#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002163.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_7002163
loop_
_publ_author_name
'Viciano-Chumillas, Marta'
'Tanase, Stefania'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Jos de Jongh, L.'
'Reedijk, Jan'
_publ_section_title
;
 Manganese(iii) compounds with phenol--pyrazole based-ligands: impact
 of the co-ligand and the carboxylate ligand on the trinuclear core
 [Mn3(μ3-O)(phpzR)3(O2CR′)n]1−n
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7445
_journal_page_last               7453
_journal_paper_doi               10.1039/b905396d
_journal_year                    2009
_chemical_formula_sum            'C75 H75 Mn3 N7 O8'
_chemical_formula_weight         1367.24
_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                101.53(2)
_cell_angle_beta                 100.39(2)
_cell_angle_gamma                109.06(2)
_cell_formula_units_Z            2
_cell_length_a                   13.805(2)
_cell_length_b                   16.257(2)
_cell_length_c                   16.495(2)
_cell_measurement_reflns_used    58112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.62
_cell_volume                     3305.6(10)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω-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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58112
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         12936
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+3.5789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                10165
_reflns_number_total             12936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905396d.txt
_cod_data_source_block           mvc280n
_cod_original_cell_volume        3305.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.31191(3) 0.38367(2) 0.19674(2) 0.01543(9) Uani 1 1 d . . .
Mn2 Mn 0.24496(3) 0.19187(2) 0.04118(2) 0.01554(9) Uani 1 1 d . . .
Mn3 Mn 0.40223(3) 0.23102(2) 0.22858(2) 0.01585(9) Uani 1 1 d . . .
O1 O 0.31713(12) 0.27024(10) 0.15326(10) 0.0164(3) Uani 1 1 d . . .
N11 N 0.49173(15) 0.35828(13) 0.29098(13) 0.0170(4) Uani 1 1 d . . .
N12 N 0.46405(15) 0.42769(13) 0.27278(13) 0.0186(4) Uani 1 1 d . . .
C13 C 0.53155(19) 0.50471(16) 0.33478(17) 0.0222(5) Uani 1 1 d . . .
C14 C 0.53001(19) 0.59544(16) 0.33730(18) 0.0254(6) Uani 1 1 d . . .
C15 C 0.5512(2) 0.63512(19) 0.2726(2) 0.0364(7) Uani 1 1 d . . .
H15A H 0.5626 0.6021 0.2233 0.044 Uiso 1 1 calc R . .
C16 C 0.5561(3) 0.7226(2) 0.2790(2) 0.0476(8) Uani 1 1 d . . .
H16A H 0.5716 0.7495 0.2345 0.057 Uiso 1 1 calc R . .
C17 C 0.5385(3) 0.7707(2) 0.3500(2) 0.0470(9) Uani 1 1 d . . .
H17A H 0.5416 0.8307 0.3542 0.056 Uiso 1 1 calc R . .
C18 C 0.5165(2) 0.7316(2) 0.4144(2) 0.0440(8) Uani 1 1 d . . .
H18A H 0.5037 0.7645 0.4631 0.053 Uiso 1 1 calc R . .
C19 C 0.5128(2) 0.64473(18) 0.4085(2) 0.0353(7) Uani 1 1 d . . .
H19A H 0.4984 0.6184 0.4536 0.042 Uiso 1 1 calc R . .
C110 C 0.6014(2) 0.48464(17) 0.39185(18) 0.0274(6) Uani 1 1 d . . .
H11A H 0.6564 0.5259 0.4405 0.033 Uiso 1 1 calc R . .
C111 C 0.57409(19) 0.39141(16) 0.36304(16) 0.0205(5) Uani 1 1 d . . .
C112 C 0.61887(19) 0.33323(17) 0.40047(16) 0.0218(5) Uani 1 1 d . . .
C113 C 0.7078(2) 0.3721(2) 0.47248(18) 0.0312(6) Uani 1 1 d . . .
H11B H 0.7375 0.4361 0.4957 0.037 Uiso 1 1 calc R . .
C114 C 0.7532(2) 0.3202(2) 0.51064(19) 0.0357(7) Uani 1 1 d . . .
H11C H 0.8142 0.3482 0.5584 0.043 Uiso 1 1 calc R . .
C115 C 0.7085(2) 0.2269(2) 0.47812(18) 0.0313(6) Uani 1 1 d . . .
H11D H 0.7383 0.1904 0.5041 0.038 Uiso 1 1 calc R . .
C116 C 0.6202(2) 0.18627(18) 0.40772(17) 0.0255(6) Uani 1 1 d . . .
H11E H 0.5899 0.1221 0.3868 0.031 Uiso 1 1 calc R . .
C117 C 0.57450(19) 0.23794(17) 0.36640(15) 0.0196(5) Uani 1 1 d . . .
O118 O 0.49348(13) 0.19381(11) 0.29599(11) 0.0221(4) Uani 1 1 d . . .
N21 N 0.24044(15) 0.08925(13) 0.08754(12) 0.0162(4) Uani 1 1 d . . .
N22 N 0.29946(15) 0.10072(13) 0.16907(13) 0.0169(4) Uani 1 1 d . . .
C23 C 0.27089(19) 0.01837(16) 0.18396(16) 0.0189(5) Uani 1 1 d . . .
C24 C 0.30961(19) -0.00006(16) 0.26554(17) 0.0225(5) Uani 1 1 d . . .
C25 C 0.3250(2) 0.05781(18) 0.34503(18) 0.0323(6) Uani 1 1 d . . .
H25A H 0.3153 0.1135 0.3484 0.039 Uiso 1 1 calc R . .
C26 C 0.3548(3) 0.0346(2) 0.4200(2) 0.0450(8) Uani 1 1 d . . .
H26A H 0.3655 0.0747 0.4743 0.054 Uiso 1 1 calc R . .
C27 C 0.3686(3) -0.0462(2) 0.4160(2) 0.0471(9) Uani 1 1 d . . .
H27A H 0.3897 -0.0614 0.4673 0.056 Uiso 1 1 calc R . .
C28 C 0.3520(2) -0.1049(2) 0.3375(2) 0.0415(8) Uani 1 1 d . . .
H28A H 0.3605 -0.1611 0.3345 0.050 Uiso 1 1 calc R . .
C29 C 0.3229(2) -0.08193(18) 0.2625(2) 0.0310(6) Uani 1 1 d . . .
H29A H 0.3119 -0.1225 0.2086 0.037 Uiso 1 1 calc R . .
C210 C 0.19394(19) -0.04562(16) 0.11162(16) 0.0193(5) Uani 1 1 d . . .
H21A H 0.1609 -0.1088 0.1045 0.023 Uiso 1 1 calc R . .
C211 C 0.17508(18) 0.00099(15) 0.05199(15) 0.0157(5) Uani 1 1 d . . .
C212 C 0.09767(18) -0.03143(15) -0.03214(15) 0.0156(5) Uani 1 1 d . . .
C213 C 0.02268(18) -0.12090(16) -0.06162(16) 0.0196(5) Uani 1 1 d . . .
H21B H 0.0232 -0.1606 -0.0265 0.023 Uiso 1 1 calc R . .
C214 C -0.05190(19) -0.15282(17) -0.14043(17) 0.0243(6) Uani 1 1 d . . .
H21C H -0.1007 -0.2140 -0.1592 0.029 Uiso 1 1 calc R . .
C215 C -0.05533(19) -0.09520(17) -0.19211(17) 0.0227(5) Uani 1 1 d . . .
H21D H -0.1068 -0.1168 -0.2460 0.027 Uiso 1 1 calc R . .
C216 C 0.01601(19) -0.00696(17) -0.16483(16) 0.0213(5) Uani 1 1 d . . .
H21E H 0.0131 0.0323 -0.2000 0.026 Uiso 1 1 calc R . .
C217 C 0.09394(18) 0.02615(15) -0.08495(15) 0.0176(5) Uani 1 1 d . . .
O218 O 0.16282(14) 0.11154(11) -0.06322(11) 0.0257(4) Uani 1 1 d . . .
N31 N 0.19729(15) 0.35155(13) 0.09028(13) 0.0177(4) Uani 1 1 d . . .
N32 N 0.18499(15) 0.28718(12) 0.01678(12) 0.0166(4) Uani 1 1 d . . .
C33 C 0.11011(19) 0.29158(16) -0.04729(16) 0.0187(5) Uani 1 1 d . . .
C34 C 0.08524(19) 0.24191(16) -0.13826(15) 0.0195(5) Uani 1 1 d . . .
C35 C 0.1644(2) 0.22799(17) -0.17298(17) 0.0243(6) Uani 1 1 d . . .
H35A H 0.2349 0.2487 -0.1378 0.029 Uiso 1 1 calc R . .
C36 C 0.1403(2) 0.18367(19) -0.25941(18) 0.0315(6) Uani 1 1 d . . .
H36A H 0.1949 0.1743 -0.2831 0.038 Uiso 1 1 calc R . .
C37 C 0.0373(2) 0.15268(19) -0.31217(18) 0.0346(7) Uani 1 1 d . . .
H37A H 0.0219 0.1216 -0.3710 0.042 Uiso 1 1 calc R . .
C38 C -0.0416(2) 0.16705(18) -0.27901(17) 0.0307(6) Uani 1 1 d . . .
H38A H -0.1120 0.1465 -0.3145 0.037 Uiso 1 1 calc R . .
C39 C -0.0174(2) 0.21223(16) -0.19256(17) 0.0238(5) Uani 1 1 d . . .
H39A H -0.0718 0.2233 -0.1697 0.029 Uiso 1 1 calc R . .
C310 C 0.07310(19) 0.35705(16) -0.01361(16) 0.0207(5) Uani 1 1 d . . .
H31A H 0.0194 0.3732 -0.0430 0.025 Uiso 1 1 calc R . .
C311 C 0.13117(18) 0.39443(16) 0.07252(16) 0.0187(5) Uani 1 1 d . . .
C312 C 0.1328(2) 0.47055(16) 0.13780(16) 0.0202(5) Uani 1 1 d . . .
C313 C 0.0464(2) 0.49790(18) 0.12869(17) 0.0255(6) Uani 1 1 d . . .
H31B H -0.0152 0.4643 0.0823 0.031 Uiso 1 1 calc R . .
C314 C 0.0504(2) 0.57373(19) 0.18692(18) 0.0310(6) Uani 1 1 d . . .
H31C H -0.0088 0.5917 0.1811 0.037 Uiso 1 1 calc R . .
C315 C 0.1414(2) 0.62386(19) 0.25415(18) 0.0333(7) Uani 1 1 d . . .
H31D H 0.1444 0.6770 0.2928 0.040 Uiso 1 1 calc R . .
C316 C 0.2271(2) 0.59764(18) 0.26553(18) 0.0297(6) Uani 1 1 d . . .
H31E H 0.2882 0.6321 0.3121 0.036 Uiso 1 1 calc R . .
C317 C 0.2236(2) 0.51992(16) 0.20802(16) 0.0216(5) Uani 1 1 d . . .
O318 O 0.30983(13) 0.49850(11) 0.22088(11) 0.0226(4) Uani 1 1 d . . .
C41 C 0.5434(2) 0.35677(18) 0.05710(18) 0.0261(6) Uani 1 1 d . . .
C42 C 0.6213(2) 0.41989(18) 0.1293(2) 0.0334(7) Uani 1 1 d . . .
H42A H 0.6310 0.4059 0.1827 0.040 Uiso 1 1 calc R . .
C43 C 0.6844(3) 0.5032(2) 0.1224(3) 0.0480(9) Uani 1 1 d . . .
H43A H 0.7368 0.5470 0.1712 0.058 Uiso 1 1 calc R . .
C44 C 0.6699(3) 0.5215(2) 0.0437(3) 0.0560(10) Uani 1 1 d . . .
H44A H 0.7129 0.5784 0.0390 0.067 Uiso 1 1 calc R . .
C45 C 0.5943(3) 0.4591(2) -0.0279(3) 0.0536(9) Uani 1 1 d . . .
H45A H 0.5869 0.4722 -0.0818 0.064 Uiso 1 1 calc R . .
C46 C 0.5297(2) 0.3773(2) -0.0209(2) 0.0392(7) Uani 1 1 d . . .
H46A H 0.4756 0.3349 -0.0695 0.047 Uiso 1 1 calc R . .
C47 C 0.47098(19) 0.26952(16) 0.06502(17) 0.0214(5) Uani 1 1 d . . .
O48 O 0.38342(14) 0.22921(12) 0.00587(12) 0.0270(4) Uani 1 1 d . . .
O49 O 0.49832(13) 0.24230(12) 0.12847(12) 0.0245(4) Uani 1 1 d . . .
C51 C 0.2049(2) 0.29277(17) 0.40624(16) 0.0231(5) Uani 1 1 d . . .
C52 C 0.1415(2) 0.3419(2) 0.41839(19) 0.0354(7) Uani 1 1 d . . .
H52A H 0.1303 0.3773 0.3809 0.043 Uiso 1 1 calc R . .
C53 C 0.0948(3) 0.3394(3) 0.4848(2) 0.0527(9) Uani 1 1 d . . .
H53A H 0.0507 0.3727 0.4933 0.063 Uiso 1 1 calc R . .
C54 C 0.1117(3) 0.2884(3) 0.5397(2) 0.0551(10) Uani 1 1 d . . .
H54A H 0.0785 0.2865 0.5853 0.066 Uiso 1 1 calc R . .
C55 C 0.1756(3) 0.2407(2) 0.5288(2) 0.0470(9) Uani 1 1 d . . .
H55A H 0.1881 0.2067 0.5673 0.056 Uiso 1 1 calc R . .
C56 C 0.2216(2) 0.2423(2) 0.46175(18) 0.0336(7) Uani 1 1 d . . .
H56A H 0.2653 0.2085 0.4534 0.040 Uiso 1 1 calc R . .
C57 C 0.25587(18) 0.29610(16) 0.33447(16) 0.0190(5) Uani 1 1 d . . .
O58 O 0.30807(13) 0.24673(11) 0.32265(11) 0.0222(4) Uani 1 1 d . . .
O59 O 0.24120(13) 0.34834(11) 0.28976(11) 0.0219(4) Uani 1 1 d . . .
N1 N 0.7715(2) 0.19172(19) 0.20045(17) 0.0412(7) Uani 1 1 d . A 1
C61 C 0.8442(3) 0.1502(2) 0.2430(2) 0.0393(8) Uani 1 1 d . A 1
H61A H 0.8381 0.0951 0.2005 0.047 Uiso 1 1 calc R A 1
H61B H 0.9185 0.1937 0.2574 0.047 Uiso 1 1 calc R A 1
C62 C 0.8235(3) 0.1249(3) 0.3231(2) 0.0480(9) Uani 1 1 d . A 1
H62A H 0.7483 0.0840 0.3107 0.058 Uiso 1 1 calc R A 1
H62B H 0.8355 0.1803 0.3682 0.058 Uiso 1 1 calc R A 1
C63 C 0.8950(3) 0.0784(3) 0.3561(2) 0.0489(9) Uani 1 1 d . A 1
H63A H 0.8865 0.0255 0.3096 0.059 Uiso 1 1 calc R A 1
H63B H 0.9700 0.1209 0.3720 0.059 Uiso 1 1 calc R A 1
C64 C 0.8708(4) 0.0470(3) 0.4332(3) 0.0677(12) Uani 1 1 d . A 1
H64A H 0.9189 0.0175 0.4520 0.101 Uiso 1 1 calc R A 1
H64B H 0.7971 0.0038 0.4176 0.101 Uiso 1 1 calc R A 1
H64C H 0.8807 0.0993 0.4800 0.101 Uiso 1 1 calc R A 1
C71 C 0.8040(2) 0.2077(2) 0.1207(2) 0.0386(8) Uani 1 1 d . A 1
H71A H 0.8528 0.1846 0.1004 0.046 Uiso 1 1 calc R A 1
C72 C 0.7548(3) 0.2627(2) 0.0743(2) 0.0398(8) Uani 1 1 d . A 1
H72A H 0.6763 0.2346 0.0602 0.048 Uiso 1 1 calc R A 1
H72B H 0.7779 0.3251 0.1118 0.048 Uiso 1 1 calc R A 1
C73 C 0.7899(3) 0.2651(2) -0.0069(2) 0.0431(8) Uani 1 1 d . A 1
H73A H 0.7620 0.2026 -0.0451 0.052 Uiso 1 1 calc R A 1
H73B H 0.8685 0.2872 0.0078 0.052 Uiso 1 1 calc R A 1
C74 C 0.7541(3) 0.3245(3) -0.0557(2) 0.0524(9) Uani 1 1 d . A 1
H74A H 0.7814 0.3236 -0.1067 0.079 Uiso 1 1 calc R A 1
H74B H 0.7816 0.3867 -0.0187 0.079 Uiso 1 1 calc R A 1
H74C H 0.6763 0.3014 -0.0734 0.079 Uiso 1 1 calc R A 1
C81 C 0.6557(3) 0.1278(3) 0.1760(3) 0.0635(12) Uani 1 1 d DU A 1
H81A H 0.6107 0.1603 0.1564 0.076 Uiso 1 1 calc R A 1
H81B H 0.6382 0.1124 0.2281 0.076 Uiso 1 1 calc R A 1
C82 C 0.625(2) 0.0368(10) 0.1039(11) 0.068(5) Uani 0.50 1 d PDU A 1
H82A H 0.6882 0.0194 0.1103 0.082 Uiso 0.50 1 calc PR A 1
H82B H 0.6138 0.0503 0.0478 0.082 Uiso 0.50 1 calc PR A 1
C83 C 0.5261(7) -0.0493(6) 0.0987(7) 0.055(2) Uani 0.50 1 d P A 1
H83A H 0.4636 -0.0319 0.0981 0.066 Uiso 0.50 1 calc PR A 1
H83B H 0.5101 -0.0959 0.0441 0.066 Uiso 0.50 1 calc PR A 1
C84 C 0.5434(7) -0.0907(6) 0.1745(7) 0.076(3) Uani 0.50 1 d P A 1
H84A H 0.4783 -0.1417 0.1694 0.113 Uiso 0.50 1 calc PR A 1
H84B H 0.5611 -0.0445 0.2289 0.113 Uiso 0.50 1 calc PR A 1
H84C H 0.6018 -0.1122 0.1730 0.113 Uiso 0.50 1 calc PR A 1
C91 C 0.7812(3) 0.2787(3) 0.2604(2) 0.0592(11) Uani 1 1 d . A 1
H91A H 0.7322 0.3030 0.2309 0.071 Uiso 1 1 calc R A 1
H91B H 0.7574 0.2650 0.3110 0.071 Uiso 1 1 calc R A 1
C92 C 0.8911(4) 0.3512(3) 0.2911(3) 0.0675(12) Uani 1 1 d . A 1
H92A H 0.9130 0.3605 0.2386 0.081 Uiso 1 1 calc R A 1
H92B H 0.9374 0.3237 0.3188 0.081 Uiso 1 1 calc R A 1
C93 C 0.9263(11) 0.4534(9) 0.3557(7) 0.068(3) Uani 0.50 1 d P A 1
H93A H 0.9168 0.4495 0.4131 0.082 Uiso 0.50 1 calc PR A 1
H93B H 1.0020 0.4894 0.3622 0.082 Uiso 0.50 1 calc PR A 1
C94 C 0.8562(8) 0.4972(6) 0.3161(6) 0.083(3) Uani 0.50 1 d P A 1
H94A H 0.8839 0.5619 0.3464 0.124 Uiso 0.50 1 calc PR A 1
H94B H 0.7838 0.4683 0.3207 0.124 Uiso 0.50 1 calc PR A 1
H94C H 0.8554 0.4897 0.2555 0.124 Uiso 0.50 1 calc PR A 1
C82A C 0.633(2) 0.0341(11) 0.1277(12) 0.075(5) Uani 0.50 1 d PDU B 2
H82C H 0.6765 0.0078 0.1557 0.089 Uiso 0.50 1 d P C 2
H82D H 0.6360 0.0290 0.0699 0.089 Uiso 0.50 1 d P D 2
C83A C 0.5185(7) -0.0057(8) 0.1335(7) 0.082(3) Uani 0.50 1 d P B 2
H83C H 0.5152 0.0044 0.1940 0.099 Uiso 0.50 1 calc PR B 2
H83D H 0.4730 0.0207 0.1031 0.099 Uiso 0.50 1 calc PR B 2
C84A C 0.4867(10) -0.1020(8) 0.0914(10) 0.110(4) Uani 0.50 1 d PU B 2
H84D H 0.4119 -0.1339 0.0886 0.165 Uiso 0.50 1 calc PR B 2
H84E H 0.5310 -0.1269 0.1241 0.165 Uiso 0.50 1 calc PR B 2
H84F H 0.4958 -0.1097 0.0331 0.165 Uiso 0.50 1 calc PR B 2
C93A C 0.8747(7) 0.4351(6) 0.3226(6) 0.0395(18) Uani 0.50 1 d P E 2
H93D H 0.8298 0.4277 0.3614 0.047 Uiso 0.50 1 d P F 2
H93E H 0.8409 0.4520 0.2757 0.047 Uiso 0.50 1 d P G 2
C94A C 0.9870(6) 0.5073(5) 0.3687(5) 0.0414(17) Uani 0.50 1 d P E 2
H94D H 0.9844 0.5679 0.3771 0.062 Uiso 0.50 1 calc PR E 2
H94E H 1.0359 0.5015 0.3337 0.062 Uiso 0.50 1 calc PR E 2
H94F H 1.0119 0.4984 0.4246 0.062 Uiso 0.50 1 calc PR E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O318 Mn1 O1 169.72(8) . . ?
O318 Mn1 N31 87.92(8) . . ?
O1 Mn1 N31 85.93(8) . . ?
O318 Mn1 O59 94.46(8) . . ?
O1 Mn1 O59 95.25(7) . . ?
N31 Mn1 O59 107.59(8) . . ?
O318 Mn1 N12 92.55(8) . . ?
O1 Mn1 N12 90.00(8) . . ?
N31 Mn1 N12 157.50(8) . . ?
O59 Mn1 N12 94.80(8) . . ?
O318 Mn1 Mn3 154.47(6) . . ?
O1 Mn1 Mn3 31.95(5) . . ?
N31 Mn1 Mn3 117.46(6) . . ?
O59 Mn1 Mn3 80.99(5) . . ?
N12 Mn1 Mn3 63.09(6) . . ?
O218 Mn2 O1 174.03(8) . . ?
O218 Mn2 N21 89.20(8) . . ?
O1 Mn2 N21 88.45(8) . . ?
O218 Mn2 O48 95.92(8) . . ?
O1 Mn2 O48 90.00(7) . . ?
N21 Mn2 O48 105.74(8) . . ?
O218 Mn2 N32 91.24(8) . . ?
O1 Mn2 N32 88.18(7) . . ?
N21 Mn2 N32 151.21(8) . . ?
O48 Mn2 N32 102.84(8) . . ?
O118 Mn3 O1 174.96(7) . . ?
O118 Mn3 N11 89.60(8) . . ?
O1 Mn3 N11 89.96(8) . . ?
O118 Mn3 N22 92.21(8) . . ?
O1 Mn3 N22 88.64(7) . . ?
N11 Mn3 N22 174.92(8) . . ?
O118 Mn3 O58 95.40(7) . . ?
O1 Mn3 O58 89.54(7) . . ?
N11 Mn3 O58 83.51(7) . . ?
N22 Mn3 O58 91.60(7) . . ?
O118 Mn3 O49 92.97(7) . . ?
O1 Mn3 O49 81.99(7) . . ?
N11 Mn3 O49 88.54(8) . . ?
N22 Mn3 O49 96.10(7) . . ?
O58 Mn3 O49 168.40(6) . . ?
O118 Mn3 Mn1 150.14(6) . . ?
O1 Mn3 Mn1 31.39(5) . . ?
N11 Mn3 Mn1 62.21(6) . . ?
N22 Mn3 Mn1 115.07(6) . . ?
O58 Mn3 Mn1 73.06(5) . . ?
O49 Mn3 Mn1 95.76(5) . . ?
Mn1 O1 Mn2 125.59(8) . . ?
Mn1 O1 Mn3 116.66(8) . . ?
Mn2 O1 Mn3 117.75(8) . . ?
C111 N11 N12 109.62(19) . . ?
C111 N11 Mn3 128.73(16) . . ?
N12 N11 Mn3 120.81(15) . . ?
C13 N12 N11 106.36(19) . . ?
C13 N12 Mn1 135.61(16) . . ?
N11 N12 Mn1 112.90(14) . . ?
N12 C13 C110 110.2(2) . . ?
N12 C13 C14 123.6(2) . . ?
C110 C13 C14 126.2(2) . . ?
C15 C14 C19 118.7(3) . . ?
C15 C14 C13 121.6(2) . . ?
C19 C14 C13 119.6(3) . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
C13 C110 C111 105.7(2) . . ?
C13 C110 H11A 127.2 . . ?
C111 C110 H11A 127.2 . . ?
N11 C111 C110 108.2(2) . . ?
N11 C111 C112 122.5(2) . . ?
C110 C111 C112 129.3(2) . . ?
C113 C112 C117 118.7(2) . . ?
C113 C112 C111 119.8(2) . . ?
C117 C112 C111 121.5(2) . . ?
C114 C113 C112 122.2(3) . . ?
C114 C113 H11B 118.9 . . ?
C112 C113 H11B 118.9 . . ?
C115 C114 C113 118.9(3) . . ?
C115 C114 H11C 120.5 . . ?
C113 C114 H11C 120.5 . . ?
C114 C115 C116 120.4(2) . . ?
C114 C115 H11D 119.8 . . ?
C116 C115 H11D 119.8 . . ?
C115 C116 C117 121.6(2) . . ?
C115 C116 H11E 119.2 . . ?
C117 C116 H11E 119.2 . . ?
O118 C117 C116 117.9(2) . . ?
O118 C117 C112 124.0(2) . . ?
C116 C117 C112 118.1(2) . . ?
C117 O118 Mn3 132.71(15) . . ?
C211 N21 N22 109.99(18) . . ?
C211 N21 Mn2 127.63(16) . . ?
N22 N21 Mn2 122.06(14) . . ?
C23 N22 N21 107.09(19) . . ?
C23 N22 Mn3 139.37(17) . . ?
N21 N22 Mn3 113.52(13) . . ?
N22 C23 C210 108.9(2) . . ?
N22 C23 C24 125.5(2) . . ?
C210 C23 C24 125.5(2) . . ?
C25 C24 C29 118.6(2) . . ?
C25 C24 C23 122.4(2) . . ?
C29 C24 C23 118.8(2) . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29A 119.6 . . ?
C24 C29 H29A 119.6 . . ?
C211 C210 C23 106.9(2) . . ?
C211 C210 H21A 126.5 . . ?
C23 C210 H21A 126.5 . . ?
N21 C211 C210 107.1(2) . . ?
N21 C211 C212 122.8(2) . . ?
C210 C211 C212 130.0(2) . . ?
C213 C212 C217 117.8(2) . . ?
C213 C212 C211 120.8(2) . . ?
C217 C212 C211 121.4(2) . . ?
C214 C213 C212 121.8(2) . . ?
C214 C213 H21B 119.1 . . ?
C212 C213 H21B 119.1 . . ?
C213 C214 C215 120.0(2) . . ?
C213 C214 H21C 120.0 . . ?
C215 C214 H21C 120.0 . . ?
C216 C215 C214 119.7(2) . . ?
C216 C215 H21D 120.1 . . ?
C214 C215 H21D 120.1 . . ?
C215 C216 C217 120.9(2) . . ?
C215 C216 H21E 119.6 . . ?
C217 C216 H21E 119.6 . . ?
O218 C217 C212 122.2(2) . . ?
O218 C217 C216 118.0(2) . . ?
C212 C217 C216 119.8(2) . . ?
C217 O218 Mn2 132.25(16) . . ?
C311 N31 N32 108.70(19) . . ?
C311 N31 Mn1 127.90(17) . . ?
N32 N31 Mn1 122.75(14) . . ?
C33 N32 N31 107.61(18) . . ?
C33 N32 Mn2 136.37(16) . . ?
N31 N32 Mn2 112.72(14) . . ?
N32 C33 C310 108.8(2) . . ?
N32 C33 C34 123.9(2) . . ?
C310 C33 C34 127.0(2) . . ?
C35 C34 C39 118.5(2) . . ?
C35 C34 C33 120.4(2) . . ?
C39 C34 C33 121.0(2) . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C38 C39 C34 121.8(3) . . ?
C38 C39 H39A 119.1 . . ?
C34 C39 H39A 119.1 . . ?
C33 C310 C311 105.9(2) . . ?
C33 C310 H31A 127.1 . . ?
C311 C310 H31A 127.1 . . ?
N31 C311 C310 109.0(2) . . ?
N31 C311 C312 120.3(2) . . ?
C310 C311 C312 130.6(2) . . ?
C313 C312 C317 119.6(2) . . ?
C313 C312 C311 119.8(2) . . ?
C317 C312 C311 120.5(2) . . ?
C314 C313 C312 120.2(3) . . ?
C314 C313 H31B 119.9 . . ?
C312 C313 H31B 119.9 . . ?
C313 C314 C315 120.0(2) . . ?
C313 C314 H31C 120.0 . . ?
C315 C314 H31C 120.0 . . ?
C316 C315 C314 121.1(3) . . ?
C316 C315 H31D 119.4 . . ?
C314 C315 H31D 119.4 . . ?
C315 C316 C317 119.7(3) . . ?
C315 C316 H31E 120.2 . . ?
C317 C316 H31E 120.2 . . ?
O318 C317 C316 117.3(2) . . ?
O318 C317 C312 123.2(2) . . ?
C316 C317 C312 119.4(2) . . ?
C317 O318 Mn1 126.48(16) . . ?
C46 C41 C42 120.0(3) . . ?
C46 C41 C47 119.9(3) . . ?
C42 C41 C47 120.0(2) . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 H44A 119.3 . . ?
C43 C44 H44A 119.3 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46A 119.9 . . ?
C41 C46 H46A 119.9 . . ?
O49 C47 O48 125.4(2) . . ?
O49 C47 C41 118.8(2) . . ?
O48 C47 C41 115.7(2) . . ?
C47 O48 Mn2 118.35(15) . . ?
C47 O49 Mn3 120.38(15) . . ?
C52 C51 C56 119.7(2) . . ?
C52 C51 C57 119.4(2) . . ?
C56 C51 C57 120.9(2) . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C56 119.4(3) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56A 119.7 . . ?
C51 C56 H56A 119.7 . . ?
O58 C57 O59 125.9(2) . . ?
O58 C57 C51 117.5(2) . . ?
O59 C57 C51 116.6(2) . . ?
C57 O58 Mn3 131.17(16) . . ?
C57 O59 Mn1 128.32(16) . . ?
C91 N1 C71 111.2(2) . . ?
C91 N1 C81 107.4(3) . . ?
C71 N1 C81 109.6(3) . . ?
C91 N1 C61 111.0(3) . . ?
C71 N1 C61 106.8(2) . . ?
C81 N1 C61 111.0(2) . . ?
C62 C61 N1 116.4(2) . . ?
C62 C61 H61A 108.2 . . ?
N1 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N1 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 C63 111.7(3) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 112.6(3) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
N1 C71 C72 116.7(2) . . ?
N1 C71 H71A 121.6 . . ?
C72 C71 H71A 121.6 . . ?
C73 C72 C71 108.9(2) . . ?
C73 C72 H72A 109.9 . . ?
C71 C72 H72A 109.9 . . ?
C73 C72 H72B 109.9 . . ?
C71 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
C72 C73 C74 114.4(3) . . ?
C72 C73 H73A 108.7 . . ?
C74 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
C74 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
N1 C81 C82 115.4(10) . . ?
N1 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
N1 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 C83 119.5(16) . . ?
C81 C82 H82A 107.4 . . ?
C83 C82 H82A 107.4 . . ?
C81 C82 H82B 107.4 . . ?
C83 C82 H82B 107.4 . . ?
H82A C82 H82B 107.0 . . ?
C81 C82 H82C 90.5 . . ?
C83 C82 H82C 84.7 . . ?
H82A C82 H82C 41.3 . . ?
H82B C82 H82C 148.0 . . ?
C81 C82 H82D 132.2 . . ?
C83 C82 H82D 105.8 . . ?
H82A C82 H82D 69.6 . . ?
H82B C82 H82D 39.9 . . ?
H82C C82 H82D 108.8 . . ?
C84 C83 C82 113.2(10) . . ?
C84 C83 H83A 108.9 . . ?
C82 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C82 C83 H83B 108.9 . . ?
H83A C83 H83B 107.8 . . ?
C92 C91 N1 115.0(3) . . ?
C92 C91 H91A 108.5 . . ?
N1 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
N1 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C91 C92 C93 126.4(6) . . ?
C91 C92 H92A 105.7 . . ?
C93 C92 H92A 105.7 . . ?
C91 C92 H92B 105.7 . . ?
C93 C92 H92B 105.7 . . ?
H92A C92 H92B 106.2 . . ?
C94 C93 C92 107.2(8) . . ?
C94 C93 H93A 110.3 . . ?
C92 C93 H93A 110.3 . . ?
C94 C93 H93B 110.3 . . ?
C92 C93 H93B 110.3 . . ?
H93A C93 H93B 108.5 . . ?
C94 C93 H93D 62.4 . . ?
C92 C93 H93D 86.0 . . ?
H93A C93 H93D 64.2 . . ?
H93B C93 H93D 163.7 . . ?
C93 C94 H93D 51.3 . . ?
H94A C94 H93D 121.6 . . ?
H94B C94 H93D 58.3 . . ?
H94C C94 H93D 128.8 . . ?
C93 C94 H93E 80.3 . . ?
H94A C94 H93E 156.9 . . ?
H94B C94 H93E 85.5 . . ?
H94C C94 H93E 47.7 . . ?
H93D C94 H93E 81.0 . . ?
C83A C82A H82C 111.5 . . ?
C83A C82A H82D 111.7 . . ?
H82C C82A H82D 111.1 . . ?
C84A C83A C82A 102.8(10) . . ?
C84A C83A H83C 111.2 . . ?
C82A C83A H83C 111.2 . . ?
C84A C83A H83D 111.2 . . ?
C82A C83A H83D 111.2 . . ?
H83C C83A H83D 109.1 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C94A C93A H93D 111.4 . . ?
C94A C93A H93E 110.8 . . ?
H93D C93A H93E 108.0 . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 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
Mn1 O318 1.8402(16) . ?
Mn1 O1 1.8700(16) . ?
Mn1 N31 1.988(2) . ?
Mn1 O59 2.0405(17) . ?
Mn1 N12 2.051(2) . ?
Mn1 Mn3 3.2085(7) . ?
Mn2 O218 1.8401(18) . ?
Mn2 O1 1.8971(17) . ?
Mn2 N21 1.9572(19) . ?
Mn2 O48 2.0363(18) . ?
Mn2 N32 2.0531(19) . ?
Mn3 O118 1.8576(17) . ?
Mn3 O1 1.8999(16) . ?
Mn3 N11 1.971(2) . ?
Mn3 N22 2.041(2) . ?
Mn3 O58 2.2246(17) . ?
Mn3 O49 2.2962(18) . ?
N11 C111 1.361(3) . ?
N11 N12 1.373(3) . ?
N12 C13 1.365(3) . ?
C13 C110 1.387(4) . ?
C13 C14 1.474(3) . ?
C14 C15 1.380(4) . ?
C14 C19 1.387(4) . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C110 C111 1.393(4) . ?
C110 H11A 0.9500 . ?
C111 C112 1.461(3) . ?
C112 C113 1.409(4) . ?
C112 C117 1.414(4) . ?
C113 C114 1.385(4) . ?
C113 H11B 0.9500 . ?
C114 C115 1.383(4) . ?
C114 H11C 0.9500 . ?
C115 C116 1.388(4) . ?
C115 H11D 0.9500 . ?
C116 C117 1.410(3) . ?
C116 H11E 0.9500 . ?
C117 O118 1.337(3) . ?
N21 C211 1.358(3) . ?
N21 N22 1.383(3) . ?
N22 C23 1.353(3) . ?
C23 C210 1.400(3) . ?
C23 C24 1.481(3) . ?
C24 C25 1.387(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.396(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.378(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C210 C211 1.394(3) . ?
C210 H21A 0.9500 . ?
C211 C212 1.466(3) . ?
C212 C213 1.406(3) . ?
C212 C217 1.407(3) . ?
C213 C214 1.385(4) . ?
C213 H21B 0.9500 . ?
C214 C215 1.393(4) . ?
C214 H21C 0.9500 . ?
C215 C216 1.375(3) . ?
C215 H21D 0.9500 . ?
C216 C217 1.418(3) . ?
C216 H21E 0.9500 . ?
C217 O218 1.333(3) . ?
N31 C311 1.344(3) . ?
N31 N32 1.377(3) . ?
N32 C33 1.369(3) . ?
C33 C310 1.387(3) . ?
C33 C34 1.473(3) . ?
C34 C35 1.381(4) . ?
C34 C39 1.402(3) . ?
C35 C36 1.387(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.394(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.368(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.390(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C310 C311 1.399(4) . ?
C310 H31A 0.9500 . ?
C311 C312 1.460(3) . ?
C312 C313 1.397(3) . ?
C312 C317 1.416(4) . ?
C313 C314 1.381(4) . ?
C313 H31B 0.9500 . ?
C314 C315 1.393(4) . ?
C314 H31C 0.9500 . ?
C315 C316 1.377(4) . ?
C315 H31D 0.9500 . ?
C316 C317 1.401(4) . ?
C316 H31E 0.9500 . ?
C317 O318 1.339(3) . ?
C41 C46 1.388(4) . ?
C41 C42 1.398(4) . ?
C41 C47 1.491(3) . ?
C42 C43 1.389(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 O49 1.259(3) . ?
C47 O48 1.282(3) . ?
C51 C52 1.379(4) . ?
C51 C56 1.382(4) . ?
C51 C57 1.483(4) . ?
C52 C53 1.369(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.382(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.362(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.372(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 O58 1.252(3) . ?
C57 O59 1.271(3) . ?
N1 C91 1.506(4) . ?
N1 C71 1.507(4) . ?
N1 C81 1.521(5) . ?
N1 C61 1.528(3) . ?
C61 C62 1.508(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.517(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.514(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.527(4) . ?
C71 H71A 0.9500 . ?
C72 C73 1.509(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.517(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C82 1.579(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.58(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 H82C 1.2690 . ?
C82 H82D 0.6040 . ?
C83 C84 1.552(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C92 1.505(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.646(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.510(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 H93D 1.2873 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H93D 1.4606 . ?
C94 H93E 0.8254 . ?
C82A C83A 1.52(3) . ?
C82A H82C 0.9545 . ?
C82A H82D 0.9513 . ?
C83A C84A 1.459(13) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C93A C94A 1.546(11) . ?
C93A H93D 0.9657 . ?
C93A H93E 0.9645 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
