#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:20:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179372 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/69/4326951.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_4326951
loop_
_publ_author_name
'Jung Hee Yoon'
'Jin Wuk Lee'
'Dae Won Ryu'
'Sang Yup Choi'
'Sung Won Yoon'
'Byoung Jin Suh'
'Eui Kwan Koh'
'Hyoung Chan Kim'
'Chang Seop Hong'
_publ_section_title
;
 Cyanide-Bridged WVMnIII Single-Chain Magnet with Isolated MnIII Moieties
 Exhibiting Two Types of Relaxation Dynamics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11306
_journal_page_last               11308
_journal_paper_doi               10.1021/ic202100y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C83 H68 Mn3 N14 O10 W'
_chemical_formula_weight         1770.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.431(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4499(11)
_cell_length_b                   23.2599(13)
_cell_length_c                   21.4110(12)
_cell_measurement_reflns_used    7454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.815
_cell_measurement_theta_min      2.248
_cell_volume                     9686.1(9)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            160728
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         26639
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                17533
_reflns_number_total             26639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202100y_si_002.cif
_cod_data_source_block           squeezed
_cod_database_code               4326951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
W1 W 0.398309(8) 0.710710(6) -0.132548(6) 0.02566(5) Uani 1 1 d . . .
C1 C 0.3703(2) 0.70390(15) -0.03520(18) 0.0359(9) Uani 1 1 d . . .
N1 N 0.3558(2) 0.70114(14) 0.01677(16) 0.0470(10) Uani 1 1 d . . .
C2 C 0.4430(2) 0.78606(17) -0.08965(18) 0.0359(9) Uani 1 1 d . . .
N2 N 0.46357(19) 0.82605(15) -0.06430(16) 0.0441(9) Uani 1 1 d . . .
C3 C 0.3142(2) 0.76844(18) -0.11676(19) 0.0388(10) Uani 1 1 d . . .
N3 N 0.2696(2) 0.80016(18) -0.1088(2) 0.0681(13) Uani 1 1 d . . .
C4 C 0.3106(2) 0.65501(17) -0.13260(18) 0.0386(10) Uani 1 1 d . . .
N4 N 0.2626(2) 0.62467(18) -0.13160(18) 0.0595(11) Uani 1 1 d . . .
C5 C 0.4186(2) 0.63968(15) -0.19527(17) 0.0329(9) Uani 1 1 d . . .
N5 N 0.42985(19) 0.60198(15) -0.22779(17) 0.0471(9) Uani 1 1 d . . .
C6 C 0.4735(3) 0.6585(2) -0.0854(2) 0.0499(12) Uani 1 1 d . . .
N6 N 0.5152(2) 0.62943(19) -0.0631(2) 0.0758(14) Uani 1 1 d . . .
C7 C 0.4908(3) 0.73114(19) -0.1850(2) 0.0499(12) Uani 1 1 d . . .
N7 N 0.5384(2) 0.74085(18) -0.2144(2) 0.0713(13) Uani 1 1 d . . .
C8 C 0.3624(2) 0.74489(17) -0.22157(18) 0.0433(11) Uani 1 1 d . . .
N8 N 0.3443(3) 0.76307(16) -0.26900(16) 0.0621(12) Uani 1 1 d . . .
Mn1 Mn 0.34677(3) 0.71251(2) 0.12344(2) 0.03352(14) Uani 1 1 d . . .
O1 O 0.37916(16) 0.63768(11) 0.13709(12) 0.0418(7) Uani 1 1 d . . .
O2 O 0.25379(16) 0.69100(12) 0.12260(13) 0.0447(7) Uani 1 1 d . . .
N9 N 0.44013(19) 0.74369(14) 0.12655(16) 0.0418(9) Uani 1 1 d . . .
N10 N 0.3212(2) 0.79299(14) 0.10743(17) 0.0441(9) Uani 1 1 d . . .
C9 C 0.4420(3) 0.61876(17) 0.14382(18) 0.0413(10) Uani 1 1 d . A .
C10 C 0.4492(3) 0.55801(17) 0.15219(19) 0.0497(12) Uani 1 1 d . . .
H10 H 0.4102 0.5348 0.1523 0.060 Uiso 1 1 calc R . .
C11 C 0.5120(3) 0.5341(2) 0.1599(2) 0.0586(14) Uani 1 1 d . . .
H11 H 0.5151 0.4944 0.1641 0.070 Uiso 1 1 calc R . .
C12 C 0.5730(3) 0.5667(2) 0.1618(2) 0.0529(13) Uani 1 1 d . . .
C13 C 0.6384(3) 0.5415(2) 0.1717(2) 0.0637(15) Uani 1 1 d . . .
H13 H 0.6414 0.5018 0.1753 0.076 Uiso 1 1 calc R . .
C14 C 0.6958(3) 0.5725(3) 0.1759(2) 0.0718(17) Uani 1 1 d . . .
H14 H 0.7380 0.5546 0.1827 0.086 Uiso 1 1 calc R . .
C15 C 0.6918(3) 0.6323(3) 0.1698(2) 0.0611(14) Uani 1 1 d . . .
H15 H 0.7315 0.6544 0.1731 0.073 Uiso 1 1 calc R . .
C16 C 0.6295(3) 0.6587(2) 0.1589(2) 0.0553(13) Uani 1 1 d . . .
H16 H 0.6282 0.6985 0.1544 0.066 Uiso 1 1 calc R . .
C17 C 0.5676(2) 0.62747(19) 0.15448(19) 0.0456(11) Uani 1 1 d . A .
C18 C 0.5004(2) 0.65335(17) 0.14449(18) 0.0410(10) Uani 1 1 d . . .
C19 C 0.4947(3) 0.71450(19) 0.1363(2) 0.0497(11) Uani 1 1 d . A .
H19 H 0.5356 0.7352 0.1384 0.060 Uiso 1 1 calc R . .
C20 C 0.5068(2) 0.83656(19) 0.1211(2) 0.0544(12) Uani 1 1 d D . .
H20A H 0.5402 0.8234 0.1512 0.082 Uiso 0.671(13) 1 calc PR A 1
H20B H 0.5026 0.8776 0.1239 0.082 Uiso 0.671(13) 1 calc PR A 1
H20C H 0.5214 0.8262 0.0799 0.082 Uiso 0.671(13) 1 calc PR A 1
H20D H 0.5489 0.8203 0.1059 0.082 Uiso 0.329(13) 1 calc PR A 2
H20E H 0.5070 0.8355 0.1659 0.082 Uiso 0.329(13) 1 calc PR A 2
H20F H 0.5029 0.8757 0.1072 0.082 Uiso 0.329(13) 1 calc PR A 2
C21A C 0.4383(4) 0.8091(3) 0.1343(4) 0.038(2) Uani 0.671(13) 1 d PDU A 1
H21A H 0.4245 0.8185 0.1770 0.046 Uiso 0.671(13) 1 calc PR A 1
C22A C 0.3817(4) 0.8279(3) 0.0889(5) 0.048(2) Uani 0.671(13) 1 d PDU A 1
H22A H 0.3722 0.8686 0.0930 0.057 Uiso 0.671(13) 1 calc PR A 1
H22B H 0.3945 0.8198 0.0460 0.057 Uiso 0.671(13) 1 calc PR A 1
C21B C 0.4485(6) 0.8033(5) 0.0972(7) 0.035(4) Uani 0.329(13) 1 d PDU A 2
H21B H 0.4473 0.8019 0.0514 0.042 Uiso 0.329(13) 1 calc PR A 2
C22B C 0.3844(8) 0.8320(7) 0.1243(10) 0.049(5) Uani 0.329(13) 1 d PDU A 2
H22C H 0.3784 0.8701 0.1066 0.059 Uiso 0.329(13) 1 calc PR A 2
H22D H 0.3890 0.8357 0.1692 0.059 Uiso 0.329(13) 1 calc PR A 2
C23 C 0.2598(3) 0.8145(2) 0.1062(2) 0.0513(12) Uani 1 1 d . A .
H23 H 0.2559 0.8537 0.0982 0.062 Uiso 1 1 calc R . .
C24 C 0.1980(2) 0.78347(19) 0.1159(2) 0.0450(11) Uani 1 1 d . . .
C25 C 0.1339(3) 0.8145(2) 0.1161(2) 0.0532(12) Uani 1 1 d . A .
C26 C 0.1279(3) 0.8739(2) 0.1061(3) 0.0685(15) Uani 1 1 d . . .
H26 H 0.1673 0.8952 0.0982 0.082 Uiso 1 1 calc R A .
C27 C 0.0660(3) 0.9014(3) 0.1077(3) 0.089(2) Uani 1 1 d . A .
H27 H 0.0644 0.9409 0.1012 0.107 Uiso 1 1 calc R . .
C28 C 0.0053(4) 0.8717(4) 0.1187(3) 0.097(2) Uani 1 1 d . . .
H28 H -0.0365 0.8911 0.1195 0.117 Uiso 1 1 calc R A .
C29 C 0.0079(3) 0.8131(3) 0.1284(3) 0.0808(18) Uani 1 1 d . A .
H29 H -0.0325 0.7930 0.1361 0.097 Uiso 1 1 calc R . .
C30 C 0.0719(3) 0.7829(3) 0.1267(2) 0.0634(14) Uani 1 1 d . . .
C31 C 0.0747(3) 0.7235(3) 0.1351(2) 0.0628(14) Uani 1 1 d . A .
H31 H 0.0340 0.7034 0.1417 0.075 Uiso 1 1 calc R . .
C32 C 0.1354(3) 0.6938(2) 0.1340(2) 0.0540(12) Uani 1 1 d . . .
H32 H 0.1358 0.6542 0.1400 0.065 Uiso 1 1 calc R A .
C33 C 0.1976(2) 0.72365(19) 0.12391(18) 0.0422(10) Uani 1 1 d . A .
Mn2 Mn 0.81816(3) 0.51107(2) 0.02105(3) 0.03411(14) Uani 1 1 d . . .
O3 O 0.90609(13) 0.47867(11) 0.01612(14) 0.0398(7) Uani 1 1 d . . .
O4 O 0.84575(14) 0.58394(11) 0.05193(14) 0.0408(7) Uani 1 1 d . . .
N11 N 0.77792(16) 0.43793(13) -0.00658(15) 0.0340(7) Uani 1 1 d . . .
N12 N 0.72170(16) 0.53713(13) 0.01863(16) 0.0376(8) Uani 1 1 d . . .
C34 C 0.9227(2) 0.42402(17) 0.02303(19) 0.0355(9) Uani 1 1 d . . .
C35 C 0.9939(2) 0.41230(19) 0.0341(2) 0.0455(11) Uani 1 1 d . . .
H35 H 1.0252 0.4425 0.0366 0.055 Uiso 1 1 calc R . .
C36 C 1.0159(2) 0.35761(19) 0.0410(2) 0.0478(11) Uani 1 1 d . . .
H36 H 1.0625 0.3509 0.0475 0.057 Uiso 1 1 calc R . .
C37 C 0.9704(2) 0.31006(19) 0.0387(2) 0.0420(10) Uani 1 1 d . . .
C38 C 0.9953(2) 0.25300(19) 0.0454(2) 0.0505(12) Uani 1 1 d . . .
H38 H 1.0421 0.2468 0.0509 0.061 Uiso 1 1 calc R . .
C39 C 0.9515(3) 0.20711(19) 0.0439(2) 0.0530(12) Uani 1 1 d . . .
H39 H 0.9686 0.1699 0.0476 0.064 Uiso 1 1 calc R . .
C40 C 0.8810(2) 0.21652(18) 0.0368(2) 0.0453(11) Uani 1 1 d . . .
H40 H 0.8510 0.1854 0.0368 0.054 Uiso 1 1 calc R . .
C41 C 0.8551(2) 0.27170(17) 0.02969(19) 0.0375(9) Uani 1 1 d . . .
H41 H 0.8079 0.2771 0.0258 0.045 Uiso 1 1 calc R . .
C42 C 0.8993(2) 0.31991(17) 0.02828(17) 0.0337(9) Uani 1 1 d . . .
C43 C 0.87601(19) 0.37820(16) 0.01805(17) 0.0319(8) Uani 1 1 d . . .
C44 C 0.80670(19) 0.38814(16) -0.00101(17) 0.0320(8) Uani 1 1 d . . .
H44 H 0.7799 0.3561 -0.0102 0.038 Uiso 1 1 calc R . .
C45 C 0.7060(2) 0.44468(17) -0.0271(2) 0.0436(11) Uani 1 1 d . . .
H45A H 0.6826 0.4079 -0.0257 0.052 Uiso 1 1 calc R . .
H45B H 0.7043 0.4588 -0.0697 0.052 Uiso 1 1 calc R . .
C46 C 0.6706(2) 0.48768(18) 0.0169(2) 0.0469(11) Uani 1 1 d . . .
H46 H 0.6693 0.4705 0.0586 0.056 Uiso 1 1 calc R . .
C47 C 0.5990(2) 0.5030(2) -0.0014(2) 0.0513(12) Uani 1 1 d . . .
H47A H 0.5803 0.5293 0.0286 0.077 Uiso 1 1 calc R . .
H47B H 0.5713 0.4689 -0.0029 0.077 Uiso 1 1 calc R . .
H47C H 0.5990 0.5209 -0.0419 0.077 Uiso 1 1 calc R . .
C48 C 0.7019(2) 0.58935(16) 0.01783(19) 0.0377(9) Uani 1 1 d . . .
H48 H 0.6551 0.5959 0.0120 0.045 Uiso 1 1 calc R . .
C49 C 0.7154(2) 0.69637(16) 0.01863(18) 0.0355(9) Uani 1 1 d . . .
C50 C 0.6476(2) 0.70606(18) -0.0021(2) 0.0452(10) Uani 1 1 d . . .
H50 H 0.6200 0.6750 -0.0132 0.054 Uiso 1 1 calc R . .
C51 C 0.6214(2) 0.7611(2) -0.0061(2) 0.0487(11) Uani 1 1 d . . .
H51 H 0.5763 0.7664 -0.0195 0.058 Uiso 1 1 calc R . .
C52 C 0.6611(3) 0.80878(19) 0.0092(2) 0.0503(12) Uani 1 1 d . . .
H52 H 0.6425 0.8456 0.0066 0.060 Uiso 1 1 calc R . .
C53 C 0.7268(3) 0.80116(17) 0.0280(2) 0.0490(12) Uani 1 1 d . . .
H53 H 0.7535 0.8331 0.0377 0.059 Uiso 1 1 calc R . .
C54 C 0.7561(2) 0.74538(17) 0.03332(19) 0.0405(10) Uani 1 1 d . . .
C55 C 0.8250(2) 0.73752(18) 0.0534(2) 0.0478(11) Uani 1 1 d . . .
H55 H 0.8514 0.7696 0.0635 0.057 Uiso 1 1 calc R . .
C56 C 0.8536(2) 0.68398(17) 0.0585(2) 0.0427(10) Uani 1 1 d . . .
H56 H 0.8992 0.6801 0.0714 0.051 Uiso 1 1 calc R . .
C57 C 0.8137(2) 0.63372(17) 0.04395(19) 0.0382(9) Uani 1 1 d . . .
O5 O 0.82925(17) 0.54302(14) -0.07922(15) 0.0591(9) Uani 1 1 d . . .
O6 O 0.81185(14) 0.47697(11) 0.12057(13) 0.0416(7) Uani 1 1 d . . .
Mn3 Mn 0.56447(3) 0.97874(2) 0.90164(2) 0.02614(12) Uani 1 1 d . B .
N13 N 0.52407(16) 0.92472(12) 0.84165(13) 0.0294(7) Uani 1 1 d . B .
N14 N 0.64547(17) 0.92930(13) 0.89473(16) 0.0386(8) Uani 1 1 d . . .
O7 O 0.48163(13) 1.02090(10) 0.90380(12) 0.0332(6) Uani 1 1 d . . .
O8 O 0.60905(13) 1.02708(10) 0.95958(12) 0.0337(6) Uani 1 1 d . . .
C58 C 0.7454(2) 0.63953(16) 0.02520(18) 0.0338(9) Uani 1 1 d . . .
C59 C 0.42188(19) 1.01110(14) 0.87612(16) 0.0277(8) Uani 1 1 d . B .
C60 C 0.3683(2) 1.05099(16) 0.88932(18) 0.0337(9) Uani 1 1 d . . .
H60 H 0.3769 1.0813 0.9166 0.040 Uiso 1 1 calc R B .
C61 C 0.3054(2) 1.04572(16) 0.86319(18) 0.0350(9) Uani 1 1 d . B .
H61 H 0.2718 1.0728 0.8723 0.042 Uiso 1 1 calc R . .
C62 C 0.2895(2) 0.99980(17) 0.82197(18) 0.0374(9) Uani 1 1 d . . .
C63 C 0.2230(2) 0.9948(2) 0.7954(2) 0.0552(13) Uani 1 1 d . B .
H63 H 0.1902 1.0229 0.8033 0.066 Uiso 1 1 calc R . .
C64 C 0.2066(3) 0.9487(3) 0.7581(3) 0.083(2) Uani 1 1 d . . .
H64 H 0.1626 0.9452 0.7413 0.099 Uiso 1 1 calc R B .
C65 C 0.2562(3) 0.9072(3) 0.7455(3) 0.0794(19) Uani 1 1 d . B .
H65 H 0.2448 0.8759 0.7203 0.095 Uiso 1 1 calc R . .
C66 C 0.3215(2) 0.9117(2) 0.7696(2) 0.0509(12) Uani 1 1 d . . .
H66 H 0.3538 0.8836 0.7601 0.061 Uiso 1 1 calc R B .
C67 C 0.3405(2) 0.95815(17) 0.80883(17) 0.0341(9) Uani 1 1 d . B .
C68 C 0.40873(19) 0.96504(15) 0.83616(16) 0.0288(8) Uani 1 1 d . . .
C69 C 0.4614(2) 0.92429(15) 0.82069(16) 0.0302(8) Uani 1 1 d . B .
H69 H 0.4495 0.8950 0.7931 0.036 Uiso 1 1 calc R . .
C70 C 0.5739(2) 0.8817(2) 0.8208(2) 0.0574(14) Uani 1 1 d D . .
H70A H 0.5501 0.8461 0.8115 0.069 Uiso 0.585(13) 1 calc PR B 1
H70B H 0.5955 0.8950 0.7827 0.069 Uiso 0.585(13) 1 calc PR B 1
H70C H 0.5633 0.8455 0.8410 0.069 Uiso 0.415(13) 1 calc PR B 2
H70D H 0.5679 0.8762 0.7762 0.069 Uiso 0.415(13) 1 calc PR B 2
C71A C 0.6252(3) 0.8714(3) 0.8666(3) 0.033(2) Uani 0.585(13) 1 d PDU B 1
H71A H 0.6054 0.8475 0.8996 0.040 Uiso 0.585(13) 1 calc PR B 1
C72 C 0.6894(3) 0.8391(2) 0.8387(3) 0.0636(15) Uani 1 1 d D . .
H72A H 0.7227 0.8325 0.8712 0.095 Uiso 0.585(13) 1 calc PR B 1
H72B H 0.7095 0.8623 0.8065 0.095 Uiso 0.585(13) 1 calc PR B 1
H72C H 0.6750 0.8030 0.8214 0.095 Uiso 0.585(13) 1 calc PR B 1
H72D H 0.7359 0.8510 0.8469 0.095 Uiso 0.415(13) 1 calc PR B 2
H72E H 0.6876 0.8175 0.8006 0.095 Uiso 0.415(13) 1 calc PR B 2
H72F H 0.6735 0.8156 0.8725 0.095 Uiso 0.415(13) 1 calc PR B 2
C71B C 0.6415(5) 0.8944(4) 0.8323(5) 0.036(3) Uani 0.415(13) 1 d PDU B 2
H71B H 0.6587 0.9186 0.7983 0.043 Uiso 0.415(13) 1 calc PR B 2
C73 C 0.7040(2) 0.93741(17) 0.92250(19) 0.0396(10) Uani 1 1 d . B .
H73 H 0.7384 0.9107 0.9145 0.048 Uiso 1 1 calc R . .
C74 C 0.72145(19) 0.98340(15) 0.96441(17) 0.0314(8) Uani 1 1 d . . .
C75 C 0.7896(2) 0.98600(17) 0.99105(18) 0.0366(9) Uani 1 1 d . B .
C76 C 0.8418(2) 0.9458(2) 0.9781(2) 0.0553(12) Uani 1 1 d . . .
H76 H 0.8325 0.9153 0.9513 0.066 Uiso 1 1 calc R B .
C77 C 0.9062(3) 0.9508(3) 1.0046(3) 0.0767(18) Uani 1 1 d . B .
H77 H 0.9397 0.9237 0.9952 0.092 Uiso 1 1 calc R . .
C78 C 0.9217(3) 0.9954(3) 1.0450(3) 0.0714(17) Uani 1 1 d . . .
H78 H 0.9656 0.9983 1.0623 0.086 Uiso 1 1 calc R B .
C79 C 0.8730(2) 1.0351(2) 1.0594(2) 0.0563(13) Uani 1 1 d . B .
H79 H 0.8837 1.0649 1.0868 0.068 Uiso 1 1 calc R . .
C80 C 0.8061(2) 1.03139(17) 1.03286(19) 0.0375(9) Uani 1 1 d . . .
C81 C 0.7558(2) 1.07256(17) 1.04762(19) 0.0383(9) Uani 1 1 d . B .
H81 H 0.7669 1.1020 1.0752 0.046 Uiso 1 1 calc R . .
C82 C 0.6910(2) 1.07044(16) 1.02252(17) 0.0335(9) Uani 1 1 d . . .
H82 H 0.6590 1.0985 1.0327 0.040 Uiso 1 1 calc R B .
C83 C 0.67252(18) 1.02517(15) 0.98060(17) 0.0281(8) Uani 1 1 d . B .
O9 O 0.60856(17) 1.02962(13) 0.82333(15) 0.0555(8) Uani 1 1 d . . .
O10 O 0.53214(13) 0.92187(10) 0.98108(11) 0.0302(6) Uani 1 1 d . . .
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C4 W1 C3 76.72(16) .
C4 W1 C6 101.41(17) .
C3 W1 C6 142.90(17) .
C4 W1 C2 144.05(15) .
C3 W1 C2 74.33(16) .
C6 W1 C2 89.34(16) .
C4 W1 C1 75.52(14) .
C3 W1 C1 72.32(15) .
C6 W1 C1 71.42(17) .
C2 W1 C1 75.71(14) .
C4 W1 C5 71.79(15) .
C3 W1 C5 135.85(15) .
C6 W1 C5 74.54(15) .
C2 W1 C5 143.90(15) .
C1 W1 C5 126.11(14) .
C4 W1 C8 88.30(16) .
C3 W1 C8 70.69(15) .
C6 W1 C8 146.25(17) .
C2 W1 C8 101.63(15) .
C1 W1 C8 142.12(16) .
C5 W1 C8 78.13(14) .
C4 W1 C7 142.33(16) .
C3 W1 C7 125.30(16) .
C6 W1 C7 78.69(19) .
C2 W1 C7 73.21(15) .
C1 W1 C7 136.63(17) .
C5 W1 C7 72.05(15) .
C8 W1 C7 74.28(19) .
N1 C1 W1 178.9(3) .
C1 N1 Mn1 166.1(3) .
N2 C2 W1 175.8(4) .
N3 C3 W1 178.8(4) .
N4 C4 W1 178.9(4) .
N5 C5 W1 179.2(4) .
N6 C6 W1 176.3(4) .
N7 C7 W1 177.6(4) .
N8 C8 W1 179.1(5) .
C8 N8 Mn1 159.2(4) 4_575
O1 Mn1 O2 94.40(13) .
O1 Mn1 N9 91.61(13) .
O2 Mn1 N9 173.53(14) .
O1 Mn1 N10 174.92(15) .
O2 Mn1 N10 90.56(14) .
N9 Mn1 N10 83.47(15) .
O1 Mn1 N1 91.14(12) .
O2 Mn1 N1 92.31(13) .
N9 Mn1 N1 89.94(14) .
N10 Mn1 N1 87.57(14) .
O1 Mn1 N8 94.60(13) 4_576
O2 Mn1 N8 92.68(14) 4_576
N9 Mn1 N8 84.46(15) 4_576
N10 Mn1 N8 86.24(15) 4_576
N1 Mn1 N8 172.08(12) 4_576
C9 O1 Mn1 130.1(3) .
C33 O2 Mn1 129.7(3) .
C19 N9 C21B 117.3(6) .
C19 N9 C21A 122.1(4) .
C21B N9 C21A 31.5(5) .
C19 N9 Mn1 125.4(3) .
C21B N9 Mn1 115.0(5) .
C21A N9 Mn1 110.5(3) .
C23 N10 C22A 121.0(4) .
C23 N10 C22B 120.1(6) .
C22A N10 C22B 28.9(6) .
C23 N10 Mn1 127.1(3) .
C22A N10 Mn1 111.5(4) .
C22B N10 Mn1 108.3(7) .
O1 C9 C18 124.7(4) .
O1 C9 C10 115.9(4) .
C18 C9 C10 119.5(4) .
C11 C10 C9 120.5(5) .
C10 C11 C12 122.9(4) .
C11 C12 C13 122.6(5) .
C11 C12 C17 118.0(4) .
C13 C12 C17 119.5(5) .
C14 C13 C12 122.6(5) .
C13 C14 C15 119.0(5) .
C16 C15 C14 120.5(6) .
C15 C16 C17 122.1(5) .
C16 C17 C12 116.3(4) .
C16 C17 C18 124.3(4) .
C12 C17 C18 119.5(4) .
C9 C18 C19 120.6(4) .
C9 C18 C17 119.7(4) .
C19 C18 C17 119.7(4) .
N9 C19 C18 127.5(4) .
C21B C20 C21A 32.5(5) .
C20 C21A C22A 113.3(6) .
C20 C21A N9 112.3(5) .
C22A C21A N9 103.4(6) .
N10 C22A C21A 104.0(6) .
C20 C21B N9 114.8(9) .
C20 C21B C22B 105.5(11) .
N9 C21B C22B 98.6(11) .
C21B C22B N10 107.4(11) .
N10 C23 C24 125.6(4) .
C33 C24 C23 122.0(4) .
C33 C24 C25 119.4(4) .
C23 C24 C25 118.7(4) .
C26 C25 C30 117.4(5) .
C26 C25 C24 124.3(5) .
C30 C25 C24 118.2(5) .
C27 C26 C25 122.0(6) .
C26 C27 C28 121.5(7) .
C29 C28 C27 119.2(6) .
C28 C29 C30 120.8(7) .
C31 C30 C29 121.1(6) .
C31 C30 C25 119.9(5) .
C29 C30 C25 119.1(6) .
C32 C31 C30 122.0(5) .
C31 C32 C33 119.6(5) .
O2 C33 C24 123.9(4) .
O2 C33 C32 115.2(4) .
C24 C33 C32 120.9(5) .
O3 Mn2 O4 97.08(12) .
O3 Mn2 N11 89.79(12) .
O4 Mn2 N11 172.64(13) .
O3 Mn2 N12 172.46(13) .
O4 Mn2 N12 90.06(12) .
N11 Mn2 N12 83.18(13) .
O3 Mn2 O6 88.18(11) .
O4 Mn2 O6 90.13(11) .
N11 Mn2 O6 87.47(12) .
N12 Mn2 O6 94.22(13) .
O3 Mn2 O5 89.16(12) .
O4 Mn2 O5 90.48(12) .
N11 Mn2 O5 92.23(13) .
N12 Mn2 O5 88.38(13) .
O6 Mn2 O5 177.32(12) .
C34 O3 Mn2 127.2(2) .
C57 O4 Mn2 127.2(2) .
C44 N11 C45 122.3(3) .
C44 N11 Mn2 125.3(3) .
C45 N11 Mn2 111.9(2) .
C48 N12 C46 121.5(3) .
C48 N12 Mn2 125.5(3) .
C46 N12 Mn2 112.9(2) .
O3 C34 C43 124.4(3) .
O3 C34 C35 116.0(3) .
C43 C34 C35 119.5(4) .
C36 C35 C34 120.2(4) .
C35 C36 C37 122.4(4) .
C36 C37 C42 119.2(4) .
C36 C37 C38 121.0(4) .
C42 C37 C38 119.8(4) .
C39 C38 C37 121.2(4) .
C38 C39 C40 119.4(4) .
C41 C40 C39 120.8(4) .
C40 C41 C42 121.1(4) .
C41 C42 C37 117.5(4) .
C41 C42 C43 123.9(4) .
C37 C42 C43 118.6(4) .
C34 C43 C44 120.6(3) .
C34 C43 C42 119.9(3) .
C44 C43 C42 119.4(3) .
N11 C44 C43 125.5(3) .
N11 C45 C46 108.4(3) .
C47 C46 N12 115.8(3) .
C47 C46 C45 114.7(4) .
N12 C46 C45 102.2(3) .
N12 C48 C58 126.1(4) .
C50 C49 C54 117.4(4) .
C50 C49 C58 123.5(4) .
C54 C49 C58 119.0(4) .
C51 C50 C49 120.8(4) .
C50 C51 C52 121.5(4) .
C53 C52 C51 119.3(4) .
C52 C53 C54 121.5(4) .
C55 C54 C53 121.4(4) .
C55 C54 C49 119.2(4) .
C53 C54 C49 119.4(4) .
C56 C55 C54 121.7(4) .
C55 C56 C57 120.3(4) .
O4 C57 C58 124.7(3) .
O4 C57 C56 115.5(3) .
C58 C57 C56 119.8(4) .
O8 Mn3 O7 93.60(11) .
O8 Mn3 N14 91.93(12) .
O7 Mn3 N14 174.39(12) .
O8 Mn3 N13 175.74(12) .
O7 Mn3 N13 90.63(12) .
N14 Mn3 N13 83.83(13) .
O8 Mn3 O9 90.04(12) .
O7 Mn3 O9 94.35(12) .
N14 Mn3 O9 86.60(13) .
N13 Mn3 O9 90.12(12) .
O8 Mn3 O10 89.02(10) .
O7 Mn3 O10 92.50(10) .
N14 Mn3 O10 86.63(12) .
N13 Mn3 O10 90.32(11) .
O9 Mn3 O10 173.13(11) .
C69 N13 C70 120.8(3) .
C69 N13 Mn3 127.2(2) .
C70 N13 Mn3 112.0(3) .
C73 N14 C71A 122.3(4) .
C73 N14 C71B 120.3(4) .
C71A N14 C71B 36.4(4) .
C73 N14 Mn3 125.9(3) .
C71A N14 Mn3 110.0(3) .
C71B N14 Mn3 109.6(4) .
C59 O7 Mn3 130.4(2) .
C83 O8 Mn3 129.4(2) .
C57 C58 C48 120.6(4) .
C57 C58 C49 119.9(3) .
C48 C58 C49 119.2(3) .
O7 C59 C68 124.4(3) .
O7 C59 C60 116.2(3) .
C68 C59 C60 119.4(3) .
C61 C60 C59 121.4(3) .
C60 C61 C62 121.4(4) .
C63 C62 C67 120.3(4) .
C63 C62 C61 120.5(4) .
C67 C62 C61 119.2(4) .
C64 C63 C62 120.4(4) .
C63 C64 C65 119.8(5) .
C66 C65 C64 120.9(4) .
C65 C66 C67 121.3(4) .
C66 C67 C62 117.4(4) .
C66 C67 C68 123.8(4) .
C62 C67 C68 118.9(3) .
C59 C68 C69 121.4(3) .
C59 C68 C67 119.6(3) .
C69 C68 C67 119.0(3) .
N13 C69 C68 125.9(3) .
C71B C70 C71A 40.6(5) .
C71B C70 N13 115.8(5) .
C71A C70 N13 111.7(4) .
C70 C71A N14 107.6(5) .
C70 C71A C72 111.9(5) .
N14 C71A C72 111.4(5) .
C71A C72 C71B 35.4(4) .
C70 C71B N14 107.8(7) .
C70 C71B C72 113.7(7) .
N14 C71B C72 108.7(6) .
N14 C73 C74 126.8(4) .
C83 C74 C73 120.8(3) .
C83 C74 C75 119.7(3) .
C73 C74 C75 119.4(3) .
C76 C75 C80 117.2(4) .
C76 C75 C74 123.8(4) .
C80 C75 C74 119.0(3) .
C77 C76 C75 121.2(5) .
C76 C77 C78 121.0(5) .
C79 C78 C77 120.1(5) .
C78 C79 C80 120.5(5) .
C81 C80 C79 120.4(4) .
C81 C80 C75 119.5(4) .
C79 C80 C75 120.0(4) .
C82 C81 C80 121.9(4) .
C81 C82 C83 120.1(4) .
O8 C83 C74 125.2(3) .
O8 C83 C82 115.0(3) .
C74 C83 C82 119.8(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C4 2.142(4) .
W1 C3 2.145(4) .
W1 C6 2.146(5) .
W1 C2 2.159(4) .
W1 C1 2.164(4) .
W1 C5 2.167(4) .
W1 C8 2.175(4) .
W1 C7 2.181(5) .
C1 N1 1.152(5) .
N1 Mn1 2.307(3) .
C2 N2 1.147(5) .
C3 N3 1.152(5) .
C4 N4 1.171(5) .
C5 N5 1.142(5) .
C6 N6 1.158(6) .
C7 N7 1.146(5) .
C8 N8 1.153(5) .
N8 Mn1 2.373(4) 4_575
Mn1 O1 1.873(3) .
Mn1 O2 1.876(3) .
Mn1 N9 1.956(4) .
Mn1 N10 1.966(3) .
Mn1 N8 2.373(4) 4_576
O1 C9 1.307(5) .
O2 C33 1.332(5) .
N9 C19 1.276(6) .
N9 C21B 1.531(12) .
N9 C21A 1.532(7) .
N10 C23 1.295(6) .
N10 C22A 1.485(9) .
N10 C22B 1.568(17) .
C9 C18 1.391(6) .
C9 C10 1.431(5) .
C10 C11 1.352(7) .
C11 C12 1.408(7) .
C12 C13 1.414(7) .
C12 C17 1.426(6) .
C13 C14 1.331(8) .
C14 C15 1.401(8) .
C15 C16 1.376(7) .
C16 C17 1.408(7) .
C17 C18 1.454(6) .
C18 C19 1.437(6) .
C20 C21B 1.464(12) .
C20 C21A 1.506(8) .
C21A C22A 1.528(9) .
C21B C22B 1.532(15) .
C23 C24 1.419(6) .
C24 C33 1.402(6) .
C24 C25 1.441(7) .
C25 C26 1.403(7) .
C25 C30 1.432(8) .
C26 C27 1.364(8) .
C27 C28 1.389(9) .
C28 C29 1.380(9) .
C29 C30 1.431(8) .
C30 C31 1.395(7) .
C31 C32 1.369(8) .
C32 C33 1.412(6) .
Mn2 O3 1.873(3) .
Mn2 O4 1.895(3) .
Mn2 N11 1.962(3) .
Mn2 N12 1.972(3) .
Mn2 O6 2.278(3) .
Mn2 O5 2.284(3) .
O3 C34 1.319(5) .
O4 C57 1.325(5) .
N11 C44 1.291(5) .
N11 C45 1.471(5) .
N12 C48 1.274(5) .
N12 C46 1.520(5) .
C34 C43 1.403(5) .
C34 C35 1.430(5) .
C35 C36 1.350(6) .
C36 C37 1.416(6) .
C37 C42 1.419(6) .
C37 C38 1.419(6) .
C38 C39 1.365(6) .
C39 C40 1.396(6) .
C40 C41 1.387(5) .
C41 C42 1.413(5) .
C42 C43 1.446(5) .
C43 C44 1.424(5) .
C45 C46 1.539(6) .
C46 C47 1.489(6) .
C48 C58 1.451(5) .
C49 C50 1.406(6) .
C49 C54 1.422(5) .
C49 C58 1.452(5) .
C50 C51 1.380(6) .
C51 C52 1.388(7) .
C52 C53 1.348(7) .
C53 C54 1.422(6) .
C54 C55 1.415(6) .
C55 C56 1.368(6) .
C56 C57 1.436(5) .
C57 C58 1.391(5) .
Mn3 O8 1.881(3) .
Mn3 O7 1.887(3) .
Mn3 N14 1.957(3) .
Mn3 N13 1.957(3) .
Mn3 O9 2.229(3) .
Mn3 O10 2.248(2) .
N13 C69 1.296(5) .
N13 C70 1.465(5) .
N14 C73 1.295(5) .
N14 C71A 1.525(7) .
N14 C71B 1.564(10) .
O7 C59 1.320(4) .
O8 C83 1.311(4) .
C59 C68 1.394(5) .
C59 C60 1.426(5) .
C60 C61 1.345(5) .
C61 C62 1.419(5) .
C62 C63 1.412(6) .
C62 C67 1.417(5) .
C63 C64 1.374(6) .
C64 C65 1.392(7) .
C65 C66 1.372(6) .
C66 C67 1.416(5) .
C67 C68 1.455(5) .
C68 C69 1.436(5) .
C70 C71B 1.368(10) .
C70 C71A 1.414(7) .
C71A C72 1.579(7) .
C72 C71B 1.593(9) .
C73 C74 1.435(5) .
C74 C83 1.405(5) .
C74 C75 1.440(5) .
C75 C76 1.410(6) .
C75 C80 1.420(5) .
C76 C77 1.375(7) .
C77 C78 1.384(7) .
C78 C79 1.359(7) .
C79 C80 1.418(6) .
C80 C81 1.407(5) .
C81 C82 1.367(5) .
C82 C83 1.428(5) .
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
1 0.000 0.538 0.250 1445.8 345.6
2 0.000 0.954 0.750 1445.8 344.7
