#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302014.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_4302014
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 Er3, C2 H3 N'
_chemical_formula_sum            'C82 H163 Er3 Mn2 N6 O26'
_chemical_formula_weight         2260.84
_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                 100.764(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2846(4)
_cell_length_b                   29.7522(7)
_cell_length_c                   20.5363(5)
_cell_measurement_reflns_used    14592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.17
_cell_volume                     10375.1(4)
_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 0.921
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         23388
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+7.2065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                17868
_reflns_number_total             23388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9000686_si_001_3.cif
_cod_data_source_block           p208
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302014
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
Er1 Er 0.134039(11) 0.160846(6) 0.412453(10) 0.02259(5) Uani 1 1 d . A .
Er2 Er 0.470937(11) 0.218086(7) 0.356997(10) 0.02271(5) Uani 1 1 d . A .
Er3 Er 0.075431(11) 0.363687(7) 0.459782(10) 0.02339(5) Uani 1 1 d . A .
Mn1 Mn 0.32732(4) 0.15943(2) 0.40882(3) 0.02318(15) Uani 1 1 d . A .
Mn2 Mn 0.03769(4) 0.25791(2) 0.41059(3) 0.02187(14) Uani 1 1 d . A .
N1 N 0.1425(2) 0.14194(12) 0.53923(19) 0.0272(8) Uani 1 1 d . . .
C1A C 0.2267(6) 0.1420(4) 0.5768(6) 0.033(3) Uiso 0.50 1 d P A 1
H1A1 H 0.2353 0.1696 0.6041 0.039 Uiso 0.50 1 calc PR A 1
H1A2 H 0.2341 0.1160 0.6073 0.039 Uiso 0.50 1 calc PR A 1
C2A C 0.2844(8) 0.1401(5) 0.5361(7) 0.058(3) Uiso 0.50 1 d P A 1
H2A1 H 0.2923 0.1084 0.5246 0.070 Uiso 0.50 1 calc PR A 1
H2A2 H 0.3349 0.1515 0.5616 0.070 Uiso 0.50 1 calc PR A 1
C1B C 0.2249(5) 0.1280(3) 0.5623(5) 0.0156(19) Uiso 0.50 1 d P A 2
H1B1 H 0.2336 0.0984 0.5426 0.019 Uiso 0.50 1 calc PR A 2
H1B2 H 0.2349 0.1244 0.6111 0.019 Uiso 0.50 1 calc PR A 2
C2B C 0.2846(4) 0.1632(3) 0.5428(4) 0.0119(15) Uiso 0.50 1 d P A 2
H2B1 H 0.2795 0.1926 0.5643 0.014 Uiso 0.50 1 calc PR A 2
H2B2 H 0.3395 0.1525 0.5558 0.014 Uiso 0.50 1 calc PR A 2
O1 O 0.26316(17) 0.16680(11) 0.47352(15) 0.0299(7) Uani 1 1 d . . .
C3 C 0.1085(3) 0.18084(18) 0.5674(2) 0.0417(13) Uani 1 1 d . A .
H3A H 0.1273 0.1810 0.6160 0.050 Uiso 1 1 calc R . .
H3B H 0.0505 0.1775 0.5592 0.050 Uiso 1 1 calc R . .
C4 C 0.1288(3) 0.22544(17) 0.5395(2) 0.0403(13) Uani 1 1 d . . .
H4A H 0.0959 0.2495 0.5535 0.048 Uiso 1 1 calc R A .
H4B H 0.1847 0.2328 0.5569 0.048 Uiso 1 1 calc R . .
O2 O 0.11583(16) 0.22343(10) 0.46977(14) 0.0237(6) Uani 1 1 d . A .
C5 C 0.0970(3) 0.10084(18) 0.5486(3) 0.0453(14) Uani 1 1 d D A .
H5A H 0.1196 0.0755 0.5269 0.054 Uiso 1 1 calc R . .
H5B H 0.0423 0.1052 0.5246 0.054 Uiso 1 1 calc R . .
C6 C 0.0936(3) 0.0868(2) 0.6189(3) 0.0504(15) Uani 1 1 d D . .
H6A1 H 0.0796 0.1134 0.6434 0.061 Uiso 0.76 1 calc PR A 1
H6A2 H 0.1467 0.0768 0.6409 0.061 Uiso 0.76 1 calc PR A 1
H6B1 H 0.1446 0.0749 0.6413 0.061 Uiso 0.24 1 d PR A 2
H6B2 H 0.0827 0.1140 0.6433 0.061 Uiso 0.24 1 d PR A 2
C7A C 0.0350(5) 0.0495(3) 0.6237(4) 0.054(2) Uani 0.76 1 d PD A 1
H7A1 H 0.0287 0.0461 0.6704 0.065 Uiso 0.76 1 calc PR A 1
H7A2 H -0.0170 0.0576 0.5971 0.065 Uiso 0.76 1 calc PR A 1
C8A C 0.0615(5) 0.0055(3) 0.5992(5) 0.066(2) Uani 0.76 1 d PD A 1
H8A1 H 0.0222 -0.0177 0.6023 0.098 Uiso 0.76 1 calc PR A 1
H8A2 H 0.1121 -0.0031 0.6264 0.098 Uiso 0.76 1 calc PR A 1
H8A3 H 0.0676 0.0088 0.5529 0.098 Uiso 0.76 1 calc PR A 1
C7B C 0.0742(18) 0.0349(6) 0.6148(12) 0.057(7) Uiso 0.24 1 d PD A 2
H7B1 H 0.0265 0.0303 0.5804 0.068 Uiso 0.24 1 calc PR A 2
H7B2 H 0.1182 0.0190 0.6001 0.068 Uiso 0.24 1 calc PR A 2
C8B C 0.061(2) 0.0137(10) 0.6780(14) 0.093(11) Uiso 0.24 1 d PD A 2
H8B1 H 0.0418 -0.0172 0.6691 0.139 Uiso 0.24 1 calc PR A 2
H8B2 H 0.0213 0.0311 0.6959 0.139 Uiso 0.24 1 calc PR A 2
H8B3 H 0.1102 0.0133 0.7103 0.139 Uiso 0.24 1 calc PR A 2
N2 N 0.0888(2) 0.13743(13) 0.2854(2) 0.0323(9) Uani 1 1 d D . .
C9 C 0.1599(3) 0.1400(2) 0.2562(3) 0.0456(14) Uani 1 1 d . A .
H9A H 0.1441 0.1441 0.2077 0.055 Uiso 1 1 calc R . .
H9B H 0.1887 0.1112 0.2638 0.055 Uiso 1 1 calc R . .
C10 C 0.2141(3) 0.1771(2) 0.2834(3) 0.0438(14) Uani 1 1 d . . .
H10A H 0.2642 0.1741 0.2670 0.053 Uiso 1 1 calc R A .
H10B H 0.1901 0.2064 0.2678 0.053 Uiso 1 1 calc R . .
O3 O 0.22920(16) 0.17620(10) 0.35280(15) 0.0259(7) Uani 1 1 d . A .
C11A C 0.0237(4) 0.1676(2) 0.2607(4) 0.0291(17) Uani 0.70 1 d PD A 1
H11A H -0.0238 0.1568 0.2764 0.035 Uiso 0.70 1 calc PR A 1
H11B H 0.0125 0.1662 0.2117 0.035 Uiso 0.70 1 calc PR A 1
C12A C 0.0380(4) 0.2155(2) 0.2815(3) 0.0301(16) Uani 0.70 1 d P A 1
H12A H 0.0739 0.2295 0.2549 0.036 Uiso 0.70 1 calc PR A 1
H12B H -0.0125 0.2321 0.2725 0.036 Uiso 0.70 1 calc PR A 1
C11B C 0.0442(12) 0.1741(7) 0.2416(10) 0.042(6) Uiso 0.30 1 d PD A 2
H11C H 0.0047 0.1604 0.2060 0.050 Uiso 0.30 1 calc PR A 2
H11D H 0.0813 0.1920 0.2207 0.050 Uiso 0.30 1 calc PR A 2
C12B C 0.0018(10) 0.2056(6) 0.2865(8) 0.028(4) Uiso 0.30 1 d P A 2
H12C H -0.0410 0.1892 0.3023 0.034 Uiso 0.30 1 calc PR A 2
H12D H -0.0205 0.2326 0.2616 0.034 Uiso 0.30 1 calc PR A 2
O4 O 0.07017(18) 0.21902(10) 0.34691(15) 0.0281(7) Uani 1 1 d . . .
C13A C 0.0674(9) 0.0897(5) 0.2773(7) 0.049(4) Uiso 0.50 1 d P A 1
H13A H 0.0216 0.0836 0.2987 0.059 Uiso 0.50 1 calc PR A 1
H13B H 0.1119 0.0710 0.2998 0.059 Uiso 0.50 1 calc PR A 1
C14A C 0.0455(8) 0.0755(5) 0.1994(7) 0.058(4) Uiso 0.50 1 d P A 1
H14A H 0.0057 0.0961 0.1743 0.069 Uiso 0.50 1 calc PR A 1
H14B H 0.0928 0.0753 0.1787 0.069 Uiso 0.50 1 calc PR A 1
C15A C 0.0108(11) 0.0262(6) 0.2031(9) 0.085(5) Uiso 0.50 1 d PD A 1
C16A C -0.008(2) 0.0154(13) 0.1265(12) 0.102(12) Uiso 0.25 1 d PD A 1
C16C C 0.0745(19) -0.0081(11) 0.2263(18) 0.106(12) Uiso 0.25 1 d PD A 1
C13B C 0.0447(9) 0.0923(5) 0.2814(7) 0.049(4) Uiso 0.50 1 d P A 2
H13C H 0.0777 0.0712 0.3120 0.058 Uiso 0.50 1 calc PR A 2
H13D H -0.0042 0.0972 0.2990 0.058 Uiso 0.50 1 calc PR A 2
C14B C 0.0232(6) 0.0701(4) 0.2184(5) 0.033(2) Uiso 0.50 1 d P A 2
H14C H 0.0720 0.0615 0.2028 0.040 Uiso 0.50 1 calc PR A 2
H14D H -0.0055 0.0918 0.1861 0.040 Uiso 0.50 1 calc PR A 2
C15B C -0.0281(10) 0.0280(6) 0.2186(8) 0.079(5) Uiso 0.50 1 d P A 2
H15C H -0.0017 0.0069 0.2530 0.095 Uiso 0.50 1 calc PR A 2
H15D H -0.0792 0.0367 0.2301 0.095 Uiso 0.50 1 calc PR A 2
C16B C -0.0426(10) 0.0046(6) 0.1524(9) 0.095(5) Uiso 0.50 1 d P A 2
H16D H -0.0771 -0.0214 0.1540 0.142 Uiso 0.50 1 calc PR A 2
H16E H 0.0076 -0.0056 0.1420 0.142 Uiso 0.50 1 calc PR A 2
H16F H -0.0679 0.0255 0.1180 0.142 Uiso 0.50 1 calc PR A 2
N3 N 0.5221(2) 0.15291(13) 0.28908(18) 0.0271(8) Uani 1 1 d . . .
C17 C 0.4491(3) 0.13015(16) 0.2542(2) 0.0303(11) Uani 1 1 d . . .
H17A H 0.4633 0.1024 0.2327 0.036 Uiso 1 1 calc R . .
H17B H 0.4206 0.1502 0.2194 0.036 Uiso 1 1 calc R . .
C18 C 0.3958(3) 0.11847(15) 0.3033(2) 0.0289(10) Uani 1 1 d . A .
H18A H 0.3446 0.1070 0.2793 0.035 Uiso 1 1 calc R . .
H18B H 0.4207 0.0949 0.3344 0.035 Uiso 1 1 calc R . .
O5 O 0.38412(16) 0.15822(10) 0.33894(14) 0.0242(7) Uani 1 1 d . . .
C19 C 0.5615(3) 0.17657(16) 0.2410(2) 0.0308(11) Uani 1 1 d . . .
H19A H 0.5221 0.1939 0.2096 0.037 Uiso 1 1 calc R . .
H19B H 0.5860 0.1543 0.2152 0.037 Uiso 1 1 calc R . .
C20 C 0.6244(3) 0.20821(18) 0.2768(3) 0.0369(12) Uani 1 1 d . A .
H20A H 0.6689 0.1909 0.3022 0.044 Uiso 1 1 calc R . .
H20B H 0.6446 0.2277 0.2446 0.044 Uiso 1 1 calc R . .
O6 O 0.58783(19) 0.23473(12) 0.32032(18) 0.0382(9) Uani 1 1 d D . .
H6 H 0.622(3) 0.2452(18) 0.354(2) 0.046 Uiso 1 1 d D . .
C21 C 0.5749(3) 0.12045(16) 0.3310(2) 0.0318(11) Uani 1 1 d D . .
H21A H 0.5437 0.1045 0.3596 0.038 Uiso 1 1 calc R . .
H21B H 0.6162 0.1378 0.3606 0.038 Uiso 1 1 calc R . .
C22 C 0.6156(3) 0.08523(17) 0.2946(3) 0.0389(12) Uani 1 1 d D . .
H22A H 0.5773 0.0729 0.2570 0.047 Uiso 1 1 calc R . .
H22B H 0.6587 0.0997 0.2766 0.047 Uiso 1 1 calc R . .
C23 C 0.6492(3) 0.04696(18) 0.3410(3) 0.0497(15) Uani 1 1 d D . .
H23A H 0.6054 0.0319 0.3573 0.060 Uiso 1 1 calc R . .
H23B H 0.6850 0.0598 0.3799 0.060 Uiso 1 1 calc R . .
C24 C 0.6942(4) 0.0119(2) 0.3084(4) 0.072(2) Uani 1 1 d D . .
H24A H 0.7146 -0.0114 0.3408 0.107 Uiso 1 1 calc R . .
H24B H 0.7382 0.0264 0.2927 0.107 Uiso 1 1 calc R . .
H24C H 0.6587 -0.0018 0.2709 0.107 Uiso 1 1 calc R . .
N4 N -0.0374(2) 0.37681(12) 0.52592(18) 0.0253(8) Uani 1 1 d . . .
C25 C -0.0545(3) 0.33258(15) 0.5523(2) 0.0271(10) Uani 1 1 d . . .
H25A H -0.1058 0.3339 0.5672 0.033 Uiso 1 1 calc R . .
H25B H -0.0134 0.3253 0.5913 0.033 Uiso 1 1 calc R . .
C26 C -0.0573(2) 0.29588(16) 0.5007(2) 0.0276(10) Uani 1 1 d . A .
H26A H -0.0651 0.2663 0.5205 0.033 Uiso 1 1 calc R . .
H26B H -0.1015 0.3013 0.4634 0.033 Uiso 1 1 calc R . .
O7 O 0.01569(16) 0.29647(10) 0.47771(14) 0.0234(6) Uani 1 1 d . . .
C27 C -0.0025(3) 0.40802(16) 0.5802(2) 0.0303(11) Uani 1 1 d . . .
H27A H 0.0410 0.3927 0.6103 0.036 Uiso 1 1 calc R . .
H27B H -0.0429 0.4165 0.6062 0.036 Uiso 1 1 calc R . .
C28 C 0.0284(3) 0.44943(17) 0.5521(2) 0.0367(12) Uani 1 1 d . A .
H28A H -0.0157 0.4674 0.5275 0.044 Uiso 1 1 calc R . .
H28B H 0.0580 0.4682 0.5882 0.044 Uiso 1 1 calc R . .
O8 O 0.0791(2) 0.43491(11) 0.50855(17) 0.0356(8) Uani 1 1 d D . .
H8 H 0.083(3) 0.4539(15) 0.477(2) 0.043 Uiso 1 1 d D . .
C29 C -0.1088(3) 0.39681(17) 0.4833(2) 0.0343(11) Uani 1 1 d . . .
H29A H -0.1351 0.3729 0.4536 0.041 Uiso 1 1 calc R . .
H29B H -0.0909 0.4200 0.4548 0.041 Uiso 1 1 calc R . .
C30 C -0.1703(3) 0.41820(19) 0.5183(3) 0.0416(13) Uani 1 1 d . . .
H30A H -0.1865 0.3962 0.5492 0.050 Uiso 1 1 calc R . .
H30B H -0.1467 0.4444 0.5445 0.050 Uiso 1 1 calc R . .
C31 C -0.2422(4) 0.4334(2) 0.4687(3) 0.0652(19) Uani 1 1 d . . .
H31A H -0.2686 0.4067 0.4457 0.078 Uiso 1 1 calc R . .
H31B H -0.2250 0.4528 0.4349 0.078 Uiso 1 1 calc R . .
C32 C -0.3006(5) 0.4591(3) 0.5018(4) 0.107(3) Uani 1 1 d . . .
H32A H -0.3459 0.4682 0.4681 0.160 Uiso 1 1 calc R . .
H32B H -0.2750 0.4859 0.5238 0.160 Uiso 1 1 calc R . .
H32C H -0.3186 0.4398 0.5346 0.160 Uiso 1 1 calc R . .
N5A N 0.2860(4) 0.3083(3) 0.4352(4) 0.0230(16) Uiso 0.50 1 d P A 1
H51 H 0.2501 0.3266 0.4510 0.028 Uiso 0.50 1 calc PR A 1
C33A C 0.3087(5) 0.2717(3) 0.4875(5) 0.0249(19) Uiso 0.50 1 d P A 1
H33A H 0.2647 0.2500 0.4837 0.030 Uiso 0.50 1 calc PR A 1
H33B H 0.3151 0.2858 0.5319 0.030 Uiso 0.50 1 calc PR A 1
C34A C 0.3844(6) 0.2457(4) 0.4833(5) 0.027(2) Uiso 0.50 1 d P A 1
H34A H 0.4303 0.2661 0.4924 0.033 Uiso 0.50 1 calc PR A 1
H34B H 0.3925 0.2214 0.5168 0.033 Uiso 0.50 1 calc PR A 1
N5B N 0.2823(5) 0.3031(3) 0.3757(4) 0.036(2) Uiso 0.50 1 d P A 2
H52 H 0.3253 0.2919 0.3595 0.043 Uiso 0.50 1 calc PR A 2
C33B C 0.2873(6) 0.2827(4) 0.4438(5) 0.032(2) Uiso 0.50 1 d P A 2
H33C H 0.2429 0.2617 0.4435 0.039 Uiso 0.50 1 calc PR A 2
H33D H 0.2836 0.3067 0.4765 0.039 Uiso 0.50 1 calc PR A 2
C34B C 0.3660(5) 0.2575(3) 0.4635(5) 0.025(2) Uiso 0.50 1 d P A 2
H34C H 0.4099 0.2794 0.4697 0.030 Uiso 0.50 1 calc PR A 2
H34D H 0.3671 0.2419 0.5063 0.030 Uiso 0.50 1 calc PR A 2
O9 O 0.37676(17) 0.22638(10) 0.41590(15) 0.0269(7) Uani 1 1 d . . .
C35A C 0.2426(5) 0.2895(3) 0.3699(4) 0.0221(17) Uiso 0.53 1 d P A 1
H35A H 0.2746 0.2937 0.3351 0.027 Uiso 0.53 1 calc PR A 1
H35B H 0.2332 0.2569 0.3744 0.027 Uiso 0.53 1 calc PR A 1
C36A C 0.1650(5) 0.3139(3) 0.3509(5) 0.025(2) Uiso 0.53 1 d P A 1
H36A H 0.1753 0.3459 0.3423 0.029 Uiso 0.53 1 calc PR A 1
H36B H 0.1352 0.3008 0.3094 0.029 Uiso 0.53 1 calc PR A 1
C35B C 0.2102(6) 0.2889(4) 0.3265(5) 0.032(2) Uiso 0.47 1 d P A 2
H35C H 0.2207 0.2933 0.2812 0.039 Uiso 0.47 1 calc PR A 2
H35D H 0.2013 0.2564 0.3324 0.039 Uiso 0.47 1 calc PR A 2
C36B C 0.1362(6) 0.3139(4) 0.3325(5) 0.025(2) Uiso 0.47 1 d P A 2
H36C H 0.1417 0.3458 0.3205 0.030 Uiso 0.47 1 calc PR A 2
H36D H 0.0913 0.3010 0.3009 0.030 Uiso 0.47 1 calc PR A 2
O10 O 0.11961(17) 0.31119(10) 0.40016(15) 0.0261(7) Uani 1 1 d . . .
C37A C 0.3544(5) 0.3375(3) 0.4302(5) 0.031(2) Uiso 0.50 1 d P A 1
H37A H 0.3926 0.3204 0.4095 0.037 Uiso 0.50 1 calc PR A 1
H37B H 0.3811 0.3465 0.4753 0.037 Uiso 0.50 1 calc PR A 1
C38A C 0.3291(7) 0.3795(4) 0.3893(6) 0.041(3) Uiso 0.50 1 d P A 1
H38A H 0.2860 0.3946 0.4064 0.049 Uiso 0.50 1 calc PR A 1
H38B H 0.3092 0.3709 0.3426 0.049 Uiso 0.50 1 calc PR A 1
C39A C 0.4004(8) 0.4123(4) 0.3930(6) 0.055(3) Uiso 0.50 1 d PD A 1
H39A H 0.3837 0.4364 0.3603 0.066 Uiso 0.50 1 calc PR A 1
H39B H 0.4429 0.3954 0.3774 0.066 Uiso 0.50 1 calc PR A 1
C37B C 0.2908(6) 0.3535(4) 0.3762(5) 0.040(2) Uiso 0.50 1 d P A 2
H37C H 0.2480 0.3669 0.3958 0.047 Uiso 0.50 1 calc PR A 2
H37D H 0.2846 0.3643 0.3299 0.047 Uiso 0.50 1 calc PR A 2
C38B C 0.3691(7) 0.3695(4) 0.4146(6) 0.041(3) Uiso 0.50 1 d P A 2
H38C H 0.4126 0.3586 0.3935 0.049 Uiso 0.50 1 calc PR A 2
H38D H 0.3775 0.3581 0.4607 0.049 Uiso 0.50 1 calc PR A 2
C39B C 0.3663(8) 0.4203(5) 0.4140(8) 0.077(4) Uiso 0.50 1 d PD A 2
H39C H 0.3657 0.4318 0.3687 0.092 Uiso 0.50 1 calc PR A 2
H39D H 0.3185 0.4311 0.4292 0.092 Uiso 0.50 1 calc PR A 2
C40 C 0.4388(6) 0.4359(3) 0.4602(5) 0.132(4) Uani 1 1 d D . .
H40A H 0.4372 0.4686 0.4542 0.197 Uiso 0.50 1 calc PR A 1
H40B H 0.4937 0.4261 0.4732 0.197 Uiso 0.50 1 calc PR A 1
H40C H 0.4095 0.4276 0.4949 0.197 Uiso 0.50 1 calc PR A 1
H40D H 0.4408 0.4688 0.4594 0.197 Uiso 0.50 1 d PR A 2
H40E H 0.4856 0.4237 0.4459 0.197 Uiso 0.50 1 d PR A 2
H40F H 0.4376 0.4256 0.5053 0.197 Uiso 0.50 1 d PR A 2
O11 O 0.17096(17) 0.08726(10) 0.41536(17) 0.0318(7) Uani 1 1 d . . .
O12 O 0.29490(18) 0.08707(11) 0.39823(17) 0.0333(8) Uani 1 1 d . . .
C41 C 0.2350(3) 0.06749(16) 0.4095(2) 0.0311(11) Uani 1 1 d . A .
C42 C 0.2388(3) 0.01643(16) 0.4183(3) 0.0397(13) Uani 1 1 d D . .
C43A C 0.1571(4) -0.0042(3) 0.4158(4) 0.0460(19) Uiso 0.72 1 d PD A 1
H43A H 0.1315 0.0103 0.4491 0.069 Uiso 0.72 1 calc PR A 1
H43B H 0.1625 -0.0365 0.4251 0.069 Uiso 0.72 1 calc PR A 1
H43C H 0.1250 0.0003 0.3717 0.069 Uiso 0.72 1 calc PR A 1
C44A C 0.2880(5) 0.0072(3) 0.4887(4) 0.049(2) Uiso 0.72 1 d PD A 1
H44A H 0.2617 0.0208 0.5221 0.074 Uiso 0.72 1 calc PR A 1
H44B H 0.3406 0.0203 0.4920 0.074 Uiso 0.72 1 calc PR A 1
H44C H 0.2927 -0.0253 0.4961 0.074 Uiso 0.72 1 calc PR A 1
C45A C 0.2786(4) -0.0047(3) 0.3671(4) 0.0421(18) Uiso 0.72 1 d PD A 1
H45A H 0.2797 -0.0374 0.3728 0.063 Uiso 0.72 1 calc PR A 1
H45B H 0.3326 0.0067 0.3721 0.063 Uiso 0.72 1 calc PR A 1
H45C H 0.2495 0.0028 0.3228 0.063 Uiso 0.72 1 calc PR A 1
C43B C 0.1908(13) -0.0011(8) 0.4648(11) 0.067(7) Uiso 0.28 1 d PD A 2
H43D H 0.1415 0.0159 0.4598 0.100 Uiso 0.28 1 calc PR A 2
H43E H 0.2200 0.0020 0.5103 0.100 Uiso 0.28 1 calc PR A 2
H43F H 0.1789 -0.0329 0.4552 0.100 Uiso 0.28 1 calc PR A 2
C44B C 0.1967(18) -0.0025(11) 0.3504(11) 0.111(11) Uiso 0.28 1 d PD A 2
H44D H 0.2246 0.0074 0.3156 0.167 Uiso 0.28 1 calc PR A 2
H44E H 0.1423 0.0085 0.3406 0.167 Uiso 0.28 1 calc PR A 2
H44F H 0.1965 -0.0355 0.3522 0.167 Uiso 0.28 1 calc PR A 2
C45B C 0.3182(10) -0.0004(8) 0.4095(12) 0.061(6) Uiso 0.28 1 d PD A 2
H45D H 0.3366 0.0172 0.3751 0.091 Uiso 0.28 1 calc PR A 2
H45E H 0.3140 -0.0321 0.3963 0.091 Uiso 0.28 1 calc PR A 2
H45F H 0.3557 0.0026 0.4514 0.091 Uiso 0.28 1 calc PR A 2
O13 O 0.00450(17) 0.14322(10) 0.41426(15) 0.0283(7) Uani 1 1 d . . .
O14 O -0.05326(17) 0.20941(11) 0.42609(17) 0.0328(8) Uani 1 1 d . . .
C46 C -0.0541(3) 0.16755(17) 0.4206(2) 0.0275(10) Uani 1 1 d . A .
C47 C -0.1333(3) 0.14361(17) 0.4198(2) 0.0343(11) Uani 1 1 d . . .
C48 C -0.1959(3) 0.1778(2) 0.4331(4) 0.0658(19) Uani 1 1 d . A .
H48A H -0.1805 0.1901 0.4780 0.099 Uiso 1 1 calc R . .
H48B H -0.2471 0.1628 0.4290 0.099 Uiso 1 1 calc R . .
H48C H -0.2000 0.2024 0.4008 0.099 Uiso 1 1 calc R . .
C49 C -0.1243(4) 0.1084(3) 0.4722(4) 0.080(2) Uani 1 1 d . A .
H49A H -0.1064 0.1223 0.5156 0.120 Uiso 1 1 calc R . .
H49B H -0.0855 0.0861 0.4640 0.120 Uiso 1 1 calc R . .
H49C H -0.1751 0.0936 0.4715 0.120 Uiso 1 1 calc R . .
C50 C -0.1604(4) 0.1252(3) 0.3517(3) 0.077(2) Uani 1 1 d . A .
H50A H -0.1662 0.1498 0.3195 0.116 Uiso 1 1 calc R . .
H50B H -0.2112 0.1101 0.3495 0.116 Uiso 1 1 calc R . .
H50C H -0.1215 0.1036 0.3415 0.116 Uiso 1 1 calc R . .
O15 O 0.41895(17) 0.13821(11) 0.47483(16) 0.0327(8) Uani 1 1 d . . .
O16 O 0.52335(16) 0.16974(11) 0.44198(15) 0.0275(7) Uani 1 1 d . . .
C51 C 0.4926(3) 0.14484(17) 0.4790(2) 0.0306(11) Uani 1 1 d . A .
C52 C 0.5457(3) 0.11877(19) 0.5348(3) 0.0500(15) Uani 1 1 d D . .
C53A C 0.6326(5) 0.1202(4) 0.5230(6) 0.026(3) Uiso 0.50 1 d PD A 1
H53A H 0.6450 0.1506 0.5097 0.040 Uiso 0.50 1 calc PR A 1
H53B H 0.6386 0.0989 0.4878 0.040 Uiso 0.50 1 calc PR A 1
H53C H 0.6686 0.1119 0.5640 0.040 Uiso 0.50 1 calc PR A 1
C54A C 0.5370(9) 0.1475(5) 0.5991(6) 0.055(4) Uiso 0.50 1 d PD A 1
H54A H 0.5553 0.1783 0.5943 0.083 Uiso 0.50 1 calc PR A 1
H54B H 0.5689 0.1337 0.6386 0.083 Uiso 0.50 1 calc PR A 1
H54C H 0.4817 0.1480 0.6039 0.083 Uiso 0.50 1 calc PR A 1
C55A C 0.5185(7) 0.0728(4) 0.5461(7) 0.052(3) Uiso 0.50 1 d PD A 1
H55A H 0.5556 0.0586 0.5823 0.078 Uiso 0.50 1 calc PR A 1
H55B H 0.5157 0.0549 0.5056 0.078 Uiso 0.50 1 calc PR A 1
H55C H 0.4662 0.0742 0.5580 0.078 Uiso 0.50 1 calc PR A 1
C53B C 0.6314(6) 0.1283(4) 0.5371(6) 0.033(3) Uiso 0.50 1 d PD A 2
H53D H 0.6429 0.1266 0.4922 0.049 Uiso 0.50 1 calc PR A 2
H53E H 0.6633 0.1060 0.5653 0.049 Uiso 0.50 1 calc PR A 2
H53F H 0.6441 0.1584 0.5552 0.049 Uiso 0.50 1 calc PR A 2
C54B C 0.5275(8) 0.1292(5) 0.6005(5) 0.047(3) Uiso 0.50 1 d PD A 2
H54D H 0.4728 0.1209 0.6013 0.070 Uiso 0.50 1 calc PR A 2
H54E H 0.5348 0.1614 0.6093 0.070 Uiso 0.50 1 calc PR A 2
H54F H 0.5629 0.1121 0.6345 0.070 Uiso 0.50 1 calc PR A 2
C55B C 0.5246(7) 0.0665(3) 0.5182(6) 0.040(3) Uiso 0.50 1 d PD A 2
H55D H 0.5365 0.0590 0.4747 0.059 Uiso 0.50 1 calc PR A 2
H55E H 0.4685 0.0614 0.5178 0.059 Uiso 0.50 1 calc PR A 2
H55F H 0.5560 0.0474 0.5522 0.059 Uiso 0.50 1 calc PR A 2
O17 O -0.04361(18) 0.28685(11) 0.34391(15) 0.0307(7) Uani 1 1 d . . .
O18 O -0.03412(18) 0.35966(11) 0.37427(15) 0.0304(7) Uani 1 1 d . . .
C56 C -0.0650(3) 0.32804(17) 0.3384(2) 0.0299(11) Uani 1 1 d . A .
C57 C -0.1329(3) 0.33814(17) 0.2810(3) 0.0418(13) Uani 1 1 d D . .
C58A C -0.1752(5) 0.3814(3) 0.2918(5) 0.053(2) Uani 0.73 1 d PD A 1
H58A H -0.1403 0.4070 0.2890 0.079 Uiso 0.73 1 calc PR A 1
H58B H -0.1898 0.3808 0.3356 0.079 Uiso 0.73 1 calc PR A 1
H58C H -0.2227 0.3843 0.2576 0.079 Uiso 0.73 1 calc PR A 1
C59A C -0.0927(5) 0.3435(5) 0.2207(4) 0.092(4) Uani 0.73 1 d PD A 1
H59A H -0.0702 0.3146 0.2108 0.137 Uiso 0.73 1 calc PR A 1
H59B H -0.0507 0.3660 0.2305 0.137 Uiso 0.73 1 calc PR A 1
H59C H -0.1316 0.3533 0.1823 0.137 Uiso 0.73 1 calc PR A 1
C60A C -0.1922(5) 0.3001(3) 0.2718(6) 0.089(4) Uani 0.73 1 d PD A 1
H60A H -0.1643 0.2712 0.2759 0.134 Uiso 0.73 1 calc PR A 1
H60B H -0.2256 0.3023 0.2278 0.134 Uiso 0.73 1 calc PR A 1
H60C H -0.2249 0.3021 0.3059 0.134 Uiso 0.73 1 calc PR A 1
C58B C -0.147(4) 0.3873(8) 0.262(3) 0.21(3) Uiso 0.27 1 d PD A 2
H58D H -0.1609 0.4038 0.2999 0.322 Uiso 0.27 1 calc PR A 2
H58E H -0.1908 0.3896 0.2242 0.322 Uiso 0.27 1 calc PR A 2
H58F H -0.0996 0.4003 0.2506 0.322 Uiso 0.27 1 calc PR A 2
C59B C -0.1400(16) 0.3077(8) 0.2205(10) 0.066(7) Uiso 0.27 1 d PD A 2
H59D H -0.1867 0.3162 0.1880 0.099 Uiso 0.27 1 calc PR A 2
H59E H -0.1450 0.2764 0.2340 0.099 Uiso 0.27 1 calc PR A 2
H59F H -0.0930 0.3109 0.2007 0.099 Uiso 0.27 1 calc PR A 2
C60B C -0.207(2) 0.3263(19) 0.309(3) 0.19(2) Uiso 0.27 1 d PD A 2
H60D H -0.2077 0.3439 0.3488 0.279 Uiso 0.27 1 calc PR A 2
H60E H -0.2063 0.2942 0.3194 0.279 Uiso 0.27 1 calc PR A 2
H60F H -0.2539 0.3332 0.2754 0.279 Uiso 0.27 1 calc PR A 2
O19 O 0.40866(19) 0.23273(12) 0.24593(16) 0.0362(8) Uani 1 1 d . . .
O20 O 0.4256(2) 0.29173(11) 0.31074(17) 0.0417(9) Uani 1 1 d . . .
C61 C 0.4063(3) 0.27466(17) 0.2545(2) 0.0312(11) Uani 1 1 d . A .
C62 C 0.3797(3) 0.30436(19) 0.1932(3) 0.0482(14) Uani 1 1 d D . .
C63A C 0.4127(7) 0.2867(4) 0.1358(5) 0.061(3) Uiso 0.58 1 d PD A 1
H63A H 0.3958 0.3060 0.0971 0.091 Uiso 0.58 1 calc PR A 1
H63B H 0.3935 0.2560 0.1256 0.091 Uiso 0.58 1 calc PR A 1
H63C H 0.4703 0.2865 0.1473 0.091 Uiso 0.58 1 calc PR A 1
C64A C 0.4004(7) 0.3542(3) 0.2111(6) 0.055(3) Uiso 0.58 1 d PD A 1
H64A H 0.3771 0.3630 0.2492 0.082 Uiso 0.58 1 calc PR A 1
H64B H 0.3794 0.3734 0.1731 0.082 Uiso 0.58 1 calc PR A 1
H64C H 0.4578 0.3576 0.2222 0.082 Uiso 0.58 1 calc PR A 1
C65A C 0.2893(6) 0.3025(5) 0.1800(7) 0.074(4) Uiso 0.58 1 d PD A 1
H65A H 0.2700 0.3144 0.2185 0.111 Uiso 0.58 1 calc PR A 1
H65B H 0.2720 0.2712 0.1724 0.111 Uiso 0.58 1 calc PR A 1
H65C H 0.2682 0.3206 0.1408 0.111 Uiso 0.58 1 calc PR A 1
C63B C 0.4471(8) 0.3011(5) 0.1522(7) 0.048(3) Uiso 0.42 1 d PD A 2
H63D H 0.4598 0.2695 0.1463 0.072 Uiso 0.42 1 calc PR A 2
H63E H 0.4939 0.3167 0.1759 0.072 Uiso 0.42 1 calc PR A 2
H63F H 0.4298 0.3151 0.1087 0.072 Uiso 0.42 1 calc PR A 2
C64B C 0.3599(12) 0.3520(5) 0.2065(10) 0.081(6) Uiso 0.42 1 d PD A 2
H64D H 0.3444 0.3680 0.1644 0.122 Uiso 0.42 1 calc PR A 2
H64E H 0.4060 0.3667 0.2330 0.122 Uiso 0.42 1 calc PR A 2
H64F H 0.3162 0.3525 0.2308 0.122 Uiso 0.42 1 calc PR A 2
C65B C 0.3088(9) 0.2839(6) 0.1470(9) 0.085(6) Uiso 0.42 1 d PD A 2
H65D H 0.3203 0.2526 0.1374 0.127 Uiso 0.42 1 calc PR A 2
H65E H 0.2980 0.3011 0.1055 0.127 Uiso 0.42 1 calc PR A 2
H65F H 0.2627 0.2850 0.1684 0.127 Uiso 0.42 1 calc PR A 2
O21 O 0.13801(18) 0.34560(12) 0.57058(16) 0.0357(8) Uani 1 1 d . . .
O22 O 0.21480(18) 0.37204(11) 0.50535(17) 0.0350(8) Uani 1 1 d . . .
C66 C 0.2043(3) 0.36026(19) 0.5616(3) 0.0390(13) Uani 1 1 d . A .
C67 C 0.2701(3) 0.3653(2) 0.6229(3) 0.0617(19) Uani 1 1 d D . .
C68A C 0.3468(7) 0.3829(5) 0.6032(7) 0.075(4) Uiso 0.58 1 d PD A 1
H68A H 0.3661 0.3607 0.5748 0.112 Uiso 0.58 1 calc PR A 1
H68B H 0.3867 0.3877 0.6432 0.112 Uiso 0.58 1 calc PR A 1
H68C H 0.3361 0.4113 0.5791 0.112 Uiso 0.58 1 calc PR A 1
C69A C 0.2745(8) 0.3199(4) 0.6615(6) 0.052(3) Uiso 0.58 1 d PD A 1
H69A H 0.2900 0.2958 0.6341 0.078 Uiso 0.58 1 calc PR A 1
H69B H 0.2228 0.3130 0.6721 0.078 Uiso 0.58 1 calc PR A 1
H69C H 0.3135 0.3224 0.7027 0.078 Uiso 0.58 1 calc PR A 1
C70A C 0.2482(9) 0.4055(4) 0.6609(7) 0.055(3) Uiso 0.58 1 d PD A 1
H70A H 0.2880 0.4097 0.7012 0.082 Uiso 0.58 1 calc PR A 1
H70B H 0.1967 0.4004 0.6730 0.082 Uiso 0.58 1 calc PR A 1
H70C H 0.2458 0.4325 0.6332 0.082 Uiso 0.58 1 calc PR A 1
C68B C 0.3515(7) 0.3618(6) 0.6006(7) 0.047(4) Uiso 0.42 1 d PD A 2
H68D H 0.3548 0.3848 0.5671 0.070 Uiso 0.42 1 calc PR A 2
H68E H 0.3568 0.3319 0.5818 0.070 Uiso 0.42 1 calc PR A 2
H68F H 0.3938 0.3664 0.6390 0.070 Uiso 0.42 1 calc PR A 2
C69B C 0.2684(16) 0.3326(7) 0.6765(10) 0.098(9) Uiso 0.42 1 d PD A 2
H69D H 0.3112 0.3391 0.7138 0.146 Uiso 0.42 1 calc PR A 2
H69E H 0.2750 0.3021 0.6600 0.146 Uiso 0.42 1 calc PR A 2
H69F H 0.2178 0.3346 0.6913 0.146 Uiso 0.42 1 calc PR A 2
C70B C 0.252(3) 0.4115(9) 0.651(2) 0.21(2) Uiso 0.42 1 d PD A 2
H70D H 0.2520 0.4345 0.6166 0.314 Uiso 0.42 1 calc PR A 2
H70E H 0.2919 0.4187 0.6896 0.314 Uiso 0.42 1 calc PR A 2
H70F H 0.1999 0.4105 0.6632 0.314 Uiso 0.42 1 calc PR A 2
O23 O 0.54088(18) 0.26587(11) 0.43466(16) 0.0343(8) Uani 1 1 d . . .
O24 O 0.6652(2) 0.27197(15) 0.4214(2) 0.0638(13) Uani 1 1 d . . .
C71 C 0.6123(3) 0.27695(19) 0.4548(3) 0.0431(13) Uani 1 1 d . A .
C72 C 0.6335(3) 0.2976(2) 0.5244(3) 0.0556(17) Uani 1 1 d . . .
C73 C 0.6089(4) 0.2646(3) 0.5740(3) 0.069(2) Uani 1 1 d . A .
H73A H 0.6393 0.2368 0.5744 0.104 Uiso 1 1 calc R . .
H73B H 0.5526 0.2580 0.5610 0.104 Uiso 1 1 calc R . .
H73C H 0.6192 0.2781 0.6184 0.104 Uiso 1 1 calc R . .
C74 C 0.5865(4) 0.3409(2) 0.5246(4) 0.082(2) Uani 1 1 d . A .
H74A H 0.5988 0.3547 0.5686 0.123 Uiso 1 1 calc R . .
H74B H 0.5301 0.3341 0.5137 0.123 Uiso 1 1 calc R . .
H74C H 0.6003 0.3617 0.4916 0.123 Uiso 1 1 calc R . .
C75 C 0.7215(4) 0.3067(3) 0.5418(4) 0.080(2) Uani 1 1 d . A .
H75A H 0.7503 0.2783 0.5415 0.120 Uiso 1 1 calc R . .
H75B H 0.7343 0.3203 0.5859 0.120 Uiso 1 1 calc R . .
H75C H 0.7367 0.3273 0.5091 0.120 Uiso 1 1 calc R . .
O25 O 0.1085(2) 0.41216(10) 0.38155(16) 0.0340(8) Uani 1 1 d . . .
O26 O 0.0988(3) 0.48304(12) 0.4123(2) 0.0626(13) Uani 1 1 d . . .
C76 C 0.1076(3) 0.45384(17) 0.3707(3) 0.0391(12) Uani 1 1 d . A .
C77 C 0.1163(3) 0.47070(16) 0.3011(3) 0.0459(14) Uani 1 1 d D . .
C78A C 0.1286(7) 0.4333(3) 0.2561(5) 0.033(3) Uiso 0.50 1 d PD A 1
H78A H 0.1756 0.4162 0.2760 0.050 Uiso 0.50 1 calc PR A 1
H78B H 0.1358 0.4456 0.2133 0.050 Uiso 0.50 1 calc PR A 1
H78C H 0.0826 0.4134 0.2493 0.050 Uiso 0.50 1 calc PR A 1
C79A C 0.1846(6) 0.5073(4) 0.3141(6) 0.037(3) Uiso 0.50 1 d PD A 1
H79A H 0.2334 0.4933 0.3373 0.055 Uiso 0.50 1 calc PR A 1
H79B H 0.1696 0.5316 0.3414 0.055 Uiso 0.50 1 calc PR A 1
H79C H 0.1930 0.5196 0.2717 0.055 Uiso 0.50 1 calc PR A 1
C80A C 0.0381(7) 0.4918(7) 0.2702(10) 0.063(5) Uiso 0.50 1 d PD A 1
H80A H 0.0268 0.5170 0.2978 0.095 Uiso 0.50 1 calc PR A 1
H80B H -0.0038 0.4693 0.2672 0.095 Uiso 0.50 1 calc PR A 1
H80C H 0.0408 0.5028 0.2257 0.095 Uiso 0.50 1 calc PR A 1
C78B C 0.1562(7) 0.4345(3) 0.2650(5) 0.032(3) Uiso 0.50 1 d PD A 2
H78D H 0.1278 0.4060 0.2652 0.048 Uiso 0.50 1 calc PR A 2
H78E H 0.2108 0.4306 0.2878 0.048 Uiso 0.50 1 calc PR A 2
H78F H 0.1553 0.4440 0.2192 0.048 Uiso 0.50 1 calc PR A 2
C79B C 0.1552(8) 0.5148(4) 0.3015(7) 0.052(3) Uiso 0.50 1 d PD A 2
H79D H 0.1580 0.5235 0.2560 0.077 Uiso 0.50 1 calc PR A 2
H79E H 0.2086 0.5129 0.3279 0.077 Uiso 0.50 1 calc PR A 2
H79F H 0.1249 0.5373 0.3209 0.077 Uiso 0.50 1 calc PR A 2
C80B C 0.0312(10) 0.4792(9) 0.2617(13) 0.119(11) Uiso 0.50 1 d PD A 2
H80D H 0.0008 0.4513 0.2594 0.179 Uiso 0.50 1 calc PR A 2
H80E H 0.0338 0.4893 0.2168 0.179 Uiso 0.50 1 calc PR A 2
H80F H 0.0057 0.5023 0.2843 0.179 Uiso 0.50 1 calc PR A 2
N91A N 0.6185(18) 0.3249(10) 0.2333(14) 0.243(13) Uiso 0.50 1 d PD B 1
C91A C 0.6032(17) 0.3440(8) 0.2802(12) 0.135(9) Uiso 0.50 1 d PD B 1
C92A C 0.5781(13) 0.3638(7) 0.3382(10) 0.110(5) Uiso 0.50 1 d PD B 1
H92A H 0.5549 0.3934 0.3265 0.166 Uiso 0.50 1 calc PR B 1
H92B H 0.6238 0.3670 0.3742 0.166 Uiso 0.50 1 calc PR B 1
H92C H 0.5389 0.3443 0.3526 0.166 Uiso 0.50 1 calc PR B 1
N91B N 0.6210(14) 0.4351(8) 0.3004(11) 0.184(9) Uiso 0.50 1 d PD C 2
C91B C 0.6092(12) 0.3971(6) 0.3104(10) 0.102(6) Uiso 0.50 1 d PD C 2
C92B C 0.6059(13) 0.3489(6) 0.3256(12) 0.110(5) Uiso 0.50 1 d PD C 2
H92D H 0.6485 0.3331 0.3097 0.166 Uiso 0.50 1 calc PR C 2
H92E H 0.5551 0.3366 0.3037 0.166 Uiso 0.50 1 calc PR C 2
H92F H 0.6118 0.3448 0.3737 0.166 Uiso 0.50 1 calc PR C 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'
Er Er -0.2586 4.9576 '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 Er1 O3 107.50(11) . . ?
O2 Er1 O11 147.69(11) . . ?
O3 Er1 O11 88.85(11) . . ?
O2 Er1 O13 87.07(11) . . ?
O3 Er1 O13 148.94(11) . . ?
O11 Er1 O13 92.81(11) . . ?
O2 Er1 O4 65.96(10) . . ?
O3 Er1 O4 81.51(10) . . ?
O11 Er1 O4 145.70(11) . . ?
O13 Er1 O4 79.76(11) . . ?
O2 Er1 O1 82.57(10) . . ?
O3 Er1 O1 64.05(10) . . ?
O11 Er1 O1 79.93(11) . . ?
O13 Er1 O1 146.64(11) . . ?
O4 Er1 O1 123.34(11) . . ?
O2 Er1 N1 69.44(11) . . ?
O3 Er1 N1 131.44(11) . . ?
O11 Er1 N1 78.81(12) . . ?
O13 Er1 N1 79.09(11) . . ?
O4 Er1 N1 131.15(11) . . ?
O1 Er1 N1 67.58(10) . . ?
O2 Er1 N2 132.89(11) . . ?
O3 Er1 N2 68.62(11) . . ?
O11 Er1 N2 78.73(12) . . ?
O13 Er1 N2 81.29(11) . . ?
O4 Er1 N2 67.08(11) . . ?
O1 Er1 N2 127.97(11) . . ?
N1 Er1 N2 149.23(12) . . ?
O9 Er2 O23 84.11(11) . . ?
O9 Er2 O16 83.19(11) . . ?
O23 Er2 O16 77.31(12) . . ?
O9 Er2 O5 69.67(10) . . ?
O23 Er2 O5 145.78(11) . . ?
O16 Er2 O5 78.05(10) . . ?
O9 Er2 O6 156.89(11) . . ?
O23 Er2 O6 73.67(11) . . ?
O16 Er2 O6 97.74(12) . . ?
O5 Er2 O6 133.25(11) . . ?
O9 Er2 O19 104.87(11) . . ?
O23 Er2 O19 129.58(12) . . ?
O16 Er2 O19 152.02(12) . . ?
O5 Er2 O19 79.82(11) . . ?
O6 Er2 O19 85.16(12) . . ?
O9 Er2 O20 84.15(11) . . ?
O23 Er2 O20 78.79(12) . . ?
O16 Er2 O20 153.93(12) . . ?
O5 Er2 O20 118.29(12) . . ?
O6 Er2 O20 85.35(12) . . ?
O19 Er2 O20 53.86(12) . . ?
O9 Er2 N3 136.39(11) . . ?
O23 Er2 N3 129.47(11) . . ?
O16 Er2 N3 79.56(11) . . ?
O5 Er2 N3 67.71(10) . . ?
O6 Er2 N3 65.78(11) . . ?
O19 Er2 N3 76.32(12) . . ?
O20 Er2 N3 124.45(11) . . ?
O10 Er3 O25 84.25(11) . . ?
O10 Er3 O7 71.77(10) . . ?
O25 Er3 O7 145.82(11) . . ?
O10 Er3 O18 82.09(11) . . ?
O25 Er3 O18 77.28(12) . . ?
O7 Er3 O18 75.61(11) . . ?
O10 Er3 O8 153.36(11) . . ?
O25 Er3 O8 75.02(11) . . ?
O7 Er3 O8 133.85(10) . . ?
O18 Er3 O8 108.80(12) . . ?
O10 Er3 O21 103.10(11) . . ?
O25 Er3 O21 132.53(12) . . ?
O7 Er3 O21 77.87(11) . . ?
O18 Er3 O21 149.79(11) . . ?
O8 Er3 O21 79.93(12) . . ?
O10 Er3 O22 82.25(11) . . ?
O25 Er3 O22 81.23(12) . . ?
O7 Er3 O22 117.88(11) . . ?
O18 Er3 O22 154.50(11) . . ?
O8 Er3 O22 78.26(12) . . ?
O21 Er3 O22 54.31(11) . . ?
O10 Er3 N4 139.93(11) . . ?
O25 Er3 N4 125.15(11) . . ?
O7 Er3 N4 69.30(11) . . ?
O18 Er3 N4 79.55(11) . . ?
O8 Er3 N4 66.71(11) . . ?
O21 Er3 N4 77.73(11) . . ?
O22 Er3 N4 124.68(11) . . ?
O5 Mn1 O1 172.82(14) . . ?
O5 Mn1 O3 94.35(13) . . ?
O1 Mn1 O3 79.85(13) . . ?
O5 Mn1 O15 92.94(13) . . ?
O1 Mn1 O15 93.13(13) . . ?
O3 Mn1 O15 171.85(13) . . ?
O5 Mn1 O9 79.23(12) . . ?
O1 Mn1 O9 97.00(13) . . ?
O3 Mn1 O9 95.41(12) . . ?
O15 Mn1 O9 89.54(13) . . ?
O5 Mn1 O12 93.70(12) . . ?
O1 Mn1 O12 90.62(13) . . ?
O3 Mn1 O12 90.84(12) . . ?
O15 Mn1 O12 85.03(13) . . ?
O9 Mn1 O12 170.88(11) . . ?
O7 Mn2 O4 174.54(13) . . ?
O7 Mn2 O2 94.35(12) . . ?
O4 Mn2 O2 81.30(13) . . ?
O7 Mn2 O17 91.55(13) . . ?
O4 Mn2 O17 92.96(13) . . ?
O2 Mn2 O17 173.46(13) . . ?
O7 Mn2 O10 81.46(12) . . ?
O4 Mn2 O10 95.44(12) . . ?
O2 Mn2 O10 93.31(12) . . ?
O17 Mn2 O10 90.35(13) . . ?
O7 Mn2 O14 92.65(12) . . ?
O4 Mn2 O14 90.64(13) . . ?
O2 Mn2 O14 89.72(12) . . ?
O17 Mn2 O14 87.19(13) . . ?
O10 Mn2 O14 173.56(12) . . ?
C3 N1 C1B 122.0(5) . . ?
C3 N1 C5 109.8(4) . . ?
C1B N1 C5 103.2(5) . . ?
C3 N1 C1A 102.4(6) . . ?
C5 N1 C1A 114.6(5) . . ?
C3 N1 Er1 105.6(3) . . ?
C1B N1 Er1 104.4(4) . . ?
C5 N1 Er1 111.7(3) . . ?
C1A N1 Er1 111.9(4) . . ?
C2A C1A N1 114.5(9) . . ?
C2A C1A H1A1 108.6 . . ?
N1 C1A H1A1 108.6 . . ?
C2A C1A H1A2 108.6 . . ?
N1 C1A H1A2 108.6 . . ?
H1A1 C1A H1A2 107.6 . . ?
C1A C2A O1 113.5(10) . . ?
C1A C2A H2A1 108.9 . . ?
O1 C2A H2A1 108.9 . . ?
C1A C2A H2A2 108.9 . . ?
O1 C2A H2A2 108.9 . . ?
H2A1 C2A H2A2 107.7 . . ?
N1 C1B C2B 111.7(6) . . ?
N1 C1B H1B1 109.3 . . ?
C2B C1B H1B1 109.3 . . ?
N1 C1B H1B2 109.3 . . ?
C2B C1B H1B2 109.3 . . ?
H1B1 C1B H1B2 107.9 . . ?
O1 C2B C1B 104.3(6) . . ?
O1 C2B H2B1 110.9 . . ?
C1B C2B H2B1 110.9 . . ?
O1 C2B H2B2 110.9 . . ?
C1B C2B H2B2 110.9 . . ?
H2B1 C2B H2B2 108.9 . . ?
C2B O1 Mn1 128.5(4) . . ?
C2A O1 Mn1 117.3(5) . . ?
C2B O1 Er1 125.3(3) . . ?
C2A O1 Er1 118.3(5) . . ?
Mn1 O1 Er1 103.79(13) . . ?
N1 C3 C4 113.8(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 110.1(4) . . ?
O2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 O2 Mn2 125.2(3) . . ?
C4 O2 Er1 123.6(3) . . ?
Mn2 O2 Er1 105.01(13) . . ?
N1 C5 C6 117.7(4) . . ?
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 . . ?
C5 C6 C7A 114.1(5) . . ?
C5 C6 C7B 105.3(9) . . ?
C5 C6 H6A1 108.7 . . ?
C7A C6 H6A1 108.7 . . ?
C5 C6 H6A2 108.7 . . ?
C7A C6 H6A2 108.7 . . ?
H6A1 C6 H6A2 107.6 . . ?
C5 C6 H6B1 110.8 . . ?
C5 C6 H6B2 107.7 . . ?
H6B1 C6 H6B2 107.3 . . ?
C8A C7A C6 111.4(6) . . ?
C8A C7A H7A1 109.3 . . ?
C6 C7A H7A1 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
C6 C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108.0 . . ?
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 115.6(18) . . ?
C8B C7B H7B1 108.4 . . ?
C6 C7B H7B1 108.4 . . ?
C8B C7B H7B2 108.4 . . ?
C6 C7B H7B2 108.4 . . ?
H7B1 C7B H7B2 107.5 . . ?
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 118.5(5) . . ?
C11A N2 C13A 113.3(7) . . ?
C9 N2 C13A 102.6(7) . . ?
C9 N2 C11B 95.2(8) . . ?
C9 N2 C13B 117.9(7) . . ?
C11B N2 C13B 113.7(11) . . ?
C11A N2 Er1 104.2(4) . . ?
C9 N2 Er1 105.7(3) . . ?
C13A N2 Er1 112.5(6) . . ?
C11B N2 Er1 114.3(9) . . ?
C13B N2 Er1 109.3(6) . . ?
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 110.6(4) . . ?
O3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 O3 Mn1 126.1(3) . . ?
C10 O3 Er1 122.4(3) . . ?
Mn1 O3 Er1 105.71(13) . . ?
N2 C11A C12A 114.4(5) . . ?
N2 C11A H11A 108.7 . . ?
C12A C11A H11A 108.7 . . ?
N2 C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
O4 C12A C11A 111.8(6) . . ?
O4 C12A H12A 109.3 . . ?
C11A C12A H12A 109.3 . . ?
O4 C12A H12B 109.3 . . ?
C11A C12A H12B 109.3 . . ?
H12A C12A H12B 107.9 . . ?
N2 C11B C12B 108.5(13) . . ?
N2 C11B H11C 110.0 . . ?
C12B C11B H11C 110.0 . . ?
N2 C11B H11D 110.0 . . ?
C12B C11B H11D 110.0 . . ?
H11C C11B H11D 108.4 . . ?
C11B C12B O4 104.2(13) . . ?
C11B C12B H12C 110.9 . . ?
O4 C12B H12C 110.9 . . ?
C11B C12B H12D 110.9 . . ?
O4 C12B H12D 110.9 . . ?
H12C C12B H12D 108.9 . . ?
C12A O4 Mn2 127.3(3) . . ?
C12B O4 Mn2 114.5(6) . . ?
C12A O4 Er1 125.0(3) . . ?
C12B O4 Er1 117.6(7) . . ?
Mn2 O4 Er1 102.83(13) . . ?
N2 C13A C14A 111.6(11) . . ?
N2 C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
N2 C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
C15A C14A C13A 102.2(11) . . ?
C15A C14A H14A 111.3 . . ?
C13A C14A H14A 111.3 . . ?
C15A C14A H14B 111.3 . . ?
C13A C14A H14B 111.3 . . ?
H14A C14A H14B 109.2 . . ?
C16C C15A C14A 112.2(19) . . ?
C16C C15A C16A 100(2) . . ?
C14A C15A C16A 98.5(19) . . ?
C14B C13B N2 119.4(11) . . ?
C14B C13B H13C 107.5 . . ?
N2 C13B H13C 107.5 . . ?
C14B C13B H13D 107.5 . . ?
N2 C13B H13D 107.5 . . ?
H13C C13B H13D 107.0 . . ?
C13B C14B C15B 115.1(11) . . ?
C13B C14B H14C 108.5 . . ?
C15B C14B H14C 108.5 . . ?
C13B C14B H14D 108.5 . . ?
C15B C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
C16B C15B C14B 112.0(13) . . ?
C16B C15B H15C 109.2 . . ?
C14B C15B H15C 109.2 . . ?
C16B C15B H15D 109.2 . . ?
C14B C15B H15D 109.2 . . ?
H15C C15B H15D 107.9 . . ?
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 . . ?
C19 N3 C21 112.7(3) . . ?
C19 N3 C17 110.5(3) . . ?
C21 N3 C17 110.8(4) . . ?
C19 N3 Er2 104.2(3) . . ?
C21 N3 Er2 113.7(3) . . ?
C17 N3 Er2 104.5(2) . . ?
N3 C17 C18 110.3(4) . . ?
N3 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O5 C18 C17 108.1(4) . . ?
O5 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O5 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 O5 Mn1 123.4(3) . . ?
C18 O5 Er2 124.8(2) . . ?
Mn1 O5 Er2 106.13(13) . . ?
N3 C19 C20 110.4(4) . . ?
N3 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N3 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 C19 106.6(4) . . ?
O6 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
O6 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C20 O6 Er2 126.6(3) . . ?
C20 O6 H6 112(3) . . ?
Er2 O6 H6 108(3) . . ?
N3 C21 C22 116.7(4) . . ?
N3 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
N3 C21 H21B 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 111.2(4) . . ?
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 113.6(5) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
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 . . ?
C25 N4 C27 111.3(3) . . ?
C25 N4 C29 111.7(4) . . ?
C27 N4 C29 111.4(4) . . ?
C25 N4 Er3 106.2(2) . . ?
C27 N4 Er3 104.1(2) . . ?
C29 N4 Er3 111.7(3) . . ?
N4 C25 C26 111.6(4) . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
O7 C26 C25 108.0(3) . . ?
O7 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
O7 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C26 O7 Mn2 123.1(3) . . ?
C26 O7 Er3 120.8(2) . . ?
Mn2 O7 Er3 104.65(12) . . ?
N4 C27 C28 110.4(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 107.2(4) . . ?
O8 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
O8 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C28 O8 Er3 124.7(3) . . ?
C28 O8 H8 114(3) . . ?
Er3 O8 H8 105(3) . . ?
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 111.2(4) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 112.2(5) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
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 C35A 115.0(7) . . ?
C37A N5A C33A 111.2(7) . . ?
C35A N5A C33A 112.3(7) . . ?
C37A N5A H51 105.8 . . ?
C35A N5A H51 105.8 . . ?
C33A N5A H51 105.8 . . ?
N5A C33A C34A 115.4(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 108.7(7) . . ?
O9 C34A H34A 110.0 . . ?
C33A C34A H34A 110.0 . . ?
O9 C34A H34B 110.0 . . ?
C33A C34A H34B 110.0 . . ?
H34A C34A H34B 108.3 . . ?
C37B N5B C35B 110.5(8) . . ?
C37B N5B C33B 113.9(8) . . ?
C35B N5B C33B 113.8(8) . . ?
C37B N5B H52 106.0 . . ?
C35B N5B H52 106.0 . . ?
C33B N5B H52 106.0 . . ?
N5B C33B C34B 109.5(8) . . ?
N5B C33B H33C 109.8 . . ?
C34B C33B H33C 109.8 . . ?
N5B C33B H33D 109.8 . . ?
C34B C33B H33D 109.8 . . ?
H33C C33B H33D 108.2 . . ?
O9 C34B C33B 111.6(8) . . ?
O9 C34B H34C 109.3 . . ?
C33B C34B H34C 109.3 . . ?
O9 C34B H34D 109.3 . . ?
C33B C34B H34D 109.3 . . ?
H34C C34B H34D 108.0 . . ?
C34B O9 Mn1 124.1(4) . . ?
C34A O9 Mn1 112.6(4) . . ?
C34B O9 Er2 132.0(4) . . ?
C34A O9 Er2 127.4(4) . . ?
Mn1 O9 Er2 100.50(12) . . ?
C36A C35A N5A 108.7(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 112.1(7) . . ?
O10 C36A H36A 109.2 . . ?
C35A C36A H36A 109.2 . . ?
O10 C36A H36B 109.2 . . ?
C35A C36A H36B 109.2 . . ?
H36A C36A H36B 107.9 . . ?
C36B C35B N5B 114.6(9) . . ?
C36B C35B H35C 108.6 . . ?
N5B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
N5B C35B H35D 108.6 . . ?
H35C C35B H35D 107.6 . . ?
O10 C36B C35B 111.6(8) . . ?
O10 C36B H36C 109.3 . . ?
C35B C36B H36C 109.3 . . ?
O10 C36B H36D 109.3 . . ?
C35B C36B H36D 109.3 . . ?
H36C C36B H36D 108.0 . . ?
C36A O10 Mn2 125.6(4) . . ?
C36B O10 Mn2 112.3(5) . . ?
C36A O10 Er3 131.5(4) . . ?
C36B O10 Er3 129.3(4) . . ?
Mn2 O10 Er3 99.39(11) . . ?
N5A C37A C38A 111.6(8) . . ?
N5A C37A H37A 109.3 . . ?
C38A C37A H37A 109.3 . . ?
N5A C37A H37B 109.3 . . ?
C38A C37A H37B 109.3 . . ?
H37A C37A H37B 108.0 . . ?
C37A C38A C39A 110.1(10) . . ?
C37A C38A H38A 109.6 . . ?
C39A C38A H38A 109.6 . . ?
C37A C38A H38B 109.6 . . ?
C39A C38A H38B 109.6 . . ?
H38A C38A H38B 108.2 . . ?
C38A C39A C40 121.3(10) . . ?
C38A C39A H39A 107.0 . . ?
C40 C39A H39A 107.0 . . ?
C38A C39A H39B 107.0 . . ?
C40 C39A H39B 107.0 . . ?
H39A C39A H39B 106.8 . . ?
N5B C37B C38B 113.1(9) . . ?
N5B C37B H37C 109.0 . . ?
C38B C37B H37C 109.0 . . ?
N5B C37B H37D 109.0 . . ?
C38B C37B H37D 109.0 . . ?
H37C C37B H37D 107.8 . . ?
C37B C38B C39B 106.6(10) . . ?
C37B C38B H38C 110.4 . . ?
C39B C38B H38C 110.4 . . ?
C37B C38B H38D 110.4 . . ?
C39B C38B H38D 110.4 . . ?
H38C C38B H38D 108.6 . . ?
C40 C39B C38B 106.5(11) . . ?
C40 C39B H39C 110.4 . . ?
C38B C39B H39C 110.4 . . ?
C40 C39B H39D 110.4 . . ?
C38B C39B H39D 110.4 . . ?
H39C C39B H39D 108.6 . . ?
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 109.1 . . ?
H40C C40 H40D 106.6 . . ?
C39B C40 H40E 109.6 . . ?
H40D C40 H40E 109.5 . . ?
C39B C40 H40F 109.8 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C41 O11 Er1 133.1(3) . . ?
C41 O12 Mn1 129.5(3) . . ?
O12 C41 O11 124.5(4) . . ?
O12 C41 C42 117.8(4) . . ?
O11 C41 C42 117.7(4) . . ?
C43B C42 C45B 126.7(14) . . ?
C43B C42 C41 114.3(10) . . ?
C45A C42 C41 110.4(5) . . ?
C45B C42 C41 109.7(10) . . ?
C45A C42 C43A 110.4(5) . . ?
C41 C42 C43A 112.0(5) . . ?
C43B C42 C44B 103.1(16) . . ?
C45B C42 C44B 93.3(16) . . ?
C41 C42 C44B 104.6(14) . . ?
C45A C42 C44A 109.6(5) . . ?
C41 C42 C44A 106.8(5) . . ?
C43A C42 C44A 107.5(5) . . ?
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 Er1 131.8(3) . . ?
C46 O14 Mn2 129.6(3) . . ?
O14 C46 O13 125.4(4) . . ?
O14 C46 C47 117.2(4) . . ?
O13 C46 C47 117.3(4) . . ?
C49 C47 C50 113.0(6) . . ?
C49 C47 C46 110.2(4) . . ?
C50 C47 C46 107.6(4) . . ?
C49 C47 C48 108.5(5) . . ?
C50 C47 C48 107.5(5) . . ?
C46 C47 C48 110.1(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 131.0(3) . . ?
C51 O16 Er2 132.6(3) . . ?
O16 C51 O15 125.7(4) . . ?
O16 C51 C52 119.3(4) . . ?
O15 C51 C52 114.9(4) . . ?
C54B C52 C53B 108.0(8) . . ?
C54B C52 C51 112.1(6) . . ?
C55A C52 C51 114.9(6) . . ?
C53B C52 C51 112.1(6) . . ?
C55A C52 C53A 113.0(8) . . ?
C51 C52 C53A 109.1(6) . . ?
C55A C52 C54A 106.4(8) . . ?
C51 C52 C54A 102.2(6) . . ?
C53A C52 C54A 110.7(8) . . ?
C54B C52 C55B 108.4(8) . . ?
C53B C52 C55B 111.7(7) . . ?
C51 C52 C55B 104.4(6) . . ?
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 129.6(3) . . ?
C56 O18 Er3 132.7(3) . . ?
O18 C56 O17 125.7(4) . . ?
O18 C56 C57 119.2(4) . . ?
O17 C56 C57 115.1(4) . . ?
C60A C57 C58A 108.6(6) . . ?
C58B C57 C59B 112(3) . . ?
C60A C57 C56 110.6(5) . . ?
C58A C57 C56 112.0(5) . . ?
C58B C57 C56 117(2) . . ?
C59B C57 C56 116.4(11) . . ?
C58B C57 C60B 102(3) . . ?
C59B C57 C60B 103(2) . . ?
C56 C57 C60B 104(2) . . ?
C60A C57 C59A 112.0(8) . . ?
C58A C57 C59A 109.4(7) . . ?
C56 C57 C59A 104.1(5) . . ?
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 Er2 93.9(3) . . ?
C61 O20 Er2 90.3(3) . . ?
O20 C61 O19 121.4(4) . . ?
O20 C61 C62 120.8(5) . . ?
O19 C61 C62 117.8(5) . . ?
C64B C62 C65B 107.8(11) . . ?
C63A C62 C61 110.1(6) . . ?
C64B C62 C61 116.0(9) . . ?
C65B C62 C61 111.2(8) . . ?
C63A C62 C65A 111.9(8) . . ?
C61 C62 C65A 105.1(6) . . ?
C63A C62 C64A 114.6(7) . . ?
C61 C62 C64A 109.5(6) . . ?
C65A C62 C64A 105.0(7) . . ?
C64B C62 C63B 112.2(10) . . ?
C65B C62 C63B 103.5(10) . . ?
C61 C62 C63B 105.5(6) . . ?
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 Er3 92.5(3) . . ?
C66 O22 Er3 91.3(3) . . ?
O22 C66 O21 121.4(5) . . ?
O22 C66 C67 121.0(4) . . ?
O21 C66 C67 117.6(5) . . ?
C69B C67 C66 115.5(11) . . ?
C70A C67 C66 106.4(7) . . ?
C69B C67 C70B 106(2) . . ?
C66 C67 C70B 103(2) . . ?
C70A C67 C68A 100.2(9) . . ?
C66 C67 C68A 111.0(7) . . ?
C69B C67 C68B 108.6(13) . . ?
C66 C67 C68B 108.8(7) . . ?
C70B C67 C68B 115(2) . . ?
C70A C67 C69A 114.5(9) . . ?
C66 C67 C69A 106.8(6) . . ?
C68A C67 C69A 117.5(8) . . ?
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 Er2 137.6(3) . . ?
O24 C71 O23 123.8(5) . . ?
O24 C71 C72 119.1(5) . . ?
O23 C71 C72 117.0(5) . . ?
C75 C72 C74 111.1(6) . . ?
C75 C72 C73 110.3(6) . . ?
C74 C72 C73 109.0(6) . . ?
C75 C72 C71 110.1(5) . . ?
C74 C72 C71 107.9(5) . . ?
C73 C72 C71 108.4(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 Er3 137.8(3) . . ?
O26 C76 O25 124.4(5) . . ?
O26 C76 C77 116.8(4) . . ?
O25 C76 C77 118.8(4) . . ?
C78A C77 C80A 105.7(10) . . ?
C79B C77 C78B 112.4(8) . . ?
C79B C77 C76 113.9(7) . . ?
C78A C77 C76 112.4(6) . . ?
C80A C77 C76 106.7(8) . . ?
C78B C77 C76 110.3(6) . . ?
C79B C77 C80B 104.1(12) . . ?
C78B C77 C80B 109.1(11) . . ?
C76 C77 C80B 106.6(12) . . ?
C78A C77 C79A 115.4(7) . . ?
C80A C77 C79A 111.2(9) . . ?
C76 C77 C79A 105.2(6) . . ?
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 174(3) . . ?
N91B C91B C92B 172(3) . . ?
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
Er1 O2 2.256(3) . ?
Er1 O3 2.273(3) . ?
Er1 O11 2.278(3) . ?
Er1 O13 2.307(3) . ?
Er1 O4 2.339(3) . ?
Er1 O1 2.354(3) . ?
Er1 N1 2.641(4) . ?
Er1 N2 2.673(4) . ?
Er2 O9 2.216(3) . ?
Er2 O23 2.304(3) . ?
Er2 O16 2.312(3) . ?
Er2 O5 2.314(3) . ?
Er2 O6 2.337(3) . ?
Er2 O19 2.374(3) . ?
Er2 O20 2.458(3) . ?
Er2 N3 2.636(4) . ?
Er3 O10 2.207(3) . ?
Er3 O25 2.309(3) . ?
Er3 O7 2.311(3) . ?
Er3 O18 2.333(3) . ?
Er3 O8 2.340(3) . ?
Er3 O21 2.391(3) . ?
Er3 O22 2.429(3) . ?
Er3 N4 2.606(3) . ?
Mn1 O5 1.884(3) . ?
Mn1 O1 1.896(3) . ?
Mn1 O3 1.929(3) . ?
Mn1 O15 1.986(3) . ?
Mn1 O9 2.162(3) . ?
Mn1 O12 2.225(3) . ?
Mn2 O7 1.886(3) . ?
Mn2 O4 1.907(3) . ?
Mn2 O2 1.934(3) . ?
Mn2 O17 1.968(3) . ?
Mn2 O10 2.162(3) . ?
Mn2 O14 2.200(3) . ?
N1 C3 1.465(6) . ?
N1 C1B 1.475(9) . ?
N1 C5 1.485(6) . ?
N1 C1A 1.514(11) . ?
C1A C2A 1.416(16) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O1 1.497(13) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C1B C2B 1.576(11) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O1 1.405(8) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3 C4 1.513(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.408(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.515(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7A 1.521(8) . ?
C6 C7B 1.579(15) . ?
C6 H6A1 0.9900 . ?
C6 H6A2 0.9900 . ?
C6 H6B1 0.9800 . ?
C6 H6B2 0.9878 . ?
C7A C8A 1.503(10) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C7B C8B 1.500(17) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N2 C11A 1.455(7) . ?
N2 C9 1.468(6) . ?
N2 C13A 1.470(16) . ?
N2 C11B 1.529(15) . ?
N2 C13B 1.539(16) . ?
C9 C10 1.487(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.401(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11A C12A 1.495(10) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A O4 1.359(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11B C12B 1.58(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O4 1.597(17) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13A C14A 1.63(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.59(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16C 1.511(18) . ?
C15A C16A 1.579(19) . ?
C13B C14B 1.438(18) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.535(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.51(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
N3 C19 1.479(6) . ?
N3 C21 1.488(6) . ?
N3 C17 1.493(5) . ?
C17 C18 1.526(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O5 1.425(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.520(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.426(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6 H6 0.88(3) . ?
C21 C22 1.532(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N4 C25 1.474(6) . ?
N4 C27 1.489(6) . ?
N4 C29 1.496(6) . ?
C25 C26 1.516(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.428(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.499(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O8 1.432(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O8 H8 0.88(3) . ?
C29 C30 1.529(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.521(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5A C37A 1.487(11) . ?
N5A C35A 1.516(11) . ?
N5A C33A 1.527(11) . ?
N5A H51 0.9300 . ?
C33A C34A 1.536(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A O9 1.482(10) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
N5B C37B 1.506(13) . ?
N5B C35B 1.511(13) . ?
N5B C33B 1.512(13) . ?
N5B H52 0.9300 . ?
C33B C34B 1.542(13) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B O9 1.384(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35A C36A 1.511(12) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A O10 1.395(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C35B C36B 1.504(14) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B O10 1.473(10) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A C38A 1.522(14) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.564(16) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40 1.579(14) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C37B C38B 1.510(15) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.513(18) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40 1.497(14) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9802 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9798 . ?
O11 C41 1.279(5) . ?
O12 C41 1.246(5) . ?
C41 C42 1.530(7) . ?
C42 C43B 1.473(14) . ?
C42 C45A 1.497(7) . ?
C42 C45B 1.502(13) . ?
C42 C43A 1.533(8) . ?
C42 C44B 1.554(15) . ?
C42 C44A 1.559(8) . ?
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 1.272(5) . ?
O14 C46 1.250(5) . ?
C46 C47 1.540(6) . ?
C47 C49 1.490(8) . ?
C47 C50 1.492(8) . ?
C47 C48 1.548(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 1.275(5) . ?
O16 C51 1.249(5) . ?
C51 C52 1.537(7) . ?
C52 C54B 1.474(10) . ?
C52 C55A 1.480(10) . ?
C52 C53B 1.501(10) . ?
C52 C53A 1.567(9) . ?
C52 C54A 1.604(9) . ?
C52 C55B 1.619(10) . ?
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 1.279(5) . ?
O18 C56 1.251(6) . ?
C56 C57 1.530(6) . ?
C57 C60A 1.515(9) . ?
C57 C58A 1.517(7) . ?
C57 C58B 1.522(16) . ?
C57 C59B 1.523(14) . ?
C57 C60B 1.534(13) . ?
C57 C59A 1.537(8) . ?
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 1.261(6) . ?
O20 C61 1.249(6) . ?
C61 C62 1.537(7) . ?
C62 C63A 1.495(10) . ?
C62 C64B 1.495(12) . ?
C62 C65B 1.529(12) . ?
C62 C65A 1.537(10) . ?
C62 C64A 1.553(10) . ?
C62 C63B 1.561(11) . ?
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 1.271(6) . ?
O22 C66 1.252(6) . ?
C66 C67 1.539(7) . ?
C67 C69B 1.475(13) . ?
C67 C70A 1.514(10) . ?
C67 C70B 1.541(12) . ?
C67 C68A 1.547(10) . ?
C67 C68B 1.562(11) . ?
C67 C69A 1.562(10) . ?
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 1.271(6) . ?
O24 C71 1.249(6) . ?
C71 C72 1.536(8) . ?
C72 C75 1.520(8) . ?
C72 C74 1.523(9) . ?
C72 C73 1.531(9) . ?
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 1.259(6) . ?
O26 C76 1.246(6) . ?
C76 C77 1.550(7) . ?
C77 C79B 1.474(10) . ?
C77 C78A 1.487(9) . ?
C77 C80A 1.518(11) . ?
C77 C78B 1.540(9) . ?
C77 C80B 1.561(13) . ?
C77 C79A 1.593(10) . ?
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 1.464(14) . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
N91B C91B 1.17(2) . ?
C91B C92B 1.472(14) . ?
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 0.88(3) 1.65(4) 2.508(5) 165(5) .
O8 H8 O26 0.88(3) 1.65(3) 2.515(5) 171(5) .
N5A H51 O22 0.93 1.92 2.803(8) 156.9 .
N5B H52 O20 0.93 2.16 3.043(9) 158.6 .
