#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:29:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179063 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302594.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_4302594
loop_
_publ_author_name
'Houng Sik Yoo'
'Hyun Hee Ko'
'Dae Won Ryu'
'Jin Wuk Lee'
'Jung Hee Yoon'
'Woo Ram Lee'
'Hyoung Chan Kim'
'Eui Kwan Koh'
'Chang Seop Hong'
_publ_section_title
;
Octacyanometalate-Based Ferrimagnetic MVMnIII(M = Mo, W) Bimetallic Chain
Racemates with Slow Magnetic Relaxations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5617
_journal_page_last               5619
_journal_paper_doi               10.1021/ic900879d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C61 H66 Br6 Mn3 N14 O16 W'
_chemical_formula_weight         2079.41
_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                 109.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6296(7)
_cell_length_b                   15.6979(4)
_cell_length_c                   21.0807(6)
_cell_measurement_reflns_used    8384
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.722
_cell_measurement_theta_min      2.340
_cell_volume                     7387.4(4)
_computing_cell_refinement       'Bruker SMART APEXII'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1460
_diffrn_reflns_av_sigmaI/netI    0.1733
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71677
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    5.371
_exptl_absorpt_correction_T_max  0.4620
_exptl_absorpt_correction_T_min  0.2113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.264
_refine_diff_density_min         -3.140
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         17969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                9339
_reflns_number_total             17969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900879d_si_003.cif
_cod_data_source_block           p21_c
_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_database_code               4302594
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 0.645237(16) 0.69952(2) 0.322595(17) 0.01831(11) Uani 1 1 d . . .
C1 C 0.5872(4) 0.6087(6) 0.3475(4) 0.0174(19) Uani 1 1 d . . .
N1 N 0.5541(4) 0.5617(5) 0.3601(3) 0.0268(18) Uani 1 1 d . . .
C2 C 0.5841(4) 0.7679(5) 0.3597(4) 0.0145(18) Uani 1 1 d . . .
N2 N 0.5513(4) 0.8033(4) 0.3810(3) 0.0243(18) Uani 1 1 d . . .
C3 C 0.6099(4) 0.8002(6) 0.2508(4) 0.0207(19) Uiso 1 1 d . . .
N3 N 0.5920(3) 0.8548(4) 0.2124(3) 0.0216(17) Uani 1 1 d . . .
C4 C 0.6966(4) 0.8126(6) 0.3644(5) 0.026(2) Uani 1 1 d . . .
N4 N 0.7215(4) 0.8739(6) 0.3849(4) 0.038(2) Uani 1 1 d . . .
C5 C 0.7085(5) 0.7097(6) 0.2711(5) 0.036(3) Uani 1 1 d . . .
N5 N 0.7445(5) 0.7134(7) 0.2436(5) 0.061(3) Uani 1 1 d . . .
C6 C 0.6881(5) 0.5764(6) 0.3282(5) 0.034(2) Uani 1 1 d . . .
N6 N 0.7103(5) 0.5089(7) 0.3318(6) 0.063(3) Uani 1 1 d . . .
C7 C 0.5918(4) 0.6427(5) 0.2296(5) 0.0187(19) Uani 1 1 d . . .
N7 N 0.5636(4) 0.6164(5) 0.1788(4) 0.032(2) Uani 1 1 d . . .
C8 C 0.6909(5) 0.6765(6) 0.4282(5) 0.035(3) Uani 1 1 d . . .
N8 N 0.7141(4) 0.6659(6) 0.4842(4) 0.048(3) Uani 1 1 d . . .
Mn1 Mn 0.48089(6) 0.45796(8) 0.33556(6) 0.0190(3) Uani 1 1 d . . .
C9 C 0.5808(4) 0.3427(5) 0.3592(4) 0.020(2) Uani 1 1 d . . .
C10 C 0.6245(4) 0.2911(6) 0.4045(4) 0.025(2) Uani 1 1 d . . .
H10 H 0.6207 0.2781 0.4469 0.031 Uiso 1 1 calc R . .
C11 C 0.6723(5) 0.2592(6) 0.3890(5) 0.039(3) Uani 1 1 d . . .
H11 H 0.7014 0.2254 0.4209 0.047 Uiso 1 1 calc R . .
C12 C 0.6781(4) 0.2762(6) 0.3266(4) 0.025(2) Uani 1 1 d . . .
C13 C 0.6358(4) 0.3236(6) 0.2805(4) 0.025(2) Uani 1 1 d . . .
H13 H 0.6393 0.3334 0.2375 0.030 Uiso 1 1 calc R . .
C14 C 0.5872(4) 0.3580(5) 0.2959(4) 0.021(2) Uani 1 1 d . . .
C15 C 0.5427(4) 0.4072(5) 0.2431(4) 0.021(2) Uani 1 1 d . . .
H15 H 0.5480 0.4103 0.2003 0.025 Uiso 1 1 calc R . .
C16 C 0.4535(4) 0.4883(5) 0.1926(4) 0.025(2) Uani 1 1 d . . .
H16A H 0.4190 0.4501 0.1721 0.030 Uiso 1 1 calc R . .
H16B H 0.4719 0.5032 0.1581 0.030 Uiso 1 1 calc R . .
C17 C 0.4331(4) 0.5683(6) 0.2192(4) 0.024(2) Uani 1 1 d . . .
H17A H 0.4642 0.6130 0.2279 0.029 Uiso 1 1 calc R . .
H17B H 0.3957 0.5903 0.1862 0.029 Uiso 1 1 calc R . .
C18 C 0.3770(4) 0.5694(5) 0.2956(4) 0.023(2) Uani 1 1 d . . .
H18 H 0.3489 0.6035 0.2628 0.028 Uiso 1 1 calc R . .
C19 C 0.3635(4) 0.5510(5) 0.3572(4) 0.0194(19) Uani 1 1 d . . .
C20 C 0.3095(4) 0.5807(5) 0.3621(5) 0.027(2) Uani 1 1 d . . .
H20 H 0.2812 0.6077 0.3247 0.033 Uiso 1 1 calc R . .
C21 C 0.2971(4) 0.5708(6) 0.4213(5) 0.030(2) Uani 1 1 d . . .
C22 C 0.3396(4) 0.5329(6) 0.4773(5) 0.026(2) Uani 1 1 d . . .
H22 H 0.3314 0.5270 0.5183 0.031 Uiso 1 1 calc R . .
C23 C 0.3931(4) 0.5046(5) 0.4725(4) 0.025(2) Uani 1 1 d . . .
H23 H 0.4217 0.4799 0.5108 0.030 Uiso 1 1 calc R . .
C24 C 0.4068(4) 0.5109(5) 0.4128(4) 0.021(2) Uani 1 1 d . . .
N9 N 0.4979(3) 0.4458(4) 0.2502(3) 0.0183(16) Uani 1 1 d . . .
N10 N 0.4227(3) 0.5441(4) 0.2818(3) 0.0200(16) Uani 1 1 d . . .
O1 O 0.5362(3) 0.3738(4) 0.3782(3) 0.0243(14) Uani 1 1 d . . .
O2 O 0.4578(3) 0.4801(4) 0.4116(3) 0.0227(14) Uani 1 1 d . . .
Br1 Br 0.74544(5) 0.23418(7) 0.30633(5) 0.0345(3) Uani 1 1 d . . .
Br2 Br 0.22234(5) 0.60718(8) 0.42597(6) 0.0455(3) Uani 1 1 d . . .
Mn2 Mn 0.51854(6) 0.85873(8) 0.46530(6) 0.0179(3) Uani 1 1 d . . .
C25 C 0.6281(4) 0.9554(5) 0.4923(4) 0.024(2) Uani 1 1 d . . .
C26 C 0.6566(4) 1.0283(5) 0.4774(4) 0.021(2) Uani 1 1 d . . .
H26 H 0.6331 1.0738 0.4527 0.026 Uiso 1 1 calc R . .
C27 C 0.7179(4) 1.0339(5) 0.4982(4) 0.024(2) Uani 1 1 d . . .
H27 H 0.7366 1.0829 0.4875 0.029 Uiso 1 1 calc R . .
C28 C 0.7527(4) 0.9677(6) 0.5350(4) 0.025(2) Uani 1 1 d . . .
C29 C 0.7274(4) 0.8968(5) 0.5509(4) 0.021(2) Uani 1 1 d . . .
H29 H 0.7520 0.8524 0.5761 0.026 Uiso 1 1 calc R . .
C30 C 0.6649(4) 0.8890(5) 0.5301(4) 0.022(2) Uani 1 1 d . . .
C31 C 0.6403(4) 0.8123(5) 0.5483(4) 0.021(2) Uani 1 1 d . . .
H31 H 0.6676 0.7729 0.5766 0.025 Uiso 1 1 calc R . .
C32 C 0.5614(4) 0.7149(5) 0.5509(4) 0.020(2) Uani 1 1 d . . .
H32A H 0.5464 0.7277 0.5886 0.024 Uiso 1 1 calc R . .
H32B H 0.5941 0.6726 0.5665 0.024 Uiso 1 1 calc R . .
C33 C 0.5113(4) 0.6802(5) 0.4917(4) 0.021(2) Uani 1 1 d . . .
H33A H 0.5277 0.6540 0.4587 0.025 Uiso 1 1 calc R . .
H33B H 0.4883 0.6365 0.5067 0.025 Uiso 1 1 calc R . .
C34 C 0.4168(4) 0.7478(5) 0.4414(4) 0.020(2) Uani 1 1 d . . .
H34 H 0.3999 0.6949 0.4476 0.024 Uiso 1 1 calc R . .
C35 C 0.3746(4) 0.8159(5) 0.4088(4) 0.022(2) Uani 1 1 d . . .
C36 C 0.3125(4) 0.7996(6) 0.3908(4) 0.024(2) Uani 1 1 d . . .
H36 H 0.2989 0.7473 0.4033 0.028 Uiso 1 1 calc R . .
C37 C 0.2720(4) 0.8589(6) 0.3554(5) 0.027(2) Uani 1 1 d . . .
C38 C 0.2921(4) 0.9348(6) 0.3391(4) 0.026(2) Uani 1 1 d . . .
H38 H 0.2637 0.9758 0.3146 0.032 Uiso 1 1 calc R . .
C39 C 0.3506(4) 0.9533(6) 0.3567(4) 0.023(2) Uani 1 1 d . . .
H39 H 0.3627 1.0069 0.3446 0.028 Uiso 1 1 calc R . .
C40 C 0.3940(4) 0.8955(5) 0.3925(4) 0.0188(19) Uani 1 1 d . . .
N11 N 0.5835(3) 0.7927(4) 0.5289(3) 0.0194(16) Uani 1 1 d . . .
N12 N 0.4730(3) 0.7524(4) 0.4618(3) 0.0183(16) Uani 1 1 d . . .
Br3 Br 0.83725(4) 0.97812(7) 0.55873(5) 0.0367(3) Uani 1 1 d . . .
Br4 Br 0.18920(5) 0.83344(7) 0.33105(6) 0.0407(3) Uani 1 1 d . . .
O3 O 0.5689(3) 0.9533(3) 0.4719(3) 0.0205(13) Uani 1 1 d . . .
O4 O 0.4518(3) 0.9146(3) 0.4068(3) 0.0209(14) Uani 1 1 d . . .
O5 O 0.4859(3) 0.8956(4) 0.5487(3) 0.0220(14) Uani 1 1 d . . .
Mn3 Mn 0.03415(6) 0.33657(9) 0.02686(7) 0.0260(3) Uani 1 1 d . . .
C41 C 0.0166(4) 0.3844(6) 0.1505(5) 0.030(2) Uani 1 1 d . . .
C42 C -0.0176(5) 0.4308(7) 0.1823(5) 0.040(3) Uani 1 1 d . . .
H42 H -0.0557 0.4524 0.1563 0.047 Uiso 1 1 calc R . .
C43 C 0.0034(5) 0.4451(7) 0.2503(5) 0.044(3) Uani 1 1 d . . .
H43 H -0.0203 0.4762 0.2710 0.052 Uiso 1 1 calc R . .
C44 C 0.0585(5) 0.4147(6) 0.2887(5) 0.036(3) Uani 1 1 d . . .
C45 C 0.0927(5) 0.3685(6) 0.2602(5) 0.031(2) Uani 1 1 d . . .
H45 H 0.1305 0.3471 0.2874 0.037 Uiso 1 1 calc R . .
C46 C 0.0725(4) 0.3525(6) 0.1909(4) 0.026(2) Uani 1 1 d . . .
C47 C 0.1104(4) 0.3017(6) 0.1638(5) 0.033(2) Uani 1 1 d . . .
H47 H 0.1454 0.2775 0.1949 0.039 Uiso 1 1 calc R . .
C48 C 0.1409(5) 0.2336(7) 0.0789(5) 0.039(3) Uani 1 1 d . . .
H48A H 0.1242 0.1754 0.0691 0.047 Uiso 1 1 calc R . .
H48B H 0.1805 0.2297 0.1144 0.047 Uiso 1 1 calc R . .
C49 C 0.1477(4) 0.2718(6) 0.0173(5) 0.032(2) Uani 1 1 d . . .
H49A H 0.1642 0.2295 -0.0068 0.038 Uiso 1 1 calc R . .
H49B H 0.1748 0.3216 0.0287 0.038 Uiso 1 1 calc R . .
C50 C 0.0713(4) 0.2980(6) -0.0901(5) 0.028(2) Uani 1 1 d . . .
H50 H 0.1004 0.2791 -0.1092 0.034 Uiso 1 1 calc R . .
C51 C 0.0141(4) 0.3241(6) -0.1354(5) 0.027(2) Uani 1 1 d . . .
C52 C 0.0048(4) 0.3106(6) -0.2050(5) 0.031(2) Uani 1 1 d . . .
H52 H 0.0357 0.2868 -0.2189 0.037 Uiso 1 1 calc R . .
C53 C -0.0489(4) 0.3321(6) -0.2515(4) 0.029(2) Uani 1 1 d . . .
C54 C -0.0949(5) 0.3674(7) -0.2312(5) 0.038(3) Uani 1 1 d . . .
H54 H -0.1325 0.3811 -0.2635 0.045 Uiso 1 1 calc R . .
C55 C -0.0849(4) 0.3819(6) -0.1640(5) 0.029(2) Uani 1 1 d . . .
H55 H -0.1160 0.4069 -0.1509 0.035 Uiso 1 1 calc R . .
C56 C -0.0317(4) 0.3615(6) -0.1150(5) 0.025(2) Uani 1 1 d . . .
N13 N 0.1006(4) 0.2870(5) 0.1022(4) 0.0301(19) Uani 1 1 d . . .
N14 N 0.0863(3) 0.2982(5) -0.0248(4) 0.0283(18) Uani 1 1 d . . .
Br5 Br 0.08673(6) 0.43377(7) 0.38316(5) 0.0519(3) Uani 1 1 d . . .
Br6 Br -0.06181(5) 0.31357(7) -0.34369(5) 0.0392(3) Uani 1 1 d . . .
O6 O -0.0073(3) 0.3702(4) 0.0850(3) 0.0298(15) Uani 1 1 d . . .
O7 O -0.0247(3) 0.3796(4) -0.0515(3) 0.0259(15) Uani 1 1 d . . .
O8 O 0.0806(3) 0.4642(4) 0.0445(3) 0.0286(15) Uani 1 1 d . . .
O9 O -0.0113(3) 0.2094(4) 0.0073(3) 0.0388(18) Uani 1 1 d . . .
C57 C 0.2152(6) 0.4793(9) 0.1972(6) 0.068(4) Uani 1 1 d . . .
H57A H 0.2471 0.5197 0.2195 0.101 Uiso 1 1 calc R . .
H57B H 0.2303 0.4210 0.2074 0.101 Uiso 1 1 calc R . .
H57C H 0.1812 0.4879 0.2135 0.101 Uiso 1 1 calc R . .
O10 O 0.1962(4) 0.4928(5) 0.1261(4) 0.057(2) Uani 1 1 d . . .
H10A H 0.2069 0.4513 0.1076 0.085 Uiso 1 1 calc R . .
C58 C 0.2542(8) 0.3753(11) 0.3517(9) 0.116(7) Uani 1 1 d . . .
H58A H 0.2931 0.3897 0.3848 0.174 Uiso 1 1 calc R . .
H58B H 0.2273 0.4244 0.3451 0.174 Uiso 1 1 calc R . .
H58C H 0.2598 0.3605 0.3089 0.174 Uiso 1 1 calc R . .
O11 O 0.2277(5) 0.3015(6) 0.3762(4) 0.083(3) Uani 1 1 d . . .
H11A H 0.2486 0.2903 0.4160 0.125 Uiso 1 1 calc R . .
C59 C 0.1392(6) 0.0956(8) 0.2584(7) 0.067(4) Uani 1 1 d . . .
H59A H 0.1731 0.0851 0.2423 0.101 Uiso 1 1 calc R . .
H59B H 0.1029 0.1052 0.2201 0.101 Uiso 1 1 calc R . .
H59C H 0.1335 0.0461 0.2840 0.101 Uiso 1 1 calc R . .
O12 O 0.1518(5) 0.1716(7) 0.3021(5) 0.081(3) Uani 1 1 d . . .
H12 H 0.1848 0.1927 0.3035 0.122 Uiso 1 1 calc R . .
C60 C 0.1699(8) 0.9925(12) 0.0525(8) 0.105(6) Uani 1 1 d . . .
O13 O 0.1880(4) 0.9189(5) 0.0956(4) 0.065(2) Uani 1 1 d . . .
C61 C 0.1526(5) 0.7065(7) 0.0052(6) 0.045(3) Uani 1 1 d . . .
H61A H 0.1889 0.7140 -0.0070 0.068 Uiso 1 1 calc R . .
H61B H 0.1230 0.6741 -0.0299 0.068 Uiso 1 1 calc R . .
H61C H 0.1626 0.6755 0.0479 0.068 Uiso 1 1 calc R . .
O14 O 0.1289(4) 0.7869(5) 0.0122(5) 0.061(2) Uani 1 1 d . . .
H14 H 0.1271 0.7918 0.0512 0.091 Uiso 1 1 calc R . .
O15 O 0.0254(8) 0.0566(12) 0.0521(13) 0.258(12) Uani 1 1 d . . .
O16 O 0.0956(8) 0.9158(17) 0.1508(7) 0.276(14) 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 W1 C2 145.2(3) . . ?
C5 W1 C7 82.4(3) . . ?
C2 W1 C7 106.0(3) . . ?
C5 W1 C3 76.3(4) . . ?
C2 W1 C3 74.7(3) . . ?
C7 W1 C3 71.8(3) . . ?
C5 W1 C1 141.6(4) . . ?
C2 W1 C1 71.6(3) . . ?
C7 W1 C1 73.5(3) . . ?
C3 W1 C1 121.5(3) . . ?
C5 W1 C8 109.9(4) . . ?
C2 W1 C8 83.0(4) . . ?
C7 W1 C8 144.7(3) . . ?
C3 W1 C8 142.4(3) . . ?
C1 W1 C8 77.4(3) . . ?
C5 W1 C6 72.5(4) . . ?
C2 W1 C6 141.8(3) . . ?
C7 W1 C6 78.7(3) . . ?
C3 W1 C6 139.3(3) . . ?
C1 W1 C6 73.8(4) . . ?
C8 W1 C6 74.2(4) . . ?
C5 W1 C4 75.7(4) . . ?
C2 W1 C4 78.2(3) . . ?
C7 W1 C4 142.7(3) . . ?
C3 W1 C4 73.9(3) . . ?
C1 W1 C4 139.2(3) . . ?
C8 W1 C4 72.2(4) . . ?
C6 W1 C4 121.3(4) . . ?
N1 C1 W1 177.6(7) . . ?
C1 N1 Mn1 154.7(6) . . ?
N2 C2 W1 178.2(7) . . ?
C2 N2 Mn2 155.3(7) . . ?
N3 C3 W1 178.6(8) . . ?
C3 N3 Mn1 149.5(7) . 2_655 ?
N4 C4 W1 177.1(9) . . ?
N5 C5 W1 178.1(10) . . ?
N6 C6 W1 178.3(10) . . ?
N7 C7 W1 176.5(8) . . ?
N8 C8 W1 178.2(11) . . ?
O1 Mn1 O2 94.2(3) . . ?
O1 Mn1 N9 92.9(3) . . ?
O2 Mn1 N9 172.9(3) . . ?
O1 Mn1 N10 174.6(3) . . ?
O2 Mn1 N10 91.2(3) . . ?
N9 Mn1 N10 81.8(3) . . ?
O1 Mn1 N1 92.1(3) . . ?
O2 Mn1 N1 94.8(3) . . ?
N9 Mn1 N1 84.9(3) . . ?
N10 Mn1 N1 88.6(3) . . ?
O1 Mn1 N3 91.0(3) . 2_645 ?
O2 Mn1 N3 96.8(3) . 2_645 ?
N9 Mn1 N3 83.1(3) . 2_645 ?
N10 Mn1 N3 87.2(3) . 2_645 ?
N1 Mn1 N3 167.7(2) . 2_645 ?
O1 C9 C10 118.8(8) . . ?
O1 C9 C14 124.0(8) . . ?
C10 C9 C14 117.2(8) . . ?
C11 C10 C9 121.9(8) . . ?
C10 C11 C12 120.0(9) . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 Br1 120.2(7) . . ?
C11 C12 Br1 119.8(7) . . ?
C12 C13 C14 120.7(8) . . ?
C13 C14 C9 120.2(8) . . ?
C13 C14 C15 117.5(8) . . ?
C9 C14 C15 122.2(8) . . ?
N9 C15 C14 125.1(8) . . ?
N9 C16 C17 107.2(7) . . ?
N10 C17 C16 106.6(7) . . ?
N10 C18 C19 126.1(8) . . ?
C20 C19 C24 120.9(8) . . ?
C20 C19 C18 118.1(8) . . ?
C24 C19 C18 120.7(8) . . ?
C21 C20 C19 120.0(9) . . ?
C20 C21 C22 120.2(9) . . ?
C20 C21 Br2 119.5(7) . . ?
C22 C21 Br2 120.4(7) . . ?
C23 C22 C21 119.6(9) . . ?
C22 C23 C24 122.2(9) . . ?
O2 C24 C23 118.5(8) . . ?
O2 C24 C19 124.4(8) . . ?
C23 C24 C19 117.1(9) . . ?
C15 N9 C16 120.8(7) . . ?
C15 N9 Mn1 125.4(6) . . ?
C16 N9 Mn1 113.7(6) . . ?
C18 N10 C17 121.9(7) . . ?
C18 N10 Mn1 124.2(6) . . ?
C17 N10 Mn1 113.5(6) . . ?
C9 O1 Mn1 127.6(5) . . ?
C24 O2 Mn1 127.6(5) . . ?
O4 Mn2 O3 93.2(3) . . ?
O4 Mn2 N11 174.7(3) . . ?
O3 Mn2 N11 91.8(3) . . ?
O4 Mn2 N12 92.3(3) . . ?
O3 Mn2 N12 174.2(3) . . ?
N11 Mn2 N12 82.8(3) . . ?
O4 Mn2 O5 87.9(2) . . ?
O3 Mn2 O5 96.4(2) . . ?
N11 Mn2 O5 89.7(2) . . ?
N12 Mn2 O5 85.6(3) . . ?
O4 Mn2 N2 95.2(3) . . ?
O3 Mn2 N2 89.5(3) . . ?
N11 Mn2 N2 86.7(3) . . ?
N12 Mn2 N2 88.2(3) . . ?
O5 Mn2 N2 173.2(2) . . ?
O3 C25 C26 118.5(8) . . ?
O3 C25 C30 123.5(8) . . ?
C26 C25 C30 117.9(8) . . ?
C27 C26 C25 120.7(8) . . ?
C26 C27 C28 119.9(8) . . ?
C29 C28 C27 121.5(8) . . ?
C29 C28 Br3 121.0(7) . . ?
C27 C28 Br3 117.4(7) . . ?
C28 C29 C30 119.9(8) . . ?
C29 C30 C25 120.0(8) . . ?
C29 C30 C31 117.6(8) . . ?
C25 C30 C31 122.4(8) . . ?
N11 C31 C30 125.1(8) . . ?
N11 C32 C33 107.6(7) . . ?
N12 C33 C32 106.4(6) . . ?
N12 C34 C35 126.7(8) . . ?
C40 C35 C36 119.1(8) . . ?
C40 C35 C34 122.2(8) . . ?
C36 C35 C34 118.6(8) . . ?
C37 C36 C35 120.1(9) . . ?
C36 C37 C38 119.5(9) . . ?
C36 C37 Br4 118.7(7) . . ?
C38 C37 Br4 121.8(7) . . ?
C39 C38 C37 122.0(9) . . ?
C38 C39 C40 121.3(9) . . ?
O4 C40 C39 119.7(8) . . ?
O4 C40 C35 122.3(8) . . ?
C39 C40 C35 118.0(8) . . ?
C31 N11 C32 122.3(7) . . ?
C31 N11 Mn2 125.6(6) . . ?
C32 N11 Mn2 112.1(5) . . ?
C34 N12 C33 122.7(7) . . ?
C34 N12 Mn2 124.3(6) . . ?
C33 N12 Mn2 112.8(6) . . ?
C25 O3 Mn2 128.3(5) . . ?
C40 O4 Mn2 128.6(5) . . ?
O6 Mn3 O7 94.4(3) . . ?
O6 Mn3 N14 173.1(3) . . ?
O7 Mn3 N14 92.3(3) . . ?
O6 Mn3 N13 91.9(3) . . ?
O7 Mn3 N13 173.7(3) . . ?
N14 Mn3 N13 81.4(3) . . ?
O6 Mn3 O9 92.9(3) . . ?
O7 Mn3 O9 89.3(3) . . ?
N14 Mn3 O9 88.6(3) . . ?
N13 Mn3 O9 90.2(3) . . ?
O6 Mn3 O8 88.4(3) . . ?
O7 Mn3 O8 90.3(2) . . ?
N14 Mn3 O8 90.2(3) . . ?
N13 Mn3 O8 90.1(3) . . ?
O9 Mn3 O8 178.7(3) . . ?
O6 C41 C42 117.8(8) . . ?
O6 C41 C46 124.3(9) . . ?
C42 C41 C46 117.9(9) . . ?
C43 C42 C41 120.8(10) . . ?
C44 C43 C42 120.5(10) . . ?
C45 C44 C43 120.6(9) . . ?
C45 C44 Br5 119.3(7) . . ?
C43 C44 Br5 120.1(8) . . ?
C44 C45 C46 120.4(9) . . ?
C45 C46 C41 119.8(9) . . ?
C45 C46 C47 117.8(9) . . ?
C41 C46 C47 122.5(8) . . ?
N13 C47 C46 125.2(9) . . ?
N13 C48 C49 109.2(8) . . ?
C48 C49 N14 105.7(8) . . ?
N14 C50 C51 124.9(9) . . ?
C56 C51 C52 119.9(8) . . ?
C56 C51 C50 124.3(9) . . ?
C52 C51 C50 115.8(8) . . ?
C53 C52 C51 119.7(9) . . ?
C52 C53 C54 120.4(9) . . ?
C52 C53 Br6 120.0(7) . . ?
C54 C53 Br6 119.6(7) . . ?
C55 C54 C53 119.4(9) . . ?
C54 C55 C56 122.6(9) . . ?
O7 C56 C55 119.2(8) . . ?
O7 C56 C51 122.8(8) . . ?
C55 C56 C51 118.0(9) . . ?
C47 N13 C48 121.8(8) . . ?
C47 N13 Mn3 125.4(7) . . ?
C48 N13 Mn3 112.6(6) . . ?
C50 N14 C49 120.2(8) . . ?
C50 N14 Mn3 125.2(7) . . ?
C49 N14 Mn3 114.6(6) . . ?
C41 O6 Mn3 126.2(6) . . ?
C56 O7 Mn3 127.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C5 2.122(12) . ?
W1 C2 2.142(9) . ?
W1 C7 2.147(9) . ?
W1 C3 2.157(9) . ?
W1 C1 2.159(9) . ?
W1 C8 2.162(9) . ?
W1 C6 2.168(10) . ?
W1 C4 2.167(9) . ?
C1 N1 1.167(11) . ?
N1 Mn1 2.308(8) . ?
C2 N2 1.159(10) . ?
N2 Mn2 2.326(8) . ?
C3 N3 1.160(10) . ?
N3 Mn1 2.339(7) 2_655 ?
C4 N4 1.138(11) . ?
C5 N5 1.179(13) . ?
C6 N6 1.173(13) . ?
C7 N7 1.139(11) . ?
C8 N8 1.139(11) . ?
Mn1 O1 1.868(6) . ?
Mn1 O2 1.888(6) . ?
Mn1 N9 1.978(7) . ?
Mn1 N10 1.995(7) . ?
Mn1 N3 2.339(7) 2_645 ?
C9 O1 1.338(10) . ?
C9 C10 1.410(12) . ?
C9 C14 1.412(12) . ?
C10 C11 1.367(13) . ?
C11 C12 1.395(13) . ?
C12 C13 1.365(12) . ?
C12 Br1 1.895(10) . ?
C13 C14 1.400(12) . ?
C14 C15 1.474(12) . ?
C15 N9 1.271(11) . ?
C16 N9 1.478(10) . ?
C16 C17 1.517(12) . ?
C17 N10 1.469(11) . ?
C18 N10 1.271(11) . ?
C18 C19 1.465(12) . ?
C19 C20 1.394(12) . ?
C19 C24 1.426(11) . ?
C20 C21 1.380(13) . ?
C21 C22 1.407(13) . ?
C21 Br2 1.890(10) . ?
C22 C23 1.375(13) . ?
C23 C24 1.400(12) . ?
C24 O2 1.307(10) . ?
Mn2 O4 1.872(6) . ?
Mn2 O3 1.880(6) . ?
Mn2 N11 1.969(7) . ?
Mn2 N12 1.973(7) . ?
Mn2 O5 2.216(6) . ?
C25 O3 1.322(10) . ?
C25 C26 1.415(12) . ?
C25 C30 1.421(12) . ?
C26 C27 1.370(12) . ?
C27 C28 1.392(12) . ?
C28 C29 1.357(12) . ?
C28 Br3 1.902(9) . ?
C29 C30 1.401(12) . ?
C30 C31 1.443(12) . ?
C31 N11 1.305(11) . ?
C32 N11 1.463(10) . ?
C32 C33 1.512(12) . ?
C33 N12 1.458(10) . ?
C34 N12 1.258(11) . ?
C34 C35 1.470(12) . ?
C35 C40 1.411(12) . ?
C35 C36 1.413(12) . ?
C36 C37 1.367(12) . ?
C37 C38 1.368(13) . ?
C37 Br4 1.896(9) . ?
C38 C39 1.339(12) . ?
C39 C40 1.391(12) . ?
C40 O4 1.333(10) . ?
Mn3 O6 1.878(6) . ?
Mn3 O7 1.901(6) . ?
Mn3 N14 1.987(8) . ?
Mn3 N13 1.989(8) . ?
Mn3 O9 2.240(7) . ?
Mn3 O8 2.257(6) . ?
C41 O6 1.329(11) . ?
C41 C42 1.409(14) . ?
C41 C46 1.409(13) . ?
C42 C43 1.374(13) . ?
C43 C44 1.373(13) . ?
C44 C45 1.364(14) . ?
C44 Br5 1.905(10) . ?
C45 C46 1.403(12) . ?
C46 C47 1.448(13) . ?
C47 N13 1.264(12) . ?
C48 N13 1.469(12) . ?
C48 C49 1.486(13) . ?
C49 N14 1.489(11) . ?
C50 N14 1.305(12) . ?
C50 C51 1.435(12) . ?
C51 C56 1.416(13) . ?
C51 C52 1.426(13) . ?
C52 C53 1.367(12) . ?
C53 C54 1.406(14) . ?
C53 Br6 1.888(9) . ?
C54 C55 1.377(13) . ?
C55 C56 1.379(12) . ?
C56 O7 1.324(10) . ?
C57 O10 1.432(14) . ?
C58 O11 1.489(16) . ?
C59 O12 1.477(15) . ?
C60 O13 1.445(18) . ?
C61 O14 1.409(12) . ?
