#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/46/7114603.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_7114603
loop_
_publ_author_name
'Eugenia V. Peresypkina'
'Anna M. Majcher'
'Michal Rams'
'Kira E. Vostrikova'
_publ_section_title
;
 A single chain magnet involving hexacyanoosmate
;
_journal_name_full               Chem.Commun.
_journal_page_first              7150
_journal_paper_doi               10.1039/C3CC48972H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C18 H18 Mn N8 O2 Os, 2(C24 H20 P), 0.7(C2 H4 O3), 1.5(H2 O)'
_chemical_formula_structural
'(P(C6 H5)4)2 [Os(C N) Mn(C12 H18 N2 O2)]*1.5(H2 O)*0.7(C3 H7 O H)'
_chemical_formula_sum            'C68.1 H66.6 Mn N8 O4.2 Os P2'
_chemical_formula_weight         1371.37
_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                93.050(2)
_cell_angle_beta                 110.232(2)
_cell_angle_gamma                114.384(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2901(3)
_cell_length_b                   15.2869(4)
_cell_length_c                   18.7961(4)
_cell_measurement_reflns_used    17549
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.3100
_cell_measurement_theta_min      3.2560
_cell_volume                     3176.50(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40813
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2852
_exptl_crystal_size_mid          0.2038
_exptl_crystal_size_min          0.1194
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0867P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                8911
_reflns_number_total             11086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48972h2.cif
_cod_data_source_block           ne
_cod_original_cell_volume        3176.50(13)
_cod_original_formula_sum        'C68.10 H66.60 Mn N8 O4.20 Os P2'
_cod_database_code               7114603
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
Os1 Os 0.5000 0.5000 0.5000 0.02689(9) Uani 1 2 d S . .
Os2 Os 1.0000 1.0000 1.0000 0.03916(10) Uani 1 2 d S . .
N1 N 0.5732(3) 0.6529(3) 0.3946(2) 0.0399(8) Uani 1 1 d . . .
N2 N 0.7606(3) 0.6141(3) 0.64299(19) 0.0319(7) Uani 1 1 d . . .
N3 N 0.5980(3) 0.3722(3) 0.4282(2) 0.0396(8) Uani 1 1 d . . .
N4 N 1.1330(6) 1.1178(4) 0.8960(3) 0.0792(16) Uani 1 1 d . . .
N5 N 0.7460(5) 0.9826(4) 0.8847(4) 0.098(2) Uani 1 1 d . . .
N6 N 0.9259(3) 0.7919(3) 0.8968(2) 0.0359(8) Uani 1 1 d . . .
O11 O 1.0084(3) 0.7551(2) 0.77259(16) 0.0355(6) Uani 1 1 d . . .
O21 O 0.8698(2) 0.5917(2) 0.81040(15) 0.0311(6) Uani 1 1 d . . .
N11 N 0.8250(3) 0.8113(3) 0.7376(2) 0.0358(8) Uani 1 1 d . . .
N21 N 0.6856(3) 0.6474(3) 0.76677(19) 0.0316(7) Uani 1 1 d . . .
C1 C 0.5479(4) 0.5991(3) 0.4320(2) 0.0310(8) Uani 1 1 d . . .
C2 C 0.6693(4) 0.5750(3) 0.5909(2) 0.0320(9) Uani 1 1 d . . .
C3 C 0.5636(4) 0.4174(3) 0.4544(2) 0.0329(9) Uani 1 1 d . . .
C4 C 1.0845(5) 1.0746(4) 0.9321(3) 0.0552(13) Uani 1 1 d . . .
C5 C 0.8363(5) 0.9901(4) 0.9254(3) 0.0594(15) Uani 1 1 d . . .
C6 C 0.9527(4) 0.8656(4) 0.9338(3) 0.0397(10) Uani 1 1 d . . .
Mn1 Mn 0.85208(6) 0.70030(5) 0.77322(4) 0.02843(15) Uani 1 1 d . . .
C11 C 1.2022(4) 0.8741(4) 0.7899(3) 0.0531(13) Uani 1 1 d . . .
H11F H 1.2055 0.8280 0.7536 0.080 Uiso 1 1 calc R . .
H11G H 1.2436 0.8712 0.8435 0.080 Uiso 1 1 calc R . .
H11H H 1.2420 0.9412 0.7832 0.080 Uiso 1 1 calc R . .
C12 C 1.0728(4) 0.8464(3) 0.7738(2) 0.0384(10) Uani 1 1 d . . .
C13 C 1.0315(4) 0.9157(3) 0.7622(3) 0.0420(10) Uani 1 1 d . . .
H13F H 1.0888 0.9811 0.7669 0.050 Uiso 1 1 calc R . .
C14 C 0.9107(4) 0.8980(3) 0.7438(2) 0.0383(10) Uani 1 1 d . . .
C15 C 0.8842(5) 0.9841(4) 0.7321(3) 0.0483(11) Uani 1 1 d . . .
H15A H 0.8590 0.9994 0.7723 0.072 Uiso 1 1 calc R . .
H15B H 0.8194 0.9674 0.6806 0.072 Uiso 1 1 calc R . .
H15C H 0.9571 1.0417 0.7358 0.072 Uiso 1 1 calc R . .
C21 C 0.8246(4) 0.4336(3) 0.8340(3) 0.0392(10) Uani 1 1 d . . .
H21F H 0.8909 0.4621 0.8859 0.059 Uiso 1 1 calc R . .
H21G H 0.8527 0.4143 0.7970 0.059 Uiso 1 1 calc R . .
H21H H 0.7573 0.3755 0.8360 0.059 Uiso 1 1 calc R . .
C22 C 0.7831(4) 0.5087(3) 0.8084(2) 0.0303(8) Uani 1 1 d . . .
C23 C 0.6644(4) 0.4880(3) 0.7854(2) 0.0342(9) Uani 1 1 d . . .
H23F H 0.6085 0.4226 0.7820 0.041 Uiso 1 1 calc R . .
C24 C 0.6179(4) 0.5568(3) 0.7661(2) 0.0311(8) Uani 1 1 d . . .
C25 C 0.4843(4) 0.5200(4) 0.7448(3) 0.0394(10) Uani 1 1 d . . .
H25A H 0.4729 0.5606 0.7805 0.059 Uiso 1 1 calc R . .
H25B H 0.4480 0.4512 0.7489 0.059 Uiso 1 1 calc R . .
H25C H 0.4453 0.5243 0.6913 0.059 Uiso 1 1 calc R . .
C31 C 0.6977(4) 0.7889(4) 0.7114(3) 0.0451(11) Uani 1 1 d . . .
H31A H 0.6546 0.7576 0.6551 0.054 Uiso 1 1 calc R . .
H31B H 0.6917 0.8508 0.7198 0.054 Uiso 1 1 calc R . .
C32 C 0.6406(4) 0.7208(4) 0.7560(3) 0.0407(10) Uani 1 1 d . . .
H32A H 0.6604 0.7590 0.8074 0.049 Uiso 1 1 calc R . .
H32B H 0.5517 0.6872 0.7272 0.049 Uiso 1 1 calc R . .
P1 P 0.25611(10) 0.58898(8) 0.88816(6) 0.0350(2) Uani 1 1 d . . .
P2 P 0.23772(9) 0.87367(8) 0.50280(6) 0.0315(2) Uani 1 1 d . . .
C111 C 0.4083(4) 0.6099(4) 0.9113(3) 0.0433(11) Uani 1 1 d . . .
C112 C 0.4958(4) 0.7069(4) 0.9241(3) 0.0538(13) Uani 1 1 d . . .
H11A H 0.4738 0.7588 0.9207 0.065 Uiso 1 1 calc R . .
C113 C 0.6145(5) 0.7272(6) 0.9417(3) 0.0690(18) Uani 1 1 d . . .
H11B H 0.6746 0.7931 0.9512 0.083 Uiso 1 1 calc R . .
C114 C 0.6448(6) 0.6501(7) 0.9453(3) 0.075(2) Uani 1 1 d . . .
H11C H 0.7258 0.6634 0.9566 0.090 Uiso 1 1 calc R . .
C115 C 0.5602(6) 0.5569(6) 0.9330(3) 0.069(2) Uani 1 1 d . . .
H11D H 0.5827 0.5053 0.9366 0.082 Uiso 1 1 calc R . .
C116 C 0.4390(5) 0.5344(5) 0.9149(3) 0.0509(13) Uani 1 1 d . . .
H11E H 0.3796 0.4683 0.9053 0.061 Uiso 1 1 calc R . .
C121 C 0.1640(4) 0.4695(3) 0.8982(3) 0.0403(10) Uani 1 1 d . . .
C122 C 0.1149(6) 0.3869(4) 0.8400(3) 0.0640(16) Uani 1 1 d . . .
H12A H 0.1286 0.3931 0.7937 0.077 Uiso 1 1 calc R . .
C123 C 0.0455(8) 0.2946(4) 0.8488(4) 0.080(2) Uani 1 1 d . . .
H12B H 0.0132 0.2377 0.8089 0.096 Uiso 1 1 calc R . .
C124 C 0.0233(5) 0.2848(4) 0.9140(3) 0.0576(13) Uani 1 1 d . . .
H12C H -0.0247 0.2212 0.9192 0.069 Uiso 1 1 calc R . .
C125 C 0.0699(4) 0.3662(4) 0.9724(3) 0.0474(11) Uani 1 1 d . . .
H12D H 0.0531 0.3590 1.0175 0.057 Uiso 1 1 calc R . .
C126 C 0.1416(4) 0.4591(4) 0.9654(3) 0.0411(10) Uani 1 1 d . . .
H12E H 0.1753 0.5153 1.0063 0.049 Uiso 1 1 calc R . .
C131 C 0.1891(4) 0.5918(3) 0.7879(2) 0.0359(9) Uani 1 1 d . . .
C132 C 0.0659(4) 0.5662(3) 0.7531(3) 0.0394(10) Uani 1 1 d . . .
H13A H 0.0194 0.5535 0.7835 0.047 Uiso 1 1 calc R . .
C133 C 0.0127(4) 0.5597(4) 0.6741(3) 0.0439(10) Uani 1 1 d . . .
H13B H -0.0705 0.5432 0.6502 0.053 Uiso 1 1 calc R . .
C134 C 0.0803(5) 0.5770(4) 0.6300(3) 0.0455(11) Uani 1 1 d . . .
H13C H 0.0422 0.5702 0.5755 0.055 Uiso 1 1 calc R . .
C135 C 0.2014(5) 0.6039(4) 0.6634(3) 0.0481(11) Uani 1 1 d . . .
H13D H 0.2470 0.6168 0.6324 0.058 Uiso 1 1 calc R . .
C136 C 0.2569(4) 0.6121(4) 0.7427(3) 0.0420(10) Uani 1 1 d . . .
H13E H 0.3410 0.6315 0.7663 0.050 Uiso 1 1 calc R . .
C141 C 0.2660(4) 0.6816(3) 0.9571(3) 0.0369(9) Uani 1 1 d . . .
C142 C 0.3476(4) 0.7043(4) 1.0339(3) 0.0421(10) Uani 1 1 d . . .
H14A H 0.3989 0.6737 1.0475 0.051 Uiso 1 1 calc R . .
C143 C 0.3547(4) 0.7703(4) 1.0901(3) 0.0455(11) Uani 1 1 d . . .
H14B H 0.4095 0.7846 1.1427 0.055 Uiso 1 1 calc R . .
C144 C 0.2812(5) 0.8159(4) 1.0693(3) 0.0482(11) Uani 1 1 d . . .
H14C H 0.2864 0.8623 1.1078 0.058 Uiso 1 1 calc R . .
C145 C 0.2004(4) 0.7945(4) 0.9930(3) 0.0496(12) Uani 1 1 d . . .
H14D H 0.1515 0.8272 0.9794 0.060 Uiso 1 1 calc R . .
C146 C 0.1901(4) 0.7256(3) 0.9361(3) 0.0405(10) Uani 1 1 d . . .
H14E H 0.1325 0.7089 0.8840 0.049 Uiso 1 1 calc R . .
C211 C 0.2815(4) 0.8238(3) 0.4373(3) 0.0353(9) Uani 1 1 d . . .
C212 C 0.2879(5) 0.7352(4) 0.4427(3) 0.0515(12) Uani 1 1 d . . .
H21A H 0.2667 0.7007 0.4800 0.062 Uiso 1 1 calc R . .
C213 C 0.3251(5) 0.6980(5) 0.3938(3) 0.0597(14) Uani 1 1 d . . .
H21B H 0.3298 0.6379 0.3977 0.072 Uiso 1 1 calc R . .
C214 C 0.3555(5) 0.7473(5) 0.3393(3) 0.0641(16) Uani 1 1 d . . .
H21C H 0.3825 0.7220 0.3064 0.077 Uiso 1 1 calc R . .
C215 C 0.3466(5) 0.8337(5) 0.3325(3) 0.0591(15) Uani 1 1 d . . .
H21D H 0.3662 0.8668 0.2941 0.071 Uiso 1 1 calc R . .
C216 C 0.3097(4) 0.8726(4) 0.3805(3) 0.0472(11) Uani 1 1 d . . .
H21E H 0.3033 0.9317 0.3751 0.057 Uiso 1 1 calc R . .
C221 C 0.3424(4) 0.9060(3) 0.6026(2) 0.0356(9) Uani 1 1 d . . .
C222 C 0.3977(5) 0.8489(4) 0.6325(3) 0.0495(12) Uani 1 1 d . . .
H22A H 0.3876 0.7941 0.5993 0.059 Uiso 1 1 calc R . .
C223 C 0.4696(5) 0.8736(5) 0.7133(3) 0.0578(14) Uani 1 1 d . . .
H22B H 0.5090 0.8355 0.7342 0.069 Uiso 1 1 calc R . .
C224 C 0.4831(4) 0.9501(4) 0.7610(3) 0.0516(12) Uani 1 1 d . . .
H22C H 0.5298 0.9643 0.8153 0.062 Uiso 1 1 calc R . .
C225 C 0.4292(4) 1.0084(4) 0.7313(3) 0.0489(11) Uani 1 1 d . . .
H22D H 0.4404 1.0632 0.7651 0.059 Uiso 1 1 calc R . .
C226 C 0.3594(4) 0.9868(3) 0.6525(3) 0.0410(10) Uani 1 1 d . . .
H22E H 0.3227 1.0269 0.6322 0.049 Uiso 1 1 calc R . .
C231 C 0.0920(4) 0.7839(3) 0.4933(3) 0.0380(9) Uani 1 1 d . . .
C232 C 0.0066(4) 0.7209(4) 0.4217(3) 0.0514(12) Uani 1 1 d . . .
H23A H 0.0268 0.7228 0.3778 0.062 Uiso 1 1 calc R . .
C233 C -0.0531(4) 0.7141(4) 0.5492(3) 0.0474(12) Uani 1 1 d . . .
H23B H -0.0737 0.7116 0.5929 0.057 Uiso 1 1 calc R . .
C234 C -0.1082(5) 0.6551(4) 0.4142(4) 0.0644(15) Uani 1 1 d . . .
H23C H -0.1668 0.6120 0.3653 0.077 Uiso 1 1 calc R . .
C235 C -0.1365(5) 0.6527(4) 0.4787(4) 0.0564(14) Uani 1 1 d . . .
H23D H -0.2150 0.6077 0.4737 0.068 Uiso 1 1 calc R . .
C236 C 0.0619(4) 0.7803(3) 0.5573(3) 0.0399(10) Uani 1 1 d . . .
H23E H 0.1198 0.8231 0.6064 0.048 Uiso 1 1 calc R . .
C241 C 0.2315(4) 0.9845(3) 0.4806(2) 0.0348(9) Uani 1 1 d . . .
C242 C 0.1239(4) 0.9906(3) 0.4588(2) 0.0370(9) Uani 1 1 d . . .
H24A H 0.0514 0.9348 0.4525 0.044 Uiso 1 1 calc R . .
C243 C 0.1236(4) 1.0797(4) 0.4463(3) 0.0414(10) Uani 1 1 d . . .
H24B H 0.0504 1.0846 0.4310 0.050 Uiso 1 1 calc R . .
C244 C 0.2287(4) 1.1603(3) 0.4561(3) 0.0417(10) Uani 1 1 d . . .
H24C H 0.2279 1.2209 0.4478 0.050 Uiso 1 1 calc R . .
C245 C 0.3367(4) 1.1541(3) 0.4781(2) 0.0408(10) Uani 1 1 d . . .
H24D H 0.4092 1.2101 0.4846 0.049 Uiso 1 1 calc R . .
C246 C 0.3378(4) 1.0664(3) 0.4904(2) 0.0369(9) Uani 1 1 d . . .
H24E H 0.4112 1.0619 0.5055 0.044 Uiso 1 1 calc R . .
O1W O 1.3502(9) 1.1199(8) 0.8893(6) 0.062(2) Uiso 0.40 1 d P . .
O2WA O 0.6230(19) 0.9508(15) 1.0010(12) 0.064(5) Uiso 0.20 1 d P A 1
O3W O 0.8423(12) 0.7747(9) 0.2369(7) 0.056(3) Uiso 0.30 1 d P B 2
O2W O 0.5368(15) 0.9478(11) 0.9835(9) 0.077(4) Uiso 0.30 1 d P C 2
C3S C 0.8074(10) 0.8629(8) 0.3310(6) 0.083(3) Uiso 0.70 1 d P . .
C1S C 0.678(3) 0.734(2) 0.2064(17) 0.087(7) Uiso 0.30 1 d P D 1
H1SA H 0.6004 0.7079 0.1616 0.131 Uiso 0.30 1 calc PR D 1
H1SB H 0.6839 0.6795 0.2306 0.131 Uiso 0.30 1 calc PR D 1
H1SC H 0.7439 0.7626 0.1890 0.131 Uiso 0.30 1 calc PR D 1
C2S C 0.688(2) 0.811(2) 0.2645(14) 0.072(6) Uiso 0.30 1 d P D 1
H2SA H 0.6811 0.8623 0.2356 0.087 Uiso 0.30 1 calc PR D 1
O1S O 0.5939(10) 0.7835(9) 0.2929(7) 0.031(3) Uiso 0.30 1 d P D 1
C1SA C 0.6643(18) 0.7668(15) 0.1776(11) 0.077(5) Uiso 0.40 1 d P D 2
H1SD H 0.5816 0.7174 0.1440 0.116 Uiso 0.40 1 calc PR D 2
H1SE H 0.7216 0.7528 0.1636 0.116 Uiso 0.40 1 calc PR D 2
H1SF H 0.6748 0.8326 0.1708 0.116 Uiso 0.40 1 calc PR D 2
C2SA C 0.6880(12) 0.7627(12) 0.2640(8) 0.051(3) Uiso 0.40 1 d P D 2
H2SB H 0.6954 0.7016 0.2744 0.062 Uiso 0.40 1 calc PR D 2
O2SA O 0.5789(7) 0.7588(7) 0.2723(5) 0.029(2) Uiso 0.40 1 d P D 2
O4W O 0.5949(14) 0.6990(12) 0.1540(9) 0.065(3) Uiso 0.30 1 d P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 '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
C2 Os1 C2 179.998(1) 2_666 .
C2 Os1 C1 92.20(15) 2_666 2_666
C2 Os1 C1 87.80(15) . 2_666
C2 Os1 C1 87.80(15) 2_666 .
C2 Os1 C1 92.20(15) . .
C1 Os1 C1 180.000(1) 2_666 .
C2 Os1 C3 91.29(15) 2_666 .
C2 Os1 C3 88.70(15) . .
C1 Os1 C3 90.93(15) 2_666 .
C1 Os1 C3 89.07(15) . .
C2 Os1 C3 88.71(15) 2_666 2_666
C2 Os1 C3 91.30(15) . 2_666
C1 Os1 C3 89.07(15) 2_666 2_666
C1 Os1 C3 90.93(15) . 2_666
C3 Os1 C3 180.000(2) . 2_666
C4 Os2 C4 180.0(3) . 2_777
C4 Os2 C6 89.04(19) . 2_777
C4 Os2 C6 90.96(19) 2_777 2_777
C4 Os2 C6 90.96(19) . .
C4 Os2 C6 89.04(19) 2_777 .
C6 Os2 C6 180.0(2) 2_777 .
C4 Os2 C5 91.0(3) . .
C4 Os2 C5 89.0(3) 2_777 .
C6 Os2 C5 91.79(18) 2_777 .
C6 Os2 C5 88.21(18) . .
C4 Os2 C5 89.0(3) . 2_777
C4 Os2 C5 91.0(3) 2_777 2_777
C6 Os2 C5 88.21(18) 2_777 2_777
C6 Os2 C5 91.79(18) . 2_777
C5 Os2 C5 180.0(3) . 2_777
C2 N2 Mn1 142.2(3) . .
C6 N6 Mn1 146.1(3) . .
C12 O11 Mn1 125.9(3) . .
C22 O21 Mn1 126.3(2) . .
C14 N11 C31 123.3(4) . .
C14 N11 Mn1 124.7(3) . .
C31 N11 Mn1 111.7(3) . .
C24 N21 C32 122.3(4) . .
C24 N21 Mn1 125.6(3) . .
C32 N21 Mn1 112.0(3) . .
N1 C1 Os1 179.5(4) . .
N2 C2 Os1 177.1(3) . .
N3 C3 Os1 179.0(3) . .
N4 C4 Os2 178.4(5) . .
N5 C5 Os2 178.6(6) . .
N6 C6 Os2 179.4(4) . .
O11 Mn1 O21 91.60(12) . .
O11 Mn1 N21 175.59(13) . .
O21 Mn1 N21 92.06(13) . .
O11 Mn1 N11 92.12(14) . .
O21 Mn1 N11 175.97(14) . .
N21 Mn1 N11 84.29(15) . .
O11 Mn1 N6 91.63(13) . .
O21 Mn1 N6 92.68(12) . .
N21 Mn1 N6 90.66(14) . .
N11 Mn1 N6 85.68(14) . .
O11 Mn1 N2 92.41(12) . .
O21 Mn1 N2 92.43(12) . .
N21 Mn1 N2 84.97(13) . .
N11 Mn1 N2 88.95(14) . .
N6 Mn1 N2 173.39(13) . .
C12 C11 H11F 109.5 . .
C12 C11 H11G 109.5 . .
H11F C11 H11G 109.5 . .
C12 C11 H11H 109.5 . .
H11F C11 H11H 109.5 . .
H11G C11 H11H 109.5 . .
O11 C12 C13 125.3(4) . .
O11 C12 C11 114.4(4) . .
C13 C12 C11 120.3(4) . .
C12 C13 C14 125.7(4) . .
C12 C13 H13F 117.2 . .
C14 C13 H13F 117.2 . .
N11 C14 C13 122.4(4) . .
N11 C14 C15 120.5(4) . .
C13 C14 C15 117.1(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 H21F 109.5 . .
C22 C21 H21G 109.5 . .
H21F C21 H21G 109.5 . .
C22 C21 H21H 109.5 . .
H21F C21 H21H 109.5 . .
H21G C21 H21H 109.5 . .
O21 C22 C23 125.5(4) . .
O21 C22 C21 113.4(3) . .
C23 C22 C21 121.1(4) . .
C22 C23 C24 125.2(4) . .
C22 C23 H23F 117.4 . .
C24 C23 H23F 117.4 . .
N21 C24 C23 122.6(4) . .
N21 C24 C25 120.5(4) . .
C23 C24 C25 116.9(4) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N11 C31 C32 109.8(4) . .
N11 C31 H31A 109.7 . .
C32 C31 H31A 109.7 . .
N11 C31 H31B 109.7 . .
C32 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
N21 C32 C31 109.4(4) . .
N21 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
N21 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
C121 P1 C111 111.9(2) . .
C121 P1 C131 106.5(2) . .
C111 P1 C131 108.8(2) . .
C121 P1 C141 108.7(2) . .
C111 P1 C141 106.2(2) . .
C131 P1 C141 114.8(2) . .
C211 P2 C231 108.7(2) . .
C211 P2 C241 110.4(2) . .
C231 P2 C241 109.7(2) . .
C211 P2 C221 112.6(2) . .
C231 P2 C221 108.9(2) . .
C241 P2 C221 106.6(2) . .
C116 C111 C112 120.3(5) . .
C116 C111 P1 122.2(4) . .
C112 C111 P1 117.4(4) . .
C113 C112 C111 119.9(6) . .
C113 C112 H11A 120.1 . .
C111 C112 H11A 120.1 . .
C112 C113 C114 119.3(6) . .
C112 C113 H11B 120.3 . .
C114 C113 H11B 120.3 . .
C115 C114 C113 120.5(5) . .
C115 C114 H11C 119.7 . .
C113 C114 H11C 119.7 . .
C114 C115 C116 121.1(6) . .
C114 C115 H11D 119.4 . .
C116 C115 H11D 119.4 . .
C111 C116 C115 118.8(6) . .
C111 C116 H11E 120.6 . .
C115 C116 H11E 120.6 . .
C122 C121 C126 119.1(5) . .
C122 C121 P1 120.5(4) . .
C126 C121 P1 120.4(4) . .
C121 C122 C123 120.1(5) . .
C121 C122 H12A 119.9 . .
C123 C122 H12A 119.9 . .
C124 C123 C122 120.6(6) . .
C124 C123 H12B 119.7 . .
C122 C123 H12B 119.7 . .
C123 C124 C125 120.4(5) . .
C123 C124 H12C 119.8 . .
C125 C124 H12C 119.8 . .
C124 C125 C126 120.0(5) . .
C124 C125 H12D 120.0 . .
C126 C125 H12D 120.0 . .
C125 C126 C121 119.7(5) . .
C125 C126 H12E 120.1 . .
C121 C126 H12E 120.1 . .
C136 C131 C132 119.6(4) . .
C136 C131 P1 120.3(3) . .
C132 C131 P1 119.9(3) . .
C133 C132 C131 119.4(4) . .
C133 C132 H13A 120.3 . .
C131 C132 H13A 120.3 . .
C134 C133 C132 120.1(4) . .
C134 C133 H13B 119.9 . .
C132 C133 H13B 119.9 . .
C135 C134 C133 121.2(4) . .
C135 C134 H13C 119.4 . .
C133 C134 H13C 119.4 . .
C134 C135 C136 119.6(4) . .
C134 C135 H13D 120.2 . .
C136 C135 H13D 120.2 . .
C135 C136 C131 120.0(4) . .
C135 C136 H13E 120.0 . .
C131 C136 H13E 120.0 . .
C142 C141 C146 120.4(4) . .
C142 C141 P1 117.8(3) . .
C146 C141 P1 121.7(3) . .
C143 C142 C141 120.7(4) . .
C143 C142 H14A 119.7 . .
C141 C142 H14A 119.7 . .
C142 C143 C144 119.2(5) . .
C142 C143 H14B 120.4 . .
C144 C143 H14B 120.4 . .
C145 C144 C143 120.7(5) . .
C145 C144 H14C 119.7 . .
C143 C144 H14C 119.7 . .
C144 C145 C146 120.5(5) . .
C144 C145 H14D 119.8 . .
C146 C145 H14D 119.8 . .
C145 C146 C141 118.6(4) . .
C145 C146 H14E 120.7 . .
C141 C146 H14E 120.7 . .
C212 C211 C216 119.5(4) . .
C212 C211 P2 119.7(3) . .
C216 C211 P2 120.8(4) . .
C213 C212 C211 119.9(5) . .
C213 C212 H21A 120.0 . .
C211 C212 H21A 120.0 . .
C214 C213 C212 120.4(5) . .
C214 C213 H21B 119.8 . .
C212 C213 H21B 119.8 . .
C213 C214 C215 119.9(5) . .
C213 C214 H21C 120.1 . .
C215 C214 H21C 120.1 . .
C216 C215 C214 121.0(5) . .
C216 C215 H21D 119.5 . .
C214 C215 H21D 119.5 . .
C215 C216 C211 119.3(5) . .
C215 C216 H21E 120.3 . .
C211 C216 H21E 120.3 . .
C222 C221 C226 119.5(4) . .
C222 C221 P2 122.1(4) . .
C226 C221 P2 118.2(3) . .
C221 C222 C223 118.9(5) . .
C221 C222 H22A 120.6 . .
C223 C222 H22A 120.6 . .
C224 C223 C222 121.1(5) . .
C224 C223 H22B 119.4 . .
C222 C223 H22B 119.4 . .
C223 C224 C225 120.3(5) . .
C223 C224 H22C 119.8 . .
C225 C224 H22C 119.8 . .
C226 C225 C224 119.9(5) . .
C226 C225 H22D 120.1 . .
C224 C225 H22D 120.1 . .
C225 C226 C221 120.3(4) . .
C225 C226 H22E 119.9 . .
C221 C226 H22E 119.9 . .
C232 C231 C236 119.5(4) . .
C232 C231 P2 120.7(4) . .
C236 C231 P2 119.7(4) . .
C234 C232 C231 120.1(5) . .
C234 C232 H23A 119.9 . .
C231 C232 H23A 119.9 . .
C235 C233 C236 120.2(5) . .
C235 C233 H23B 119.9 . .
C236 C233 H23B 119.9 . .
C235 C234 C232 119.5(6) . .
C235 C234 H23C 120.3 . .
C232 C234 H23C 120.3 . .
C233 C235 C234 120.8(5) . .
C233 C235 H23D 119.6 . .
C234 C235 H23D 119.6 . .
C233 C236 C231 119.9(5) . .
C233 C236 H23E 120.1 . .
C231 C236 H23E 120.1 . .
C242 C241 C246 120.4(4) . .
C242 C241 P2 120.7(3) . .
C246 C241 P2 118.8(3) . .
C241 C242 C243 119.2(4) . .
C241 C242 H24A 120.4 . .
C243 C242 H24A 120.4 . .
C244 C243 C242 120.2(4) . .
C244 C243 H24B 119.9 . .
C242 C243 H24B 119.9 . .
C243 C244 C245 120.5(4) . .
C243 C244 H24C 119.8 . .
C245 C244 H24C 119.8 . .
C246 C245 C244 119.7(4) . .
C246 C245 H24D 120.1 . .
C244 C245 H24D 120.1 . .
C245 C246 C241 120.0(4) . .
C245 C246 H24E 120.0 . .
C241 C246 H24E 120.0 . .
C2S C3S C2SA 25.6(10) . .
O1S C2S C3S 109.5(16) . .
O1S C2S C1S 118(2) . .
C3S C2S C1S 115(2) . .
O1S C2S H2SA 104.5 . .
C3S C2S H2SA 104.5 . .
C1S C2S H2SA 104.5 . .
C2SA C1SA H1SD 109.5 . .
C2SA C1SA H1SE 109.5 . .
H1SD C1SA H1SE 109.5 . .
C2SA C1SA H1SF 109.5 . .
H1SD C1SA H1SF 109.5 . .
H1SE C1SA H1SF 109.5 . .
O2SA C2SA C1SA 104.4(12) . .
O2SA C2SA C3S 106.2(11) . .
C1SA C2SA C3S 115.6(12) . .
O2SA C2SA H2SB 110.1 . .
C1SA C2SA H2SB 110.1 . .
C3S C2SA H2SB 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C2 2.073(5) 2_666
Os1 C2 2.073(5) .
Os1 C1 2.076(4) 2_666
Os1 C1 2.076(4) .
Os1 C3 2.077(4) .
Os1 C3 2.077(4) 2_666
Os2 C4 2.068(7) .
Os2 C4 2.068(7) 2_777
Os2 C6 2.070(5) 2_777
Os2 C6 2.070(5) .
Os2 C5 2.078(5) .
Os2 C5 2.078(5) 2_777
N1 C1 1.131(5) .
N2 C2 1.143(5) .
N2 Mn1 2.341(3) .
N3 C3 1.142(5) .
N4 C4 1.145(8) .
N5 C5 1.132(7) .
N6 C6 1.138(6) .
N6 Mn1 2.294(3) .
O11 C12 1.295(5) .
O11 Mn1 1.898(3) .
O21 C22 1.303(5) .
O21 Mn1 1.905(3) .
N11 C14 1.309(6) .
N11 C31 1.466(6) .
N11 Mn1 1.979(4) .
N21 C24 1.299(6) .
N21 C32 1.468(5) .
N21 Mn1 1.972(3) .
C11 C12 1.501(7) .
C11 H11F 0.9800 .
C11 H11G 0.9800 .
C11 H11H 0.9800 .
C12 C13 1.377(7) .
C13 C14 1.421(7) .
C13 H13F 0.9500 .
C14 C15 1.505(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 C22 1.501(6) .
C21 H21F 0.9800 .
C21 H21G 0.9800 .
C21 H21H 0.9800 .
C22 C23 1.370(6) .
C23 C24 1.430(6) .
C23 H23F 0.9500 .
C24 C25 1.514(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C31 C32 1.497(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
P1 C121 1.794(5) .
P1 C111 1.796(5) .
P1 C131 1.796(4) .
P1 C141 1.798(5) .
P2 C211 1.788(4) .
P2 C231 1.790(5) .
P2 C241 1.795(4) .
P2 C221 1.796(4) .
C111 C116 1.371(7) .
C111 C112 1.397(8) .
C112 C113 1.385(8) .
C112 H11A 0.9500 .
C113 C114 1.392(11) .
C113 H11B 0.9500 .
C114 C115 1.346(11) .
C114 H11C 0.9500 .
C115 C116 1.407(8) .
C115 H11D 0.9500 .
C116 H11E 0.9500 .
C121 C122 1.377(7) .
C121 C126 1.398(6) .
C122 C123 1.388(8) .
C122 H12A 0.9500 .
C123 C124 1.357(9) .
C123 H12B 0.9500 .
C124 C125 1.372(8) .
C124 H12C 0.9500 .
C125 C126 1.390(7) .
C125 H12D 0.9500 .
C126 H12E 0.9500 .
C131 C136 1.399(6) .
C131 C132 1.402(6) .
C132 C133 1.383(7) .
C132 H13A 0.9500 .
C133 C134 1.382(7) .
C133 H13B 0.9500 .
C134 C135 1.372(7) .
C134 H13C 0.9500 .
C135 C136 1.387(7) .
C135 H13D 0.9500 .
C136 H13E 0.9500 .
C141 C142 1.390(7) .
C141 C146 1.393(6) .
C142 C143 1.373(7) .
C142 H14A 0.9500 .
C143 C144 1.386(7) .
C143 H14B 0.9500 .
C144 C145 1.383(8) .
C144 H14C 0.9500 .
C145 C146 1.390(7) .
C145 H14D 0.9500 .
C146 H14E 0.9500 .
C211 C212 1.399(7) .
C211 C216 1.402(6) .
C212 C213 1.380(7) .
C212 H21A 0.9500 .
C213 C214 1.378(9) .
C213 H21B 0.9500 .
C214 C215 1.382(9) .
C214 H21C 0.9500 .
C215 C216 1.377(7) .
C215 H21D 0.9500 .
C216 H21E 0.9500 .
C221 C222 1.384(6) .
C221 C226 1.398(6) .
C222 C223 1.414(7) .
C222 H22A 0.9500 .
C223 C224 1.344(8) .
C223 H22B 0.9500 .
C224 C225 1.387(8) .
C224 H22C 0.9500 .
C225 C226 1.381(7) .
C225 H22D 0.9500 .
C226 H22E 0.9500 .
C231 C232 1.389(7) .
C231 C236 1.390(6) .
C232 C234 1.388(7) .
C232 H23A 0.9500 .
C233 C235 1.363(8) .
C233 C236 1.389(7) .
C233 H23B 0.9500 .
C234 C235 1.386(9) .
C234 H23C 0.9500 .
C235 H23D 0.9500 .
C236 H23E 0.9500 .
C241 C242 1.389(6) .
C241 C246 1.390(6) .
C242 C243 1.396(6) .
C242 H24A 0.9500 .
C243 C244 1.371(7) .
C243 H24B 0.9500 .
C244 C245 1.396(7) .
C244 H24C 0.9500 .
C245 C246 1.377(6) .
C245 H24D 0.9500 .
C246 H24E 0.9500 .
C3S C2S 1.48(3) .
C3S C2SA 1.690(19) .
C1S C2S 1.49(4) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S O1S 1.44(3) .
C2S H2SA 1.0000 .
C1SA C2SA 1.55(2) .
C1SA H1SD 0.9800 .
C1SA H1SE 0.9800 .
C1SA H1SF 0.9800 .
C2SA O2SA 1.489(16) .
C2SA H2SB 1.0000 .
