5(7) . . ?
N5A C33A H33A 108.4 . . ?
C34A C33A H33A 108.4 . . ?
N5A C33A H33B 108.4 . . ?
C34A C33A H33B 108.4 . . ?
H33A C33A H33B 107.5 . . ?
O9 C34A C33A 110.8(7) . . ?
O9 C34A H34A 109.5 . . ?
C33A C34A H34A 109.5 . . ?
O9 C34A H34B 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 108.1 . . ?
C37B N5B C35B 110.7(8) . . ?
C37B N5B C33B 114.3(9) . . ?
C35B N5B C33B 112.7(9) . . ?
C37B N5B H52 106.2 . . ?
C35B N5B H52 106.2 . . ?
C33B N5B H52 106.2 . . ?
N5B C33B C34B 107.3(8) . . ?
N5B C33B H33C 110.3 . . ?
C34B C33B H33C 110.3 . . ?
N5B C33B H33D 110.3 . . ?
C34B C33B H33D 110.3 . . ?
H33C C33B H33D 108.5 . . ?
O9 C34B C33B 114.1(8) . . ?
O9 C34B H34C 108.7 . . ?
C33B C34B H34C 108.7 . . ?
O9 C34B H34D 108.7 . . ?
C33B C34B H34D 108.7 . . ?
H34C C34B H34D 107.6 . . ?
C34B O9 Mn1 125.9(5) . . ?
C34A O9 Mn1 112.7(4) . . ?
C34B O9 Y2 131.3(5) . . ?
C34A O9 Y2 128.2(4) . . ?
Mn1 O9 Y2 100.78(12) . . ?
C36A C35A N5A 109.0(7) . . ?
C36A C35A H35A 109.9 . . ?
N5A C35A H35A 109.9 . . ?
C36A C35A H35B 109.9 . . ?
N5A C35A H35B 109.9 . . ?
H35A C35A H35B 108.3 . . ?
O10 C36A C35A 113.3(7) . . ?
O10 C36A H36A 108.9 . . ?
C35A C36A H36A 108.9 . . ?
O10 C36A H36B 108.9 . . ?
C35A C36A H36B 108.9 . . ?
H36A C36A H36B 107.7 . . ?
N5B C35B C36B 116.1(9) . . ?
N5B C35B H35C 108.3 . . ?
C36B C35B H35C 108.3 . . ?
N5B C35B H35D 108.3 . . ?
C36B C35B H35D 108.3 . . ?
H35C C35B H35D 107.4 . . ?
O10 C36B C35B 111.0(9) . . ?
O10 C36B H36C 109.4 . . ?
C35B C36B H36C 109.4 . . ?
O10 C36B H36D 109.4 . . ?
C35B C36B H36D 109.4 . . ?
H36C C36B H36D 108.0 . . ?
C36A O10 Mn2 126.6(4) . . ?
C36B O10 Mn2 110.9(5) . . ?
C36A O10 Y3 131.2(4) . . ?
C36B O10 Y3 130.0(5) . . ?
Mn2 O10 Y3 99.32(11) . . ?
N5A C37A C38A 111.2(8) . . ?
N5A C37A H37A 109.4 . . ?
C38A C37A H37A 109.4 . . ?
N5A C37A H37B 109.4 . . ?
C38A C37A H37B 109.4 . . ?
H37A C37A H37B 108.0 . . ?
C37A C38A C39A 111.7(10) . . ?
C37A C38A H38A 109.3 . . ?
C39A C38A H38A 109.3 . . ?
C37A C38A H38B 109.3 . . ?
C39A C38A H38B 109.3 . . ?
H38A C38A H38B 107.9 . . ?
C38A C39A C40 117.2(11) . . ?
C38A C39A H39A 108.0 . . ?
C40 C39A H39A 108.0 . . ?
C38A C39A H39B 108.0 . . ?
C40 C39A H39B 108.0 . . ?
H39A C39A H39B 107.2 . . ?
N5B C37B C38B 113.8(9) . . ?
N5B C37B H37C 108.8 . . ?
C38B C37B H37C 108.8 . . ?
N5B C37B H37D 108.8 . . ?
C38B C37B H37D 108.8 . . ?
H37C C37B H37D 107.7 . . ?
C37B C38B C39B 107.4(11) . . ?
C37B C38B H38C 110.2 . . ?
C39B C38B H38C 110.2 . . ?
C37B C38B H38D 110.2 . . ?
C39B C38B H38D 110.2 . . ?
H38C C38B H38D 108.5 . . ?
C40 C39B C38B 100.9(13) . . ?
C40 C39B H39C 111.6 . . ?
C38B C39B H39C 111.6 . . ?
C40 C39B H39D 111.6 . . ?
C38B C39B H39D 111.6 . . ?
H39C C39B H39D 109.4 . . ?
C39A C40 H40A 109.5 . . ?
C39A C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39A C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39B C40 H40D 103.6 . . ?
C39B C40 H40E 110.9 . . ?
H40A C40 H40E 109.7 . . ?
H40D C40 H40E 109.4 . . ?
C39B C40 H40F 113.8 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C41 O11 Y1 132.7(3) . . ?
C41 O12 Mn1 129.0(3) . . ?
O12 C41 O11 125.5(4) . . ?
O12 C41 C42 117.6(4) . . ?
O11 C41 C42 117.0(4) . . ?
C45A C42 C43A 113.5(6) . . ?
C43B C42 C41 112.7(10) . . ?
C45A C42 C41 110.4(5) . . ?
C43A C42 C41 112.0(4) . . ?
C43B C42 C45B 114.3(13) . . ?
C41 C42 C45B 110.5(8) . . ?
C45A C42 C44A 109.8(6) . . ?
C43A C42 C44A 104.9(6) . . ?
C41 C42 C44A 105.9(5) . . ?
C43B C42 C44B 112.2(14) . . ?
C41 C42 C44B 103.8(10) . . ?
C45B C42 C44B 102.3(12) . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C45A H45A 109.5 . . ?
C42 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42 C45B H45D 109.5 . . ?
C42 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C46 O13 Y1 132.1(3) . . ?
C46 O14 Mn2 129.5(3) . . ?
O14 C46 O13 125.6(4) . . ?
O14 C46 C47 116.8(4) . . ?
O13 C46 C47 117.6(4) . . ?
C49 C47 C50 114.7(6) . . ?
C49 C47 C46 110.3(4) . . ?
C50 C47 C46 106.9(4) . . ?
C49 C47 C48 107.9(5) . . ?
C50 C47 C48 107.0(5) . . ?
C46 C47 C48 110.0(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O15 Mn1 131.3(3) . . ?
C51 O16 Y2 133.2(3) . . ?
O16 C51 O15 125.1(4) . . ?
O16 C51 C52 119.5(4) . . ?
O15 C51 C52 115.4(4) . . ?
C54B C52 C53B 108.4(8) . . ?
C55A C52 C51 114.6(7) . . ?
C54B C52 C51 112.7(7) . . ?
C53B C52 C51 112.6(6) . . ?
C55A C52 C53A 113.1(9) . . ?
C51 C52 C53A 109.4(6) . . ?
C54B C52 C55B 108.5(7) . . ?
C53B C52 C55B 109.6(8) . . ?
C51 C52 C55B 104.9(5) . . ?
C55A C52 C54A 106.6(9) . . ?
C51 C52 C54A 100.8(6) . . ?
C53A C52 C54A 111.6(9) . . ?
C52 C53A H53A 109.5 . . ?
C52 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52 C54A H54A 109.5 . . ?
C52 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C55A H55A 109.5 . . ?
C52 C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C52 C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C52 C53B H53D 109.5 . . ?
C52 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52 C55B H55D 109.5 . . ?
C52 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C56 O17 Mn2 130.0(3) . . ?
C56 O18 Y3 132.7(3) . . ?
O18 C56 O17 125.5(4) . . ?
O18 C56 C57 119.1(4) . . ?
O17 C56 C57 115.4(4) . . ?
C58A C57 C60A 109.8(7) . . ?
C58B C57 C59B 105.7(19) . . ?
C58B C57 C56 110.4(16) . . ?
C58A C57 C56 111.9(5) . . ?
C60A C57 C56 110.1(5) . . ?
C59B C57 C56 115.2(11) . . ?
C58A C57 C59A 110.3(6) . . ?
C60A C57 C59A 111.3(8) . . ?
C56 C57 C59A 103.3(5) . . ?
C58B C57 C60B 126(2) . . ?
C59B C57 C60B 98(2) . . ?
C56 C57 C60B 102.2(18) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61 O19 Y2 94.3(3) . . ?
C61 O20 Y2 90.8(3) . . ?
O20 C61 O19 121.0(5) . . ?
O20 C61 C62 121.2(5) . . ?
O19 C61 C62 117.8(5) . . ?
C64B C62 C61 117.3(9) . . ?
C63A C62 C61 110.5(6) . . ?
C63A C62 C65A 113.0(8) . . ?
C61 C62 C65A 104.7(6) . . ?
C64B C62 C65B 109.6(12) . . ?
C61 C62 C65B 110.8(8) . . ?
C64B C62 C63B 112.7(11) . . ?
C61 C62 C63B 104.7(6) . . ?
C65B C62 C63B 100.3(10) . . ?
C63A C62 C64A 115.1(7) . . ?
C61 C62 C64A 108.4(6) . . ?
C65A C62 C64A 104.4(7) . . ?
C62 C63A H63A 109.5 . . ?
C62 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62 C64A H64A 109.5 . . ?
C62 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C62 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62 C65A H65A 109.5 . . ?
C62 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C62 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C62 C63B H63D 109.5 . . ?
C62 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62 C64B H64D 109.5 . . ?
C62 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C62 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62 C65B H65D 109.5 . . ?
C62 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C62 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C66 O21 Y3 92.2(3) . . ?
C66 O22 Y3 90.7(3) . . ?
O22 C66 O21 122.4(5) . . ?
O22 C66 C67 120.5(5) . . ?
O21 C66 C67 117.0(5) . . ?
C69B C67 C66 115.7(13) . . ?
C70A C67 C66 106.8(7) . . ?
C70A C67 C68A 100.9(9) . . ?
C66 C67 C68A 111.9(7) . . ?
C69B C67 C68B 110.7(14) . . ?
C66 C67 C68B 107.8(7) . . ?
C70A C67 C69A 111.9(9) . . ?
C66 C67 C69A 107.3(7) . . ?
C68A C67 C69A 117.6(8) . . ?
C69B C67 C70B 108.7(19) . . ?
C66 C67 C70B 99.0(17) . . ?
C68B C67 C70B 114.6(17) . . ?
C67 C68A H68A 109.5 . . ?
C67 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67 C69A H69A 109.5 . . ?
C67 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C67 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67 C70A H70A 109.5 . . ?
C67 C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C67 C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C67 C68B H68D 109.5 . . ?
C67 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67 C69B H69D 109.5 . . ?
C67 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67 C70B H70D 109.5 . . ?
C67 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C67 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C71 O23 Y2 137.7(3) . . ?
O24 C71 O23 123.7(5) . . ?
O24 C71 C72 119.7(5) . . ?
O23 C71 C72 116.7(5) . . ?
C73 C72 C74 109.8(6) . . ?
C73 C72 C75 110.7(6) . . ?
C74 C72 C75 111.0(6) . . ?
C73 C72 C71 108.4(5) . . ?
C74 C72 C71 107.6(5) . . ?
C75 C72 C71 109.3(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O25 Y3 138.0(3) . . ?
O26 C76 O25 124.0(5) . . ?
O26 C76 C77 117.4(4) . . ?
O25 C76 C77 118.5(4) . . ?
C80A C77 C78A 107.1(10) . . ?
C79B C77 C76 114.1(7) . . ?
C80A C77 C76 106.2(8) . . ?
C78A C77 C76 112.6(6) . . ?
C79B C77 C78B 111.1(8) . . ?
C76 C77 C78B 111.4(6) . . ?
C80A C77 C79A 110.0(9) . . ?
C78A C77 C79A 114.9(7) . . ?
C76 C77 C79A 105.6(6) . . ?
C79B C77 C80B 104.3(12) . . ?
C76 C77 C80B 106.1(10) . . ?
C78B C77 C80B 109.5(11) . . ?
C77 C78A H78A 109.5 . . ?
C77 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C77 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77 C79A H79A 109.5 . . ?
C77 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C77 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77 C80A H80A 109.5 . . ?
C77 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C77 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C77 C78B H78D 109.5 . . ?
C77 C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C77 C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C77 C79B H79D 109.5 . . ?
C77 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C77 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C77 C80B H80D 109.5 . . ?
C77 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C77 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
N91A C91A C92A 172(3) . . ?
N91B C91B C92B 172(2) . . ?
C91B C92B H92D 109.5 . . ?
C91B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C91B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.266(3) . ?
Y1 O3 2.278(3) . ?
Y1 O11 2.285(3) . ?
Y1 O13 2.312(3) . ?
Y1 O4 2.342(3) . ?
Y1 O1 2.370(3) . ?
Y1 N1 2.661(4) . ?
Y1 N2 2.684(4) . ?
Y2 O9 2.212(3) . ?
Y2 O23 2.312(3) . ?
Y2 O16 2.318(3) . ?
Y2 O5 2.325(3) . ?
Y2 O6 2.348(3) . ?
Y2 O19 2.383(3) . ?
Y2 O20 2.462(3) . ?
Y2 N3 2.656(4) . ?
Y3 O10 2.210(3) . ?
Y3 O25 2.316(3) . ?
Y3 O7 2.320(3) . ?
Y3 O18 2.343(3) . ?
Y3 O8 2.347(3) . ?
Y3 O21 2.400(3) . ?
Y3 O22 2.444(3) . ?
Y3 N4 2.621(4) . ?
Mn1 O5 1.885(3) . ?
Mn1 O1 1.896(3) . ?
Mn1 O3 1.928(3) . ?
Mn1 O15 1.983(3) . ?
Mn1 O9 2.163(3) . ?
Mn1 O12 2.223(3) . ?
Mn2 O7 1.888(3) . ?
Mn2 O4 1.910(3) . ?
Mn2 O2 1.936(3) . ?
Mn2 O17 1.960(3) . ?
Mn2 O10 2.166(3) . ?
Mn2 O14 2.202(3) . ?
N1 C1 1.457(6) . ?
N1 C3 1.470(6) . ?
N1 C5 1.475(6) . ?
C1 C2 1.348(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.379(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.503(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.409(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7A 1.515(10) . ?
C6 C7B 1.567(16) . ?
C6 H6A1 0.9900 . ?
C6 H6A2 0.9900 . ?
C6 H6B1 0.9811 . ?
C6 H6B2 0.9868 . ?
C7A C8A 1.463(13) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C7B C8B 1.451(18) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N2 C11A 1.447(9) . ?
N2 C9 1.459(6) . ?
N2 C13A 1.462(14) . ?
N2 C13B 1.539(14) . ?
N2 C11B 1.551(10) . ?
C9 C10 1.493(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.403(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11A C12A 1.549(12) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A O4 1.353(8) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11B C12B 1.460(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O4 1.544(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13A C14A 1.542(13) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.565(14) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.550(16) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C13B C14B 1.506(12) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.535(13) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.497(15) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
N3 C17 1.476(6) . ?
N3 C19 1.483(6) . ?
N3 C21 1.488(6) . ?
C17 C18 1.510(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.418(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.422(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 H6 0.84(5) . ?
C21 C22 1.528(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.539(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N4 C27 1.476(6) . ?
N4 C29 1.481(6) . ?
N4 C25 1.485(6) . ?
C25 C26 1.502(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.432(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.500(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O8 1.426(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O8 H8 0.85(5) . ?
C29 C30 1.534(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.529(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5A C37A 1.499(11) . ?
N5A C33A 1.505(11) . ?
N5A C35A 1.512(11) . ?
N5A H51 0.9300 . ?
C33A C34A 1.508(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A O9 1.479(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
N5B C37B 1.485(13) . ?
N5B C35B 1.489(14) . ?
N5B C33B 1.526(14) . ?
N5B H52 0.9300 . ?
C33B C34B 1.526(15) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B O9 1.378(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35A C36A 1.492(12) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A O10 1.394(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C35B C36B 1.499(15) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B O10 1.484(10) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A C38A 1.520(14) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.552(17) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40 1.565(17) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C37B C38B 1.525(16) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.60(2) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40 1.443(19) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9793 . ?
C40 H40E 0.9816 . ?
C40 H40F 0.9775 . ?
O11 C41 1.275(5) . ?
O12 C41 1.245(5) . ?
C41 C42 1.544(7) . ?
C42 C43B 1.506(14) . ?
C42 C45A 1.487(8) . ?
C42 C43A 1.522(8) . ?
C42 C45B 1.551(12) . ?
C42 C44A 1.582(8) . ?
C42 C44B 1.588(14) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
O13 C46 1.263(5) . ?
O14 C46 1.246(5) . ?
C46 C47 1.548(6) . ?
C47 C49 1.477(8) . ?
C47 C50 1.491(8) . ?
C47 C48 1.546(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O15 C51 1.280(5) . ?
O16 C51 1.250(5) . ?
C51 C52 1.529(7) . ?
C52 C55A 1.461(11) . ?
C52 C54B 1.464(10) . ?
C52 C53B 1.497(10) . ?
C52 C53A 1.566(10) . ?
C52 C55B 1.625(9) . ?
C52 C54A 1.633(11) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O17 C56 1.280(5) . ?
O18 C56 1.253(6) . ?
C56 C57 1.533(7) . ?
C57 C58B 1.524(16) . ?
C57 C58A 1.508(7) . ?
C57 C60A 1.531(9) . ?
C57 C59B 1.528(14) . ?
C57 C59A 1.535(8) . ?
C57 C60B 1.538(16) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
O19 C61 1.259(6) . ?
O20 C61 1.249(6) . ?
C61 C62 1.535(7) . ?
C62 C64B 1.486(13) . ?
C62 C63A 1.480(9) . ?
C62 C65A 1.539(10) . ?
C62 C65B 1.548(13) . ?
C62 C63B 1.571(10) . ?
C62 C64A 1.572(10) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
O21 C66 1.270(6) . ?
O22 C66 1.250(6) . ?
C66 C67 1.537(8) . ?
C67 C69B 1.481(14) . ?
C67 C70A 1.517(10) . ?
C67 C68A 1.546(11) . ?
C67 C68B 1.553(11) . ?
C67 C69A 1.542(10) . ?
C67 C70B 1.555(15) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
O23 C71 1.270(6) . ?
O24 C71 1.255(6) . ?
C71 C72 1.540(8) . ?
C72 C73 1.523(9) . ?
C72 C74 1.519(9) . ?
C72 C75 1.532(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O25 C76 1.262(6) . ?
O26 C76 1.249(6) . ?
C76 C77 1.535(7) . ?
C77 C79B 1.467(10) . ?
C77 C80A 1.510(11) . ?
C77 C78A 1.487(10) . ?
C77 C78B 1.559(10) . ?
C77 C79A 1.604(10) . ?
C77 C80B 1.567(13) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
N91A C91A 1.19(2) . ?
C91A C92A 1.38(2) . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
N91B C91B 1.17(2) . ?
C91B C92B 1.40(2) . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O24 0.84(5) 1.69(5) 2.520(5) 167(5) .
O8 H8 O26 0.85(5) 1.71(5) 2.522(5) 159(5) .
N5A H51 O22 0.93 1.92 2.796(8) 156.9 .
N5B H52 O20 0.93 2.16 3.037(10) 157.9 .
