#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:17:43 +0100 (dom 24 de nov de 2019) $
#$Revision: 237771 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/75/7237560.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_7237560
loop_
_publ_author_name
'Zhang, Daopeng'
'Cano, Joan'
'Lan, Wenlong'
'Liu, Hui'
'Sun, Fenggang'
'Dong, Yunhui'
'Zhou, Zhen'
'Yang, Lu'
'Liu, Qingyun'
'Jiang, Jianzhuang'
_publ_section_title
;
 Unconventional dihydrogen-bond interaction induced cyanide-bridged chiral
 nano-sized magnetic molecular wheel: synthesis, crystal structure and
 systematic theoretical magnetism investigation
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3623
_journal_paper_doi               10.1039/C8TC05650A
_journal_volume                  7
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety
C228H204Mn6N36O24Ru6,C18H15P,6(C2H3N),6(CH4O),12H2O
_chemical_formula_sum            'C264 H289 Mn6 N42 O43 P Ru6'
_chemical_formula_weight         5705.40
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-12 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   26.526(2)
_cell_length_b                   26.526(2)
_cell_length_c                   11.595(2)
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.712
_cell_volume                     7065.5(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13669
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         8273
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0687
_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)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                6101
_reflns_number_total             8273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc05650a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7065.1(15)
_cod_original_sg_symbol_H-M      P3
_cod_database_code               7237560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 0.97983(13) 0.71395(12) 0.2584(2) 0.0440(7) Uani 1 1 d .
Mn2 Mn 0.93407(13) 0.31739(13) 0.0833(2) 0.0444(7) Uani 1 1 d .
Ru1 Ru 1.16290(7) 0.92550(7) 0.16323(9) 0.0470(4) Uani 1 1 d .
Ru2 Ru 0.90008(7) 0.49516(7) 0.18307(9) 0.0437(4) Uani 1 1 d .
P1 P 0.3333 0.6667 0.4070(14) 0.158(6) Uani 1 3 d S
O1 O 1.1939(6) 0.9390(6) 0.3270(12) 0.062(4) Uani 1 1 d .
O2 O 1.1264(5) 0.9732(5) 0.1810(9) 0.044(3) Uani 1 1 d .
O3 O 1.0325(6) 0.6944(7) 0.3222(13) 0.069(4) Uani 1 1 d .
O4 O 0.9574(6) 0.7271(6) 0.4013(11) 0.052(3) Uani 1 1 d .
O5 O 0.8109(5) 0.4544(5) 0.1682(10) 0.052(3) Uani 1 1 d .
O6 O 0.9193(7) 0.5291(6) 0.0235(11) 0.063(4) Uani 1 1 d .
O7 O 0.8970(6) 0.2891(6) -0.0621(10) 0.048(3) Uani 1 1 d .
O8 O 1.0078(7) 0.3730(7) 0.0154(13) 0.072(4) Uani 1 1 d .
O9 O 0.9763(15) 0.6192(13) 0.5259(16) 0.173(11) Uani 1 1 d .
H2O9 H 0.9984 0.6277 0.5845 0.207 Uiso 1 1 d R
O10 O 0.5749(19) 0.168(3) 0.717(3) 0.45(4) Uani 1 1 d .
H110 H 0.5881 0.1841 0.7847 0.537 Uiso 1 1 d R
H210 H 0.5961 0.1542 0.6927 0.537 Uiso 1 1 d R
O11 O 0.5922(14) 0.2119(18) 0.901(3) 0.280(19) Uani 1 1 d .
H111 H 0.5633 0.1966 0.9517 0.336 Uiso 1 1 d R
H211 H 0.6212 0.2120 0.9369 0.336 Uiso 1 1 d R
O12 O 0.3333 0.6667 0.972(9) 0.48(7) Uani 1 3 d S
H112 H 0.3333 0.6667 1.0452 0.580 Uiso 1 3 d SR
H212 H 0.3028 0.6360 0.9485 0.580 Uiso 1 1 d R
O13 O 0.1112(14) 0.7562(13) 0.722(3) 0.238(19) Uani 1 1 d .
H213 H 0.1236 0.7322 0.6988 0.286 Uiso 1 1 d R
H113 H 0.1001 0.7451 0.7920 0.286 Uiso 1 1 d R
O14 O 0.0838(14) 0.7820(12) 0.582(3) 0.217(13) Uani 1 1 d .
H114 H 0.1085 0.7856 0.5314 0.261 Uiso 1 1 d R
H214 H 0.0502 0.7638 0.5515 0.261 Uiso 1 1 d R
O15 O 1.0131(18) 0.3070(16) 0.802(3) 0.232(17) Uani 1 1 d .
H115 H 1.0462 0.3117 0.8204 0.279 Uiso 1 1 d R
N1 N 1.0487(8) 0.8077(8) 0.2409(14) 0.056(4) Uani 1 1 d .
N2 N 0.9659(8) 0.2522(7) 0.0921(14) 0.055(4) Uani 1 1 d .
N3 N 1.1936(8) 0.8724(8) 0.1286(16) 0.065(5) Uani 1 1 d .
N4 N 1.1418(8) 0.9120(8) 0.0016(15) 0.053(4) Uani 1 1 d .
N5 N 0.9974(8) 0.6999(7) 0.0951(15) 0.061(5) Uani 1 1 d .
N6 N 0.9244(6) 0.7328(6) 0.1739(11) 0.038(4) Uani 1 1 d .
N7 N 0.9088(7) 0.6154(7) 0.2592(14) 0.046(4) Uani 1 1 d .
N8 N 0.9025(8) 0.3822(8) 0.0994(16) 0.062(5) Uani 1 1 d .
N9 N 0.8910(7) 0.4727(7) 0.3521(13) 0.043(4) Uani 1 1 d .
N10 N 0.9854(8) 0.5263(6) 0.2123(17) 0.056(5) Uani 1 1 d .
N11 N 0.9651(7) 0.3430(8) 0.2375(13) 0.056(4) Uani 1 1 d .
N12 N 0.8636(6) 0.2610(6) 0.1663(12) 0.037(3) Uani 1 1 d .
N13 N 0.0700(16) 0.9138(14) 0.6549(18) 0.182(13) Uani 1 1 d .
N14 N -0.022(2) 0.4152(17) 0.763(4) 0.27(3) Uani 1 1 d .
C1 C 1.0883(7) 0.8496(7) 0.2121(14) 0.036(4) Uani 1 1 d .
C2 C 1.2409(8) 0.9963(8) 0.1144(15) 0.042(4) Uani 1 1 d .
C3 C 1.2111(9) 0.8478(9) 0.203(2) 0.064(6) Uani 1 1 d .
H3 H 1.2210 0.8207 0.1776 0.077 Uiso 1 1 calc R
C4 C 1.2159(9) 0.8619(10) 0.3296(19) 0.063(6) Uani 1 1 d .
C5 C 1.2355(12) 0.8289(12) 0.390(2) 0.082(7) Uani 1 1 d .
H5 H 1.2378 0.7989 0.3536 0.099 Uiso 1 1 calc R
C6 C 1.2509(14) 0.8417(15) 0.502(3) 0.116(11) Uani 1 1 d .
H6 H 1.2651 0.8215 0.5442 0.139 Uiso 1 1 calc R
C7 C 1.2445(11) 0.8881(12) 0.556(2) 0.084(7) Uani 1 1 d .
H7 H 1.2540 0.8972 0.6338 0.101 Uiso 1 1 calc R
C8 C 1.2250(11) 0.9176(11) 0.495(2) 0.086(7) Uani 1 1 d .
H8 H 1.2215 0.9473 0.5301 0.103 Uiso 1 1 calc R
C9 C 1.2098(9) 0.9043(9) 0.379(2) 0.069(7) Uani 1 1 d .
C10 C 1.1977(11) 0.8629(11) 0.012(2) 0.087(8) Uani 1 1 d .
H10A H 1.1959 0.8258 0.0006 0.105 Uiso 1 1 calc R
H10B H 1.2342 0.8934 -0.0194 0.105 Uiso 1 1 calc R
C11 C 1.1411(10) 0.8630(10) -0.0535(17) 0.068(7) Uani 1 1 d .
H11A H 1.1472 0.8688 -0.1360 0.081 Uiso 1 1 calc R
H11B H 1.1049 0.8272 -0.0389 0.081 Uiso 1 1 calc R
C12 C 1.1299(8) 0.9445(10) -0.0620(17) 0.054(6) Uani 1 1 d .
H12 H 1.1247 0.9358 -0.1403 0.065 Uiso 1 1 calc R
C13 C 1.1238(7) 0.9930(9) -0.0238(17) 0.049(5) Uani 1 1 d .
C14 C 1.1158(9) 1.0269(11) -0.107(2) 0.080(8) Uani 1 1 d .
H14 H 1.1158 1.0184 -0.1844 0.096 Uiso 1 1 calc R
C15 C 1.1075(9) 1.0753(11) -0.073(2) 0.064(6) Uani 1 1 d .
H15 H 1.1035 1.0991 -0.1263 0.077 Uiso 1 1 calc R
C16 C 1.1063(10) 1.0827(12) 0.034(2) 0.084(8) Uani 1 1 d .
H16 H 1.1009 1.1135 0.0557 0.100 Uiso 1 1 calc R
C17 C 1.1119(9) 1.0505(9) 0.127(2) 0.060(5) Uani 1 1 d .
H17 H 1.1101 1.0600 0.2039 0.072 Uiso 1 1 calc R
C18 C 1.1204(7) 1.0027(8) 0.0973(14) 0.041(4) Uani 1 1 d .
C19 C 0.8947(7) 0.7529(7) 0.2259(14) 0.032(4) Uani 1 1 d .
H19 H 0.8710 0.7608 0.1793 0.038 Uiso 1 1 calc R
C20 C 0.8942(9) 0.7638(9) 0.3424(15) 0.048(5) Uani 1 1 d .
C21 C 0.8605(10) 0.7881(10) 0.3783(17) 0.060(6) Uani 1 1 d .
H21 H 0.8396 0.7945 0.3214 0.072 Uiso 1 1 calc R
C22 C 0.8554(9) 0.8026(9) 0.4836(18) 0.064(6) Uani 1 1 d .
H22 H 0.8320 0.8182 0.5030 0.077 Uiso 1 1 calc R
C23 C 0.8907(12) 0.7919(10) 0.5695(15) 0.070(7) Uani 1 1 d .
H23 H 0.8890 0.7999 0.6471 0.084 Uiso 1 1 calc R
C24 C 0.9260(11) 0.7699(10) 0.5343(18) 0.070(7) Uani 1 1 d .
H24 H 0.9505 0.7679 0.5891 0.084 Uiso 1 1 calc R
C25 C 0.9274(9) 0.7514(9) 0.4276(18) 0.052(5) Uani 1 1 d .
C26 C 0.9341(8) 0.7354(7) 0.0506(15) 0.056(5) Uani 1 1 d .
H26 H 0.9672 0.7739 0.0327 0.067 Uiso 1 1 calc R
C27 C 0.8793(9) 0.7273(10) -0.0244(15) 0.063(6) Uani 1 1 d .
H27A H 0.8452 0.6902 -0.0067 0.076 Uiso 1 1 calc R
H27B H 0.8708 0.7580 -0.0063 0.076 Uiso 1 1 calc R
C28 C 0.8946(11) 0.7298(9) -0.1499(14) 0.079(7) Uani 1 1 d .
H28A H 0.9270 0.7681 -0.1677 0.094 Uiso 1 1 calc R
H28B H 0.8616 0.7238 -0.1964 0.094 Uiso 1 1 calc R
C29 C 0.9105(12) 0.6843(8) -0.1802(14) 0.088(7) Uani 1 1 d .
H29A H 0.9180 0.6858 -0.2624 0.106 Uiso 1 1 calc R
H29B H 0.8780 0.6460 -0.1624 0.106 Uiso 1 1 calc R
C30 C 0.9655(12) 0.6935(11) -0.1129(19) 0.088(7) Uani 1 1 d .
H30A H 0.9749 0.6637 -0.1338 0.106 Uiso 1 1 calc R
H30B H 0.9986 0.7313 -0.1308 0.106 Uiso 1 1 calc R
C31 C 0.9507(9) 0.6895(8) 0.0161(13) 0.068(5) Uani 1 1 d .
H31 H 0.9174 0.6508 0.0317 0.082 Uiso 1 1 calc R
C32 C 1.0406(10) 0.6945(9) 0.062(2) 0.069(6) Uani 1 1 d .
H32 H 1.0445 0.6899 -0.0164 0.083 Uiso 1 1 calc R
C33 C 1.0832(10) 0.6953(10) 0.140(3) 0.077(7) Uani 1 1 d .
C34 C 1.0774(11) 0.6925(10) 0.264(3) 0.082(8) Uani 1 1 d .
C35 C 1.1165(13) 0.6836(12) 0.332(3) 0.098(9) Uani 1 1 d .
H35 H 1.1122 0.6785 0.4119 0.118 Uiso 1 1 calc R
C36 C 1.1653(12) 0.6829(12) 0.269(2) 0.091(8) Uani 1 1 d .
H36 H 1.1924 0.6772 0.3094 0.109 Uiso 1 1 calc R
C37 C 1.1697(12) 0.6905(15) 0.157(3) 0.106(9) Uani 1 1 d .
H37 H 1.2030 0.6953 0.1203 0.127 Uiso 1 1 calc R
C38 C 1.1288(12) 0.6915(12) 0.095(3) 0.094(8) Uani 1 1 d .
H38 H 1.1311 0.6894 0.0157 0.113 Uiso 1 1 calc R
C39 C 0.9032(7) 0.5717(9) 0.2316(15) 0.043(4) Uani 1 1 d .
C40 C 0.8971(8) 0.4211(10) 0.1241(15) 0.050(5) Uani 1 1 d .
C41 C 1.0223(10) 0.5421(9) 0.138(2) 0.065(6) Uani 1 1 d .
H41 H 1.0589 0.5512 0.1656 0.078 Uiso 1 1 calc R
C42 C 1.0204(12) 0.5490(11) 0.022(3) 0.083(8) Uani 1 1 d .
C43 C 1.0681(12) 0.5660(12) -0.054(3) 0.093(9) Uani 1 1 d .
H43 H 1.1031 0.5722 -0.0235 0.111 Uiso 1 1 calc R
C44 C 1.0654(14) 0.5734(13) -0.165(3) 0.103(10) Uani 1 1 d .
H44 H 1.0984 0.5837 -0.2097 0.124 Uiso 1 1 calc R
C45 C 1.0200(18) 0.5672(16) -0.215(3) 0.123(12) Uani 1 1 d .
H45 H 1.0209 0.5719 -0.2948 0.148 Uiso 1 1 calc R
C46 C 0.9671(12) 0.5531(10) -0.1538(19) 0.084(8) Uani 1 1 d .
H46 H 0.9353 0.5509 -0.1922 0.101 Uiso 1 1 calc R
C47 C 0.9651(10) 0.5426(8) -0.0318(19) 0.061(6) Uani 1 1 d .
C48 C 0.9950(9) 0.5261(10) 0.3430(18) 0.067(6) Uani 1 1 d .
H48A H 1.0301 0.5243 0.3575 0.081 Uiso 1 1 calc R
H48B H 1.0000 0.5617 0.3768 0.081 Uiso 1 1 calc R
C49 C 0.9480(9) 0.4789(9) 0.3930(18) 0.060(6) Uani 1 1 d .
H49A H 0.9506 0.4834 0.4762 0.071 Uiso 1 1 calc R
H49B H 0.9490 0.4438 0.3740 0.071 Uiso 1 1 calc R
C50 C 0.8470(11) 0.4611(8) 0.4121(16) 0.057(6) Uani 1 1 d .
H50 H 0.8495 0.4553 0.4906 0.068 Uiso 1 1 calc R
C51 C 0.7931(9) 0.4559(8) 0.3722(14) 0.046(5) Uani 1 1 d .
C52 C 0.7538(11) 0.4503(10) 0.4590(16) 0.061(6) Uani 1 1 d .
H52 H 0.7643 0.4531 0.5362 0.073 Uiso 1 1 calc R
C53 C 0.7050(12) 0.4417(10) 0.432(2) 0.079(8) Uani 1 1 d .
H53 H 0.6786 0.4349 0.4906 0.095 Uiso 1 1 calc R
C54 C 0.6848(10) 0.4415(9) 0.306(2) 0.066(6) Uani 1 1 d .
H54 H 0.6497 0.4392 0.2871 0.079 Uiso 1 1 calc R
C55 C 0.7222(9) 0.4447(8) 0.232(2) 0.061(6) Uani 1 1 d .
H55 H 0.7112 0.4415 0.1554 0.073 Uiso 1 1 calc R
C56 C 0.7770(8) 0.4525(8) 0.2539(16) 0.045(5) Uani 1 1 d .
C57 C 1.0174(11) 0.3899(10) 0.2600(18) 0.071(7) Uani 1 1 d .
H57 H 1.0271 0.4009 0.3365 0.086 Uiso 1 1 calc R
C58 C 1.0567(11) 0.4221(11) 0.177(2) 0.071(6) Uani 1 1 d .
C59 C 1.0544(11) 0.4130(10) 0.066(2) 0.068(6) Uani 1 1 d .
C60 C 1.1010(12) 0.4504(12) -0.009(3) 0.101(9) Uani 1 1 d .
H60 H 1.0954 0.4441 -0.0885 0.121 Uiso 1 1 calc R
C61 C 1.1495(13) 0.4918(12) 0.025(3) 0.110(9) Uani 1 1 d .
H61 H 1.1802 0.5134 -0.0252 0.132 Uiso 1 1 calc R
C62 C 1.1543(17) 0.5031(16) 0.142(3) 0.122(11) Uani 1 1 d .
H62 H 1.1885 0.5351 0.1680 0.146 Uiso 1 1 calc R
C63 C 1.1108(12) 0.4695(10) 0.228(3) 0.103(11) Uani 1 1 d .
H63 H 1.1162 0.4769 0.3063 0.124 Uiso 1 1 calc R
C64 C 0.8144(8) 0.2304(9) 0.1234(14) 0.041(4) Uani 1 1 d .
H64 H 0.7852 0.2052 0.1735 0.049 Uiso 1 1 calc R
C65 C 0.7972(8) 0.2294(9) 0.0041(14) 0.043(4) Uani 1 1 d .
C66 C 0.8396(9) 0.2612(8) -0.0805(15) 0.042(5) Uani 1 1 d .
C67 C 0.8225(10) 0.2591(9) -0.1964(15) 0.058(6) Uani 1 1 d .
H67 H 0.8496 0.2747 -0.2557 0.069 Uiso 1 1 calc R
C68 C 0.7644(12) 0.2332(11) -0.2172(19) 0.072(6) Uani 1 1 d .
H68 H 0.7520 0.2364 -0.2904 0.086 Uiso 1 1 calc R
C69 C 0.7273(10) 0.2054(10) -0.142(2) 0.070(6) Uani 1 1 d .
H69 H 0.6884 0.1864 -0.1644 0.084 Uiso 1 1 calc R
C70 C 0.7402(9) 0.2007(10) -0.0261(15) 0.055(5) Uani 1 1 d .
H70 H 0.7110 0.1790 0.0272 0.066 Uiso 1 1 calc R
C71 C 0.8780(9) 0.2539(8) 0.2926(13) 0.056(5) Uani 1 1 d .
H71 H 0.8986 0.2318 0.2910 0.067 Uiso 1 1 calc R
C72 C 0.9197(7) 0.3133(8) 0.3295(12) 0.059(4) Uani 1 1 d .
H72 H 0.8981 0.3343 0.3345 0.071 Uiso 1 1 calc R
C73 C 0.9429(11) 0.3136(12) 0.4514(14) 0.081(7) Uani 1 1 d .
H73A H 0.9658 0.2943 0.4504 0.098 Uiso 1 1 calc R
H73B H 0.9678 0.3534 0.4771 0.098 Uiso 1 1 calc R
C74 C 0.8929(9) 0.2829(10) 0.5316(13) 0.082(6) Uani 1 1 d .
H74A H 0.8728 0.3048 0.5377 0.098 Uiso 1 1 calc R
H74B H 0.9075 0.2815 0.6076 0.098 Uiso 1 1 calc R
C75 C 0.8498(11) 0.2211(11) 0.4930(16) 0.082(7) Uani 1 1 d .
H75A H 0.8170 0.2037 0.5454 0.098 Uiso 1 1 calc R
H75B H 0.8685 0.1976 0.4937 0.098 Uiso 1 1 calc R
C76 C 0.8281(8) 0.2231(9) 0.3667(13) 0.049(5) Uani 1 1 d .
H76A H 0.8035 0.1838 0.3382 0.059 Uiso 1 1 calc R
H76B H 0.8056 0.2427 0.3676 0.059 Uiso 1 1 calc R
C77 C 0.2665(17) 0.6438(19) 0.470(3) 0.161(11) Uani 1 1 d .
C78 C 0.1949(18) 0.6560(16) 0.587(2) 0.147(10) Uani 1 1 d .
H78 H 0.1877 0.6798 0.6351 0.177 Uiso 1 1 calc R
C79 C 0.1489(17) 0.5994(18) 0.554(3) 0.163(12) Uani 1 1 d .
H79 H 0.1110 0.5852 0.5795 0.195 Uiso 1 1 calc R
C80 C 0.163(2) 0.5689(18) 0.487(3) 0.180(13) Uani 1 1 d .
H80 H 0.1327 0.5321 0.4656 0.216 Uiso 1 1 calc R
C81 C 0.2185(19) 0.5865(17) 0.442(2) 0.152(11) Uani 1 1 d .
H81 H 0.2246 0.5614 0.3958 0.183 Uiso 1 1 calc R
C82 C 0.2498(16) 0.6741(14) 0.546(2) 0.144(10) Uani 1 1 d .
H82 H 0.2791 0.7104 0.5709 0.172 Uiso 1 1 calc R
C83 C 0.9284(17) 0.6104(14) 0.560(2) 0.134(14) Uani 1 1 d .
H83A H 0.9207 0.5933 0.6353 0.200 Uiso 1 1 calc R
H83B H 0.8986 0.5845 0.5074 0.200 Uiso 1 1 calc R
H83C H 0.9285 0.6467 0.5630 0.200 Uiso 1 1 calc R
C84 C 0.0401(18) 0.4589(17) 0.575(3) 0.167(15) Uani 1 1 d .
H84A H 0.0250 0.4766 0.5240 0.250 Uiso 1 1 calc R
H84B H 0.0408 0.4272 0.5365 0.250 Uiso 1 1 calc R
H84C H 0.0789 0.4873 0.5981 0.250 Uiso 1 1 calc R
C85 C 0.0036(15) 0.4373(13) 0.675(3) 0.127(12) Uani 1 1 d .
C86 C 0.0411(15) 0.9103(13) 0.4334(15) 0.157(16) Uani 1 1 d .
H86A H 0.0025 0.9046 0.4378 0.236 Uiso 1 1 calc R
H86B H 0.0402 0.8783 0.3929 0.236 Uiso 1 1 calc R
H86C H 0.0659 0.9459 0.3929 0.236 Uiso 1 1 calc R
C87 C 0.0654(10) 0.9139(9) 0.5584(16) 0.089(6) Uani 1 1 d .
C88 C 0.9846(19) 0.2464(16) 0.778(3) 0.151(14) Uani 1 1 d .
H88A H 1.0043 0.2293 0.8168 0.227 Uiso 1 1 calc R
H88B H 0.9854 0.2408 0.6961 0.227 Uiso 1 1 calc R
H88C H 0.9450 0.2283 0.8036 0.227 Uiso 1 1 calc R
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O4 Mn1 O3 93.0(6) . .
O4 Mn1 N6 92.7(6) . .
O3 Mn1 N6 174.3(6) . .
O4 Mn1 N5 174.2(7) . .
O3 Mn1 N5 92.6(7) . .
N6 Mn1 N5 81.6(7) . .
O4 Mn1 N1 91.9(6) . .
O3 Mn1 N1 92.1(7) . .
N6 Mn1 N1 88.4(6) . .
N5 Mn1 N1 89.1(7) . .
O4 Mn1 N7 93.0(6) . .
O3 Mn1 N7 89.1(6) . .
N6 Mn1 N7 89.9(6) . .
N5 Mn1 N7 85.9(6) . .
N1 Mn1 N7 174.9(6) . .
O7 Mn2 O8 93.8(6) . .
O7 Mn2 N11 175.0(6) . .
O8 Mn2 N11 91.0(7) . .
O7 Mn2 N12 91.5(6) . .
O8 Mn2 N12 174.2(7) . .
N11 Mn2 N12 83.8(7) . .
O7 Mn2 N8 93.3(6) . .
O8 Mn2 N8 94.1(7) . .
N11 Mn2 N8 84.9(7) . .
N12 Mn2 N8 88.0(6) . .
O7 Mn2 N2 93.1(6) . .
O8 Mn2 N2 88.9(7) . .
N11 Mn2 N2 88.4(7) . .
N12 Mn2 N2 88.5(6) . .
N8 Mn2 N2 172.7(6) . .
N4 Ru1 O2 91.8(6) . .
N4 Ru1 N3 81.7(8) . .
O2 Ru1 N3 172.9(7) . .
N4 Ru1 O1 172.8(7) . .
O2 Ru1 O1 94.3(5) . .
N3 Ru1 O1 92.4(7) . .
N4 Ru1 C2 88.2(7) . .
O2 Ru1 C2 92.0(6) . .
N3 Ru1 C2 90.6(7) . .
O1 Ru1 C2 87.9(6) . .
N4 Ru1 C1 92.1(7) . .
O2 Ru1 C1 93.4(6) . .
N3 Ru1 C1 84.1(7) . .
O1 Ru1 C1 91.2(6) . .
C2 Ru1 C1 174.6(7) . .
O6 Ru2 N10 89.4(7) . .
O6 Ru2 N9 171.2(7) . .
N10 Ru2 N9 84.3(7) . .
O6 Ru2 C40 90.1(7) . .
N10 Ru2 C40 86.9(7) . .
N9 Ru2 C40 95.7(7) . .
O6 Ru2 O5 97.2(6) . .
N10 Ru2 O5 172.3(6) . .
N9 Ru2 O5 89.5(6) . .
C40 Ru2 O5 89.1(6) . .
O6 Ru2 C39 86.2(6) . .
N10 Ru2 C39 93.8(7) . .
N9 Ru2 C39 88.0(7) . .
C40 Ru2 C39 176.3(7) . .
O5 Ru2 C39 90.6(6) . .
C77 P1 C77 103.3(14) . 3_565
C77 P1 C77 103.3(14) . 2_665
C77 P1 C77 103.3(15) 3_565 2_665
C9 O1 Ru1 122.9(14) . .
C18 O2 Ru1 124.0(11) . .
C34 O3 Mn1 126.3(16) . .
C25 O4 Mn1 130.0(12) . .
C56 O5 Ru2 122.6(11) . .
C47 O6 Ru2 126.2(15) . .
C66 O7 Mn2 125.4(11) . .
C59 O8 Mn2 128.8(15) . .
C83 O9 H2O9 107.7 . .
H110 O10 H210 108.3 . .
H111 O11 H211 104.1 . .
H112 O12 H212 108.4 . .
H112 O12 H112 0.0 . .
H212 O12 H112 108.4 . .
H112 O12 H212 108.4 . .
H212 O12 H212 0.0 . .
H112 O12 H212 108.4 . .
H213 O13 H113 103.1 . .
H114 O14 H214 107.7 . .
C88 O15 H115 98.0 . .
C1 N1 Mn1 163.2(16) . .
C2 N2 Mn2 146.4(15) 2_755 .
C3 N3 C10 118(2) . .
C3 N3 Ru1 126.6(15) . .
C10 N3 Ru1 115.0(16) . .
C12 N4 C11 117.0(18) . .
C12 N4 Ru1 125.0(14) . .
C11 N4 Ru1 118.0(15) . .
C32 N5 C31 121.0(18) . .
C32 N5 Mn1 126.9(17) . .
C31 N5 Mn1 111.8(12) . .
C19 N6 C26 124.6(16) . .
C19 N6 Mn1 122.6(11) . .
C26 N6 Mn1 110.9(12) . .
C39 N7 Mn1 139.5(14) . .
C40 N8 Mn2 164.4(17) . .
C50 N9 C49 127.4(18) . .
C50 N9 Ru2 124.5(14) . .
C49 N9 Ru2 107.8(12) . .
C41 N10 C48 126(2) . .
C41 N10 Ru2 124.9(17) . .
C48 N10 Ru2 108.6(13) . .
C57 N11 C72 122.2(16) . .
C57 N11 Mn2 124.2(15) . .
C72 N11 Mn2 112.3(11) . .
C64 N12 C71 122.7(15) . .
C64 N12 Mn2 126.1(12) . .
C71 N12 Mn2 110.9(11) . .
N1 C1 Ru1 177.7(17) . .
N2 C2 Ru1 175.0(17) 3_775 .
N3 C3 C4 122(2) . .
N3 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C9 C4 C5 123(2) . .
C9 C4 C3 127(2) . .
C5 C4 C3 110(2) . .
C6 C5 C4 119(3) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 118(3) . .
C5 C6 H6 120.9 . .
C7 C6 H6 120.9 . .
C8 C7 C6 120(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 121(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
O1 C9 C4 126(2) . .
O1 C9 C8 114(2) . .
C4 C9 C8 119(2) . .
N3 C10 C11 106.7(18) . .
N3 C10 H10A 110.4 . .
C11 C10 H10A 110.4 . .
N3 C10 H10B 110.4 . .
C11 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
N4 C11 C10 101.1(16) . .
N4 C11 H11A 111.6 . .
C10 C11 H11A 111.6 . .
N4 C11 H11B 111.6 . .
C10 C11 H11B 111.6 . .
H11A C11 H11B 109.4 . .
N4 C12 C13 126.6(18) . .
N4 C12 H12 116.7 . .
C13 C12 H12 116.7 . .
C14 C13 C18 121(2) . .
C14 C13 C12 119(2) . .
C18 C13 C12 120.1(17) . .
C13 C14 C15 121(2) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 116(2) . .
C16 C15 H15 122.2 . .
C14 C15 H15 122.2 . .
C15 C16 C17 129(2) . .
C15 C16 H16 115.4 . .
C17 C16 H16 115.4 . .
C16 C17 C18 117(2) . .
C16 C17 H17 121.5 . .
C18 C17 H17 121.5 . .
O2 C18 C13 125.7(17) . .
O2 C18 C17 117.9(16) . .
C13 C18 C17 116.4(18) . .
N6 C19 C20 127.7(16) . .
N6 C19 H19 116.2 . .
C20 C19 H19 116.2 . .
C19 C20 C21 117.5(16) . .
C19 C20 C25 122.7(18) . .
C21 C20 C25 119.8(18) . .
C22 C21 C20 127(2) . .
C22 C21 H21 116.7 . .
C20 C21 H21 116.7 . .
C21 C22 C23 113.6(19) . .
C21 C22 H22 123.2 . .
C23 C22 H22 123.2 . .
C24 C23 C22 120.3(16) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 125(2) . .
C25 C24 H24 117.4 . .
C23 C24 H24 117.4 . .
O4 C25 C24 123(2) . .
O4 C25 C20 123.0(19) . .
C24 C25 C20 114(2) . .
N6 C26 C31 109.4(14) . .
N6 C26 C27 113.6(15) . .
C31 C26 C27 110.4(14) . .
N6 C26 H26 107.8 . .
C31 C26 H26 107.8 . .
C27 C26 H26 107.8 . .
C28 C27 C26 108.2(18) . .
C28 C27 H27A 110.1 . .
C26 C27 H27A 110.1 . .
C28 C27 H27B 110.1 . .
C26 C27 H27B 110.1 . .
H27A C27 H27B 108.4 . .
C27 C28 C29 111.6(17) . .
C27 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C28 C29 C30 111.9(17) . .
C28 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
C28 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C31 C30 C29 106.8(18) . .
C31 C30 H30A 110.4 . .
C29 C30 H30A 110.4 . .
C31 C30 H30B 110.4 . .
C29 C30 H30B 110.4 . .
H30A C30 H30B 108.6 . .
N5 C31 C30 115.9(17) . .
N5 C31 C26 103.9(14) . .
C30 C31 C26 111.3(15) . .
N5 C31 H31 108.5 . .
C30 C31 H31 108.5 . .
C26 C31 H31 108.5 . .
N5 C32 C33 123(2) . .
N5 C32 H32 118.3 . .
C33 C32 H32 118.3 . .
C38 C33 C32 119(3) . .
C38 C33 C34 116(3) . .
C32 C33 C34 124(2) . .
O3 C34 C35 117(3) . .
O3 C34 C33 123(2) . .
C35 C34 C33 120(3) . .
C34 C35 C36 116(3) . .
C34 C35 H35 121.9 . .
C36 C35 H35 121.9 . .
C37 C36 C35 120(3) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C38 C37 C36 122(3) . .
C38 C37 H37 118.9 . .
C36 C37 H37 118.9 . .
C37 C38 C33 125(3) . .
C37 C38 H38 117.6 . .
C33 C38 H38 117.6 . .
N7 C39 Ru2 175.4(16) . .
N8 C40 Ru2 170.5(17) . .
N10 C41 C42 132(2) . .
N10 C41 H41 114.0 . .
C42 C41 H41 114.0 . .
C41 C42 C43 125(3) . .
C41 C42 C47 119(2) . .
C43 C42 C47 116(3) . .
C44 C43 C42 124(3) . .
C44 C43 H43 118.2 . .
C42 C43 H43 118.2 . .
C45 C44 C43 123(3) . .
C45 C44 H44 118.4 . .
C43 C44 H44 118.4 . .
C44 C45 C46 123(3) . .
C44 C45 H45 118.5 . .
C46 C45 H45 118.5 . .
C47 C46 C45 118(3) . .
C47 C46 H46 120.9 . .
C45 C46 H46 120.9 . .
O6 C47 C46 120(2) . .
O6 C47 C42 124(2) . .
C46 C47 C42 116(2) . .
C49 C48 N10 110.0(18) . .
C49 C48 H48A 109.7 . .
N10 C48 H48A 109.7 . .
C49 C48 H48B 109.7 . .
N10 C48 H48B 109.7 . .
H48A C48 H48B 108.2 . .
C48 C49 N9 111.5(17) . .
C48 C49 H49A 109.3 . .
N9 C49 H49A 109.3 . .
C48 C49 H49B 109.3 . .
N9 C49 H49B 109.3 . .
H49A C49 H49B 108.0 . .
N9 C50 C51 126.9(18) . .
N9 C50 H50 116.6 . .
C51 C50 H50 116.6 . .
C52 C51 C56 119.9(18) . .
C52 C51 C50 115.4(17) . .
C56 C51 C50 124.6(16) . .
C53 C52 C51 119.3(19) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C52 C53 C54 125(2) . .
C52 C53 H53 117.6 . .
C54 C53 H53 117.6 . .
C55 C54 C53 112(2) . .
C55 C54 H54 124.1 . .
C53 C54 H54 124.1 . .
C54 C55 C56 128(2) . .
C54 C55 H55 116.2 . .
C56 C55 H55 116.2 . .
O5 C56 C55 120.9(18) . .
O5 C56 C51 122.8(16) . .
C55 C56 C51 116.2(17) . .
N11 C57 C58 124(2) . .
N11 C57 H57 118.2 . .
C58 C57 H57 118.2 . .
C59 C58 C57 129(2) . .
C59 C58 C63 119(3) . .
C57 C58 C63 112(3) . .
O8 C59 C58 122(2) . .
O8 C59 C60 116(3) . .
C58 C59 C60 122(3) . .
C61 C60 C59 124(3) . .
C61 C60 H60 118.1 . .
C59 C60 H60 118.1 . .
C60 C61 C62 116(3) . .
C60 C61 H61 121.9 . .
C62 C61 H61 121.9 . .
C61 C62 C63 126(4) . .
C61 C62 H62 117.2 . .
C63 C62 H62 117.2 . .
C62 C63 C58 113(3) . .
C62 C63 H63 123.5 . .
C58 C63 H63 123.5 . .
N12 C64 C65 127.5(18) . .
N12 C64 H64 116.3 . .
C65 C64 H64 116.3 . .
C70 C65 C66 119.3(16) . .
C70 C65 C64 120.4(17) . .
C66 C65 C64 120.2(17) . .
O7 C66 C65 124.6(15) . .
O7 C66 C67 115.4(17) . .
C65 C66 C67 119.6(19) . .
C68 C67 C66 117(2) . .
C68 C67 H67 121.6 . .
C66 C67 H67 121.6 . .
C69 C68 C67 123(2) . .
C69 C68 H68 118.7 . .
C67 C68 H68 118.7 . .
C68 C69 C70 124(2) . .
C68 C69 H69 117.8 . .
C70 C69 H69 117.8 . .
C65 C70 C69 116.6(19) . .
C65 C70 H70 121.7 . .
C69 C70 H70 121.7 . .
C76 C71 C72 114.9(15) . .
C76 C71 N12 114.9(16) . .
C72 C71 N12 104.1(13) . .
C76 C71 H71 107.5 . .
C72 C71 H71 107.5 . .
N12 C71 H71 107.5 . .
C71 C72 N11 109.4(13) . .
C71 C72 C73 111.0(16) . .
N11 C72 C73 115.7(15) . .
C71 C72 H72 106.7 . .
N11 C72 H72 106.7 . .
C73 C72 H72 106.7 . .
C74 C73 C72 109.0(17) . .
C74 C73 H73A 109.9 . .
C72 C73 H73A 109.9 . .
C74 C73 H73B 109.9 . .
C72 C73 H73B 109.9 . .
H73A C73 H73B 108.3 . .
C73 C74 C75 113.0(16) . .
C73 C74 H74A 109.0 . .
C75 C74 H74A 109.0 . .
C73 C74 H74B 109.0 . .
C75 C74 H74B 109.0 . .
H74A C74 H74B 107.8 . .
C74 C75 C76 109.0(16) . .
C74 C75 H75A 109.9 . .
C76 C75 H75A 109.9 . .
C74 C75 H75B 109.9 . .
C76 C75 H75B 109.9 . .
H75A C75 H75B 108.3 . .
C71 C76 C75 108.9(17) . .
C71 C76 H76A 109.9 . .
C75 C76 H76A 109.9 . .
C71 C76 H76B 109.9 . .
C75 C76 H76B 109.9 . .
H76A C76 H76B 108.3 . .
C82 C77 C81 112(3) . .
C82 C77 P1 129(3) . .
C81 C77 P1 119(3) . .
C82 C78 C79 118(3) . .
C82 C78 H78 120.9 . .
C79 C78 H78 120.9 . .
C80 C79 C78 117(4) . .
C80 C79 H79 121.4 . .
C78 C79 H79 121.4 . .
C79 C80 C81 126(4) . .
C79 C80 H80 117.0 . .
C81 C80 H80 117.0 . .
C80 C81 C77 120(3) . .
C80 C81 H81 120.2 . .
C77 C81 H81 120.2 . .
C78 C82 C77 127(3) . .
C78 C82 H82 116.5 . .
C77 C82 H82 116.5 . .
O9 C83 H83A 109.5 . .
O9 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O9 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C85 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C85 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N14 C85 C84 171(5) . .
C87 C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C87 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N13 C87 C86 164(3) . .
O15 C88 H88A 109.5 . .
O15 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
O15 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 1.850(14) .
Mn1 O3 1.869(14) .
Mn1 N6 2.026(16) .
Mn1 N5 2.029(17) .
Mn1 N1 2.240(18) .
Mn1 N7 2.337(15) .
Mn2 O7 1.906(12) .
Mn2 O8 1.933(15) .
Mn2 N11 1.943(15) .
Mn2 N12 1.965(14) .
Mn2 N8 2.265(18) .
Mn2 N2 2.276(16) .
Ru1 N4 1.938(18) .
Ru1 O2 1.951(12) .
Ru1 N3 1.99(2) .
Ru1 O1 2.029(14) .
Ru1 C2 2.06(2) .
Ru1 C1 2.076(17) .
Ru2 O6 2.008(13) .
Ru2 N10 2.012(18) .
Ru2 N9 2.027(15) .
Ru2 C40 2.04(2) .
Ru2 O5 2.058(12) .
Ru2 C39 2.07(2) .
P1 C77 1.72(4) .
P1 C77 1.72(4) 3_565
P1 C77 1.72(4) 2_665
O1 C9 1.34(2) .
O2 C18 1.30(2) .
O3 C34 1.39(3) .
O4 C25 1.29(2) .
O5 C56 1.32(2) .
O6 C47 1.26(2) .
O7 C66 1.34(2) .
O8 C59 1.30(3) .
O9 C83 1.24(4) .
O9 H2O9 0.8500 .
O10 H110 0.8805 .
O10 H210 0.8555 .
O11 H111 0.8876 .
O11 H211 0.8747 .
O12 H112 0.8519 .
O12 H212 0.8552 .
O12 H112 0.8519 .
O12 H212 0.8552 .
O13 H213 0.8925 .
O13 H113 0.8604 .
O14 H114 0.8500 .
O14 H214 0.8502 .
O15 C88 1.42(4) .
O15 H115 0.8499 .
N1 C1 1.13(2) .
N2 C2 1.15(2) 2_755
N3 C3 1.30(3) .
N3 C10 1.39(3) .
N4 C12 1.29(3) .
N4 C11 1.44(3) .
N5 C32 1.28(3) .
N5 C31 1.45(2) .
N6 C19 1.30(2) .
N6 C26 1.45(2) .
N7 C39 1.14(2) .
N8 C40 1.15(2) .
N9 C50 1.26(3) .
N9 C49 1.51(2) .
N10 C41 1.21(3) .
N10 C48 1.54(3) .
N11 C57 1.35(3) .
N11 C72 1.50(2) .
N12 C64 1.25(2) .
N12 C71 1.55(2) .
N13 C87 1.13(3) .
N14 C85 1.20(5) .
C2 N2 1.15(2) 3_775
C3 C4 1.50(3) .
C3 H3 0.9300 .
C4 C9 1.34(3) .
C4 C5 1.41(3) .
C5 C6 1.36(4) .
C5 H5 0.9300 .
C6 C7 1.47(4) .
C6 H6 0.9300 .
C7 C8 1.34(3) .
C7 H7 0.9300 .
C8 C9 1.40(3) .
C8 H8 0.9300 .
C10 C11 1.68(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.45(3) .
C12 H12 0.9300 .
C13 C14 1.40(3) .
C13 C18 1.44(2) .
C14 C15 1.46(3) .
C14 H14 0.9300 .
C15 C16 1.26(3) .
C15 H15 0.9300 .
C16 C17 1.43(3) .
C16 H16 0.9300 .
C17 C18 1.44(3) .
C17 H17 0.9300 .
C19 C20 1.38(2) .
C19 H19 0.9300 .
C20 C21 1.40(3) .
C20 C25 1.47(3) .
C21 C22 1.31(3) .
C21 H21 0.9300 .
C22 C23 1.49(3) .
C22 H22 0.9300 .
C23 C24 1.39(3) .
C23 H23 0.9300 .
C24 C25 1.34(3) .
C24 H24 0.9300 .
C26 C31 1.54(2) .
C26 C27 1.61(3) .
C26 H26 0.9800 .
C27 C28 1.50(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.51(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.56(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.54(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31 0.9800 .
C32 C33 1.44(3) .
C32 H32 0.9300 .
C33 C38 1.36(3) .
C33 C34 1.45(4) .
C34 C35 1.42(3) .
C35 C36 1.49(4) .
C35 H35 0.9300 .
C36 C37 1.31(3) .
C36 H36 0.9300 .
C37 C38 1.31(3) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C41 C42 1.36(3) .
C41 H41 0.9300 .
C42 C43 1.42(3) .
C42 C47 1.52(3) .
C43 C44 1.31(4) .
C43 H43 0.9300 .
C44 C45 1.27(4) .
C44 H44 0.9300 .
C45 C46 1.45(4) .
C45 H45 0.9300 .
C46 C47 1.44(3) .
C46 H46 0.9300 .
C48 C49 1.38(3) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.44(3) .
C50 H50 0.9300 .
C51 C52 1.40(3) .
C51 C56 1.43(2) .
C52 C53 1.24(3) .
C52 H52 0.9300 .
C53 C54 1.55(3) .
C53 H53 0.9300 .
C54 C55 1.28(3) .
C54 H54 0.9300 .
C55 C56 1.38(3) .
C55 H55 0.9300 .
C57 C58 1.36(3) .
C57 H57 0.9300 .
C58 C59 1.31(3) .
C58 C63 1.48(3) .
C59 C60 1.43(3) .
C60 C61 1.27(4) .
C60 H60 0.9300 .
C61 C62 1.38(4) .
C61 H61 0.9300 .
C62 C63 1.44(4) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.45(2) .
C64 H64 0.9300 .
C65 C70 1.36(3) .
C65 C66 1.41(3) .
C66 C67 1.41(2) .
C67 C68 1.36(3) .
C67 H67 0.9300 .
C68 C69 1.24(3) .
C68 H68 0.9300 .
C69 C70 1.41(3) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 C76 1.44(2) .
C71 C72 1.47(2) .
C71 H71 0.9800 .
C72 C73 1.54(2) .
C72 H72 0.9800 .
C73 C74 1.49(3) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.52(3) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.58(3) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C82 1.41(4) .
C77 C81 1.45(4) .
C78 C82 1.37(4) .
C78 C79 1.43(4) .
C78 H78 0.9300 .
C79 C80 1.30(4) .
C79 H79 0.9300 .
C80 C81 1.41(4) .
C80 H80 0.9300 .
C81 H81 0.9300 .
C82 H82 0.9300 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 C85 1.44(5) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C86 C87 1.57(3) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.556 93 10 ' '
2 0.333 0.667 0.810 336 48 ' '
3 0.254 0.648 0.200 8 2 ' '
4 0.352 0.606 0.200 8 2 ' '
5 0.394 0.746 0.200 8 2 ' '
6 0.667 0.333 0.795 95 10 ' '
