#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002642.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_7002642
loop_
_publ_author_name
'Inglis, Ross'
'Taylor, Stephanie M.'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Perlepes, Spyros P.'
'Datta, Saiti'
'Hill, Stephen'
'Wernsdorfer, Wolfgang'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_formula_moiety         'C121 H135 Mn6 N13 O24'
_chemical_formula_sum            'C121 H135 Mn6 N13 O24'
_chemical_formula_weight         2485.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-11-21
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 115.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6181(17)
_cell_length_b                   15.4746(8)
_cell_length_c                   27.5994(15)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     12166.0(11)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61883
_diffrn_reflns_theta_full        26.141
_diffrn_reflns_theta_max         26.675
_diffrn_reflns_theta_min         1.430
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5176
_exptl_crystal_recrystallization_method
;
Slow evaporation of pyridine solution
;
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000644
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.05P)² +81.41P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1568
_reflns_limit_h_max              35
_reflns_limit_h_min              -39
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                9343
_reflns_number_total             12704
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.25
_oxford_diffrn_Wilson_scale      1150.04
_oxford_refine_ls_r_factor_ref   0.0888
_oxford_refine_ls_scale          0.040235(4)
_oxford_reflns_number_all        12704
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8160 in C2/c'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8160
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7002642
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.23225(2) 0.56987(4) 0.36558(2) 0.0300 1.0000 Uani . . . . . . .
Mn2 Mn 0.13244(2) 0.60173(4) 0.26817(2) 0.0262 1.0000 Uani . . . . . . .
Mn3 Mn 0.14353(2) 0.45310(4) 0.35706(2) 0.0265 1.0000 Uani . . . . . . .
O1 O 0.16750(9) 0.55256(17) 0.33733(10) 0.0275 1.0000 Uani . . . . . . .
O11 O 0.29590(10) 0.59516(18) 0.39956(11) 0.0337 1.0000 Uani . . . . . . .
C11 C 0.32167(14) 0.6574(2) 0.39348(15) 0.0306 1.0000 Uani . . . . . . .
C12 C 0.37144(15) 0.6541(3) 0.42358(17) 0.0359 1.0000 Uani . . . . . . .
C13 C 0.39738(16) 0.7213(3) 0.4168(2) 0.0478 1.0000 Uani . . . . . . .
C14 C 0.37716(18) 0.7903(3) 0.3826(2) 0.0539 1.0000 Uani . . . . . . .
C15 C 0.32985(17) 0.7932(3) 0.3537(2) 0.0468 1.0000 Uani . . . . . . .
C16 C 0.30128(15) 0.7276(3) 0.35779(16) 0.0337 1.0000 Uani . . . . . . .
O17 O 0.17552(9) 0.69578(18) 0.28368(11) 0.0322 1.0000 Uani . . . . . . .
N17 N 0.22042(11) 0.6781(2) 0.32034(12) 0.0277 1.0000 Uani . . . . . . .
C17 C 0.25164(15) 0.7333(3) 0.32337(16) 0.0331 1.0000 Uani . . . . . . .
O21 O 0.09345(9) 0.64354(17) 0.19818(10) 0.0305 1.0000 Uani . . . . . . .
C21 C 0.07612(13) 0.5940(3) 0.15452(15) 0.0290 1.0000 Uani . . . . . . .
C22 C 0.07138(14) 0.6270(3) 0.10412(16) 0.0339 1.0000 Uani . . . . . . .
C23 C 0.05667(15) 0.5693(3) 0.06127(16) 0.0390 1.0000 Uani . . . . . . .
C24 C 0.04355(16) 0.4851(3) 0.06408(17) 0.0403 1.0000 Uani . . . . . . .
C25 C 0.04345(14) 0.4559(3) 0.11123(16) 0.0356 1.0000 Uani . . . . . . .
C26 C 0.06025(13) 0.5097(3) 0.15666(15) 0.0305 1.0000 Uani . . . . . . .
O27 O 0.08405(9) 0.46111(17) 0.29502(10) 0.0297 1.0000 Uani . . . . . . .
N27 N 0.08709(11) 0.5029(2) 0.25271(12) 0.0268 1.0000 Uani . . . . . . .
C27 C 0.06155(13) 0.4732(3) 0.20592(15) 0.0296 1.0000 Uani . . . . . . .
O31 O 0.11939(10) 0.35812(18) 0.37974(11) 0.0348 1.0000 Uani . . . . . . .
C31 C 0.13832(14) 0.3072(2) 0.42226(15) 0.0288 1.0000 Uani . . . . . . .
C32 C 0.11261(14) 0.2334(3) 0.42568(16) 0.0304 1.0000 Uani . . . . . . .
C33 C 0.13314(15) 0.1828(3) 0.47175(17) 0.0348 1.0000 Uani . . . . . . .
C34 C 0.17621(15) 0.2012(3) 0.51351(17) 0.0369 1.0000 Uani . . . . . . .
C35 C 0.20113(15) 0.2714(3) 0.51017(17) 0.0372 1.0000 Uani . . . . . . .
C36 C 0.18324(14) 0.3239(3) 0.46414(15) 0.0305 1.0000 Uani . . . . . . .
N37 N 0.20569(11) 0.4403(2) 0.42017(13) 0.0287 1.0000 Uani . . . . . . .
O37 O 0.24269(9) 0.48903(18) 0.42280(11) 0.0332 1.0000 Uani . . . . . . .
C37 C 0.21464(14) 0.3899(3) 0.46080(16) 0.0323 1.0000 Uani . . . . . . .
O40 O 0.17301(10) 0.52858(19) 0.23390(11) 0.0343 1.0000 Uani . . . . . . .
C40 C 0.21559(14) 0.5083(2) 0.25469(15) 0.0292 1.0000 Uani . . . . . . .
O41 O 0.24181(10) 0.50062(18) 0.30453(11) 0.0318 1.0000 Uani . . . . . . .
C41 C 0.23880(14) 0.4936(2) 0.21751(16) 0.0302 1.0000 Uani . . . . . . .
C42 C 0.21262(15) 0.5094(3) 0.16276(16) 0.0355 1.0000 Uani . . . . . . .
C43 C 0.23422(16) 0.5003(3) 0.12813(17) 0.0389 1.0000 Uani . . . . . . .
O43 O 0.21210(12) 0.5134(2) 0.07417(12) 0.0514 1.0000 Uani . . . . . . .
O44 O 0.30262(14) 0.4681(2) 0.11495(15) 0.0576 1.0000 Uani . . . . . . .
C44 C 0.28124(17) 0.4784(3) 0.14912(19) 0.0401 1.0000 Uani . . . . . . .
O45 O 0.35289(12) 0.4430(2) 0.21979(16) 0.0574 1.0000 Uani . U . . . . .
C45 C 0.30703(16) 0.4629(3) 0.2038(2) 0.0415 1.0000 Uani . U . . . . .
C46 C 0.28529(15) 0.4705(3) 0.23847(18) 0.0350 1.0000 Uani . . . . . . .
N51 N 0.2386(2) 0.6799(4) 0.4387(3) 0.0337 0.5000 Uani . . . . . . .
C51 C 0.2558(4) 0.6526(7) 0.4898(4) 0.0453 0.5000 Uani . U . . . . .
C52 C 0.2578(5) 0.7016(9) 0.5327(5) 0.0484 0.5000 Uani . U . . . . .
C53 C 0.2411(4) 0.7842(8) 0.5216(4) 0.0533 0.5000 Uani . . . . . . .
C54 C 0.2258(5) 0.8169(8) 0.4714(6) 0.0502 0.5000 Uani . . . . . . .
C55 C 0.2245(4) 0.7616(6) 0.4304(4) 0.0424 0.5000 Uani . . . . . . .
N61 N 0.09020(12) 0.6901(2) 0.30124(13) 0.0338 1.0000 Uani . . . . . . .
C61 C 0.05150(15) 0.6652(3) 0.30483(17) 0.0399 1.0000 Uani . . . . . . .
C62 C 0.02546(18) 0.7189(4) 0.3219(2) 0.0506 1.0000 Uani . . . . . . .
C63 C 0.0405(2) 0.8016(4) 0.3365(2) 0.0640 1.0000 Uani . . . . . . .
C64 C 0.0802(2) 0.8292(4) 0.3331(3) 0.0757 1.0000 Uani . . . . . . .
C65 C 0.1036(2) 0.7716(3) 0.3155(2) 0.0575 1.0000 Uani . . . . . . .
N71 N 0.17152(12) 0.3479(2) 0.31378(14) 0.0355 1.0000 Uani . . . . . . .
C71 C 0.21629(17) 0.3227(3) 0.3333(2) 0.0445 1.0000 Uani . . . . . . .
C72 C 0.23036(19) 0.2499(3) 0.3154(2) 0.0561 1.0000 Uani . . . . . . .
C73 C 0.1971(2) 0.2017(3) 0.2754(2) 0.0585 1.0000 Uani . . . . . . .
C74 C 0.1510(2) 0.2263(3) 0.2541(2) 0.0544 1.0000 Uani . . . . . . .
C75 C 0.14026(16) 0.3005(3) 0.27493(18) 0.0415 1.0000 Uani . . . . . . .
N81 N 0.11775(12) 0.5418(2) 0.40798(13) 0.0345 1.0000 Uani . . . . . . .
C81 C 0.07694(16) 0.5291(3) 0.40955(18) 0.0444 1.0000 Uani . . . . . . .
C82 C 0.06017(19) 0.5826(4) 0.4380(2) 0.0556 1.0000 Uani . . . . . . .
C83 C 0.0869(2) 0.6504(4) 0.4661(2) 0.0621 1.0000 Uani . . . . . . .
C84 C 0.1294(3) 0.6640(4) 0.4655(3) 0.0759 1.0000 Uani . U . . . . .
C85 C 0.1427(2) 0.6082(4) 0.4349(3) 0.0652 1.0000 Uani . U . . . . .
C120 C 0.39440(15) 0.5782(3) 0.46165(18) 0.0396 1.0000 Uani . . . . . . .
C121 C 0.38301(19) 0.4934(3) 0.4296(2) 0.0527 1.0000 Uani . . . . . . .
C122 C 0.37673(18) 0.5739(3) 0.50565(19) 0.0492 1.0000 Uani . . . . . . .
C123 C 0.44793(18) 0.5868(4) 0.4901(3) 0.0673 1.0000 Uani . . . . . . .
H131 H 0.4297 0.7205 0.4359 0.0537 1.0000 Uiso R . . . . . .
H141 H 0.3958 0.8344 0.3799 0.0634 1.0000 Uiso R . . . . . .
H151 H 0.3163 0.8394 0.3313 0.0551 1.0000 Uiso R . . . . . .
H171 H 0.2412 0.7814 0.3015 0.0410 1.0000 Uiso R . . . . . .
C220 C 0.08241(16) 0.7215(3) 0.09840(17) 0.0392 1.0000 Uani . . . . . . .
C221 C 0.13509(16) 0.7397(3) 0.13142(19) 0.0466 1.0000 Uani . . . . . . .
C222 C 0.0698(2) 0.7438(4) 0.03911(19) 0.0541 1.0000 Uani . . . . . . .
C223 C 0.05299(16) 0.7807(3) 0.11567(17) 0.0413 1.0000 Uani . . . . . . .
H231 H 0.0553 0.5896 0.0287 0.0479 1.0000 Uiso R . . . . . .
H241 H 0.0343 0.4481 0.0344 0.0489 1.0000 Uiso R . . . . . .
H251 H 0.0323 0.3999 0.1131 0.0441 1.0000 Uiso R . . . . . .
H271 H 0.0428 0.4250 0.2034 0.0347 1.0000 Uiso R . . . . . .
C320 C 0.06395(15) 0.2117(3) 0.38107(18) 0.0373 1.0000 Uani . . . . . . .
C321 C 0.02957(17) 0.2843(3) 0.3762(2) 0.0547 1.0000 Uani . . . . . . .
C322 C 0.06554(19) 0.2002(4) 0.32672(19) 0.0557 1.0000 Uani . . . . . . .
C323 C 0.04375(19) 0.1282(3) 0.3925(2) 0.0566 1.0000 Uani . . . . . . .
H331 H 0.1165 0.1342 0.4740 0.0446 1.0000 Uiso R . . . . . .
H341 H 0.1885 0.1653 0.5433 0.0472 1.0000 Uiso R . . . . . .
H351 H 0.2304 0.2850 0.5387 0.0445 1.0000 Uiso R . . . . . .
H371 H 0.2440 0.3964 0.4897 0.0388 1.0000 Uiso R . . . . . .
H421 H 0.1812 0.5252 0.1493 0.0443 1.0000 Uiso R . . . . . .
C430 C 0.16301(18) 0.5282(4) 0.05128(19) 0.0573 1.0000 Uani . . . . . . .
C440 C 0.3231(2) 0.5438(4) 0.1075(2) 0.0672 1.0000 Uani . . . . . . .
C450 C 0.3798(2) 0.4207(5) 0.2744(3) 0.0787 1.0000 Uani . U . . . . .
H461 H 0.3028 0.4604 0.2749 0.0456 1.0000 Uiso R . . . . . .
H511 H 0.2664 0.5945 0.4968 0.0541 0.5000 Uiso R . . . . . .
H521 H 0.2710 0.6794 0.5684 0.0736 0.5000 Uiso R . . . . . .
H531 H 0.2404 0.8193 0.5495 0.0711 0.5000 Uiso R . . . . . .
H541 H 0.2158 0.8753 0.4643 0.0701 0.5000 Uiso R . . . . . .
H551 H 0.2127 0.7841 0.3949 0.0557 0.5000 Uiso R . . . . . .
H611 H 0.0412 0.6088 0.2951 0.0490 1.0000 Uiso R . . . . . .
H621 H -0.0016 0.6986 0.3228 0.0647 1.0000 Uiso R . . . . . .
H631 H 0.0241 0.8389 0.3482 0.0880 1.0000 Uiso R . . . . . .
H641 H 0.0909 0.8858 0.3421 0.1049 1.0000 Uiso R . . . . . .
H651 H 0.1310 0.7902 0.3138 0.0781 1.0000 Uiso R . . . . . .
H711 H 0.2391 0.3565 0.3598 0.0547 1.0000 Uiso R . . . . . .
H721 H 0.2620 0.2340 0.3301 0.0718 1.0000 Uiso R . . . . . .
H731 H 0.2058 0.1522 0.2628 0.0779 1.0000 Uiso R . . . . . .
H741 H 0.1275 0.1951 0.2268 0.0679 1.0000 Uiso R . . . . . .
H751 H 0.1090 0.3175 0.2601 0.0508 1.0000 Uiso R . . . . . .
H811 H 0.0587 0.4816 0.3907 0.0550 1.0000 Uiso R . . . . . .
H821 H 0.0308 0.5721 0.4374 0.0731 1.0000 Uiso R . . . . . .
H831 H 0.0762 0.6869 0.4850 0.0843 1.0000 Uiso R . . . . . .
H841 H 0.1490 0.7090 0.4852 0.1041 1.0000 Uiso R . . . . . .
H851 H 0.1713 0.6185 0.4336 0.0852 1.0000 Uiso R . . . . . .
H1211 H 0.3974 0.4460 0.4532 0.0806 1.0000 Uiso R . . . . . .
H1212 H 0.3959 0.4962 0.4039 0.0804 1.0000 Uiso R . . . . . .
H1213 H 0.3496 0.4847 0.4108 0.0806 1.0000 Uiso R . . . . . .
H1221 H 0.3436 0.5633 0.4902 0.0685 1.0000 Uiso R . . . . . .
H1222 H 0.3836 0.6281 0.5246 0.0687 1.0000 Uiso R . . . . . .
H1223 H 0.3931 0.5287 0.5306 0.0685 1.0000 Uiso R . . . . . .
H1231 H 0.4606 0.5874 0.4643 0.0919 1.0000 Uiso R . . . . . .
H1232 H 0.4568 0.6389 0.5105 0.0918 1.0000 Uiso R . . . . . .
H1233 H 0.4614 0.5391 0.5140 0.0917 1.0000 Uiso R . . . . . .
H2211 H 0.1530 0.7035 0.1188 0.0729 1.0000 Uiso R . . . . . .
H2212 H 0.1443 0.7270 0.1686 0.0726 1.0000 Uiso R . . . . . .
H2213 H 0.1419 0.7996 0.1282 0.0728 1.0000 Uiso R . . . . . .
H2221 H 0.0761 0.8043 0.0369 0.0847 1.0000 Uiso R . . . . . .
H2222 H 0.0367 0.7319 0.0173 0.0845 1.0000 Uiso R . . . . . .
H2223 H 0.0889 0.7085 0.0274 0.0849 1.0000 Uiso R . . . . . .
H2231 H 0.0591 0.8405 0.1113 0.0604 1.0000 Uiso R . . . . . .
H2232 H 0.0606 0.7725 0.1531 0.0605 1.0000 Uiso R . . . . . .
H2233 H 0.0197 0.7699 0.0946 0.0608 1.0000 Uiso R . . . . . .
H3211 H -0.0015 0.2690 0.3492 0.0795 1.0000 Uiso R . . . . . .
H3212 H 0.0285 0.2931 0.4100 0.0799 1.0000 Uiso R . . . . . .
H3213 H 0.0393 0.3369 0.3655 0.0798 1.0000 Uiso R . . . . . .
H3221 H 0.0354 0.1806 0.3005 0.0817 1.0000 Uiso R . . . . . .
H3222 H 0.0730 0.2542 0.3154 0.0821 1.0000 Uiso R . . . . . .
H3223 H 0.0890 0.1584 0.3300 0.0819 1.0000 Uiso R . . . . . .
H3231 H 0.0633 0.0797 0.3949 0.0797 1.0000 Uiso R . . . . . .
H3232 H 0.0412 0.1340 0.4257 0.0800 1.0000 Uiso R . . . . . .
H3233 H 0.0125 0.1185 0.3642 0.0794 1.0000 Uiso R . . . . . .
H4301 H 0.1512 0.5312 0.0129 0.0889 1.0000 Uiso R . . . . . .
H4302 H 0.1562 0.5819 0.0640 0.0889 1.0000 Uiso R . . . . . .
H4303 H 0.1476 0.4817 0.0604 0.0888 1.0000 Uiso R . . . . . .
H4401 H 0.3000 0.5893 0.0957 0.1107 1.0000 Uiso R . . . . . .
H4402 H 0.3491 0.5596 0.1403 0.1111 1.0000 Uiso R . . . . . .
H4403 H 0.3338 0.5322 0.0806 0.1109 1.0000 Uiso R . . . . . .
H4501 H 0.3647 0.3740 0.2836 0.1340 1.0000 Uiso R . . . . . .
H4502 H 0.3822 0.4712 0.2960 0.1338 1.0000 Uiso R . . . . . .
H4503 H 0.4107 0.4036 0.2793 0.1335 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mn2 . Mn1 . Mn3 . 61.081(18) yes
Mn2 . Mn1 . O1 . 32.98(8) yes
Mn3 . Mn1 . O1 . 30.30(8) yes
Mn2 . Mn1 . O11 . 148.99(9) yes
Mn3 . Mn1 . O11 . 149.79(9) yes
O1 . Mn1 . O11 . 173.39(12) yes
Mn2 . Mn1 . N17 . 59.95(9) yes
Mn3 . Mn1 . N17 . 119.43(9) yes
O1 . Mn1 . N17 . 89.17(12) yes
O11 . Mn1 . N17 . 90.39(12) yes
Mn2 . Mn1 . O37 . 123.29(8) yes
Mn3 . Mn1 . O37 . 62.31(8) yes
O1 . Mn1 . O37 . 90.92(11) yes
O11 . Mn1 . O37 . 87.72(12) yes
N17 . Mn1 . O37 . 164.23(13) yes
Mn2 . Mn1 . O41 . 80.68(8) yes
Mn3 . Mn1 . O41 . 94.43(8) yes
O1 . Mn1 . O41 . 95.96(11) yes
O11 . Mn1 . O41 . 90.62(12) yes
N17 . Mn1 . O41 . 88.84(12) yes
Mn2 . Mn1 . N51 . 105.74(16) yes
Mn3 . Mn1 . N51 . 101.21(16) yes
O1 . Mn1 . N51 . 96.90(18) yes
O11 . Mn1 . N51 . 76.51(18) yes
N17 . Mn1 . N51 . 82.39(18) yes
O37 . Mn1 . O41 . 106.83(12) yes
O37 . Mn1 . N51 . 81.94(18) yes
O41 . Mn1 . N51 . 164.31(17) yes
Mn1 . Mn2 . Mn3 . 60.752(18) yes
Mn1 . Mn2 . O1 . 32.31(8) yes
Mn3 . Mn2 . O1 . 30.57(8) yes
Mn1 . Mn2 . O17 . 65.06(8) yes
Mn3 . Mn2 . O17 . 122.28(8) yes
O1 . Mn2 . O17 . 91.81(11) yes
Mn1 . Mn2 . O21 . 152.03(8) yes
Mn3 . Mn2 . O21 . 144.53(9) yes
O1 . Mn2 . O21 . 175.10(12) yes
O17 . Mn2 . O21 . 93.06(11) yes
Mn1 . Mn2 . N27 . 114.64(9) yes
Mn3 . Mn2 . N27 . 57.22(9) yes
O1 . Mn2 . N27 . 87.71(12) yes
O17 . Mn2 . N27 . 179.31(12) yes
O21 . Mn2 . N27 . 87.42(12) yes
Mn1 . Mn2 . O40 . 74.59(7) yes
Mn3 . Mn2 . O40 . 93.89(8) yes
O1 . Mn2 . O40 . 91.77(11) yes
O17 . Mn2 . O40 . 89.79(12) yes
O21 . Mn2 . O40 . 88.86(11) yes
Mn1 . Mn2 . N61 . 106.54(8) yes
Mn3 . Mn2 . N61 . 90.69(8) yes
O1 . Mn2 . N61 . 91.44(11) yes
O17 . Mn2 . N61 . 86.55(12) yes
O21 . Mn2 . N61 . 88.24(12) yes
N27 . Mn2 . O40 . 90.71(12) yes
N27 . Mn2 . N61 . 92.98(12) yes
O40 . Mn2 . N61 . 175.21(12) yes
Mn1 . Mn3 . Mn2 . 58.166(17) yes
Mn1 . Mn3 . O1 . 29.77(8) yes
Mn2 . Mn3 . O1 . 30.65(8) yes
Mn1 . Mn3 . O27 . 120.52(8) yes
Mn2 . Mn3 . O27 . 62.67(8) yes
O1 . Mn3 . O27 . 92.89(11) yes
Mn1 . Mn3 . O31 . 150.33(9) yes
Mn2 . Mn3 . O31 . 150.61(9) yes
O1 . Mn3 . O31 . 176.72(12) yes
O27 . Mn3 . O31 . 88.02(11) yes
Mn1 . Mn3 . N37 . 60.00(9) yes
Mn2 . Mn3 . N37 . 118.04(9) yes
O1 . Mn3 . N37 . 88.06(12) yes
O27 . Mn3 . N37 . 177.66(13) yes
O31 . Mn3 . N37 . 91.16(12) yes
Mn1 . Mn3 . N71 . 85.43(9) yes
Mn2 . Mn3 . N71 . 92.65(9) yes
O1 . Mn3 . N71 . 97.33(12) yes
O27 . Mn3 . N71 . 91.72(12) yes
O31 . Mn3 . N71 . 85.79(12) yes
Mn1 . Mn3 . N81 . 98.29(9) yes
Mn2 . Mn3 . N81 . 94.93(8) yes
O1 . Mn3 . N81 . 89.05(12) yes
O27 . Mn3 . N81 . 92.06(12) yes
O31 . Mn3 . N81 . 87.77(13) yes
N37 . Mn3 . N71 . 86.04(13) yes
N37 . Mn3 . N81 . 90.10(13) yes
N71 . Mn3 . N81 . 172.41(12) yes
Mn2 . O1 . Mn3 . 118.78(14) yes
Mn2 . O1 . Mn1 . 114.70(13) yes
Mn3 . O1 . Mn1 . 119.93(13) yes
Mn1 . O11 . C11 . 133.2(3) yes
O11 . C11 . C12 . 119.1(4) yes
O11 . C11 . C16 . 121.9(4) yes
C12 . C11 . C16 . 119.0(4) yes
C11 . C12 . C13 . 117.6(4) yes
C11 . C12 . C120 . 120.1(4) yes
C13 . C12 . C120 . 122.4(4) yes
C12 . C13 . C14 . 123.0(4) yes
C12 . C13 . H131 . 119.0 no
C14 . C13 . H131 . 118.0 no
C13 . C14 . C15 . 119.6(4) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 120.9(4) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.4 no
C11 . C16 . C15 . 119.9(4) yes
C11 . C16 . C17 . 122.7(4) yes
C15 . C16 . C17 . 117.4(4) yes
Mn2 . O17 . N17 . 115.1(2) yes
O17 . N17 . Mn1 . 118.5(2) yes
O17 . N17 . C17 . 116.0(3) yes
Mn1 . N17 . C17 . 125.5(3) yes
C16 . C17 . N17 . 126.2(4) yes
C16 . C17 . H171 . 117.1 no
N17 . C17 . H171 . 116.6 no
Mn2 . O21 . C21 . 123.8(2) yes
O21 . C21 . C22 . 120.3(4) yes
O21 . C21 . C26 . 120.7(3) yes
C22 . C21 . C26 . 118.9(4) yes
C21 . C22 . C23 . 117.0(4) yes
C21 . C22 . C220 . 120.7(4) yes
C23 . C22 . C220 . 122.3(4) yes
C22 . C23 . C24 . 123.8(4) yes
C22 . C23 . H231 . 117.4 no
C24 . C23 . H231 . 118.8 no
C23 . C24 . C25 . 119.1(4) yes
C23 . C24 . H241 . 121.0 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . C26 . 119.6(4) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 120.0 no
C21 . C26 . C25 . 121.0(4) yes
C21 . C26 . C27 . 122.2(4) yes
C25 . C26 . C27 . 116.8(4) yes
Mn3 . O27 . N27 . 112.7(2) yes
O27 . N27 . Mn2 . 118.9(2) yes
O27 . N27 . C27 . 116.4(3) yes
Mn2 . N27 . C27 . 124.7(3) yes
C26 . C27 . N27 . 123.7(4) yes
C26 . C27 . H271 . 118.6 no
N27 . C27 . H271 . 117.7 no
Mn3 . O31 . C31 . 131.9(3) yes
O31 . C31 . C32 . 118.9(4) yes
O31 . C31 . C36 . 121.7(3) yes
C32 . C31 . C36 . 119.4(3) yes
C31 . C32 . C33 . 117.2(4) yes
C31 . C32 . C320 . 121.6(3) yes
C33 . C32 . C320 . 121.2(4) yes
C32 . C33 . C34 . 123.2(4) yes
C32 . C33 . H331 . 117.4 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C35 . 119.7(4) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.3 no
C34 . C35 . C36 . 120.2(4) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 119.4 no
C31 . C36 . C35 . 120.1(4) yes
C31 . C36 . C37 . 123.2(3) yes
C35 . C36 . C37 . 116.5(4) yes
Mn3 . N37 . O37 . 119.3(2) yes
Mn3 . N37 . C37 . 125.5(3) yes
O37 . N37 . C37 . 115.3(3) yes
N37 . O37 . Mn1 . 118.4(2) yes
C36 . C37 . N37 . 125.5(4) yes
C36 . C37 . H371 . 118.5 no
N37 . C37 . H371 . 116.0 no
Mn2 . O40 . C40 . 129.8(2) yes
O40 . C40 . O41 . 126.0(3) yes
O40 . C40 . C41 . 117.9(3) yes
O41 . C40 . C41 . 116.1(3) yes
Mn1 . O41 . C40 . 124.2(2) yes
C40 . C41 . C42 . 118.3(4) yes
C40 . C41 . C46 . 119.9(4) yes
C42 . C41 . C46 . 121.7(4) yes
C41 . C42 . C43 . 119.0(4) yes
C41 . C42 . H421 . 120.5 no
C43 . C42 . H421 . 120.4 no
C42 . C43 . O43 . 124.1(4) yes
C42 . C43 . C44 . 119.5(4) yes
O43 . C43 . C44 . 116.4(4) yes
C43 . O43 . C430 . 117.1(3) yes
C44 . O44 . C440 . 113.5(4) yes
O44 . C44 . C43 . 119.7(4) yes
O44 . C44 . C45 . 119.3(4) yes
C43 . C44 . C45 . 121.0(4) yes
C45 . O45 . C450 . 117.8(4) yes
C44 . C45 . O45 . 115.7(4) yes
C44 . C45 . C46 . 119.7(4) yes
O45 . C45 . C46 . 124.6(4) yes
C45 . C46 . C41 . 119.0(4) yes
C45 . C46 . H461 . 119.2 no
C41 . C46 . H461 . 121.7 no
Mn1 . N51 . C51 . 118.2(6) yes
Mn1 . N51 . C55 . 126.0(6) yes
C51 . N51 . C55 . 115.8(7) yes
N51 . C51 . C52 . 125.1(10) yes
N51 . C51 . H511 . 117.3 no
C52 . C51 . H511 . 117.6 no
C51 . C52 . C53 . 116.8(11) yes
C51 . C52 . H521 . 121.6 no
C53 . C52 . H521 . 121.6 no
C52 . C53 . C54 . 120.8(10) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.4 no
C53 . C54 . C55 . 118.0(11) yes
C53 . C54 . H541 . 120.5 no
C55 . C54 . H541 . 121.5 no
C54 . C55 . N51 . 123.4(9) yes
C54 . C55 . H551 . 117.9 no
N51 . C55 . H551 . 118.7 no
Mn2 . N61 . C61 . 123.8(3) yes
Mn2 . N61 . C65 . 120.1(3) yes
C61 . N61 . C65 . 116.0(4) yes
N61 . C61 . C62 . 123.6(5) yes
N61 . C61 . H611 . 118.0 no
C62 . C61 . H611 . 118.4 no
C61 . C62 . C63 . 118.7(5) yes
C61 . C62 . H621 . 120.1 no
C63 . C62 . H621 . 121.2 no
C62 . C63 . C64 . 119.1(5) yes
C62 . C63 . H631 . 121.0 no
C64 . C63 . H631 . 120.0 no
C63 . C64 . C65 . 118.3(5) yes
C63 . C64 . H641 . 120.9 no
C65 . C64 . H641 . 120.8 no
C64 . C65 . N61 . 124.4(5) yes
C64 . C65 . H651 . 118.1 no
N61 . C65 . H651 . 117.5 no
Mn3 . N71 . C71 . 123.5(3) yes
Mn3 . N71 . C75 . 118.2(3) yes
C71 . N71 . C75 . 117.0(4) yes
N71 . C71 . C72 . 123.0(5) yes
N71 . C71 . H711 . 118.5 no
C72 . C71 . H711 . 118.6 no
C71 . C72 . C73 . 118.7(5) yes
C71 . C72 . H721 . 120.6 no
C73 . C72 . H721 . 120.7 no
C72 . C73 . C74 . 119.9(5) yes
C72 . C73 . H731 . 120.2 no
C74 . C73 . H731 . 119.9 no
C73 . C74 . C75 . 117.3(5) yes
C73 . C74 . H741 . 122.2 no
C75 . C74 . H741 . 120.5 no
C74 . C75 . N71 . 124.2(4) yes
C74 . C75 . H751 . 117.2 no
N71 . C75 . H751 . 118.5 no
Mn3 . N81 . C81 . 122.0(3) yes
Mn3 . N81 . C85 . 121.1(3) yes
C81 . N81 . C85 . 116.9(4) yes
N81 . C81 . C82 . 123.0(5) yes
N81 . C81 . H811 . 118.1 no
C82 . C81 . H811 . 118.9 no
C81 . C82 . C83 . 119.1(5) yes
C81 . C82 . H821 . 120.2 no
C83 . C82 . H821 . 120.7 no
C82 . C83 . C84 . 118.8(5) yes
C82 . C83 . H831 . 120.3 no
C84 . C83 . H831 . 120.8 no
C83 . C84 . C85 . 117.9(5) yes
C83 . C84 . H841 . 120.9 no
C85 . C84 . H841 . 121.1 no
C84 . C85 . N81 . 124.2(5) yes
C84 . C85 . H851 . 118.0 no
N81 . C85 . H851 . 117.7 no
C12 . C120 . C121 . 109.7(4) yes
C12 . C120 . C122 . 110.3(4) yes
C121 . C120 . C122 . 110.0(4) yes
C12 . C120 . C123 . 112.0(4) yes
C121 . C120 . C123 . 107.5(4) yes
C122 . C120 . C123 . 107.3(4) yes
C120 . C121 . H1211 . 109.9 no
C120 . C121 . H1212 . 108.6 no
H1211 . C121 . H1212 . 108.0 no
C120 . C121 . H1213 . 111.1 no
H1211 . C121 . H1213 . 110.2 no
H1212 . C121 . H1213 . 109.0 no
C120 . C122 . H1221 . 110.8 no
C120 . C122 . H1222 . 108.4 no
H1221 . C122 . H1222 . 109.6 no
C120 . C122 . H1223 . 109.2 no
H1221 . C122 . H1223 . 109.9 no
H1222 . C122 . H1223 . 108.8 no
C120 . C123 . H1231 . 110.2 no
C120 . C123 . H1232 . 110.7 no
H1231 . C123 . H1232 . 108.7 no
C120 . C123 . H1233 . 110.3 no
H1231 . C123 . H1233 . 108.4 no
H1232 . C123 . H1233 . 108.5 no
C22 . C220 . C221 . 110.6(4) yes
C22 . C220 . C222 . 110.9(4) yes
C221 . C220 . C222 . 107.6(4) yes
C22 . C220 . C223 . 110.3(3) yes
C221 . C220 . C223 . 110.8(4) yes
C222 . C220 . C223 . 106.6(4) yes
C220 . C221 . H2211 . 109.6 no
C220 . C221 . H2212 . 110.1 no
H2211 . C221 . H2212 . 108.2 no
C220 . C221 . H2213 . 110.5 no
H2211 . C221 . H2213 . 109.7 no
H2212 . C221 . H2213 . 108.7 no
C220 . C222 . H2221 . 108.5 no
C220 . C222 . H2222 . 109.2 no
H2221 . C222 . H2222 . 110.0 no
C220 . C222 . H2223 . 108.4 no
H2221 . C222 . H2223 . 110.3 no
H2222 . C222 . H2223 . 110.3 no
C220 . C223 . H2231 . 110.9 no
C220 . C223 . H2232 . 110.8 no
H2231 . C223 . H2232 . 107.0 no
C220 . C223 . H2233 . 111.1 no
H2231 . C223 . H2233 . 108.3 no
H2232 . C223 . H2233 . 108.7 no
C32 . C320 . C321 . 109.7(4) yes
C32 . C320 . C322 . 111.3(4) yes
C321 . C320 . C322 . 108.9(4) yes
C32 . C320 . C323 . 112.4(4) yes
C321 . C320 . C323 . 107.0(4) yes
C322 . C320 . C323 . 107.3(4) yes
C320 . C321 . H3211 . 109.5 no
C320 . C321 . H3212 . 110.2 no
H3211 . C321 . H3212 . 109.3 no
C320 . C321 . H3213 . 109.7 no
H3211 . C321 . H3213 . 108.8 no
H3212 . C321 . H3213 . 109.3 no
C320 . C322 . H3221 . 109.4 no
C320 . C322 . H3222 . 109.6 no
H3221 . C322 . H3222 . 109.5 no
C320 . C322 . H3223 . 109.8 no
H3221 . C322 . H3223 . 109.4 no
H3222 . C322 . H3223 . 109.2 no
C320 . C323 . H3231 . 111.2 no
C320 . C323 . H3232 . 109.5 no
H3231 . C323 . H3232 . 109.1 no
C320 . C323 . H3233 . 109.5 no
H3231 . C323 . H3233 . 109.6 no
H3232 . C323 . H3233 . 107.9 no
O43 . C430 . H4301 . 109.1 no
O43 . C430 . H4302 . 110.6 no
H4301 . C430 . H4302 . 108.5 no
O43 . C430 . H4303 . 110.1 no
H4301 . C430 . H4303 . 109.0 no
H4302 . C430 . H4303 . 109.5 no
O44 . C440 . H4401 . 109.3 no
O44 . C440 . H4402 . 109.8 no
H4401 . C440 . H4402 . 110.3 no
O44 . C440 . H4403 . 107.4 no
H4401 . C440 . H4403 . 110.3 no
H4402 . C440 . H4403 . 109.6 no
O45 . C450 . H4501 . 109.1 no
O45 . C450 . H4502 . 108.1 no
H4501 . C450 . H4502 . 111.1 no
O45 . C450 . H4503 . 108.7 no
H4501 . C450 . H4503 . 110.3 no
H4502 . C450 . H4503 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . Mn2 . 3.1726(8) yes
Mn1 . Mn3 . 3.2582(8) yes
Mn1 . O1 . 1.867(3) yes
Mn1 . O11 . 1.856(3) yes
Mn1 . N17 . 2.024(3) yes
Mn1 . O37 . 1.928(3) yes
Mn1 . O41 . 2.126(3) yes
Mn1 . N51 . 2.582(6) yes
Mn2 . Mn3 . 3.2686(8) yes
Mn2 . O1 . 1.901(3) yes
Mn2 . O17 . 1.911(3) yes
Mn2 . O21 . 1.898(3) yes
Mn2 . N27 . 2.012(3) yes
Mn2 . O40 . 2.208(3) yes
Mn2 . N61 . 2.355(3) yes
Mn3 . O1 . 1.897(3) yes
Mn3 . O27 . 1.921(3) yes
Mn3 . O31 . 1.884(3) yes
Mn3 . N37 . 1.991(3) yes
Mn3 . N71 . 2.403(3) yes
Mn3 . N81 . 2.349(3) yes
O11 . C11 . 1.319(5) yes
C11 . C12 . 1.426(6) yes
C11 . C16 . 1.420(6) yes
C12 . C13 . 1.386(6) yes
C12 . C120 . 1.533(6) yes
C13 . C14 . 1.384(7) yes
C13 . H131 . 0.923 no
C14 . C15 . 1.357(7) yes
C14 . H141 . 0.926 no
C15 . C16 . 1.396(6) yes
C15 . H151 . 0.920 no
C16 . C17 . 1.442(6) yes
O17 . N17 . 1.367(4) yes
N17 . C17 . 1.280(5) yes
C17 . H171 . 0.925 no
O21 . C21 . 1.329(5) yes
C21 . C22 . 1.427(5) yes
C21 . C26 . 1.409(6) yes
C22 . C23 . 1.391(6) yes
C22 . C220 . 1.527(6) yes
C23 . C24 . 1.380(6) yes
C23 . H231 . 0.935 no
C24 . C25 . 1.379(6) yes
C24 . H241 . 0.937 no
C25 . C26 . 1.403(6) yes
C25 . H251 . 0.946 no
C26 . C27 . 1.456(5) yes
O27 . N27 . 1.374(4) yes
N27 . C27 . 1.275(5) yes
C27 . H271 . 0.937 no
O31 . C31 . 1.321(4) yes
C31 . C32 . 1.429(5) yes
C31 . C36 . 1.412(6) yes
C32 . C33 . 1.391(5) yes
C32 . C320 . 1.534(6) yes
C33 . C34 . 1.379(6) yes
C33 . H331 . 0.935 no
C34 . C35 . 1.368(6) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.404(5) yes
C35 . H351 . 0.941 no
C36 . C37 . 1.454(5) yes
N37 . O37 . 1.367(4) yes
N37 . C37 . 1.293(5) yes
C37 . H371 . 0.929 no
O40 . C40 . 1.253(5) yes
C40 . O41 . 1.266(5) yes
C40 . C41 . 1.515(5) yes
C41 . C42 . 1.394(6) yes
C41 . C46 . 1.373(6) yes
C42 . C43 . 1.402(5) yes
C42 . H421 . 0.931 no
C43 . O43 . 1.358(5) yes
C43 . C44 . 1.383(6) yes
O43 . C430 . 1.418(6) yes
O44 . C44 . 1.388(5) yes
O44 . C440 . 1.397(6) yes
C44 . C45 . 1.389(7) yes
O45 . C45 . 1.355(5) yes
O45 . C450 . 1.416(7) yes
C45 . C46 . 1.405(6) yes
C46 . H461 . 0.927 no
N51 . C51 . 1.340(11) yes
N51 . C55 . 1.326(11) yes
C51 . C52 . 1.385(14) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.365(17) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.351(18) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.406(13) yes
C54 . H541 . 0.950 no
C55 . H551 . 0.950 no
N61 . C61 . 1.327(5) yes
N61 . C65 . 1.334(6) yes
C61 . C62 . 1.388(6) yes
C61 . H611 . 0.929 no
C62 . C63 . 1.364(8) yes
C62 . H621 . 0.923 no
C63 . C64 . 1.367(8) yes
C63 . H631 . 0.924 no
C64 . C65 . 1.376(7) yes
C64 . H641 . 0.933 no
C65 . H651 . 0.930 no
N71 . C71 . 1.336(6) yes
N71 . C75 . 1.321(6) yes
C71 . C72 . 1.380(7) yes
C71 . H711 . 0.933 no
C72 . C73 . 1.367(8) yes
C72 . H721 . 0.933 no
C73 . C74 . 1.367(8) yes
C73 . H731 . 0.931 no
C74 . C75 . 1.391(7) yes
C74 . H741 . 0.931 no
C75 . H751 . 0.929 no
N81 . C81 . 1.324(6) yes
N81 . C85 . 1.313(6) yes
C81 . C82 . 1.394(6) yes
C81 . H811 . 0.939 no
C82 . C83 . 1.358(8) yes
C82 . H821 . 0.938 no
C83 . C84 . 1.370(8) yes
C83 . H831 . 0.926 no
C84 . C85 . 1.393(7) yes
C84 . H841 . 0.935 no
C85 . H851 . 0.933 no
C120 . C121 . 1.535(6) yes
C120 . C122 . 1.543(7) yes
C120 . C123 . 1.531(7) yes
C121 . H1211 . 0.956 no
C121 . H1212 . 0.961 no
C121 . H1213 . 0.963 no
C122 . H1221 . 0.959 no
C122 . H1222 . 0.963 no
C122 . H1223 . 0.960 no
C123 . H1231 . 0.955 no
C123 . H1232 . 0.953 no
C123 . H1233 . 0.959 no
C220 . C221 . 1.539(6) yes
C220 . C222 . 1.545(6) yes
C220 . C223 . 1.523(6) yes
C221 . H2211 . 0.963 no
C221 . H2212 . 0.959 no
C221 . H2213 . 0.964 no
C222 . H2221 . 0.966 no
C222 . H2222 . 0.972 no
C222 . H2223 . 0.970 no
C223 . H2231 . 0.963 no
C223 . H2232 . 0.962 no
C223 . H2233 . 0.971 no
C320 . C321 . 1.528(6) yes
C320 . C322 . 1.533(6) yes
C320 . C323 . 1.533(6) yes
C321 . H3211 . 0.970 no
C321 . H3212 . 0.958 no
C321 . H3213 . 0.962 no
C322 . H3221 . 0.961 no
C322 . H3222 . 0.958 no
C322 . H3223 . 0.957 no
C323 . H3231 . 0.956 no
C323 . H3232 . 0.957 no
C323 . H3233 . 0.970 no
C430 . H4301 . 0.959 no
C430 . H4302 . 0.962 no
C430 . H4303 . 0.961 no
C440 . H4401 . 0.963 no
C440 . H4402 . 0.954 no
C440 . H4403 . 0.955 no
C450 . H4501 . 0.960 no
C450 . H4502 . 0.965 no
C450 . H4503 . 0.962 no
