#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330665.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_4330665
loop_
_publ_author_name
'Veronika Hoeke'
'Maik Heidemeier'
'Erich Krickemeyer'
'Anja Stammler'
'Hartmut Bögge'
'Jürgen Schnack'
'Andrei Postnikov'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Environmental Influence on the Single-Molecule Magnet Behavior of
 [MnIII6CrIII]3+: Molecular Symmetry versus Solid-State Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10929
_journal_page_last               10954
_journal_paper_doi               10.1021/ic301406j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C254 H311 B3 Cr Mn6 N37 O13'
_chemical_formula_weight         4504.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.3520(10)
_cell_angle_beta                 93.1550(10)
_cell_angle_gamma                112.9210(10)
_cell_formula_units_Z            2
_cell_length_a                   20.3291(11)
_cell_length_b                   20.5878(11)
_cell_length_c                   34.7747(19)
_cell_measurement_reflns_used    6884
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.23
_cell_volume                     12871.0(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            115745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       column
_exptl_crystal_F_000             4774
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2883
_refine_ls_number_reflns         45203
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0740
_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)+(0.1066P)²+13.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                29301
_reflns_number_total             45203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301406j_si_002_4.cif
_cod_data_source_block           gl1599
_cod_database_code               4330665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.83671(4) 0.14426(3) 0.023839(19) 0.02227(16) Uani 1 1 d .
Mn3 Mn 0.73564(4) -0.21787(3) -0.055064(18) 0.02119(15) Uani 1 1 d .
Mn2 Mn 0.90617(4) -0.05017(3) 0.135290(19) 0.02265(16) Uani 1 1 d .
Cr1 Cr 1.0000 0.0000 0.0000 0.0195(2) Uani 1 2 d S
O11 O 0.76382(16) 0.04787(15) 0.00964(8) 0.0235(7) Uani 1 1 d .
O12 O 0.82818(17) 0.15110(16) -0.02853(9) 0.0301(7) Uani 1 1 d .
O21 O 0.84299(16) -0.00898(16) 0.12161(8) 0.0248(7) Uani 1 1 d .
O22 O 0.97920(17) 0.03978(16) 0.16359(9) 0.0297(7) Uani 1 1 d .
O31 O 0.73212(16) -0.19351(15) 0.00071(8) 0.0227(6) Uani 1 1 d .
O32 O 0.77266(17) -0.28767(16) -0.05398(9) 0.0272(7) Uani 1 1 d .
N11 N 0.82953(19) 0.14941(19) 0.08012(10) 0.0239(8) Uani 1 1 d .
N12 N 0.88296(19) 0.25239(19) 0.04471(10) 0.0236(8) Uani 1 1 d .
N21 N 0.8278(2) -0.14785(18) 0.11192(10) 0.0229(8) Uani 1 1 d .
N22 N 0.9512(2) -0.10524(19) 0.15844(10) 0.0250(8) Uani 1 1 d .
N31 N 0.68692(19) -0.15430(19) -0.06145(10) 0.0231(8) Uani 1 1 d .
N32 N 0.71413(19) -0.24901(19) -0.11457(10) 0.0237(8) Uani 1 1 d .
O33 O 0.61602(19) -0.31106(19) -0.05655(10) 0.0423(9) Uani 1 1 d .
C1 C 0.7631(2) -0.0008(2) 0.02827(12) 0.0203(9) Uani 1 1 d .
C2 C 0.7934(2) 0.0198(2) 0.06930(12) 0.0207(9) Uani 1 1 d .
C3 C 0.8037(2) -0.0331(2) 0.08579(12) 0.0207(9) Uani 1 1 d .
C4 C 0.7761(2) -0.1081(2) 0.06359(12) 0.0227(9) Uani 1 1 d .
C5 C 0.7456(2) -0.1280(2) 0.02220(12) 0.0206(9) Uani 1 1 d .
C6 C 0.7330(2) -0.0763(2) 0.00555(12) 0.0224(9) Uani 1 1 d .
C11 C 0.8100(2) 0.0928(2) 0.09487(12) 0.0216(9) Uani 1 1 d .
C12 C 0.7980(3) 0.1037(2) 0.13789(13) 0.0278(10) Uani 1 1 d .
H12A H 0.8448 0.1315 0.1557 0.042 Uiso 1 1 calc R
H12B H 0.7740 0.0558 0.1431 0.042 Uiso 1 1 calc R
H12C H 0.7676 0.1307 0.1429 0.042 Uiso 1 1 calc R
C13 C 0.8373(3) 0.2220(2) 0.10343(13) 0.0274(10) Uani 1 1 d .
H13B H 0.8503 0.2282 0.1323 0.033 Uiso 1 1 calc R
H13C H 0.7910 0.2267 0.0993 0.033 Uiso 1 1 calc R
C14 C 0.8962(3) 0.2802(2) 0.08983(13) 0.0294(11) Uani 1 1 d .
C15 C 0.9712(3) 0.2854(3) 0.10435(15) 0.0413(13) Uani 1 1 d .
H15E H 0.9727 0.2375 0.0943 0.062 Uiso 1 1 calc R
H15F H 0.9806 0.3002 0.1337 0.062 Uiso 1 1 calc R
H15K H 1.0081 0.3219 0.0943 0.062 Uiso 1 1 calc R
C16 C 0.8913(3) 0.3539(3) 0.10478(16) 0.0421(13) Uani 1 1 d .
H16E H 0.8430 0.3489 0.0950 0.063 Uiso 1 1 calc R
H16F H 0.9277 0.3909 0.0947 0.063 Uiso 1 1 calc R
H16G H 0.9002 0.3692 0.1341 0.063 Uiso 1 1 calc R
C17 C 0.9036(2) 0.2975(2) 0.02303(14) 0.0287(10) Uani 1 1 d .
H17K H 0.9239 0.3483 0.0367 0.034 Uiso 1 1 calc R
C21 C 0.7772(2) -0.1639(2) 0.08212(12) 0.0224(9) Uani 1 1 d .
C22 C 0.7170(2) -0.2403(2) 0.06880(14) 0.0290(10) Uani 1 1 d .
H22A H 0.7345 -0.2738 0.0523 0.043 Uiso 1 1 calc R
H22B H 0.6759 -0.2396 0.0531 0.043 Uiso 1 1 calc R
H22C H 0.7017 -0.2569 0.0924 0.043 Uiso 1 1 calc R
C23 C 0.8316(3) -0.2001(2) 0.13387(14) 0.0301(11) Uani 1 1 d .
H23I H 0.8032 -0.2511 0.1172 0.036 Uiso 1 1 calc R
H23J H 0.8111 -0.1930 0.1589 0.036 Uiso 1 1 calc R
C24 C 0.9104(3) -0.1862(2) 0.14346(14) 0.0297(11) Uani 1 1 d .
C25 C 0.9376(3) -0.2125(3) 0.10478(15) 0.0368(12) Uani 1 1 d .
H25I H 0.9327 -0.1859 0.0856 0.055 Uiso 1 1 calc R
H25J H 0.9088 -0.2652 0.0930 0.055 Uiso 1 1 calc R
H25K H 0.9886 -0.2032 0.1112 0.055 Uiso 1 1 calc R
C26 C 0.9178(3) -0.2280(3) 0.17395(15) 0.0403(13) Uani 1 1 d .
H26E H 0.9004 -0.2110 0.1984 0.060 Uiso 1 1 calc R
H26F H 0.9687 -0.2187 0.1805 0.060 Uiso 1 1 calc R
H26G H 0.8889 -0.2807 0.1623 0.060 Uiso 1 1 calc R
C27 C 1.0083(3) -0.0743(3) 0.18564(13) 0.0277(10) Uani 1 1 d .
H27B H 1.0222 -0.1063 0.1965 0.033 Uiso 1 1 calc R
C31 C 0.6895(2) -0.0985(2) -0.03374(12) 0.0224(9) Uani 1 1 d .
C32 C 0.6417(3) -0.0602(3) -0.04100(14) 0.0311(11) Uani 1 1 d .
H32A H 0.6609 -0.0309 -0.0596 0.047 Uiso 1 1 calc R
H32B H 0.6410 -0.0280 -0.0156 0.047 Uiso 1 1 calc R
H32C H 0.5925 -0.0968 -0.0525 0.047 Uiso 1 1 calc R
C33 C 0.6394(2) -0.1827(3) -0.10051(13) 0.0288(10) Uani 1 1 d .
H33A H 0.6268 -0.1439 -0.1066 0.035 Uiso 1 1 calc R
H33B H 0.5940 -0.2245 -0.1000 0.035 Uiso 1 1 calc R
C34 C 0.6802(3) -0.2078(2) -0.13257(13) 0.0274(10) Uani 1 1 d .
C35 C 0.7409(3) -0.1419(3) -0.13988(15) 0.0390(12) Uani 1 1 d .
H35A H 0.7663 -0.1588 -0.1603 0.058 Uiso 1 1 calc R
H35B H 0.7749 -0.1133 -0.1149 0.058 Uiso 1 1 calc R
H35C H 0.7204 -0.1112 -0.1491 0.058 Uiso 1 1 calc R
C36 C 0.6256(3) -0.2548(3) -0.17070(14) 0.0379(12) Uani 1 1 d .
H36A H 0.6505 -0.2714 -0.1916 0.057 Uiso 1 1 calc R
H36B H 0.6030 -0.2256 -0.1799 0.057 Uiso 1 1 calc R
H36C H 0.5883 -0.2974 -0.1651 0.057 Uiso 1 1 calc R
C37 C 0.7255(2) -0.3015(2) -0.13665(13) 0.0251(10) Uani 1 1 d .
H37A H 0.7095 -0.3136 -0.1646 0.030 Uiso 1 1 calc R
C81 C 0.9537(2) 0.0742(2) 0.01354(12) 0.0236(10) Uani 1 1 d .
N81 N 0.9258(2) 0.1136(2) 0.02093(11) 0.0307(9) Uani 1 1 d .
C82 C 0.9720(2) -0.0302(2) 0.05149(13) 0.0242(10) Uani 1 1 d .
N82 N 0.9539(2) -0.0466(2) 0.08021(11) 0.0299(9) Uani 1 1 d .
C83 C 0.9004(2) -0.0812(2) -0.03089(13) 0.0223(9) Uani 1 1 d .
N83 N 0.8453(2) -0.1268(2) -0.04611(11) 0.0296(9) Uani 1 1 d .
C101 C 0.8623(2) 0.2055(2) -0.04390(13) 0.0256(10) Uani 1 1 d .
C102 C 0.8993(3) 0.2789(3) -0.01963(14) 0.0289(10) Uani 1 1 d .
C103 C 0.9309(3) 0.3368(3) -0.03674(14) 0.0306(11) Uani 1 1 d .
H10F H 0.9542 0.3856 -0.0200 0.037 Uiso 1 1 calc R
C104 C 0.9286(3) 0.3237(3) -0.07777(15) 0.0326(11) Uani 1 1 d .
C105 C 0.8941(3) 0.2503(3) -0.10121(15) 0.0330(11) Uani 1 1 d .
H10E H 0.8929 0.2410 -0.1294 0.040 Uiso 1 1 calc R
C106 C 0.8618(2) 0.1910(3) -0.08620(13) 0.0276(10) Uani 1 1 d .
C110 C 0.8256(3) 0.1112(3) -0.11294(13) 0.0319(11) Uani 1 1 d .
C111 C 0.8302(3) 0.1084(3) -0.15737(15) 0.0460(14) Uani 1 1 d .
H11B H 0.8069 0.0574 -0.1738 0.069 Uiso 1 1 calc R
H11C H 0.8810 0.1298 -0.1608 0.069 Uiso 1 1 calc R
H11D H 0.8054 0.1364 -0.1658 0.069 Uiso 1 1 calc R
C112 C 0.8638(3) 0.0667(3) -0.10062(16) 0.0426(13) Uani 1 1 d .
H12F H 0.8407 0.0161 -0.1177 0.064 Uiso 1 1 calc R
H12G H 0.8604 0.0670 -0.0726 0.064 Uiso 1 1 calc R
H12H H 0.9148 0.0885 -0.1037 0.064 Uiso 1 1 calc R
C113 C 0.7444(3) 0.0770(3) -0.10983(16) 0.0469(14) Uani 1 1 d .
H12I H 0.7220 0.0264 -0.1269 0.070 Uiso 1 1 calc R
H12J H 0.7207 0.1056 -0.1186 0.070 Uiso 1 1 calc R
H12K H 0.7389 0.0773 -0.0820 0.070 Uiso 1 1 calc R
C120 C 0.9631(3) 0.3874(3) -0.09684(16) 0.0377(12) Uani 1 1 d .
C121 C 1.0401(4) 0.4036(6) -0.0974(3) 0.128(5) Uani 1 1 d .
H12L H 1.0616 0.4439 -0.1096 0.193 Uiso 1 1 calc R
H12M H 1.0448 0.3599 -0.1130 0.193 Uiso 1 1 calc R
H12N H 1.0652 0.4178 -0.0699 0.193 Uiso 1 1 calc R
C122 C 0.9279(5) 0.3648(5) -0.1411(2) 0.101(3) Uani 1 1 d .
H12R H 0.9503 0.4057 -0.1528 0.151 Uiso 1 1 calc R
H12S H 0.8760 0.3523 -0.1426 0.151 Uiso 1 1 calc R
H12T H 0.9352 0.3221 -0.1560 0.151 Uiso 1 1 calc R
C123 C 0.9525(8) 0.4530(4) -0.0751(3) 0.171(7) Uani 1 1 d .
H12O H 0.9745 0.4928 -0.0876 0.257 Uiso 1 1 calc R
H12P H 0.9754 0.4687 -0.0471 0.257 Uiso 1 1 calc R
H12Q H 0.9006 0.4407 -0.0764 0.257 Uiso 1 1 calc R
C201 C 1.0368(2) 0.0564(2) 0.18903(12) 0.0253(10) Uani 1 1 d .
C202 C 1.0531(2) 0.0025(3) 0.20135(13) 0.0274(10) Uani 1 1 d .
C203 C 1.1144(3) 0.0238(3) 0.23003(14) 0.0335(11) Uani 1 1 d .
H20D H 1.1243 -0.0129 0.2381 0.040 Uiso 1 1 calc R
C204 C 1.1605(3) 0.0966(3) 0.24680(14) 0.0347(12) Uani 1 1 d .
C205 C 1.1441(3) 0.1485(3) 0.23310(14) 0.0325(11) Uani 1 1 d .
H20C H 1.1761 0.1987 0.2438 0.039 Uiso 1 1 calc R
C206 C 1.0852(2) 0.1319(3) 0.20529(13) 0.0292(10) Uani 1 1 d .
C210 C 1.0705(3) 0.1908(3) 0.19090(16) 0.0363(12) Uani 1 1 d .
C211 C 1.1283(3) 0.2685(3) 0.21241(19) 0.0528(16) Uani 1 1 d .
H21U H 1.1762 0.2717 0.2072 0.079 Uiso 1 1 calc R
H21V H 1.1276 0.2783 0.2413 0.079 Uiso 1 1 calc R
H21W H 1.1178 0.3047 0.2024 0.079 Uiso 1 1 calc R
C212 C 0.9966(3) 0.1891(3) 0.20009(19) 0.0507(15) Uani 1 1 d .
H21I H 0.9584 0.1405 0.1869 0.076 Uiso 1 1 calc R
H21J H 0.9874 0.2261 0.1902 0.076 Uiso 1 1 calc R
H21K H 0.9971 0.1997 0.2291 0.076 Uiso 1 1 calc R
C213 C 1.0727(3) 0.1791(3) 0.14558(16) 0.0452(14) Uani 1 1 d .
H21F H 1.1199 0.1803 0.1402 0.068 Uiso 1 1 calc R
H21G H 1.0651 0.2182 0.1370 0.068 Uiso 1 1 calc R
H21H H 1.0344 0.1315 0.1308 0.068 Uiso 1 1 calc R
C220 C 1.2265(3) 0.1216(3) 0.27929(16) 0.0429(13) Uani 1 1 d .
C221 C 1.2365(4) 0.0583(4) 0.2895(2) 0.078(2) Uani 1 1 d .
H22G H 1.2791 0.0772 0.3103 0.118 Uiso 1 1 calc R
H22H H 1.2434 0.0273 0.2655 0.118 Uiso 1 1 calc R
H22I H 1.1935 0.0292 0.2994 0.118 Uiso 1 1 calc R
C222 C 1.2161(4) 0.1681(4) 0.3180(2) 0.084(3) Uani 1 1 d .
H22M H 1.2581 0.1842 0.3388 0.126 Uiso 1 1 calc R
H22N H 1.1722 0.1386 0.3271 0.126 Uiso 1 1 calc R
H22O H 1.2114 0.2110 0.3129 0.126 Uiso 1 1 calc R
C223 C 1.2950(4) 0.1668(5) 0.2653(3) 0.095(3) Uani 1 1 d .
H22P H 1.3368 0.1827 0.2861 0.142 Uiso 1 1 calc R
H22Q H 1.2909 0.2100 0.2600 0.142 Uiso 1 1 calc R
H22R H 1.3015 0.1370 0.2407 0.142 Uiso 1 1 calc R
C301 C 0.7832(2) -0.3346(2) -0.08320(13) 0.0234(9) Uani 1 1 d .
C302 C 0.7595(2) -0.3442(2) -0.12420(13) 0.0246(10) Uani 1 1 d .
C303 C 0.7680(2) -0.3981(2) -0.15415(13) 0.0258(10) Uani 1 1 d .
H30B H 0.7517 -0.4041 -0.1814 0.031 Uiso 1 1 calc R
C304 C 0.7990(2) -0.4419(2) -0.14520(13) 0.0269(10) Uani 1 1 d .
C305 C 0.8246(2) -0.4295(2) -0.10444(13) 0.0254(10) Uani 1 1 d .
H30A H 0.8480 -0.4584 -0.0979 0.031 Uiso 1 1 calc R
C306 C 0.8177(2) -0.3781(2) -0.07341(13) 0.0260(10) Uani 1 1 d .
C310 C 0.8478(3) -0.3664(3) -0.02945(13) 0.0318(11) Uani 1 1 d .
C311 C 0.8845(3) -0.4174(3) -0.02583(16) 0.0493(15) Uani 1 1 d .
H31G H 0.8496 -0.4685 -0.0368 0.074 Uiso 1 1 calc R
H31H H 0.9024 -0.4089 0.0024 0.074 Uiso 1 1 calc R
H31I H 0.9252 -0.4074 -0.0408 0.074 Uiso 1 1 calc R
C312 C 0.7851(3) -0.3834(3) -0.00481(16) 0.0476(14) Uani 1 1 d .
H31D H 0.7496 -0.4341 -0.0164 0.071 Uiso 1 1 calc R
H31E H 0.7618 -0.3499 -0.0053 0.071 Uiso 1 1 calc R
H31F H 0.8043 -0.3771 0.0229 0.071 Uiso 1 1 calc R
C313 C 0.9045(3) -0.2869(3) -0.01177(15) 0.0436(13) Uani 1 1 d .
H31A H 0.9438 -0.2770 -0.0277 0.065 Uiso 1 1 calc R
H31B H 0.9241 -0.2802 0.0159 0.065 Uiso 1 1 calc R
H31C H 0.8818 -0.2529 -0.0123 0.065 Uiso 1 1 calc R
C320 C 0.8090(3) -0.5015(3) -0.17712(13) 0.0294(10) Uani 1 1 d .
C321 C 0.7743(3) -0.5094(3) -0.21946(14) 0.0401(13) Uani 1 1 d .
H32D H 0.7816 -0.5477 -0.2389 0.060 Uiso 1 1 calc R
H32E H 0.7968 -0.4627 -0.2262 0.060 Uiso 1 1 calc R
H32F H 0.7223 -0.5227 -0.2202 0.060 Uiso 1 1 calc R
C322 C 0.8898(3) -0.4818(3) -0.17722(15) 0.0386(12) Uani 1 1 d .
H32G H 0.9130 -0.4764 -0.1505 0.058 Uiso 1 1 calc R
H32H H 0.9121 -0.4355 -0.1844 0.058 Uiso 1 1 calc R
H32I H 0.8959 -0.5208 -0.1968 0.058 Uiso 1 1 calc R
C323 C 0.7725(3) -0.5757(3) -0.16804(16) 0.0413(13) Uani 1 1 d .
H32J H 0.7936 -0.5724 -0.1412 0.062 Uiso 1 1 calc R
H32K H 0.7802 -0.6133 -0.1879 0.062 Uiso 1 1 calc R
H32L H 0.7205 -0.5889 -0.1692 0.062 Uiso 1 1 calc R
N933 N 0.8435(3) -0.0462(3) 0.19943(14) 0.0548(13) Uani 1 1 d D
C933 C 0.7521(5) -0.0064(5) 0.2374(3) 0.097(3) Uani 1 1 d D
H93F H 0.7377 -0.0332 0.2576 0.145 Uiso 1 1 calc R
H93G H 0.7092 -0.0174 0.2184 0.145 Uiso 1 1 calc R
H93H H 0.7754 0.0464 0.2505 0.145 Uiso 1 1 calc R
C934 C 0.8031(4) -0.0289(4) 0.21576(18) 0.0578(16) Uani 1 1 d D
Mn4 Mn 1.03333(4) 0.27015(4) 0.410297(19) 0.02404(16) Uani 1 1 d .
Mn5 Mn 0.74054(4) 0.34951(4) 0.406177(19) 0.02446(16) Uani 1 1 d .
Mn6 Mn 0.87336(4) 0.29762(4) 0.571125(19) 0.02360(16) Uani 1 1 d .
Cr2 Cr 1.0000 0.5000 0.5000 0.0200(2) Uani 1 2 d S
O41 O 0.93181(16) 0.23763(17) 0.39539(8) 0.0274(7) Uani 1 1 d .
O42 O 1.05948(16) 0.32139(17) 0.37186(9) 0.0293(7) Uani 1 1 d .
O51 O 0.73580(16) 0.28491(16) 0.43822(8) 0.0252(7) Uani 1 1 d .
O52 O 0.70175(17) 0.40402(18) 0.44024(9) 0.0313(7) Uani 1 1 d .
O61 O 0.88296(16) 0.23347(17) 0.52531(8) 0.0263(7) Uani 1 1 d .
O62 O 0.96292(16) 0.31725(18) 0.59806(9) 0.0294(7) Uani 1 1 d .
N41 N 1.0121(2) 0.2088(2) 0.44770(11) 0.0261(8) Uani 1 1 d .
N42 N 1.13110(19) 0.2727(2) 0.42073(10) 0.0240(8) Uani 1 1 d .
N51 N 0.77198(19) 0.2898(2) 0.36514(10) 0.0246(8) Uani 1 1 d .
N52 N 0.7289(2) 0.3938(2) 0.36262(10) 0.0261(8) Uani 1 1 d .
N61 N 0.77204(19) 0.2633(2) 0.54809(10) 0.0234(8) Uani 1 1 d .
N62 N 0.8399(2) 0.3309(2) 0.62114(10) 0.0250(8) Uani 1 1 d .
C41 C 0.9551(2) 0.1930(2) 0.46541(13) 0.0252(10) Uani 1 1 d .
C42 C 0.9410(3) 0.1385(3) 0.49030(14) 0.0317(11) Uani 1 1 d .
H42A H 0.9509 0.0970 0.4762 0.048 Uiso 1 1 calc R
H42B H 0.8904 0.1208 0.4944 0.048 Uiso 1 1 calc R
H42C H 0.9728 0.1627 0.5163 0.048 Uiso 1 1 calc R
C43 C 1.0656(3) 0.1781(3) 0.45140(14) 0.0307(11) Uani 1 1 d .
H43A H 1.0546 0.1349 0.4283 0.037 Uiso 1 1 calc R
H43B H 1.0640 0.1622 0.4762 0.037 Uiso 1 1 calc R
C44 C 1.1407(3) 0.2368(3) 0.45251(14) 0.0291(10) Uani 1 1 d .
C45 C 1.1945(3) 0.2021(3) 0.44525(17) 0.0418(13) Uani 1 1 d .
H45A H 1.1776 0.1644 0.4195 0.063 Uiso 1 1 calc R
H45B H 1.1984 0.1797 0.4668 0.063 Uiso 1 1 calc R
H45C H 1.2420 0.2399 0.4448 0.063 Uiso 1 1 calc R
C46 C 1.1650(3) 0.2963(3) 0.49266(14) 0.0373(12) Uani 1 1 d .
H46A H 1.1295 0.3176 0.4966 0.056 Uiso 1 1 calc R
H46B H 1.2123 0.3348 0.4926 0.056 Uiso 1 1 calc R
H46C H 1.1687 0.2745 0.5145 0.056 Uiso 1 1 calc R
C47 C 1.1839(2) 0.3006(2) 0.40202(13) 0.0261(10) Uani 1 1 d .
H47A H 1.2274 0.2957 0.4086 0.031 Uiso 1 1 calc R
C51 C 0.8062(2) 0.2510(2) 0.37192(13) 0.0243(10) Uani 1 1 d .
C52 C 0.8189(3) 0.2003(3) 0.33653(13) 0.0323(11) Uani 1 1 d .
H52A H 0.7740 0.1726 0.3172 0.049 Uiso 1 1 calc R
H52B H 0.8340 0.1662 0.3460 0.049 Uiso 1 1 calc R
H52C H 0.8569 0.2296 0.3236 0.049 Uiso 1 1 calc R
C53 C 0.7466(3) 0.2899(3) 0.32460(13) 0.0324(11) Uani 1 1 d .
H53A H 0.6951 0.2550 0.3160 0.039 Uiso 1 1 calc R
H53B H 0.7752 0.2743 0.3054 0.039 Uiso 1 1 calc R
C54 C 0.7547(3) 0.3668(3) 0.32493(13) 0.0299(11) Uani 1 1 d .
C55 C 0.7087(3) 0.3618(3) 0.28692(14) 0.0421(13) Uani 1 1 d .
H55A H 0.7134 0.4109 0.2867 0.063 Uiso 1 1 calc R
H55B H 0.6578 0.3303 0.2865 0.063 Uiso 1 1 calc R
H55C H 0.7255 0.3409 0.2633 0.063 Uiso 1 1 calc R
C56 C 0.8338(3) 0.4178(3) 0.32803(15) 0.0377(12) Uani 1 1 d .
H56A H 0.8615 0.4197 0.3525 0.057 Uiso 1 1 calc R
H56B H 0.8378 0.4671 0.3288 0.057 Uiso 1 1 calc R
H56C H 0.8530 0.3995 0.3047 0.057 Uiso 1 1 calc R
C57 C 0.7010(2) 0.4405(3) 0.36479(14) 0.0288(10) Uani 1 1 d .
H57A H 0.6947 0.4544 0.3411 0.035 Uiso 1 1 calc R
C61 C 0.7487(2) 0.2466(2) 0.50971(12) 0.0230(9) Uani 1 1 d .
C62 C 0.6689(2) 0.2180(3) 0.49482(14) 0.0336(11) Uani 1 1 d .
H62A H 0.6424 0.1760 0.5049 0.050 Uiso 1 1 calc R
H62B H 0.6601 0.2027 0.4655 0.050 Uiso 1 1 calc R
H62C H 0.6524 0.2568 0.5044 0.050 Uiso 1 1 calc R
C63 C 0.7247(2) 0.2565(2) 0.57896(12) 0.0245(10) Uani 1 1 d .
H63A H 0.7156 0.2108 0.5868 0.029 Uiso 1 1 calc R
H63B H 0.6776 0.2550 0.5685 0.029 Uiso 1 1 calc R
C64 C 0.7635(2) 0.3234(2) 0.61507(13) 0.0261(10) Uani 1 1 d .
C65 C 0.7250(3) 0.3115(3) 0.65111(13) 0.0332(11) Uani 1 1 d .
H65A H 0.7247 0.2673 0.6572 0.050 Uiso 1 1 calc R
H65B H 0.6751 0.3057 0.6448 0.050 Uiso 1 1 calc R
H65C H 0.7505 0.3540 0.6743 0.050 Uiso 1 1 calc R
C66 C 0.7646(3) 0.3925(3) 0.60487(14) 0.0331(11) Uani 1 1 d .
H66A H 0.7892 0.3992 0.5817 0.050 Uiso 1 1 calc R
H66B H 0.7904 0.4353 0.6279 0.050 Uiso 1 1 calc R
H66C H 0.7148 0.3870 0.5985 0.050 Uiso 1 1 calc R
C67 C 0.8787(2) 0.3539(2) 0.65649(13) 0.0272(10) Uani 1 1 d .
H67A H 0.8557 0.3656 0.6785 0.033 Uiso 1 1 calc R
C71 C 0.8875(2) 0.2351(2) 0.42168(12) 0.0229(9) Uani 1 1 d .
C72 C 0.8266(2) 0.2491(2) 0.41235(12) 0.0234(10) Uani 1 1 d .
C73 C 0.7851(2) 0.2607(2) 0.44311(12) 0.0226(9) Uani 1 1 d .
C74 C 0.7993(2) 0.2479(2) 0.48081(12) 0.0229(9) Uani 1 1 d .
C75 C 0.8598(2) 0.2332(2) 0.48913(12) 0.0229(9) Uani 1 1 d .
C76 C 0.9016(2) 0.2207(2) 0.45848(12) 0.0236(9) Uani 1 1 d .
C84 C 1.0291(2) 0.4161(2) 0.47183(13) 0.0237(10) Uani 1 1 d .
N84 N 1.0422(2) 0.3689(2) 0.45567(11) 0.0295(9) Uani 1 1 d .
C85 C 0.9067(3) 0.4533(2) 0.45720(13) 0.0268(10) Uani 1 1 d .
N85 N 0.8532(2) 0.4252(2) 0.43524(11) 0.0311(9) Uani 1 1 d .
C86 C 0.9434(2) 0.4346(2) 0.53433(13) 0.0252(10) Uani 1 1 d .
N86 N 0.9117(2) 0.3941(2) 0.55131(12) 0.0305(9) Uani 1 1 d .
C401 C 1.1219(2) 0.3495(2) 0.35915(13) 0.0255(10) Uani 1 1 d .
C402 C 1.1827(2) 0.3385(2) 0.37228(13) 0.0271(10) Uani 1 1 d .
C403 C 1.2479(3) 0.3677(3) 0.35706(13) 0.0292(10) Uani 1 1 d .
H40B H 1.2882 0.3592 0.3658 0.035 Uiso 1 1 calc R
C404 C 1.2544(2) 0.4077(2) 0.33013(13) 0.0263(10) Uani 1 1 d .
C405 C 1.1938(2) 0.4182(2) 0.31771(13) 0.0268(10) Uani 1 1 d .
H40A H 1.1978 0.4452 0.2985 0.032 Uiso 1 1 calc R
C406 C 1.1277(2) 0.3919(2) 0.33135(13) 0.0272(10) Uani 1 1 d .
C410 C 1.0632(2) 0.4065(3) 0.31786(14) 0.0302(11) Uani 1 1 d .
C411 C 1.0427(3) 0.4499(3) 0.35462(15) 0.0343(11) Uani 1 1 d .
H41A H 1.0312 0.4217 0.3744 0.051 Uiso 1 1 calc R
H41B H 1.0004 0.4578 0.3459 0.051 Uiso 1 1 calc R
H41C H 1.0835 0.4973 0.3667 0.051 Uiso 1 1 calc R
C412 C 1.0807(3) 0.4534(3) 0.28801(17) 0.0455(14) Uani 1 1 d .
H41D H 1.0940 0.4279 0.2644 0.068 Uiso 1 1 calc R
H41E H 1.1212 0.5008 0.3008 0.068 Uiso 1 1 calc R
H41F H 1.0382 0.4614 0.2799 0.068 Uiso 1 1 calc R
C413 C 0.9973(3) 0.3353(3) 0.29754(16) 0.0425(13) Uani 1 1 d .
H41G H 1.0097 0.3076 0.2744 0.064 Uiso 1 1 calc R
H41H H 0.9574 0.3467 0.2886 0.064 Uiso 1 1 calc R
H41I H 0.9824 0.3059 0.3166 0.064 Uiso 1 1 calc R
C420 C 1.3255(3) 0.4405(3) 0.31347(14) 0.0317(11) Uani 1 1 d .
C421 C 1.3124(3) 0.4033(3) 0.26812(15) 0.0432(13) Uani 1 1 d .
H42J H 1.3573 0.4236 0.2573 0.065 Uiso 1 1 calc R
H42K H 1.2745 0.4122 0.2546 0.065 Uiso 1 1 calc R
H42L H 1.2972 0.3503 0.2636 0.065 Uiso 1 1 calc R
C422 C 1.3499(3) 0.5228(3) 0.32090(19) 0.0502(15) Uani 1 1 d .
H42D H 1.3950 0.5431 0.3103 0.075 Uiso 1 1 calc R
H42E H 1.3581 0.5460 0.3497 0.075 Uiso 1 1 calc R
H42F H 1.3124 0.5324 0.3075 0.075 Uiso 1 1 calc R
C423 C 1.3863(3) 0.4269(3) 0.33269(16) 0.0447(14) Uani 1 1 d .
H42G H 1.4301 0.4484 0.3213 0.067 Uiso 1 1 calc R
H42H H 1.3720 0.3740 0.3275 0.067 Uiso 1 1 calc R
H42I H 1.3959 0.4496 0.3616 0.067 Uiso 1 1 calc R
N441 N 1.0126(3) 0.1562(3) 0.35448(15) 0.0573(14) Uani 1 1 d .
C441 C 1.0012(3) 0.1147(3) 0.32486(17) 0.0511(15) Uani 1 1 d .
C442 C 0.9860(5) 0.0600(5) 0.2868(2) 0.110(3) Uani 1 1 d .
H44A H 1.0287 0.0498 0.2826 0.165 Uiso 1 1 calc R
H44B H 0.9740 0.0784 0.2651 0.165 Uiso 1 1 calc R
H44C H 0.9451 0.0147 0.2871 0.165 Uiso 1 1 calc R
C501 C 0.6819(2) 0.4560(3) 0.43618(13) 0.0283(10) Uani 1 1 d .
C502 C 0.6781(2) 0.4741(3) 0.39968(14) 0.0280(10) Uani 1 1 d .
C503 C 0.6533(3) 0.5274(3) 0.39611(15) 0.0342(11) Uani 1 1 d .
H50B H 0.6501 0.5377 0.3710 0.041 Uiso 1 1 calc R
C504 C 0.6335(3) 0.5657(3) 0.42815(15) 0.0332(11) Uani 1 1 d .
C505 C 0.6391(3) 0.5477(3) 0.46461(15) 0.0350(12) Uani 1 1 d .
H50A H 0.6262 0.5736 0.4871 0.042 Uiso 1 1 calc R
C506 C 0.6622(3) 0.4950(3) 0.46984(14) 0.0305(11) Uani 1 1 d .
C510 C 0.6687(3) 0.4773(3) 0.51035(14) 0.0370(12) Uani 1 1 d .
C511 C 0.7480(3) 0.4945(3) 0.52538(16) 0.0489(14) Uani 1 1 d .
H51G H 0.7651 0.4647 0.5058 0.073 Uiso 1 1 calc R
H51H H 0.7513 0.4831 0.5511 0.073 Uiso 1 1 calc R
H51I H 0.7781 0.5466 0.5288 0.073 Uiso 1 1 calc R
C512 C 0.6192(3) 0.3975(3) 0.50664(16) 0.0509(15) Uani 1 1 d .
H51A H 0.6330 0.3652 0.4866 0.076 Uiso 1 1 calc R
H51B H 0.5689 0.3887 0.4984 0.076 Uiso 1 1 calc R
H51C H 0.6240 0.3872 0.5326 0.076 Uiso 1 1 calc R
C513 C 0.6444(4) 0.5255(3) 0.54248(16) 0.0515(15) Uani 1 1 d .
H51D H 0.6487 0.5139 0.5680 0.077 Uiso 1 1 calc R
H51E H 0.5939 0.5158 0.5339 0.077 Uiso 1 1 calc R
H51F H 0.6752 0.5774 0.5458 0.077 Uiso 1 1 calc R
C520 C 0.6071(3) 0.6248(3) 0.42528(17) 0.0418(13) Uani 1 1 d .
C521 C 0.5325(4) 0.6045(5) 0.4371(3) 0.097(3) Uani 1 1 d .
H52D H 0.5346 0.5998 0.4644 0.146 Uiso 1 1 calc R
H52E H 0.4986 0.5578 0.4186 0.146 Uiso 1 1 calc R
H52F H 0.5160 0.6429 0.4357 0.146 Uiso 1 1 calc R
C522 C 0.6001(5) 0.6318(5) 0.3817(2) 0.086(2) Uani 1 1 d .
H52G H 0.5831 0.6701 0.3810 0.128 Uiso 1 1 calc R
H52H H 0.5654 0.5850 0.3638 0.128 Uiso 1 1 calc R
H52I H 0.6474 0.6449 0.3729 0.128 Uiso 1 1 calc R
C523 C 0.6588(5) 0.6975(4) 0.4516(3) 0.112(4) Uani 1 1 d .
H52J H 0.6642 0.6945 0.4793 0.168 Uiso 1 1 calc R
H52K H 0.6404 0.7345 0.4504 0.168 Uiso 1 1 calc R
H52L H 0.7060 0.7112 0.4426 0.168 Uiso 1 1 calc R
N551 N 0.6129(2) 0.2562(3) 0.37458(14) 0.0440(11) Uani 1 1 d .
C551 C 0.5570(3) 0.2151(3) 0.35912(16) 0.0369(12) Uani 1 1 d .
C552 C 0.4849(3) 0.1628(3) 0.33872(19) 0.0540(16) Uani 1 1 d .
H55D H 0.4602 0.1884 0.3275 0.081 Uiso 1 1 calc R
H55E H 0.4572 0.1398 0.3578 0.081 Uiso 1 1 calc R
H55F H 0.4886 0.1250 0.3171 0.081 Uiso 1 1 calc R
C601 C 0.9921(2) 0.3455(2) 0.63648(13) 0.0258(10) Uani 1 1 d .
C602 C 0.9514(3) 0.3636(2) 0.66600(13) 0.0277(10) Uani 1 1 d .
C603 C 0.9841(3) 0.3919(3) 0.70656(13) 0.0303(11) Uani 1 1 d .
H60A H 0.9571 0.4043 0.7262 0.036 Uiso 1 1 calc R
C604 C 1.0535(3) 0.4023(3) 0.71868(13) 0.0288(10) Uani 1 1 d .
C605 C 1.0920(3) 0.3838(3) 0.68877(14) 0.0300(11) Uani 1 1 d .
H60B H 1.1402 0.3909 0.6969 0.036 Uiso 1 1 calc R
C606 C 1.0640(2) 0.3559(3) 0.64820(13) 0.0282(10) Uani 1 1 d .
C610 C 1.1096(3) 0.3393(3) 0.61642(14) 0.0369(12) Uani 1 1 d .
C611 C 1.1181(3) 0.3896(3) 0.58840(15) 0.0454(14) Uani 1 1 d .
H61A H 1.1470 0.3793 0.5681 0.068 Uiso 1 1 calc R
H61B H 1.1424 0.4410 0.6041 0.068 Uiso 1 1 calc R
H61C H 1.0702 0.3802 0.5752 0.068 Uiso 1 1 calc R
C612 C 1.0729(3) 0.2585(3) 0.59199(16) 0.0460(14) Uani 1 1 d .
H61D H 1.0678 0.2271 0.6100 0.069 Uiso 1 1 calc R
H61E H 1.1025 0.2486 0.5720 0.069 Uiso 1 1 calc R
H61F H 1.0249 0.2482 0.5784 0.069 Uiso 1 1 calc R
C613 C 1.1845(3) 0.3534(4) 0.63564(18) 0.0557(16) Uani 1 1 d .
H61G H 1.1801 0.3219 0.6535 0.084 Uiso 1 1 calc R
H61H H 1.2097 0.4050 0.6511 0.084 Uiso 1 1 calc R
H61I H 1.2120 0.3424 0.6147 0.084 Uiso 1 1 calc R
C620 C 1.0895(3) 0.4317(3) 0.76297(13) 0.0347(12) Uani 1 1 d .
C621 C 1.1648(4) 0.4921(5) 0.76834(19) 0.086(3) Uani 1 1 d .
H62D H 1.1865 0.5099 0.7967 0.129 Uiso 1 1 calc R
H62E H 1.1616 0.5326 0.7593 0.129 Uiso 1 1 calc R
H62F H 1.1949 0.4729 0.7525 0.129 Uiso 1 1 calc R
C622 C 1.0466(4) 0.4651(4) 0.78941(18) 0.070(2) Uani 1 1 d .
H62G H 1.0709 0.4832 0.8173 0.105 Uiso 1 1 calc R
H62H H 0.9977 0.4276 0.7874 0.105 Uiso 1 1 calc R
H62I H 1.0438 0.5058 0.7805 0.105 Uiso 1 1 calc R
C623 C 1.0914(5) 0.3690(4) 0.7773(2) 0.092(3) Uani 1 1 d .
H62J H 1.1142 0.3870 0.8054 0.137 Uiso 1 1 calc R
H62K H 1.1194 0.3470 0.7611 0.137 Uiso 1 1 calc R
H62L H 1.0419 0.3320 0.7746 0.137 Uiso 1 1 calc R
B1 B 0.3810(3) -0.0427(3) 0.37983(16) 0.0311(12) Uani 1 1 d .
C801 C 0.2940(3) -0.0908(3) 0.38004(15) 0.0331(11) Uani 1 1 d .
C802 C 0.2679(3) -0.0826(3) 0.41683(17) 0.0439(13) Uani 1 1 d .
H80D H 0.3009 -0.0508 0.4404 0.053 Uiso 1 1 calc R
C803 C 0.1964(3) -0.1191(3) 0.41968(19) 0.0516(16) Uani 1 1 d .
H80C H 0.1815 -0.1125 0.4452 0.062 Uiso 1 1 calc R
C804 C 0.1461(3) -0.1649(3) 0.3867(2) 0.0563(17) Uani 1 1 d .
H80G H 0.0963 -0.1881 0.3887 0.068 Uiso 1 1 calc R
C805 C 0.1703(3) -0.1763(3) 0.35002(19) 0.0502(15) Uani 1 1 d .
H80E H 0.1370 -0.2088 0.3266 0.060 Uiso 1 1 calc R
C806 C 0.2428(3) -0.1403(3) 0.34766(16) 0.0396(12) Uani 1 1 d .
H80B H 0.2581 -0.1502 0.3225 0.047 Uiso 1 1 calc R
C807 C 0.4015(3) 0.0434(3) 0.40479(14) 0.0299(11) Uani 1 1 d .
C808 C 0.3515(3) 0.0742(3) 0.40178(16) 0.0391(12) Uani 1 1 d .
H80A H 0.3051 0.0440 0.3862 0.047 Uiso 1 1 calc R
C809 C 0.3671(3) 0.1466(3) 0.42057(19) 0.0474(14) Uani 1 1 d .
H80F H 0.3315 0.1650 0.4176 0.057 Uiso 1 1 calc R
C810 C 0.4333(3) 0.1920(3) 0.44343(17) 0.0471(14) Uani 1 1 d .
H81E H 0.4436 0.2414 0.4570 0.057 Uiso 1 1 calc R
C811 C 0.4848(3) 0.1645(3) 0.44625(16) 0.0439(13) Uani 1 1 d .
H81D H 0.5314 0.1954 0.4614 0.053 Uiso 1 1 calc R
C812 C 0.4689(3) 0.0915(3) 0.42698(15) 0.0387(12) Uani 1 1 d .
H81C H 0.5055 0.0740 0.4291 0.046 Uiso 1 1 calc R
C813 C 0.4013(3) -0.0382(3) 0.33487(14) 0.0341(11) Uani 1 1 d .
C814 C 0.3563(3) -0.0312(3) 0.30608(15) 0.0417(13) Uani 1 1 d .
H81A H 0.3102 -0.0336 0.3116 0.050 Uiso 1 1 calc R
C815 C 0.3761(4) -0.0207(3) 0.26929(17) 0.0520(15) Uani 1 1 d .
H81H H 0.3437 -0.0160 0.2505 0.062 Uiso 1 1 calc R
C816 C 0.4420(4) -0.0173(4) 0.26017(18) 0.0561(16) Uani 1 1 d .
H81G H 0.4554 -0.0104 0.2352 0.067 Uiso 1 1 calc R
C817 C 0.4877(3) -0.0238(4) 0.28769(19) 0.0562(16) Uani 1 1 d .
H81F H 0.5335 -0.0214 0.2818 0.067 Uiso 1 1 calc R
C818 C 0.4677(3) -0.0341(3) 0.32449(16) 0.0424(13) Uani 1 1 d .
H81B H 0.5008 -0.0384 0.3431 0.051 Uiso 1 1 calc R
C819 C 0.4234(3) -0.0824(3) 0.40120(14) 0.0326(11) Uani 1 1 d .
C820 C 0.4356(3) -0.1416(3) 0.37972(15) 0.0370(12) Uani 1 1 d .
H82A H 0.4217 -0.1571 0.3515 0.044 Uiso 1 1 calc R
C821 C 0.4664(3) -0.1789(3) 0.39689(17) 0.0451(13) Uani 1 1 d .
H82D H 0.4740 -0.2184 0.3806 0.054 Uiso 1 1 calc R
C822 C 0.4866(3) -0.1586(3) 0.43827(18) 0.0493(15) Uani 1 1 d .
H82E H 0.5079 -0.1839 0.4506 0.059 Uiso 1 1 calc R
C823 C 0.4747(3) -0.1008(3) 0.46084(16) 0.0461(14) Uani 1 1 d .
H82C H 0.4881 -0.0862 0.4891 0.055 Uiso 1 1 calc R
C824 C 0.4437(3) -0.0639(3) 0.44300(15) 0.0403(13) Uani 1 1 d .
H82B H 0.4357 -0.0247 0.4595 0.048 Uiso 1 1 calc R
B2 B 1.3742(3) 0.7639(3) 0.85068(15) 0.0295(12) Uani 1 1 d .
C825 C 1.3830(2) 0.6875(3) 0.84728(15) 0.0319(11) Uani 1 1 d .
C826 C 1.3442(3) 0.6208(3) 0.81805(15) 0.0363(12) Uani 1 1 d .
H82F H 1.3078 0.6180 0.7986 0.044 Uiso 1 1 calc R
C827 C 1.3567(3) 0.5590(3) 0.81627(17) 0.0442(14) Uani 1 1 d .
H82G H 1.3282 0.5148 0.7962 0.053 Uiso 1 1 calc R
C828 C 1.4102(3) 0.5605(3) 0.84338(19) 0.0491(15) Uani 1 1 d .
H82I H 1.4192 0.5181 0.8420 0.059 Uiso 1 1 calc R
C829 C 1.4500(3) 0.6254(3) 0.87256(19) 0.0501(15) Uani 1 1 d .
H82H H 1.4868 0.6278 0.8916 0.060 Uiso 1 1 calc R
C830 C 1.4368(3) 0.6871(3) 0.87435(17) 0.0425(13) Uani 1 1 d .
H83D H 1.4653 0.7309 0.8947 0.051 Uiso 1 1 calc R
C831 C 1.3596(2) 0.7963(3) 0.89603(14) 0.0295(11) Uani 1 1 d .
C832 C 1.3406(3) 0.7551(3) 0.92385(16) 0.0428(13) Uani 1 1 d .
H83B H 1.3376 0.7065 0.9171 0.051 Uiso 1 1 calc R
C833 C 1.3259(4) 0.7840(4) 0.96133(17) 0.0550(16) Uani 1 1 d .
H83H H 1.3131 0.7546 0.9794 0.066 Uiso 1 1 calc R
C834 C 1.3296(3) 0.8537(3) 0.97230(16) 0.0486(15) Uani 1 1 d .
H83F H 1.3206 0.8731 0.9980 0.058 Uiso 1 1 calc R
C835 C 1.3466(3) 0.8952(3) 0.94539(16) 0.0418(13) Uani 1 1 d .
H83G H 1.3486 0.9435 0.9523 0.050 Uiso 1 1 calc R
C836 C 1.3608(2) 0.8664(3) 0.90819(14) 0.0315(11) Uani 1 1 d .
H83A H 1.3718 0.8959 0.8901 0.038 Uiso 1 1 calc R
C837 C 1.3055(3) 0.7571(3) 0.82034(14) 0.0305(11) Uani 1 1 d .
C838 C 1.2353(3) 0.7029(3) 0.81648(14) 0.0384(12) Uani 1 1 d .
H83C H 1.2282 0.6664 0.8302 0.046 Uiso 1 1 calc R
C839 C 1.1755(3) 0.7003(3) 0.79339(16) 0.0480(15) Uani 1 1 d .
H83E H 1.1291 0.6619 0.7912 0.058 Uiso 1 1 calc R
C840 C 1.1837(3) 0.7534(4) 0.77378(16) 0.0518(16) Uani 1 1 d .
H84E H 1.1432 0.7527 0.7584 0.062 Uiso 1 1 calc R
C841 C 1.2514(3) 0.8071(3) 0.77689(15) 0.0477(15) Uani 1 1 d .
H84G H 1.2576 0.8436 0.7632 0.057 Uiso 1 1 calc R
C842 C 1.3112(3) 0.8098(3) 0.79941(14) 0.0369(12) Uani 1 1 d .
H84C H 1.3573 0.8480 0.8008 0.044 Uiso 1 1 calc R
C843 C 1.4502(3) 0.8209(3) 0.84049(14) 0.0307(11) Uani 1 1 d .
C844 C 1.5003(3) 0.8862(3) 0.86665(15) 0.0354(12) Uani 1 1 d .
H84A H 1.4918 0.8992 0.8934 0.043 Uiso 1 1 calc R
C845 C 1.5621(3) 0.9335(3) 0.85576(17) 0.0436(13) Uani 1 1 d .
H84F H 1.5942 0.9779 0.8746 0.052 Uiso 1 1 calc R
C846 C 1.5764(3) 0.9149(3) 0.81703(18) 0.0464(14) Uani 1 1 d .
H84D H 1.6182 0.9466 0.8090 0.056 Uiso 1 1 calc R
C847 C 1.5293(3) 0.8503(3) 0.79057(17) 0.0447(14) Uani 1 1 d .
H84H H 1.5390 0.8367 0.7642 0.054 Uiso 1 1 calc R
C848 C 1.4676(3) 0.8047(3) 0.80202(15) 0.0399(12) Uani 1 1 d .
H84B H 1.4357 0.7605 0.7829 0.048 Uiso 1 1 calc R
B3 B 0.4560(4) 0.2558(3) 0.8279(2) 0.0461(17) Uani 1 1 d .
C849 C 0.4318(3) 0.1741(3) 0.83458(18) 0.0510(15) Uani 1 1 d .
C850 C 0.4734(4) 0.1343(4) 0.8273(2) 0.076(2) Uani 1 1 d .
H85D H 0.5149 0.1528 0.8150 0.091 Uiso 1 1 calc R
C851 C 0.4578(5) 0.0696(4) 0.8368(3) 0.096(3) Uani 1 1 d .
H85I H 0.4885 0.0449 0.8314 0.116 Uiso 1 1 calc R
C852 C 0.3978(5) 0.0399(4) 0.8543(3) 0.095(3) Uani 1 1 d .
H85H H 0.3852 -0.0063 0.8596 0.114 Uiso 1 1 calc R
C853 C 0.3573(5) 0.0784(4) 0.8636(3) 0.084(3) Uani 1 1 d .
H85G H 0.3182 0.0612 0.8777 0.101 Uiso 1 1 calc R
C854 C 0.3725(4) 0.1426(3) 0.8528(2) 0.0615(18) Uani 1 1 d .
H85A H 0.3409 0.1665 0.8580 0.074 Uiso 1 1 calc R
C855 C 0.3842(3) 0.2733(3) 0.81983(17) 0.0464(14) Uani 1 1 d .
C856 C 0.3238(4) 0.2225(4) 0.79044(19) 0.0584(17) Uani 1 1 d .
H85B H 0.3235 0.1762 0.7777 0.070 Uiso 1 1 calc R
C857 C 0.2654(4) 0.2364(4) 0.7793(2) 0.0677(19) Uani 1 1 d .
H85E H 0.2265 0.2004 0.7593 0.081 Uiso 1 1 calc R
C858 C 0.2639(4) 0.3015(5) 0.7969(3) 0.074(2) Uani 1 1 d .
H85C H 0.2238 0.3113 0.7893 0.089 Uiso 1 1 calc R
C859 C 0.3207(4) 0.3539(4) 0.8260(2) 0.0660(19) Uani 1 1 d .
H85F H 0.3197 0.3996 0.8387 0.079 Uiso 1 1 calc R
C860 C 0.3788(3) 0.3388(3) 0.8365(2) 0.0550(16) Uani 1 1 d .
H86D H 0.4174 0.3756 0.8564 0.066 Uiso 1 1 calc R
C861 C 0.4912(3) 0.2642(3) 0.78693(17) 0.0450(14) Uani 1 1 d .
C862 C 0.4720(4) 0.2051(4) 0.75213(19) 0.0609(17) Uani 1 1 d .
H86E H 0.4411 0.1571 0.7529 0.073 Uiso 1 1 calc R
C863 C 0.4977(4) 0.2156(4) 0.7163(2) 0.070(2) Uani 1 1 d .
H86G H 0.4838 0.1748 0.6933 0.084 Uiso 1 1 calc R
C864 C 0.5420(4) 0.2831(4) 0.7141(2) 0.069(2) Uani 1 1 d .
H86F H 0.5599 0.2896 0.6900 0.082 Uiso 1 1 calc R
C865 C 0.5611(3) 0.3428(4) 0.74740(19) 0.0569(16) Uani 1 1 d .
H86C H 0.5920 0.3905 0.7462 0.068 Uiso 1 1 calc R
C866 C 0.5347(3) 0.3320(3) 0.78248(17) 0.0445(14) Uani 1 1 d .
H86B H 0.5472 0.3738 0.8047 0.053 Uiso 1 1 calc R
C867 C 0.5127(3) 0.3108(3) 0.86890(18) 0.0456(14) Uani 1 1 d .
C868 C 0.5873(3) 0.3363(4) 0.87193(19) 0.0538(16) Uani 1 1 d .
H86I H 0.6067 0.3237 0.8485 0.065 Uiso 1 1 calc R
C869 C 0.6344(4) 0.3784(4) 0.9066(2) 0.0652(19) Uani 1 1 d .
H86H H 0.6850 0.3953 0.9065 0.078 Uiso 1 1 calc R
C870 C 0.6087(4) 0.3966(4) 0.9420(2) 0.0655(18) Uani 1 1 d .
H87C H 0.6410 0.4261 0.9662 0.079 Uiso 1 1 calc R
C871 C 0.5358(4) 0.3707(4) 0.9408(2) 0.0671(19) Uani 1 1 d .
H87B H 0.5168 0.3812 0.9647 0.081 Uiso 1 1 calc R
C872 C 0.4886(3) 0.3294(3) 0.90516(19) 0.0569(17) Uani 1 1 d .
H87A H 0.4381 0.3129 0.9053 0.068 Uiso 1 1 calc R
N901 N 0.8311(4) 0.3177(4) 0.74678(18) 0.080(2) Uani 1 1 d D
C901 C 0.8449(6) 0.2040(5) 0.7608(3) 0.110(3) Uani 1 1 d D
H90A H 0.8624 0.2144 0.7893 0.166 Uiso 1 1 calc R
H90B H 0.8794 0.1926 0.7449 0.166 Uiso 1 1 calc R
H90C H 0.7976 0.1620 0.7532 0.166 Uiso 1 1 calc R
C902 C 0.8379(4) 0.2682(5) 0.7532(2) 0.078(2) Uani 1 1 d D
N903 N 0.8335(6) -0.0548(6) 0.3137(3) 0.174(5) Uani 1 1 d D
C903 C 0.8544(5) 0.0335(5) 0.3834(2) 0.098(3) Uani 1 1 d D
H90D H 0.8082 0.0231 0.3934 0.147 Uiso 1 1 calc R
H90E H 0.8750 0.0842 0.3817 0.147 Uiso 1 1 calc R
H90F H 0.8879 0.0269 0.4018 0.147 Uiso 1 1 calc R
C904 C 0.8427(6) -0.0152(6) 0.3449(3) 0.120(4) Uani 1 1 d D
N905 N 1.3319(5) 0.4460(5) 0.7098(2) 0.118(3) Uani 1 1 d D
C905 C 1.4107(4) 0.3927(5) 0.7403(3) 0.090(2) Uani 1 1 d D
H90G H 1.4259 0.3641 0.7189 0.135 Uiso 1 1 calc R
H90H H 1.3833 0.3610 0.7562 0.135 Uiso 1 1 calc R
H90I H 1.4535 0.4333 0.7576 0.135 Uiso 1 1 calc R
C906 C 1.3658(4) 0.4215(5) 0.7230(2) 0.079(2) Uani 1 1 d D
N907 N 0.7266(5) 0.2218(5) 0.8307(3) 0.121(3) Uani 1 1 d D
C907 C 0.6535(4) 0.2201(4) 0.7662(2) 0.082(2) Uani 1 1 d D
H90J H 0.6858 0.2560 0.7539 0.122 Uiso 1 1 calc R
H90K H 0.6130 0.2327 0.7729 0.122 Uiso 1 1 calc R
H90L H 0.6349 0.1711 0.7474 0.122 Uiso 1 1 calc R
C908 C 0.6933(4) 0.2209(4) 0.8026(3) 0.079(2) Uani 1 1 d D
N909 N 0.5938(4) -0.4181(4) -0.0085(2) 0.0814(19) Uani 1 1 d D
C909 C 0.5966(5) -0.4718(5) 0.0504(2) 0.105(3) Uani 1 1 d D
H90M H 0.5529 -0.4776 0.0623 0.158 Uiso 1 1 calc R
H90N H 0.6394 -0.4389 0.0705 0.158 Uiso 1 1 calc R
H90O H 0.5983 -0.5198 0.0409 0.158 Uiso 1 1 calc R
C910 C 0.5958(4) -0.4411(4) 0.0171(2) 0.0647(19) Uani 1 1 d D
N911 N 0.7855(6) 0.3894(5) -0.0003(3) 0.129(3) Uani 1 1 d D
C911 C 0.7331(5) 0.2801(5) -0.0636(3) 0.097(3) Uani 1 1 d D
H91A H 0.7659 0.2891 -0.0832 0.146 Uiso 1 1 calc R
H91B H 0.6852 0.2740 -0.0750 0.146 Uiso 1 1 calc R
H91C H 0.7290 0.2354 -0.0564 0.146 Uiso 1 1 calc R
C912 C 0.7614(5) 0.3416(5) -0.0280(3) 0.088(3) Uani 1 1 d D
N913 N 1.5062(5) 0.6925(4) 0.7000(2) 0.110(3) Uani 1 1 d D
C913 C 1.4802(4) 0.6207(4) 0.7526(2) 0.0680(19) Uani 1 1 d D
H91D H 1.4749 0.6515 0.7772 0.102 Uiso 1 1 calc R
H91E H 1.5203 0.6074 0.7581 0.102 Uiso 1 1 calc R
H91F H 1.4353 0.5761 0.7426 0.102 Uiso 1 1 calc R
C914 C 1.4948(4) 0.6604(4) 0.7228(2) 0.0643(18) Uani 1 1 d D
N915 N 0.6380(3) 0.6894(3) 0.5868(2) 0.0679(16) Uani 1 1 d D
C915 C 0.5059(3) 0.6388(4) 0.5984(2) 0.0656(18) Uani 1 1 d D
H91G H 0.5049 0.6464 0.6272 0.098 Uiso 1 1 calc R
H91H H 0.4815 0.5863 0.5847 0.098 Uiso 1 1 calc R
H91I H 0.4811 0.6649 0.5878 0.098 Uiso 1 1 calc R
C916 C 0.5797(3) 0.6664(3) 0.59169(18) 0.0451(14) Uani 1 1 d D
N917 N 0.5724(3) -0.4627(3) -0.19239(19) 0.0688(16) Uani 1 1 d D
C917 C 0.5885(4) -0.4816(4) -0.12227(18) 0.0647(18) Uani 1 1 d D
H91J H 0.5704 -0.4515 -0.1036 0.097 Uiso 1 1 calc R
H91K H 0.6399 -0.4671 -0.1130 0.097 Uiso 1 1 calc R
H91L H 0.5612 -0.5334 -0.1236 0.097 Uiso 1 1 calc R
C918 C 0.5797(3) -0.4711(3) -0.1616(2) 0.0529(16) Uani 1 1 d D
N919 N 0.0160(6) -0.0087(7) 0.3772(4) 0.204(6) Uani 1 1 d D
C919 C 0.1459(6) 0.0039(5) 0.3844(3) 0.115(3) Uani 1 1 d D
H91M H 0.1766 0.0493 0.3783 0.173 Uiso 1 1 calc R
H91N H 0.1491 -0.0379 0.3657 0.173 Uiso 1 1 calc R
H91O H 0.1623 0.0060 0.4118 0.173 Uiso 1 1 calc R
C920 C 0.0743(6) -0.0040(6) 0.3806(4) 0.124(4) Uani 1 1 d D
N921 N 0.9608(6) 0.1275(6) 0.7260(3) 0.146(4) Uani 1 1 d D
C921 C 1.0736(7) 0.1823(7) 0.6934(4) 0.175(6) Uani 1 1 d D
H92A H 1.1161 0.2095 0.7144 0.262 Uiso 1 1 calc R
H92B H 1.0676 0.2155 0.6787 0.262 Uiso 1 1 calc R
H92C H 1.0801 0.1423 0.6749 0.262 Uiso 1 1 calc R
C922 C 1.0098(6) 0.1523(5) 0.7114(3) 0.105(3) Uani 1 1 d D
N923 N 0.2572(9) -0.0330(9) 0.5382(5) 0.287(11) Uani 1 1 d D
C923 C 0.3121(7) 0.0819(6) 0.5095(3) 0.146(5) Uani 1 1 d D
H92D H 0.3452 0.0733 0.4916 0.219 Uiso 1 1 calc R
H92E H 0.3388 0.1266 0.5313 0.219 Uiso 1 1 calc R
H92F H 0.2735 0.0877 0.4944 0.219 Uiso 1 1 calc R
C924 C 0.2802(8) 0.0192(8) 0.5261(4) 0.188(7) Uani 1 1 d D
N925 N 0.6849(7) 0.0089(8) 0.3321(4) 0.207(6) Uani 1 1 d D
C925 C 0.6464(6) 0.0677(9) 0.3967(4) 0.230(10) Uani 1 1 d D
H92G H 0.6203 0.0289 0.4091 0.345 Uiso 1 1 calc R
H92H H 0.6150 0.0909 0.3902 0.345 Uiso 1 1 calc R
H92I H 0.6897 0.1045 0.4154 0.345 Uiso 1 1 calc R
C926 C 0.6676(6) 0.0363(8) 0.3603(4) 0.151(5) Uani 1 1 d D
N927 N 0.1163(10) 0.0480(10) 0.4881(6) 0.132(8) Uani 0.50 1 d PD
C927 C 0.0755(16) 0.0753(12) 0.5539(7) 0.181(14) Uani 0.50 1 d PD
H92J H 0.0349 0.0298 0.5540 0.272 Uiso 0.50 1 calc PR
H92K H 0.0588 0.1145 0.5560 0.272 Uiso 0.50 1 calc PR
H92L H 0.1134 0.0891 0.5767 0.272 Uiso 0.50 1 calc PR
C928 C 0.1034(11) 0.0647(10) 0.5183(6) 0.087(6) Uani 0.50 1 d PD
N929 N 1.2151(4) 0.4065(4) -0.1043(2) 0.086(2) Uani 1 1 d D
C929 C 1.2530(5) 0.5439(4) -0.0976(3) 0.088(2) Uani 1 1 d D
H92M H 1.2996 0.5638 -0.1069 0.132 Uiso 1 1 calc R
H92N H 1.2577 0.5700 -0.0695 0.132 Uiso 1 1 calc R
H92O H 1.2163 0.5504 -0.1139 0.132 Uiso 1 1 calc R
C930 C 1.2315(4) 0.4667(4) -0.1014(2) 0.0625(18) Uani 1 1 d D
N931 N 0.5453(4) -0.2323(4) -0.0079(3) 0.103(3) Uani 1 1 d D
C931 C 0.4881(6) -0.1882(7) 0.0523(3) 0.135(4) Uani 1 1 d D
H93C H 0.4669 -0.1561 0.0456 0.203 Uiso 1 1 calc R
H93D H 0.5250 -0.1613 0.0763 0.203 Uiso 1 1 calc R
H93E H 0.4502 -0.2311 0.0573 0.203 Uiso 1 1 calc R
C932 C 0.5219(5) -0.2126(5) 0.0186(3) 0.094(3) Uani 1 1 d D
N935 N 0.3253(10) 0.1855(11) 0.6753(5) 0.133(7) Uani 0.50 1 d PD
C935 C 0.2428(15) 0.1688(16) 0.6147(11) 0.24(2) Uani 0.50 1 d PD
H93A H 0.1994 0.1642 0.6268 0.354 Uiso 0.50 1 calc PR
H93B H 0.2313 0.1255 0.5921 0.354 Uiso 0.50 1 calc PR
H93I H 0.2593 0.2129 0.6051 0.354 Uiso 0.50 1 calc PR
C936 C 0.2987(19) 0.1745(15) 0.6439(8) 0.29(3) Uani 0.50 1 d PD
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'
Cr Cr 0.3209 0.6236 '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'
B B 0.0013 0.0007 '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
O12 Mn1 O11 92.41(13) . .
O12 Mn1 N11 165.74(15) . .
O11 Mn1 N11 89.19(13) . .
O12 Mn1 N12 90.91(14) . .
O11 Mn1 N12 159.19(14) . .
N11 Mn1 N12 82.74(14) . .
O12 Mn1 N81 96.38(15) . .
O11 Mn1 N81 96.02(14) . .
N11 Mn1 N81 97.55(15) . .
N12 Mn1 N81 104.02(15) . .
O12 Mn1 Cr1 94.50(10) . .
O11 Mn1 Cr1 81.02(9) . .
N11 Mn1 Cr1 99.75(11) . .
N12 Mn1 Cr1 119.19(11) . .
N81 Mn1 Cr1 15.21(10) . .
O12 Mn1 Mn2 142.83(10) . .
O11 Mn1 Mn2 69.44(9) . .
N11 Mn1 Mn2 50.35(11) . .
N12 Mn1 Mn2 117.73(11) . .
N81 Mn1 Mn2 55.87(10) . .
Cr1 Mn1 Mn2 51.890(8) . .
O12 Mn1 Mn3 87.10(10) . .
O11 Mn1 Mn3 30.68(9) . .
N11 Mn1 Mn3 101.25(10) . .
N12 Mn1 Mn3 170.13(11) . .
N81 Mn1 Mn3 66.65(11) . .
Cr1 Mn1 Mn3 51.442(8) . .
Mn2 Mn1 Mn3 60.502(10) . .
O32 Mn3 O31 95.32(13) . .
O32 Mn3 N31 172.77(14) . .
O31 Mn3 N31 88.92(13) . .
O32 Mn3 N32 92.11(14) . .
O31 Mn3 N32 166.25(14) . .
N31 Mn3 N32 82.59(15) . .
O32 Mn3 N83 93.27(14) . .
O31 Mn3 N83 91.50(13) . .
N31 Mn3 N83 92.47(15) . .
N32 Mn3 N83 99.62(14) . .
O32 Mn3 O33 88.32(13) . .
O31 Mn3 O33 81.81(12) . .
N31 Mn3 O33 86.48(14) . .
N32 Mn3 O33 86.87(13) . .
N83 Mn3 O33 173.24(13) . .
O32 Mn3 Cr1 90.74(10) . .
O31 Mn3 Cr1 79.51(9) . .
N31 Mn3 Cr1 95.80(11) . .
N32 Mn3 Cr1 112.00(10) . .
N83 Mn3 Cr1 12.53(10) . .
O33 Mn3 Cr1 161.12(8) . .
O32 Mn3 Mn1 138.10(10) . .
O31 Mn3 Mn1 67.71(8) . .
N31 Mn3 Mn1 49.07(10) . .
N32 Mn3 Mn1 113.34(10) . .
N83 Mn3 Mn1 51.54(10) . .
O33 Mn3 Mn1 124.09(9) . .
Cr1 Mn3 Mn1 49.681(8) . .
O32 Mn3 Mn2 86.77(9) . .
O31 Mn3 Mn2 30.00(9) . .
N31 Mn3 Mn2 99.75(10) . .
N32 Mn3 Mn2 162.77(10) . .
N83 Mn3 Mn2 63.32(10) . .
O33 Mn3 Mn2 110.26(8) . .
Cr1 Mn3 Mn2 50.872(8) . .
Mn1 Mn3 Mn2 59.018(9) . .
O22 Mn2 O21 94.08(13) . .
O22 Mn2 N21 172.82(14) . .
O21 Mn2 N21 88.65(14) . .
O22 Mn2 N22 92.40(14) . .
O21 Mn2 N22 163.94(14) . .
N21 Mn2 N22 83.31(15) . .
O22 Mn2 N82 92.02(14) . .
O21 Mn2 N82 93.88(14) . .
N21 Mn2 N82 94.42(14) . .
N22 Mn2 N82 100.57(15) . .
O22 Mn2 N933 87.17(15) . .
O21 Mn2 N933 80.68(15) . .
N21 Mn2 N933 86.73(15) . .
N22 Mn2 N933 84.98(15) . .
N82 Mn2 N933 174.42(16) . .
O22 Mn2 Cr1 88.85(10) . .
O21 Mn2 Cr1 82.58(9) . .
N21 Mn2 Cr1 98.09(10) . .
N22 Mn2 Cr1 112.26(10) . .
N82 Mn2 Cr1 11.99(10) . .
N933 Mn2 Cr1 162.46(12) . .
O22 Mn2 Mn1 83.73(10) . .
O21 Mn2 Mn1 33.77(9) . .
N21 Mn2 Mn1 102.08(11) . .
N22 Mn2 Mn1 162.14(10) . .
N82 Mn2 Mn1 62.29(10) . .
N933 Mn2 Mn1 112.13(12) . .
Cr1 Mn2 Mn1 50.408(8) . .
O22 Mn2 Mn3 137.37(10) . .
O21 Mn2 Mn3 69.51(9) . .
N21 Mn2 Mn3 49.79(10) . .
N22 Mn2 Mn3 114.33(10) . .
N82 Mn2 Mn3 52.35(10) . .
N933 Mn2 Mn3 125.84(12) . .
Cr1 Mn2 Mn3 51.187(8) . .
Mn1 Mn2 Mn3 60.480(10) . .
C82 Cr1 C82 180.0 . 2_755
C82 Cr1 C81 91.10(17) . 2_755
C82 Cr1 C81 88.90(17) 2_755 2_755
C82 Cr1 C81 88.90(17) . .
C82 Cr1 C81 91.10(17) 2_755 .
C81 Cr1 C81 180.0 2_755 .
C82 Cr1 C83 91.48(16) . 2_755
C82 Cr1 C83 88.52(16) 2_755 2_755
C81 Cr1 C83 90.06(17) 2_755 2_755
C81 Cr1 C83 89.94(17) . 2_755
C82 Cr1 C83 88.52(16) . .
C82 Cr1 C83 91.48(16) 2_755 .
C81 Cr1 C83 89.94(17) 2_755 .
C81 Cr1 C83 90.06(17) . .
C83 Cr1 C83 179.998(1) 2_755 .
C82 Cr1 Mn1 86.70(12) . .
C82 Cr1 Mn1 93.30(12) 2_755 .
C81 Cr1 Mn1 169.19(12) 2_755 .
C81 Cr1 Mn1 10.80(12) . .
C83 Cr1 Mn1 100.56(12) 2_755 .
C83 Cr1 Mn1 79.43(12) . .
C82 Cr1 Mn2 9.04(12) . .
C82 Cr1 Mn2 170.96(12) 2_755 .
C81 Cr1 Mn2 100.09(11) 2_755 .
C81 Cr1 Mn2 79.91(11) . .
C83 Cr1 Mn2 92.32(11) 2_755 .
C83 Cr1 Mn2 87.68(11) . .
Mn1 Cr1 Mn2 77.701(10) . .
C82 Cr1 Mn3 78.69(12) . .
C82 Cr1 Mn3 101.31(12) 2_755 .
C81 Cr1 Mn3 90.32(12) 2_755 .
C81 Cr1 Mn3 89.68(12) . .
C83 Cr1 Mn3 170.17(11) 2_755 .
C83 Cr1 Mn3 9.83(11) . .
Mn1 Cr1 Mn3 78.877(11) . .
Mn2 Cr1 Mn3 77.941(10) . .
C1 O11 Mn1 122.8(3) . .
C101 O12 Mn1 130.8(3) . .
C3 O21 Mn2 121.3(3) . .
C201 O22 Mn2 131.4(3) . .
C5 O31 Mn3 123.9(3) . .
C301 O32 Mn3 131.3(3) . .
C11 N11 C13 122.4(4) . .
C11 N11 Mn1 124.5(3) . .
C13 N11 Mn1 112.5(3) . .
C17 N12 C14 120.6(4) . .
C17 N12 Mn1 125.0(3) . .
C14 N12 Mn1 114.3(3) . .
C21 N21 C23 124.3(4) . .
C21 N21 Mn2 124.6(3) . .
C23 N21 Mn2 111.0(3) . .
C27 N22 C24 122.8(4) . .
C27 N22 Mn2 123.6(3) . .
C24 N22 Mn2 113.5(3) . .
C31 N31 C33 123.0(4) . .
C31 N31 Mn3 125.3(3) . .
C33 N31 Mn3 111.4(3) . .
C37 N32 C34 121.0(4) . .
C37 N32 Mn3 124.2(3) . .
C34 N32 Mn3 114.7(3) . .
O11 C1 C2 121.8(4) . .
O11 C1 C6 117.9(4) . .
C2 C1 C6 120.2(4) . .
C3 C2 C1 119.1(4) . .
C3 C2 C11 120.0(4) . .
C1 C2 C11 120.8(4) . .
O21 C3 C2 116.9(4) . .
O21 C3 C4 121.7(4) . .
C2 C3 C4 121.3(4) . .
C3 C4 C5 118.5(4) . .
C3 C4 C21 121.4(4) . .
C5 C4 C21 120.2(4) . .
O31 C5 C6 121.8(4) . .
O31 C5 C4 117.7(4) . .
C6 C5 C4 120.5(4) . .
C5 C6 C1 119.0(4) . .
C5 C6 C31 121.5(4) . .
C1 C6 C31 119.5(4) . .
N11 C11 C2 120.6(4) . .
N11 C11 C12 118.5(4) . .
C2 C11 C12 120.6(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C13 C14 108.7(3) . .
N11 C13 H13B 109.9 . .
C14 C13 H13B 109.9 . .
N11 C13 H13C 109.9 . .
C14 C13 H13C 109.9 . .
H13B C13 H13C 108.3 . .
N12 C14 C13 105.1(3) . .
N12 C14 C16 113.0(4) . .
C13 C14 C16 109.6(4) . .
N12 C14 C15 106.8(4) . .
C13 C14 C15 110.9(4) . .
C16 C14 C15 111.3(4) . .
C14 C15 H15E 109.5 . .
C14 C15 H15F 109.5 . .
H15E C15 H15F 109.5 . .
C14 C15 H15K 109.5 . .
H15E C15 H15K 109.5 . .
H15F C15 H15K 109.5 . .
C14 C16 H16E 109.5 . .
C14 C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
C14 C16 H16G 109.5 . .
H16E C16 H16G 109.5 . .
H16F C16 H16G 109.5 . .
N12 C17 C102 126.6(4) . .
N12 C17 H17K 116.7 . .
C102 C17 H17K 116.7 . .
N21 C21 C4 120.5(4) . .
N21 C21 C22 119.2(4) . .
C4 C21 C22 120.2(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N21 C23 C24 108.1(3) . .
N21 C23 H23I 110.1 . .
C24 C23 H23I 110.1 . .
N21 C23 H23J 110.1 . .
C24 C23 H23J 110.1 . .
H23I C23 H23J 108.4 . .
N22 C24 C23 106.1(4) . .
N22 C24 C25 107.7(4) . .
C23 C24 C25 109.9(4) . .
N22 C24 C26 113.9(4) . .
C23 C24 C26 109.2(4) . .
C25 C24 C26 110.0(4) . .
C24 C25 H25I 109.5 . .
C24 C25 H25J 109.5 . .
H25I C25 H25J 109.5 . .
C24 C25 H25K 109.5 . .
H25I C25 H25K 109.5 . .
H25J C25 H25K 109.5 . .
C24 C26 H26E 109.5 . .
C24 C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C24 C26 H26G 109.5 . .
H26E C26 H26G 109.5 . .
H26F C26 H26G 109.5 . .
N22 C27 C202 127.6(4) . .
N22 C27 H27B 116.2 . .
C202 C27 H27B 116.2 . .
N31 C31 C6 120.8(4) . .
N31 C31 C32 119.7(4) . .
C6 C31 C32 119.3(4) . .
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 . .
N31 C33 C34 107.9(4) . .
N31 C33 H33A 110.1 . .
C34 C33 H33A 110.1 . .
N31 C33 H33B 110.1 . .
C34 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
N32 C34 C35 107.8(4) . .
N32 C34 C36 113.6(4) . .
C35 C34 C36 111.7(4) . .
N32 C34 C33 105.0(3) . .
C35 C34 C33 110.5(4) . .
C36 C34 C33 108.1(4) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N32 C37 C302 127.7(4) . .
N32 C37 H37A 116.2 . .
C302 C37 H37A 116.2 . .
N81 C81 Cr1 177.8(4) . .
C81 N81 Mn1 156.1(4) . .
N82 C82 Cr1 177.2(4) . .
C82 N82 Mn2 161.4(4) . .
N83 C83 Cr1 176.6(4) . .
C83 N83 Mn3 161.0(4) . .
O12 C101 C102 121.8(4) . .
O12 C101 C106 119.6(4) . .
C102 C101 C106 118.6(4) . .
C103 C102 C101 121.0(4) . .
C103 C102 C17 117.0(4) . .
C101 C102 C17 121.9(4) . .
C104 C103 C102 120.8(4) . .
C104 C103 H10F 119.6 . .
C102 C103 H10F 119.6 . .
C103 C104 C105 117.3(4) . .
C103 C104 C120 121.0(4) . .
C105 C104 C120 121.6(4) . .
C106 C105 C104 124.6(4) . .
C106 C105 H10E 117.7 . .
C104 C105 H10E 117.7 . .
C105 C106 C101 117.5(4) . .
C105 C106 C110 122.9(4) . .
C101 C106 C110 119.6(4) . .
C112 C110 C111 108.5(4) . .
C112 C110 C113 110.9(4) . .
C111 C110 C113 106.6(4) . .
C112 C110 C106 109.7(4) . .
C111 C110 C106 110.8(4) . .
C113 C110 C106 110.2(4) . .
C110 C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C111 H11D 109.5 . .
H11B C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
C110 C112 H12F 109.5 . .
C110 C112 H12G 109.5 . .
H12F C112 H12G 109.5 . .
C110 C112 H12H 109.5 . .
H12F C112 H12H 109.5 . .
H12G C112 H12H 109.5 . .
C110 C113 H12I 109.5 . .
C110 C113 H12J 109.5 . .
H12I C113 H12J 109.5 . .
C110 C113 H12K 109.5 . .
H12I C113 H12K 109.5 . .
H12J C113 H12K 109.5 . .
C121 C120 C123 111.8(8) . .
C121 C120 C104 109.8(5) . .
C123 C120 C104 110.5(5) . .
C121 C120 C122 105.8(7) . .
C123 C120 C122 108.4(7) . .
C104 C120 C122 110.4(5) . .
C120 C121 H12L 109.5 . .
C120 C121 H12M 109.5 . .
H12L C121 H12M 109.5 . .
C120 C121 H12N 109.5 . .
H12L C121 H12N 109.5 . .
H12M C121 H12N 109.5 . .
C120 C122 H12R 109.5 . .
C120 C122 H12S 109.5 . .
H12R C122 H12S 109.5 . .
C120 C122 H12T 109.5 . .
H12R C122 H12T 109.5 . .
H12S C122 H12T 109.5 . .
C120 C123 H12O 109.5 . .
C120 C123 H12P 109.5 . .
H12O C123 H12P 109.5 . .
C120 C123 H12Q 109.5 . .
H12O C123 H12Q 109.5 . .
H12P C123 H12Q 109.5 . .
O22 C201 C202 122.6(4) . .
O22 C201 C206 118.6(4) . .
C202 C201 C206 118.8(4) . .
C203 C202 C201 120.1(4) . .
C203 C202 C27 117.9(4) . .
C201 C202 C27 122.0(4) . .
C204 C203 C202 121.9(5) . .
C204 C203 H20D 119.1 . .
C202 C203 H20D 119.1 . .
C203 C204 C205 116.6(4) . .
C203 C204 C220 123.0(5) . .
C205 C204 C220 120.4(4) . .
C206 C205 C204 124.8(5) . .
C206 C205 H20C 117.6 . .
C204 C205 H20C 117.6 . .
C205 C206 C201 117.8(4) . .
C205 C206 C210 122.6(4) . .
C201 C206 C210 119.6(4) . .
C206 C210 C212 110.3(4) . .
C206 C210 C213 110.4(4) . .
C212 C210 C213 110.3(5) . .
C206 C210 C211 111.4(4) . .
C212 C210 C211 107.1(4) . .
C213 C210 C211 107.2(4) . .
C210 C211 H21U 109.5 . .
C210 C211 H21V 109.5 . .
H21U C211 H21V 109.5 . .
C210 C211 H21W 109.5 . .
H21U C211 H21W 109.5 . .
H21V C211 H21W 109.5 . .
C210 C212 H21I 109.5 . .
C210 C212 H21J 109.5 . .
H21I C212 H21J 109.5 . .
C210 C212 H21K 109.5 . .
H21I C212 H21K 109.5 . .
H21J C212 H21K 109.5 . .
C210 C213 H21F 109.5 . .
C210 C213 H21G 109.5 . .
H21F C213 H21G 109.5 . .
C210 C213 H21H 109.5 . .
H21F C213 H21H 109.5 . .
H21G C213 H21H 109.5 . .
C221 C220 C223 108.1(6) . .
C221 C220 C222 107.0(5) . .
C223 C220 C222 109.8(6) . .
C221 C220 C204 112.8(5) . .
C223 C220 C204 109.9(5) . .
C222 C220 C204 109.2(5) . .
C220 C221 H22G 109.5 . .
C220 C221 H22H 109.5 . .
H22G C221 H22H 109.5 . .
C220 C221 H22I 109.5 . .
H22G C221 H22I 109.5 . .
H22H C221 H22I 109.5 . .
C220 C222 H22M 109.5 . .
C220 C222 H22N 109.5 . .
H22M C222 H22N 109.5 . .
C220 C222 H22O 109.5 . .
H22M C222 H22O 109.5 . .
H22N C222 H22O 109.5 . .
C220 C223 H22P 109.5 . .
C220 C223 H22Q 109.5 . .
H22P C223 H22Q 109.5 . .
C220 C223 H22R 109.5 . .
H22P C223 H22R 109.5 . .
H22Q C223 H22R 109.5 . .
O32 C301 C306 119.1(4) . .
O32 C301 C302 122.0(4) . .
C306 C301 C302 119.0(4) . .
C303 C302 C301 119.8(4) . .
C303 C302 C37 117.7(4) . .
C301 C302 C37 122.5(4) . .
C304 C303 C302 122.0(4) . .
C304 C303 H30B 119.0 . .
C302 C303 H30B 119.0 . .
C303 C304 C305 117.1(4) . .
C303 C304 C320 123.3(4) . .
C305 C304 C320 119.5(4) . .
C306 C305 C304 124.2(4) . .
C306 C305 H30A 117.9 . .
C304 C305 H30A 117.9 . .
C305 C306 C301 117.8(4) . .
C305 C306 C310 121.8(4) . .
C301 C306 C310 120.3(4) . .
C311 C310 C313 107.7(4) . .
C311 C310 C306 111.6(4) . .
C313 C310 C306 110.0(4) . .
C311 C310 C312 107.3(4) . .
C313 C310 C312 110.5(4) . .
C306 C310 C312 109.7(4) . .
C310 C311 H31G 109.5 . .
C310 C311 H31H 109.5 . .
H31G C311 H31H 109.5 . .
C310 C311 H31I 109.5 . .
H31G C311 H31I 109.5 . .
H31H C311 H31I 109.5 . .
C310 C312 H31D 109.5 . .
C310 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
C310 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
C310 C313 H31A 109.5 . .
C310 C313 H31B 109.5 . .
H31A C313 H31B 109.5 . .
C310 C313 H31C 109.5 . .
H31A C313 H31C 109.5 . .
H31B C313 H31C 109.5 . .
C322 C320 C323 110.0(4) . .
C322 C320 C304 109.7(4) . .
C323 C320 C304 109.6(4) . .
C322 C320 C321 108.1(4) . .
C323 C320 C321 107.7(4) . .
C304 C320 C321 111.8(4) . .
C320 C321 H32D 109.5 . .
C320 C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C320 C321 H32F 109.5 . .
H32D C321 H32F 109.5 . .
H32E C321 H32F 109.5 . .
C320 C322 H32G 109.5 . .
C320 C322 H32H 109.5 . .
H32G C322 H32H 109.5 . .
C320 C322 H32I 109.5 . .
H32G C322 H32I 109.5 . .
H32H C322 H32I 109.5 . .
C320 C323 H32J 109.5 . .
C320 C323 H32K 109.5 . .
H32J C323 H32K 109.5 . .
C320 C323 H32L 109.5 . .
H32J C323 H32L 109.5 . .
H32K C323 H32L 109.5 . .
C934 N933 Mn2 145.9(5) . .
C934 C933 H93F 109.5 . .
C934 C933 H93G 109.5 . .
H93F C933 H93G 109.5 . .
C934 C933 H93H 109.5 . .
H93F C933 H93H 109.5 . .
H93G C933 H93H 109.5 . .
N933 C934 C933 179.0(7) . .
O42 Mn4 O41 95.51(13) . .
O42 Mn4 N41 172.84(15) . .
O41 Mn4 N41 88.18(14) . .
O42 Mn4 N42 92.15(14) . .
O41 Mn4 N42 163.14(15) . .
N41 Mn4 N42 82.73(15) . .
O42 Mn4 N84 92.15(14) . .
O41 Mn4 N84 92.70(14) . .
N41 Mn4 N84 93.81(15) . .
N42 Mn4 N84 102.01(15) . .
O42 Mn4 N441 86.03(16) . .
O41 Mn4 N441 82.45(15) . .
N41 Mn4 N441 88.39(16) . .
N42 Mn4 N441 83.13(16) . .
N84 Mn4 N441 174.62(16) . .
O42 Mn4 Cr2 88.16(10) . .
O41 Mn4 Cr2 80.80(9) . .
N41 Mn4 Cr2 98.51(11) . .
N42 Mn4 Cr2 114.50(11) . .
N84 Mn4 Cr2 12.98(11) . .
N441 Mn4 Cr2 161.65(12) . .
O42 Mn4 Mn6 136.47(10) . .
O41 Mn4 Mn6 69.08(8) . .
N41 Mn4 Mn6 50.66(11) . .
N42 Mn4 Mn6 114.43(10) . .
N84 Mn4 Mn6 50.47(10) . .
N441 Mn4 Mn6 128.90(12) . .
Cr2 Mn4 Mn6 50.174(8) . .
O42 Mn4 Mn5 85.62(9) . .
O41 Mn4 Mn5 31.13(10) . .
N41 Mn4 Mn5 100.60(11) . .
N42 Mn4 Mn5 165.33(11) . .
N84 Mn4 Mn5 63.65(11) . .
N441 Mn4 Mn5 111.12(12) . .
Cr2 Mn4 Mn5 50.995(8) . .
Mn6 Mn4 Mn5 59.832(10) . .
O52 Mn5 O51 95.40(13) . .
O52 Mn5 N51 173.06(15) . .
O51 Mn5 N51 88.49(14) . .
O52 Mn5 N52 91.69(14) . .
O51 Mn5 N52 165.58(14) . .
N51 Mn5 N52 83.28(15) . .
O52 Mn5 N85 92.46(15) . .
O51 Mn5 N85 91.99(14) . .
N51 Mn5 N85 93.14(15) . .
N52 Mn5 N85 100.24(15) . .
O52 Mn5 N551 89.24(15) . .
O51 Mn5 N551 84.35(14) . .
N51 Mn5 N551 85.42(15) . .
N52 Mn5 N551 83.21(15) . .
N85 Mn5 N551 176.10(15) . .
O52 Mn5 Cr2 90.38(10) . .
O51 Mn5 Cr2 80.10(9) . .
N51 Mn5 Cr2 95.95(11) . .
N52 Mn5 Cr2 112.45(11) . .
N85 Mn5 Cr2 12.32(10) . .
N551 Mn5 Cr2 164.34(10) . .
O52 Mn5 Mn6 86.14(10) . .
O51 Mn5 Mn6 31.75(9) . .
N51 Mn5 Mn6 100.11(11) . .
N52 Mn5 Mn6 162.05(11) . .
N85 Mn5 Mn6 62.12(10) . .
N551 Mn5 Mn6 114.54(10) . .
Cr2 Mn5 Mn6 49.832(8) . .
O52 Mn5 Mn4 138.57(10) . .
O51 Mn5 Mn4 67.69(9) . .
N51 Mn5 Mn4 48.33(11) . .
N52 Mn5 Mn4 114.06(11) . .
N85 Mn5 Mn4 52.88(10) . .
N551 Mn5 Mn4 124.07(11) . .
Cr2 Mn5 Mn4 50.653(9) . .
Mn6 Mn5 Mn4 59.220(10) . .
O62 Mn6 O61 92.97(13) . .
O62 Mn6 N61 169.42(15) . .
O61 Mn6 N61 88.06(14) . .
O62 Mn6 N62 92.53(14) . .
O61 Mn6 N62 159.69(14) . .
N61 Mn6 N62 83.07(15) . .
O62 Mn6 N86 94.25(15) . .
O61 Mn6 N86 97.52(14) . .
N61 Mn6 N86 96.06(15) . .
N62 Mn6 N86 101.54(15) . .
O62 Mn6 Cr2 89.18(10) . .
O61 Mn6 Cr2 84.32(9) . .
N61 Mn6 Cr2 101.41(11) . .
N62 Mn6 Cr2 115.30(11) . .
N86 Mn6 Cr2 14.42(10) . .
O62 Mn6 Mn4 83.56(9) . .
O61 Mn6 Mn4 33.92(9) . .
N61 Mn6 Mn4 102.86(10) . .
N62 Mn6 Mn4 166.39(11) . .
N86 Mn6 Mn4 65.90(10) . .
Cr2 Mn6 Mn4 51.804(8) . .
O62 Mn6 Mn5 137.89(9) . .
O61 Mn6 Mn5 70.63(9) . .
N61 Mn6 Mn5 52.13(10) . .
N62 Mn6 Mn5 116.44(11) . .
N86 Mn6 Mn5 52.33(11) . .
Cr2 Mn6 Mn5 51.794(9) . .
Mn4 Mn6 Mn5 60.948(10) . .
C86 Cr2 C86 179.998(1) 2_766 .
C86 Cr2 C85 88.58(17) 2_766 2_766
C86 Cr2 C85 91.42(17) . 2_766
C86 Cr2 C85 91.42(17) 2_766 .
C86 Cr2 C85 88.58(17) . .
C85 Cr2 C85 179.997(1) 2_766 .
C86 Cr2 C84 88.90(17) 2_766 2_766
C86 Cr2 C84 91.10(17) . 2_766
C85 Cr2 C84 89.03(17) 2_766 2_766
C85 Cr2 C84 90.97(17) . 2_766
C86 Cr2 C84 91.10(17) 2_766 .
C86 Cr2 C84 88.89(17) . .
C85 Cr2 C84 90.97(17) 2_766 .
C85 Cr2 C84 89.03(17) . .
C84 Cr2 C84 179.997(1) 2_766 .
C86 Cr2 Mn6 168.90(12) 2_766 .
C86 Cr2 Mn6 11.10(12) . .
C85 Cr2 Mn6 91.73(12) 2_766 .
C85 Cr2 Mn6 88.27(12) . .
C84 Cr2 Mn6 102.20(11) 2_766 .
C84 Cr2 Mn6 77.80(11) . .
C86 Cr2 Mn4 91.02(12) 2_766 .
C86 Cr2 Mn4 88.98(12) . .
C85 Cr2 Mn4 100.73(12) 2_766 .
C85 Cr2 Mn4 79.27(12) . .
C84 Cr2 Mn4 170.24(12) 2_766 .
C84 Cr2 Mn4 9.76(12) . .
Mn6 Cr2 Mn4 78.022(11) . .
C86 Cr2 Mn5 101.32(12) 2_766 .
C86 Cr2 Mn5 78.68(12) . .
C85 Cr2 Mn5 170.06(12) 2_766 .
C85 Cr2 Mn5 9.95(12) . .
C84 Cr2 Mn5 92.09(12) 2_766 .
C84 Cr2 Mn5 87.91(12) . .
Mn6 Cr2 Mn5 78.374(11) . .
Mn4 Cr2 Mn5 78.352(11) . .
C71 O41 Mn4 122.9(3) . .
C401 O42 Mn4 131.3(3) . .
C73 O51 Mn5 123.8(3) . .
C501 O52 Mn5 131.5(3) . .
C75 O61 Mn6 120.5(3) . .
C601 O62 Mn6 132.2(3) . .
C41 N41 C43 123.3(4) . .
C41 N41 Mn4 124.7(3) . .
C43 N41 Mn4 111.9(3) . .
C47 N42 C44 120.4(4) . .
C47 N42 Mn4 125.0(3) . .
C44 N42 Mn4 114.6(3) . .
C51 N51 C53 123.5(4) . .
C51 N51 Mn5 125.3(3) . .
C53 N51 Mn5 111.0(3) . .
C57 N52 C54 120.9(4) . .
C57 N52 Mn5 124.9(3) . .
C54 N52 Mn5 114.2(3) . .
C61 N61 C63 124.1(4) . .
C61 N61 Mn6 124.0(3) . .
C63 N61 Mn6 111.9(3) . .
C67 N62 C64 122.4(4) . .
C67 N62 Mn6 123.8(3) . .
C64 N62 Mn6 113.8(3) . .
N41 C41 C76 120.9(4) . .
N41 C41 C42 119.4(4) . .
C76 C41 C42 119.4(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 C44 108.7(4) . .
N41 C43 H43A 109.9 . .
C44 C43 H43A 109.9 . .
N41 C43 H43B 109.9 . .
C44 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
N42 C44 C43 105.2(4) . .
N42 C44 C45 113.2(4) . .
C43 C44 C45 110.1(4) . .
N42 C44 C46 106.8(4) . .
C43 C44 C46 110.2(4) . .
C45 C44 C46 111.2(4) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N42 C47 C402 125.9(4) . .
N42 C47 H47A 117.0 . .
C402 C47 H47A 117.0 . .
N51 C51 C72 121.7(4) . .
N51 C51 C52 119.1(4) . .
C72 C51 C52 118.9(4) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N51 C53 C54 109.5(4) . .
N51 C53 H53A 109.8 . .
C54 C53 H53A 109.8 . .
N51 C53 H53B 109.8 . .
C54 C53 H53B 109.8 . .
H53A C53 H53B 108.2 . .
N52 C54 C56 107.7(4) . .
N52 C54 C53 105.3(3) . .
C56 C54 C53 110.9(4) . .
N52 C54 C55 112.6(4) . .
C56 C54 C55 111.7(4) . .
C53 C54 C55 108.6(4) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N52 C57 C502 126.5(4) . .
N52 C57 H57A 116.7 . .
C502 C57 H57A 116.7 . .
N61 C61 C74 120.0(4) . .
N61 C61 C62 119.9(4) . .
C74 C61 C62 119.8(4) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N61 C63 C64 107.4(3) . .
N61 C63 H63A 110.2 . .
C64 C63 H63A 110.2 . .
N61 C63 H63B 110.2 . .
C64 C63 H63B 110.2 . .
H63A C63 H63B 108.5 . .
N62 C64 C63 105.1(3) . .
N62 C64 C65 113.8(4) . .
C63 C64 C65 109.7(4) . .
N62 C64 C66 107.9(4) . .
C63 C64 C66 109.8(4) . .
C65 C64 C66 110.5(4) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N62 C67 C602 127.5(4) . .
N62 C67 H67A 116.2 . .
C602 C67 H67A 116.2 . .
O41 C71 C72 117.6(4) . .
O41 C71 C76 120.9(4) . .
C72 C71 C76 121.5(4) . .
C71 C72 C73 119.0(4) . .
C71 C72 C51 120.3(4) . .
C73 C72 C51 120.7(4) . .
O51 C73 C72 121.6(4) . .
O51 C73 C74 118.5(4) . .
C72 C73 C74 119.8(4) . .
C75 C74 C73 119.4(4) . .
C75 C74 C61 120.5(4) . .
C73 C74 C61 120.0(4) . .
O61 C75 C74 122.3(4) . .
O61 C75 C76 116.7(4) . .
C74 C75 C76 120.9(4) . .
C71 C76 C75 118.0(4) . .
C71 C76 C41 122.0(4) . .
C75 C76 C41 120.0(4) . .
N84 C84 Cr2 177.2(4) . .
C84 N84 Mn4 159.9(4) . .
N85 C85 Cr2 175.7(4) . .
C85 N85 Mn5 162.0(4) . .
N86 C86 Cr2 175.1(4) . .
C86 N86 Mn6 158.9(4) . .
O42 C401 C402 121.8(4) . .
O42 C401 C406 118.9(4) . .
C402 C401 C406 119.2(4) . .
C401 C402 C403 120.1(4) . .
C401 C402 C47 123.5(4) . .
C403 C402 C47 116.4(4) . .
C404 C403 C402 121.6(4) . .
C404 C403 H40B 119.2 . .
C402 C403 H40B 119.2 . .
C403 C404 C405 117.4(4) . .
C403 C404 C420 122.1(4) . .
C405 C404 C420 120.5(4) . .
C404 C405 C406 124.8(4) . .
C404 C405 H40A 117.6 . .
C406 C405 H40A 117.6 . .
C405 C406 C401 116.8(4) . .
C405 C406 C410 123.2(4) . .
C401 C406 C410 120.0(4) . .
C413 C410 C406 111.7(4) . .
C413 C410 C412 107.6(4) . .
C406 C410 C412 111.7(4) . .
C413 C410 C411 108.9(4) . .
C406 C410 C411 109.9(4) . .
C412 C410 C411 107.0(4) . .
C410 C411 H41A 109.5 . .
C410 C411 H41B 109.5 . .
H41A C411 H41B 109.5 . .
C410 C411 H41C 109.5 . .
H41A C411 H41C 109.5 . .
H41B C411 H41C 109.5 . .
C410 C412 H41D 109.5 . .
C410 C412 H41E 109.5 . .
H41D C412 H41E 109.5 . .
C410 C412 H41F 109.5 . .
H41D C412 H41F 109.5 . .
H41E C412 H41F 109.5 . .
C410 C413 H41G 109.5 . .
C410 C413 H41H 109.5 . .
H41G C413 H41H 109.5 . .
C410 C413 H41I 109.5 . .
H41G C413 H41I 109.5 . .
H41H C413 H41I 109.5 . .
C423 C420 C422 108.4(4) . .
C423 C420 C421 107.2(4) . .
C422 C420 C421 110.0(4) . .
C423 C420 C404 112.2(4) . .
C422 C420 C404 110.0(4) . .
C421 C420 C404 108.9(4) . .
C420 C421 H42J 109.5 . .
C420 C421 H42K 109.5 . .
H42J C421 H42K 109.5 . .
C420 C421 H42L 109.5 . .
H42J C421 H42L 109.5 . .
H42K C421 H42L 109.5 . .
C420 C422 H42D 109.5 . .
C420 C422 H42E 109.5 . .
H42D C422 H42E 109.5 . .
C420 C422 H42F 109.5 . .
H42D C422 H42F 109.5 . .
H42E C422 H42F 109.5 . .
C420 C423 H42G 109.5 . .
C420 C423 H42H 109.5 . .
H42G C423 H42H 109.5 . .
C420 C423 H42I 109.5 . .
H42G C423 H42I 109.5 . .
H42H C423 H42I 109.5 . .
C441 N441 Mn4 165.0(6) . .
N441 C441 C442 179.0(8) . .
C441 C442 H44A 109.5 . .
C441 C442 H44B 109.5 . .
H44A C442 H44B 109.5 . .
C441 C442 H44C 109.5 . .
H44A C442 H44C 109.5 . .
H44B C442 H44C 109.5 . .
O52 C501 C502 122.5(4) . .
O52 C501 C506 118.9(4) . .
C502 C501 C506 118.6(4) . .
C503 C502 C501 120.6(4) . .
C503 C502 C57 117.0(4) . .
C501 C502 C57 122.3(4) . .
C504 C503 C502 121.9(5) . .
C504 C503 H50B 119.0 . .
C502 C503 H50B 119.0 . .
C503 C504 C505 116.3(5) . .
C503 C504 C520 123.1(5) . .
C505 C504 C520 120.6(4) . .
C506 C505 C504 124.4(4) . .
C506 C505 H50A 117.8 . .
C504 C505 H50A 117.8 . .
C505 C506 C501 118.0(4) . .
C505 C506 C510 123.1(4) . .
C501 C506 C510 118.9(4) . .
C512 C510 C511 111.2(5) . .
C512 C510 C506 110.6(4) . .
C511 C510 C506 110.4(4) . .
C512 C510 C513 107.1(4) . .
C511 C510 C513 107.3(4) . .
C506 C510 C513 110.2(4) . .
C510 C511 H51G 109.5 . .
C510 C511 H51H 109.5 . .
H51G C511 H51H 109.5 . .
C510 C511 H51I 109.5 . .
H51G C511 H51I 109.5 . .
H51H C511 H51I 109.5 . .
C510 C512 H51A 109.5 . .
C510 C512 H51B 109.5 . .
H51A C512 H51B 109.5 . .
C510 C512 H51C 109.5 . .
H51A C512 H51C 109.5 . .
H51B C512 H51C 109.5 . .
C510 C513 H51D 109.5 . .
C510 C513 H51E 109.5 . .
H51D C513 H51E 109.5 . .
C510 C513 H51F 109.5 . .
H51D C513 H51F 109.5 . .
H51E C513 H51F 109.5 . .
C523 C520 C521 110.5(7) . .
C523 C520 C504 110.2(5) . .
C521 C520 C504 109.5(5) . .
C523 C520 C522 107.9(6) . .
C521 C520 C522 106.9(6) . .
C504 C520 C522 111.8(5) . .
C520 C521 H52D 109.5 . .
C520 C521 H52E 109.5 . .
H52D C521 H52E 109.5 . .
C520 C521 H52F 109.5 . .
H52D C521 H52F 109.5 . .
H52E C521 H52F 109.5 . .
C520 C522 H52G 109.5 . .
C520 C522 H52H 109.5 . .
H52G C522 H52H 109.5 . .
C520 C522 H52I 109.5 . .
H52G C522 H52I 109.5 . .
H52H C522 H52I 109.5 . .
C520 C523 H52J 109.5 . .
C520 C523 H52K 109.5 . .
H52J C523 H52K 109.5 . .
C520 C523 H52L 109.5 . .
H52J C523 H52L 109.5 . .
H52K C523 H52L 109.5 . .
C551 N551 Mn5 177.3(4) . .
N551 C551 C552 179.0(6) . .
C551 C552 H55D 109.5 . .
C551 C552 H55E 109.5 . .
H55D C552 H55E 109.5 . .
C551 C552 H55F 109.5 . .
H55D C552 H55F 109.5 . .
H55E C552 H55F 109.5 . .
O62 C601 C606 119.2(4) . .
O62 C601 C602 120.9(4) . .
C606 C601 C602 119.9(4) . .
C603 C602 C67 118.0(4) . .
C603 C602 C601 119.0(4) . .
C67 C602 C601 123.0(4) . .
C604 C603 C602 122.3(4) . .
C604 C603 H60A 118.9 . .
C602 C603 H60A 118.9 . .
C603 C604 C605 117.2(4) . .
C603 C604 C620 123.0(4) . .
C605 C604 C620 119.8(4) . .
C606 C605 C604 124.2(4) . .
C606 C605 H60B 117.9 . .
C604 C605 H60B 117.9 . .
C605 C606 C601 117.4(4) . .
C605 C606 C610 122.2(4) . .
C601 C606 C610 120.4(4) . .
C613 C610 C612 107.6(5) . .
C613 C610 C606 111.4(4) . .
C612 C610 C606 110.3(4) . .
C613 C610 C611 108.4(4) . .
C612 C610 C611 110.0(4) . .
C606 C610 C611 109.1(4) . .
C610 C611 H61A 109.5 . .
C610 C611 H61B 109.5 . .
H61A C611 H61B 109.5 . .
C610 C611 H61C 109.5 . .
H61A C611 H61C 109.5 . .
H61B C611 H61C 109.5 . .
C610 C612 H61D 109.5 . .
C610 C612 H61E 109.5 . .
H61D C612 H61E 109.5 . .
C610 C612 H61F 109.5 . .
H61D C612 H61F 109.5 . .
H61E C612 H61F 109.5 . .
C610 C613 H61G 109.5 . .
C610 C613 H61H 109.5 . .
H61G C613 H61H 109.5 . .
C610 C613 H61I 109.5 . .
H61G C613 H61I 109.5 . .
H61H C613 H61I 109.5 . .
C623 C620 C621 111.5(6) . .
C623 C620 C622 107.6(5) . .
C621 C620 C622 106.4(5) . .
C623 C620 C604 108.6(4) . .
C621 C620 C604 111.0(4) . .
C622 C620 C604 111.6(4) . .
C620 C621 H62D 109.5 . .
C620 C621 H62E 109.5 . .
H62D C621 H62E 109.5 . .
C620 C621 H62F 109.5 . .
H62D C621 H62F 109.5 . .
H62E C621 H62F 109.5 . .
C620 C622 H62G 109.5 . .
C620 C622 H62H 109.5 . .
H62G C622 H62H 109.5 . .
C620 C622 H62I 109.5 . .
H62G C622 H62I 109.5 . .
H62H C622 H62I 109.5 . .
C620 C623 H62J 109.5 . .
C620 C623 H62K 109.5 . .
H62J C623 H62K 109.5 . .
C620 C623 H62L 109.5 . .
H62J C623 H62L 109.5 . .
H62K C623 H62L 109.5 . .
C819 B1 C813 112.3(4) . .
C819 B1 C807 113.9(4) . .
C813 B1 C807 104.5(4) . .
C819 B1 C801 104.8(4) . .
C813 B1 C801 114.1(4) . .
C807 B1 C801 107.4(4) . .
C806 C801 C802 114.8(5) . .
C806 C801 B1 126.8(4) . .
C802 C801 B1 118.3(5) . .
C803 C802 C801 122.3(6) . .
C803 C802 H80D 118.9 . .
C801 C802 H80D 118.9 . .
C804 C803 C802 121.6(6) . .
C804 C803 H80C 119.2 . .
C802 C803 H80C 119.2 . .
C803 C804 C805 117.8(5) . .
C803 C804 H80G 121.1 . .
C805 C804 H80G 121.1 . .
C806 C805 C804 120.1(6) . .
C806 C805 H80E 120.0 . .
C804 C805 H80E 120.0 . .
C801 C806 C805 123.3(5) . .
C801 C806 H80B 118.3 . .
C805 C806 H80B 118.3 . .
C812 C807 C808 115.3(5) . .
C812 C807 B1 124.1(4) . .
C808 C807 B1 120.4(4) . .
C809 C808 C807 122.7(5) . .
C809 C808 H80A 118.7 . .
C807 C808 H80A 118.7 . .
C810 C809 C808 120.7(5) . .
C810 C809 H80F 119.7 . .
C808 C809 H80F 119.7 . .
C809 C810 C811 118.5(5) . .
C809 C810 H81E 120.8 . .
C811 C810 H81E 120.8 . .
C810 C811 C812 120.5(5) . .
C810 C811 H81D 119.8 . .
C812 C811 H81D 119.8 . .
C807 C812 C811 122.4(5) . .
C807 C812 H81C 118.8 . .
C811 C812 H81C 118.8 . .
C814 C813 C818 115.1(5) . .
C814 C813 B1 122.4(4) . .
C818 C813 B1 122.3(5) . .
C813 C814 C815 122.5(5) . .
C813 C814 H81A 118.7 . .
C815 C814 H81A 118.7 . .
C816 C815 C814 120.6(6) . .
C816 C815 H81H 119.7 . .
C814 C815 H81H 119.7 . .
C817 C816 C815 118.6(5) . .
C817 C816 H81G 120.7 . .
C815 C816 H81G 120.7 . .
C816 C817 C818 120.7(5) . .
C816 C817 H81F 119.7 . .
C818 C817 H81F 119.7 . .
C813 C818 C817 122.5(5) . .
C813 C818 H81B 118.7 . .
C817 C818 H81B 118.7 . .
C820 C819 C824 114.6(5) . .
C820 C819 B1 122.5(4) . .
C824 C819 B1 122.6(4) . .
C821 C820 C819 124.0(5) . .
C821 C820 H82A 118.0 . .
C819 C820 H82A 118.0 . .
C820 C821 C822 119.8(5) . .
C820 C821 H82D 120.1 . .
C822 C821 H82D 120.1 . .
C823 C822 C821 118.2(5) . .
C823 C822 H82E 120.9 . .
C821 C822 H82E 120.9 . .
C822 C823 C824 121.1(5) . .
C822 C823 H82C 119.4 . .
C824 C823 H82C 119.4 . .
C823 C824 C819 122.2(5) . .
C823 C824 H82B 118.9 . .
C819 C824 H82B 118.9 . .
C825 B2 C837 115.1(4) . .
C825 B2 C843 106.1(4) . .
C837 B2 C843 109.1(4) . .
C825 B2 C831 110.4(4) . .
C837 B2 C831 104.4(4) . .
C843 B2 C831 111.8(4) . .
C826 C825 C830 114.8(5) . .
C826 C825 B2 126.2(5) . .
C830 C825 B2 118.9(4) . .
C827 C826 C825 122.8(5) . .
C827 C826 H82F 118.6 . .
C825 C826 H82F 118.6 . .
C826 C827 C828 120.9(5) . .
C826 C827 H82G 119.5 . .
C828 C827 H82G 119.5 . .
C829 C828 C827 118.1(5) . .
C829 C828 H82I 121.0 . .
C827 C828 H82I 121.0 . .
C828 C829 C830 120.7(6) . .
C828 C829 H82H 119.6 . .
C830 C829 H82H 119.6 . .
C829 C830 C825 122.7(5) . .
C829 C830 H83D 118.7 . .
C825 C830 H83D 118.7 . .
C836 C831 C832 115.0(4) . .
C836 C831 B2 121.1(4) . .
C832 C831 B2 123.7(4) . .
C833 C832 C831 121.6(5) . .
C833 C832 H83B 119.2 . .
C831 C832 H83B 119.2 . .
C834 C833 C832 121.2(5) . .
C834 C833 H83H 119.4 . .
C832 C833 H83H 119.4 . .
C833 C834 C835 118.8(5) . .
C833 C834 H83F 120.6 . .
C835 C834 H83F 120.6 . .
C834 C835 C836 119.9(5) . .
C834 C835 H83G 120.1 . .
C836 C835 H83G 120.1 . .
C835 C836 C831 123.4(5) . .
C835 C836 H83A 118.3 . .
C831 C836 H83A 118.3 . .
C838 C837 C842 114.9(5) . .
C838 C837 B2 122.4(5) . .
C842 C837 B2 122.4(4) . .
C839 C838 C837 122.9(5) . .
C839 C838 H83C 118.5 . .
C837 C838 H83C 118.5 . .
C840 C839 C838 119.9(6) . .
C840 C839 H83E 120.0 . .
C838 C839 H83E 120.0 . .
C841 C840 C839 118.7(5) . .
C841 C840 H84E 120.6 . .
C839 C840 H84E 120.6 . .
C840 C841 C842 121.7(6) . .
C840 C841 H84G 119.1 . .
C842 C841 H84G 119.1 . .
C841 C842 C837 121.8(5) . .
C841 C842 H84C 119.1 . .
C837 C842 H84C 119.1 . .
C844 C843 C848 114.7(5) . .
C844 C843 B2 126.2(4) . .
C848 C843 B2 119.1(4) . .
C843 C844 C845 123.5(5) . .
C843 C844 H84A 118.2 . .
C845 C844 H84A 118.2 . .
C846 C845 C844 119.3(5) . .
C846 C845 H84F 120.3 . .
C844 C845 H84F 120.3 . .
C847 C846 C845 119.0(5) . .
C847 C846 H84D 120.5 . .
C845 C846 H84D 120.5 . .
C846 C847 C848 120.5(5) . .
C846 C847 H84H 119.8 . .
C848 C847 H84H 119.8 . .
C847 C848 C843 122.9(5) . .
C847 C848 H84B 118.5 . .
C843 C848 H84B 118.5 . .
C849 B3 C867 104.0(5) . .
C849 B3 C861 113.7(4) . .
C867 B3 C861 113.0(5) . .
C849 B3 C855 110.6(5) . .
C867 B3 C855 113.9(5) . .
C861 B3 C855 101.9(5) . .
C850 C849 C854 114.1(6) . .
C850 C849 B3 122.8(5) . .
C854 C849 B3 122.7(5) . .
C851 C850 C849 123.2(6) . .
C851 C850 H85D 118.4 . .
C849 C850 H85D 118.4 . .
C850 C851 C852 120.7(7) . .
C850 C851 H85I 119.7 . .
C852 C851 H85I 119.7 . .
C853 C852 C851 118.2(7) . .
C853 C852 H85H 120.9 . .
C851 C852 H85H 120.9 . .
C852 C853 C854 120.5(7) . .
C852 C853 H85G 119.7 . .
C854 C853 H85G 119.7 . .
C853 C854 C849 123.2(7) . .
C853 C854 H85A 118.4 . .
C849 C854 H85A 118.4 . .
C860 C855 C856 113.2(6) . .
C860 C855 B3 125.8(6) . .
C856 C855 B3 120.6(5) . .
C857 C856 C855 123.8(6) . .
C857 C856 H85B 118.1 . .
C855 C856 H85B 118.1 . .
C858 C857 C856 119.7(7) . .
C858 C857 H85E 120.1 . .
C856 C857 H85E 120.1 . .
C857 C858 C859 120.0(7) . .
C857 C858 H85C 120.0 . .
C859 C858 H85C 120.0 . .
C860 C859 C858 119.2(7) . .
C860 C859 H85F 120.4 . .
C858 C859 H85F 120.4 . .
C859 C860 C855 124.1(7) . .
C859 C860 H86D 118.0 . .
C855 C860 H86D 118.0 . .
C866 C861 C862 115.0(5) . .
C866 C861 B3 121.4(5) . .
C862 C861 B3 123.0(5) . .
C863 C862 C861 121.5(6) . .
C863 C862 H86E 119.2 . .
C861 C862 H86E 119.2 . .
C864 C863 C862 120.8(6) . .
C864 C863 H86G 119.6 . .
C862 C863 H86G 119.6 . .
C863 C864 C865 119.5(6) . .
C863 C864 H86F 120.2 . .
C865 C864 H86F 120.2 . .
C864 C865 C866 119.3(6) . .
C864 C865 H86C 120.3 . .
C866 C865 H86C 120.3 . .
C861 C866 C865 123.9(6) . .
C861 C866 H86B 118.1 . .
C865 C866 H86B 118.1 . .
C868 C867 C872 114.2(6) . .
C868 C867 B3 123.6(5) . .
C872 C867 B3 121.8(5) . .
C869 C868 C867 123.8(6) . .
C869 C868 H86I 118.1 . .
C867 C868 H86I 118.1 . .
C868 C869 C870 120.5(6) . .
C868 C869 H86H 119.8 . .
C870 C869 H86H 119.8 . .
C871 C870 C869 117.8(7) . .
C871 C870 H87C 121.1 . .
C869 C870 H87C 121.1 . .
C870 C871 C872 121.0(6) . .
C870 C871 H87B 119.5 . .
C872 C871 H87B 119.5 . .
C871 C872 C867 122.6(6) . .
C871 C872 H87A 118.7 . .
C867 C872 H87A 118.7 . .
C902 C901 H90A 109.5 . .
C902 C901 H90B 109.5 . .
H90A C901 H90B 109.5 . .
C902 C901 H90C 109.5 . .
H90A C901 H90C 109.5 . .
H90B C901 H90C 109.5 . .
N901 C902 C901 178.6(10) . .
C904 C903 H90D 109.5 . .
C904 C903 H90E 109.5 . .
H90D C903 H90E 109.5 . .
C904 C903 H90F 109.5 . .
H90D C903 H90F 109.5 . .
H90E C903 H90F 109.5 . .
N903 C904 C903 179.6(17) . .
C906 C905 H90G 109.5 . .
C906 C905 H90H 109.5 . .
H90G C905 H90H 109.5 . .
C906 C905 H90I 109.5 . .
H90G C905 H90I 109.5 . .
H90H C905 H90I 109.5 . .
N905 C906 C905 178.2(10) . .
C908 C907 H90J 109.5 . .
C908 C907 H90K 109.5 . .
H90J C907 H90K 109.5 . .
C908 C907 H90L 109.5 . .
H90J C907 H90L 109.5 . .
H90K C907 H90L 109.5 . .
N907 C908 C907 177.8(10) . .
C910 C909 H90M 109.5 . .
C910 C909 H90N 109.5 . .
H90M C909 H90N 109.5 . .
C910 C909 H90O 109.5 . .
H90M C909 H90O 109.5 . .
H90N C909 H90O 109.5 . .
N909 C910 C909 178.8(8) . .
C912 C911 H91A 109.5 . .
C912 C911 H91B 109.5 . .
H91A C911 H91B 109.5 . .
C912 C911 H91C 109.5 . .
H91A C911 H91C 109.5 . .
H91B C911 H91C 109.5 . .
N911 C912 C911 177.9(10) . .
C914 C913 H91D 109.5 . .
C914 C913 H91E 109.5 . .
H91D C913 H91E 109.5 . .
C914 C913 H91F 109.5 . .
H91D C913 H91F 109.5 . .
H91E C913 H91F 109.5 . .
N913 C914 C913 178.8(8) . .
C916 C915 H91G 109.5 . .
C916 C915 H91H 109.5 . .
H91G C915 H91H 109.5 . .
C916 C915 H91I 109.5 . .
H91G C915 H91I 109.5 . .
H91H C915 H91I 109.5 . .
N915 C916 C915 178.7(8) . .
C918 C917 H91J 109.5 . .
C918 C917 H91K 109.5 . .
H91J C917 H91K 109.5 . .
C918 C917 H91L 109.5 . .
H91J C917 H91L 109.5 . .
H91K C917 H91L 109.5 . .
N917 C918 C917 179.5(8) . .
C920 C919 H91M 109.5 . .
C920 C919 H91N 109.5 . .
H91M C919 H91N 109.5 . .
C920 C919 H91O 109.5 . .
H91M C919 H91O 109.5 . .
H91N C919 H91O 109.5 . .
N919 C920 C919 177.9(17) . .
C922 C921 H92A 109.5 . .
C922 C921 H92B 109.5 . .
H92A C921 H92B 109.5 . .
C922 C921 H92C 109.5 . .
H92A C921 H92C 109.5 . .
H92B C921 H92C 109.5 . .
N921 C922 C921 177.7(13) . .
C924 C923 H92D 109.5 . .
C924 C923 H92E 109.5 . .
H92D C923 H92E 109.5 . .
C924 C923 H92F 109.5 . .
H92D C923 H92F 109.5 . .
H92E C923 H92F 109.5 . .
N923 C924 C923 175.9(19) . .
C926 C925 H92G 109.5 . .
C926 C925 H92H 109.5 . .
H92G C925 H92H 109.5 . .
C926 C925 H92I 109.5 . .
H92G C925 H92I 109.5 . .
H92H C925 H92I 109.5 . .
N925 C926 C925 177(2) . .
C928 C927 H92J 109.5 . .
C928 C927 H92K 109.5 . .
H92J C927 H92K 109.5 . .
C928 C927 H92L 109.5 . .
H92J C927 H92L 109.5 . .
H92K C927 H92L 109.5 . .
N927 C928 C927 170(3) . .
C930 C929 H92M 109.5 . .
C930 C929 H92N 109.5 . .
H92M C929 H92N 109.5 . .
C930 C929 H92O 109.5 . .
H92M C929 H92O 109.5 . .
H92N C929 H92O 109.5 . .
N929 C930 C929 179.6(9) . .
C932 C931 H93C 109.5 . .
C932 C931 H93D 109.5 . .
H93C C931 H93D 109.5 . .
C932 C931 H93E 109.5 . .
H93C C931 H93E 109.5 . .
H93D C931 H93E 109.5 . .
N931 C932 C931 177.7(11) . .
C936 C935 H93A 109.5 . .
C936 C935 H93B 109.5 . .
H93A C935 H93B 109.5 . .
C936 C935 H93I 109.5 . .
H93A C935 H93I 109.5 . .
H93B C935 H93I 109.5 . .
N935 C936 C935 154(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 1.863(3) .
Mn1 O11 1.885(3) .
Mn1 N11 1.952(3) .
Mn1 N12 1.979(4) .
Mn1 N81 2.137(4) .
Mn1 Cr1 5.2319(7) .
Mn1 Mn2 6.6334(9) .
Mn1 Mn3 6.7329(10) .
Mn3 O32 1.870(3) .
Mn3 O31 1.901(3) .
Mn3 N31 1.965(4) .
Mn3 N32 1.988(3) .
Mn3 N83 2.232(4) .
Mn3 O33 2.430(3) .
Mn3 Cr1 5.3658(7) .
Mn3 Mn2 6.7344(9) .
Mn2 O22 1.860(3) .
Mn2 O21 1.887(3) .
Mn2 N21 1.962(3) .
Mn2 N22 1.981(4) .
Mn2 N82 2.197(4) .
Mn2 N933 2.629(5) .
Mn2 Cr1 5.3420(7) .
Cr1 C82 2.066(4) .
Cr1 C82 2.066(4) 2_755
Cr1 C81 2.068(5) 2_755
Cr1 C81 2.068(5) .
Cr1 C83 2.084(5) 2_755
Cr1 C83 2.084(5) .
O11 C1 1.308(5) .
O12 C101 1.316(5) .
O21 C3 1.316(5) .
O22 C201 1.307(5) .
O31 C5 1.295(5) .
O32 C301 1.321(5) .
N11 C11 1.311(5) .
N11 C13 1.468(5) .
N12 C17 1.289(6) .
N12 C14 1.510(5) .
N21 C21 1.304(5) .
N21 C23 1.478(5) .
N22 C27 1.293(6) .
N22 C24 1.488(6) .
N31 C31 1.298(5) .
N31 C33 1.473(5) .
N32 C37 1.282(6) .
N32 C34 1.496(6) .
C1 C2 1.420(6) .
C1 C6 1.434(6) .
C2 C3 1.420(6) .
C2 C11 1.454(6) .
C3 C4 1.422(6) .
C4 C5 1.434(6) .
C4 C21 1.447(6) .
C5 C6 1.419(6) .
C6 C31 1.457(6) .
C11 C12 1.508(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.516(6) .
C13 H13B 0.9900 .
C13 H13C 0.9900 .
C14 C16 1.531(7) .
C14 C15 1.533(7) .
C15 H15E 0.9800 .
C15 H15F 0.9800 .
C15 H15K 0.9800 .
C16 H16E 0.9800 .
C16 H16F 0.9800 .
C16 H16G 0.9800 .
C17 C102 1.432(6) .
C17 H17K 0.9500 .
C21 C22 1.513(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.516(7) .
C23 H23I 0.9900 .
C23 H23J 0.9900 .
C24 C25 1.546(6) .
C24 C26 1.546(6) .
C25 H25I 0.9800 .
C25 H25J 0.9800 .
C25 H25K 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C26 H26G 0.9800 .
C27 C202 1.433(6) .
C27 H27B 0.9500 .
C31 C32 1.514(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.540(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.521(7) .
C34 C36 1.528(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C302 1.432(6) .
C37 H37A 0.9500 .
C81 N81 1.151(6) .
C82 N82 1.160(5) .
C83 N83 1.140(6) .
C101 C102 1.420(6) .
C101 C106 1.431(6) .
C102 C103 1.401(6) .
C103 C104 1.384(7) .
C103 H10F 0.9500 .
C104 C105 1.408(7) .
C104 C120 1.545(6) .
C105 C106 1.379(6) .
C105 H10E 0.9500 .
C106 C110 1.544(6) .
C110 C112 1.523(7) .
C110 C111 1.542(6) .
C110 C113 1.544(7) .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
C112 H12F 0.9800 .
C112 H12G 0.9800 .
C112 H12H 0.9800 .
C113 H12I 0.9800 .
C113 H12J 0.9800 .
C113 H12K 0.9800 .
C120 C121 1.471(9) .
C120 C123 1.488(9) .
C120 C122 1.545(9) .
C121 H12L 0.9800 .
C121 H12M 0.9800 .
C121 H12N 0.9800 .
C122 H12R 0.9800 .
C122 H12S 0.9800 .
C122 H12T 0.9800 .
C123 H12O 0.9800 .
C123 H12P 0.9800 .
C123 H12Q 0.9800 .
C201 C202 1.417(6) .
C201 C206 1.431(6) .
C202 C203 1.405(6) .
C203 C204 1.381(7) .
C203 H20D 0.9500 .
C204 C205 1.405(7) .
C204 C220 1.539(7) .
C205 C206 1.374(6) .
C205 H20C 0.9500 .
C206 C210 1.534(7) .
C210 C212 1.542(7) .
C210 C213 1.544(7) .
C210 C211 1.544(7) .
C211 H21U 0.9800 .
C211 H21V 0.9800 .
C211 H21W 0.9800 .
C212 H21I 0.9800 .
C212 H21J 0.9800 .
C212 H21K 0.9800 .
C213 H21F 0.9800 .
C213 H21G 0.9800 .
C213 H21H 0.9800 .
C220 C221 1.510(8) .
C220 C223 1.523(9) .
C220 C222 1.539(8) .
C221 H22G 0.9800 .
C221 H22H 0.9800 .
C221 H22I 0.9800 .
C222 H22M 0.9800 .
C222 H22N 0.9800 .
C222 H22O 0.9800 .
C223 H22P 0.9800 .
C223 H22Q 0.9800 .
C223 H22R 0.9800 .
C301 C306 1.419(6) .
C301 C302 1.423(6) .
C302 C303 1.409(6) .
C303 C304 1.363(6) .
C303 H30B 0.9500 .
C304 C305 1.412(6) .
C304 C320 1.539(6) .
C305 C306 1.381(6) .
C305 H30A 0.9500 .
C306 C310 1.543(6) .
C310 C311 1.530(7) .
C310 C313 1.541(7) .
C310 C312 1.546(7) .
C311 H31G 0.9800 .
C311 H31H 0.9800 .
C311 H31I 0.9800 .
C312 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C313 H31A 0.9800 .
C313 H31B 0.9800 .
C313 H31C 0.9800 .
C320 C322 1.531(7) .
C320 C323 1.533(7) .
C320 C321 1.542(7) .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C321 H32F 0.9800 .
C322 H32G 0.9800 .
C322 H32H 0.9800 .
C322 H32I 0.9800 .
C323 H32J 0.9800 .
C323 H32K 0.9800 .
C323 H32L 0.9800 .
N933 C934 1.144(7) .
C933 C934 1.467(8) .
C933 H93F 0.9800 .
C933 H93G 0.9800 .
C933 H93H 0.9800 .
Mn4 O42 1.864(3) .
Mn4 O41 1.903(3) .
Mn4 N41 1.967(4) .
Mn4 N42 1.979(4) .
Mn4 N84 2.204(4) .
Mn4 N441 2.547(5) .
Mn4 Cr2 5.3380(7) .
Mn4 Mn6 6.6443(9) .
Mn4 Mn5 6.7606(10) .
Mn5 O52 1.861(3) .
Mn5 O51 1.902(3) .
Mn5 N51 1.964(4) .
Mn5 N52 1.987(4) .
Mn5 N85 2.221(4) .
Mn5 N551 2.541(5) .
Mn5 Cr2 5.3641(7) .
Mn5 Mn6 6.6862(10) .
Mn6 O62 1.849(3) .
Mn6 O61 1.893(3) .
Mn6 N61 1.951(4) .
Mn6 N62 1.975(3) .
Mn6 N86 2.124(4) .
Mn6 Cr2 5.2163(7) .
Cr2 C86 2.061(5) 2_766
Cr2 C86 2.062(5) .
Cr2 C85 2.085(5) 2_766
Cr2 C85 2.085(5) .
Cr2 C84 2.092(5) 2_766
Cr2 C84 2.092(5) .
O41 C71 1.314(5) .
O42 C401 1.321(5) .
O51 C73 1.301(5) .
O52 C501 1.315(6) .
O61 C75 1.317(5) .
O62 C601 1.327(5) .
N41 C41 1.306(6) .
N41 C43 1.470(6) .
N42 C47 1.294(5) .
N42 C44 1.506(6) .
N51 C51 1.296(6) .
N51 C53 1.475(5) .
N52 C57 1.284(6) .
N52 C54 1.506(5) .
N61 C61 1.310(5) .
N61 C63 1.476(5) .
N62 C67 1.300(6) .
N62 C64 1.498(6) .
C41 C76 1.443(6) .
C41 C42 1.521(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.525(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.526(6) .
C44 C46 1.535(7) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C402 1.436(6) .
C47 H47A 0.9500 .
C51 C72 1.458(6) .
C51 C52 1.524(6) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.522(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C56 1.520(7) .
C54 C55 1.536(7) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C502 1.446(6) .
C57 H57A 0.9500 .
C61 C74 1.474(6) .
C61 C62 1.506(6) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.530(6) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.530(6) .
C64 C66 1.536(6) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C602 1.423(6) .
C67 H67A 0.9500 .
C71 C72 1.414(6) .
C71 C76 1.417(6) .
C72 C73 1.431(6) .
C73 C74 1.431(6) .
C74 C75 1.407(6) .
C75 C76 1.438(6) .
C84 N84 1.137(6) .
C85 N85 1.146(6) .
C86 N86 1.145(6) .
C401 C402 1.412(6) .
C401 C406 1.427(6) .
C402 C403 1.415(6) .
C403 C404 1.364(6) .
C403 H40B 0.9500 .
C404 C405 1.393(6) .
C404 C420 1.547(6) .
C405 C406 1.395(6) .
C405 H40A 0.9500 .
C406 C410 1.527(6) .
C410 C413 1.527(7) .
C410 C412 1.541(7) .
C410 C411 1.558(6) .
C411 H41A 0.9800 .
C411 H41B 0.9800 .
C411 H41C 0.9800 .
C412 H41D 0.9800 .
C412 H41E 0.9800 .
C412 H41F 0.9800 .
C413 H41G 0.9800 .
C413 H41H 0.9800 .
C413 H41I 0.9800 .
C420 C423 1.522(7) .
C420 C422 1.522(7) .
C420 C421 1.543(7) .
C421 H42J 0.9800 .
C421 H42K 0.9800 .
C421 H42L 0.9800 .
C422 H42D 0.9800 .
C422 H42E 0.9800 .
C422 H42F 0.9800 .
C423 H42G 0.9800 .
C423 H42H 0.9800 .
C423 H42I 0.9800 .
N441 C441 1.121(7) .
C441 C442 1.454(8) .
C442 H44A 0.9800 .
C442 H44B 0.9800 .
C442 H44C 0.9800 .
C501 C502 1.409(6) .
C501 C506 1.429(6) .
C502 C503 1.402(7) .
C503 C504 1.385(7) .
C503 H50B 0.9500 .
C504 C505 1.411(7) .
C504 C520 1.529(7) .
C505 C506 1.383(7) .
C505 H50A 0.9500 .
C506 C510 1.545(7) .
C510 C512 1.526(7) .
C510 C511 1.542(8) .
C510 C513 1.552(7) .
C511 H51G 0.9800 .
C511 H51H 0.9800 .
C511 H51I 0.9800 .
C512 H51A 0.9800 .
C512 H51B 0.9800 .
C512 H51C 0.9800 .
C513 H51D 0.9800 .
C513 H51E 0.9800 .
C513 H51F 0.9800 .
C520 C523 1.489(9) .
C520 C521 1.516(9) .
C520 C522 1.559(9) .
C521 H52D 0.9800 .
C521 H52E 0.9800 .
C521 H52F 0.9800 .
C522 H52G 0.9800 .
C522 H52H 0.9800 .
C522 H52I 0.9800 .
C523 H52J 0.9800 .
C523 H52K 0.9800 .
C523 H52L 0.9800 .
N551 C551 1.128(6) .
C551 C552 1.454(8) .
C552 H55D 0.9800 .
C552 H55E 0.9800 .
C552 H55F 0.9800 .
C601 C606 1.413(6) .
C601 C602 1.426(6) .
C602 C603 1.409(6) .
C603 C604 1.367(7) .
C603 H60A 0.9500 .
C604 C605 1.406(6) .
C604 C620 1.541(6) .
C605 C606 1.388(6) .
C605 H60B 0.9500 .
C606 C610 1.544(6) .
C610 C613 1.517(7) .
C610 C612 1.535(7) .
C610 C611 1.547(7) .
C611 H61A 0.9800 .
C611 H61B 0.9800 .
C611 H61C 0.9800 .
C612 H61D 0.9800 .
C612 H61E 0.9800 .
C612 H61F 0.9800 .
C613 H61G 0.9800 .
C613 H61H 0.9800 .
C613 H61I 0.9800 .
C620 C623 1.499(8) .
C620 C621 1.518(8) .
C620 C622 1.529(8) .
C621 H62D 0.9800 .
C621 H62E 0.9800 .
C621 H62F 0.9800 .
C622 H62G 0.9800 .
C622 H62H 0.9800 .
C622 H62I 0.9800 .
C623 H62J 0.9800 .
C623 H62K 0.9800 .
C623 H62L 0.9800 .
B1 C819 1.649(7) .
B1 C813 1.652(7) .
B1 C807 1.657(7) .
B1 C801 1.659(7) .
C801 C806 1.380(7) .
C801 C802 1.411(7) .
C802 C803 1.374(8) .
C802 H80D 0.9500 .
C803 C804 1.368(9) .
C803 H80C 0.9500 .
C804 C805 1.394(9) .
C804 H80G 0.9500 .
C805 C806 1.387(8) .
C805 H80E 0.9500 .
C806 H80B 0.9500 .
C807 C812 1.388(7) .
C807 C808 1.401(7) .
C808 C809 1.381(7) .
C808 H80A 0.9500 .
C809 C810 1.371(8) .
C809 H80F 0.9500 .
C810 C811 1.380(8) .
C810 H81E 0.9500 .
C811 C812 1.394(7) .
C811 H81D 0.9500 .
C812 H81C 0.9500 .
C813 C814 1.389(7) .
C813 C818 1.393(7) .
C814 C815 1.401(7) .
C814 H81A 0.9500 .
C815 C816 1.370(8) .
C815 H81H 0.9500 .
C816 C817 1.363(9) .
C816 H81G 0.9500 .
C817 C818 1.401(7) .
C817 H81F 0.9500 .
C818 H81B 0.9500 .
C819 C820 1.393(7) .
C819 C824 1.408(7) .
C820 C821 1.372(7) .
C820 H82A 0.9500 .
C821 C822 1.392(8) .
C821 H82D 0.9500 .
C822 C823 1.379(8) .
C822 H82E 0.9500 .
C823 C824 1.383(8) .
C823 H82C 0.9500 .
C824 H82B 0.9500 .
B2 C825 1.630(7) .
B2 C837 1.644(7) .
B2 C843 1.651(7) .
B2 C831 1.655(7) .
C825 C826 1.401(7) .
C825 C830 1.407(7) .
C826 C827 1.380(7) .
C826 H82F 0.9500 .
C827 C828 1.385(8) .
C827 H82G 0.9500 .
C828 C829 1.383(8) .
C828 H82I 0.9500 .
C829 C830 1.385(8) .
C829 H82H 0.9500 .
C830 H83D 0.9500 .
C831 C836 1.398(7) .
C831 C832 1.403(7) .
C832 C833 1.401(7) .
C832 H83B 0.9500 .
C833 C834 1.368(8) .
C833 H83H 0.9500 .
C834 C835 1.380(8) .
C834 H83F 0.9500 .
C835 C836 1.388(7) .
C835 H83G 0.9500 .
C836 H83A 0.9500 .
C837 C838 1.403(7) .
C837 C842 1.412(7) .
C838 C839 1.396(8) .
C838 H83C 0.9500 .
C839 C840 1.379(9) .
C839 H83E 0.9500 .
C840 C841 1.368(9) .
C840 H84E 0.9500 .
C841 C842 1.385(7) .
C841 H84G 0.9500 .
C842 H84C 0.9500 .
C843 C844 1.392(7) .
C843 C848 1.402(7) .
C844 C845 1.394(7) .
C844 H84A 0.9500 .
C845 C846 1.392(8) .
C845 H84F 0.9500 .
C846 C847 1.370(8) .
C846 H84D 0.9500 .
C847 C848 1.388(7) .
C847 H84H 0.9500 .
C848 H84B 0.9500 .
B3 C849 1.636(8) .
B3 C867 1.643(9) .
B3 C861 1.643(8) .
B3 C855 1.657(9) .
C849 C850 1.386(9) .
C849 C854 1.393(8) .
C850 C851 1.368(9) .
C850 H85D 0.9500 .
C851 C852 1.379(10) .
C851 H85I 0.9500 .
C852 C853 1.352(11) .
C852 H85H 0.9500 .
C853 C854 1.382(9) .
C853 H85G 0.9500 .
C854 H85A 0.9500 .
C855 C860 1.390(8) .
C855 C856 1.419(9) .
C856 C857 1.380(9) .
C856 H85B 0.9500 .
C857 C858 1.353(10) .
C857 H85E 0.9500 .
C858 C859 1.385(11) .
C858 H85C 0.9500 .
C859 C860 1.384(9) .
C859 H85F 0.9500 .
C860 H86D 0.9500 .
C861 C866 1.381(7) .
C861 C862 1.412(8) .
C862 C863 1.409(9) .
C862 H86E 0.9500 .
C863 C864 1.352(9) .
C863 H86G 0.9500 .
C864 C865 1.387(9) .
C864 H86F 0.9500 .
C865 C866 1.390(8) .
C865 H86C 0.9500 .
C866 H86B 0.9500 .
C867 C868 1.386(8) .
C867 C872 1.402(8) .
C868 C869 1.365(9) .
C868 H86I 0.9500 .
C869 C870 1.394(9) .
C869 H86H 0.9500 .
C870 C871 1.360(9) .
C870 H87C 0.9500 .
C871 C872 1.387(9) .
C871 H87B 0.9500 .
C872 H87A 0.9500 .
N901 C902 1.149(8) .
C901 C902 1.463(9) .
C901 H90A 0.9800 .
C901 H90B 0.9800 .
C901 H90C 0.9800 .
N903 C904 1.153(9) .
C903 C904 1.420(10) .
C903 H90D 0.9800 .
C903 H90E 0.9800 .
C903 H90F 0.9800 .
N905 C906 1.133(8) .
C905 C906 1.441(9) .
C905 H90G 0.9800 .
C905 H90H 0.9800 .
C905 H90I 0.9800 .
N907 C908 1.150(8) .
C907 C908 1.457(9) .
C907 H90J 0.9800 .
C907 H90K 0.9800 .
C907 H90L 0.9800 .
N909 C910 1.106(8) .
C909 C910 1.444(9) .
C909 H90M 0.9800 .
C909 H90N 0.9800 .
C909 H90O 0.9800 .
N911 C912 1.128(9) .
C911 C912 1.447(10) .
C911 H91A 0.9800 .
C911 H91B 0.9800 .
C911 H91C 0.9800 .
N913 C914 1.124(7) .
C913 C914 1.435(8) .
C913 H91D 0.9800 .
C913 H91E 0.9800 .
C913 H91F 0.9800 .
N915 C916 1.131(6) .
C915 C916 1.436(7) .
C915 H91G 0.9800 .
C915 H91H 0.9800 .
C915 H91I 0.9800 .
N917 C918 1.136(7) .
C917 C918 1.444(8) .
C917 H91J 0.9800 .
C917 H91K 0.9800 .
C917 H91L 0.9800 .
N919 C920 1.150(10) .
C919 C920 1.394(10) .
C919 H91M 0.9800 .
C919 H91N 0.9800 .
C919 H91O 0.9800 .
N921 C922 1.136(10) .
C921 C922 1.449(11) .
C921 H92A 0.9800 .
C921 H92B 0.9800 .
C921 H92C 0.9800 .
N923 C924 1.179(12) .
C923 C924 1.468(11) .
C923 H92D 0.9800 .
C923 H92E 0.9800 .
C923 H92F 0.9800 .
N925 C926 1.159(10) .
C925 C926 1.450(11) .
C925 H92G 0.9800 .
C925 H92H 0.9800 .
C925 H92I 0.9800 .
N927 C928 1.105(13) .
C927 C928 1.397(13) .
C927 H92J 0.9800 .
C927 H92K 0.9800 .
C927 H92L 0.9800 .
N929 C930 1.129(7) .
C929 C930 1.446(8) .
C929 H92M 0.9800 .
C929 H92N 0.9800 .
C929 H92O 0.9800 .
N931 C932 1.125(8) .
C931 C932 1.477(9) .
C931 H93C 0.9800 .
C931 H93D 0.9800 .
C931 H93E 0.9800 .
N935 C936 1.122(14) .
C935 C936 1.433(15) .
C935 H93A 0.9800 .
C935 H93B 0.9800 .
C935 H93I 0.9800 .
