#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512468.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_4512468
loop_
_publ_author_name
'Yang, Fei-Lin'
'Yuan, Ai-Hua'
'Zhou, Hu'
'Zhou, Hong-Bo'
'Yang, Dan'
'Song, You'
'Li, Yi-Zhi'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Three
 Manganese(II)-Octacyanotungstate(V) Bimetallic Compounds with Linear
 Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              176
_journal_paper_doi               10.1021/cg501128n
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
;
C46 H36 Mn3 N28 O6 W2, 3(C10 H8 N4), 0.4(H4 O2), 2(H O0.50), 2.2(H2 O)
;
_chemical_formula_sum            'C76 H68 Mn3 N40 O10 W2'
_chemical_formula_weight         2234.22
_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                103.521(3)
_cell_angle_beta                 106.261(2)
_cell_angle_gamma                108.668(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6761(13)
_cell_length_b                   16.1012(15)
_cell_length_c                   18.0131(15)
_cell_measurement_temperature    173(2)
_cell_volume                     2632.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21134
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.5991
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1107
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0503
_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)+(0.08P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                8227
_reflns_number_total             9140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501128n_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512467--4512469.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4512468
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
C1 C 0.2051(6) 0.1879(3) 0.2051(3) 0.0305(10) Uani 1 1 d . . .
C2 C 0.2357(5) 0.3255(3) 0.3322(3) 0.0300(10) Uani 1 1 d . . .
C3 C 0.0328(6) 0.2415(4) 0.1212(3) 0.0361(11) Uani 1 1 d . . .
C4 C 0.0205(6) 0.3485(4) 0.2484(3) 0.0384(13) Uani 1 1 d . . .
C5 C -0.1861(6) 0.1801(3) 0.1816(3) 0.0305(10) Uani 1 1 d . . .
C6 C -0.0246(6) 0.2476(4) 0.3371(3) 0.0418(14) Uani 1 1 d . . .
C7 C -0.0643(5) 0.0744(4) 0.1430(3) 0.0320(10) Uani 1 1 d . . .
C8 C 0.0773(6) 0.1270(4) 0.3020(3) 0.0400(13) Uani 1 1 d . . .
C9 C 0.5983(6) 0.0474(4) 0.2649(3) 0.0364(11) Uani 1 1 d . . .
H9 H 0.6897 0.0926 0.2746 0.044 Uiso 1 1 calc R . .
C10 C 0.5875(6) -0.0211(4) 0.3017(3) 0.0343(11) Uani 1 1 d . . .
H10 H 0.6719 -0.0218 0.3369 0.041 Uiso 1 1 calc R . .
C11 C 0.4564(6) -0.0867(4) 0.2872(3) 0.0345(11) Uani 1 1 d . . .
C12 C 0.3325(6) -0.0856(4) 0.2362(3) 0.0348(11) Uani 1 1 d . . .
H12 H 0.2414 -0.1315 0.2261 0.042 Uiso 1 1 calc R . .
C13 C 0.3415(6) -0.0181(4) 0.2003(3) 0.0356(11) Uani 1 1 d . . .
H13 H 0.2568 -0.0171 0.1659 0.043 Uiso 1 1 calc R . .
C14 C 0.6688(6) -0.3116(4) 0.4723(3) 0.0358(11) Uani 1 1 d . . .
H14 H 0.7528 -0.3116 0.5086 0.043 Uiso 1 1 calc R . .
C15 C 0.6793(6) -0.2419(4) 0.4375(3) 0.0339(11) Uani 1 1 d . . .
H15 H 0.7697 -0.1943 0.4490 0.041 Uiso 1 1 calc R . .
C16 C 0.5524(6) -0.2444(4) 0.3853(3) 0.0359(11) Uani 1 1 d . . .
C17 C 0.4238(6) -0.3105(4) 0.3667(3) 0.0343(11) Uani 1 1 d . . .
H17 H 0.3403 -0.3102 0.3302 0.041 Uiso 1 1 calc R . .
C18 C 0.4131(6) -0.3796(4) 0.4010(3) 0.0354(11) Uani 1 1 d . . .
H18 H 0.3218 -0.4268 0.3885 0.042 Uiso 1 1 calc R . .
C19 C 0.5943(6) 0.3410(4) 0.1220(3) 0.0380(12) Uani 1 1 d . . .
H19 H 0.6849 0.3509 0.1595 0.046 Uiso 1 1 calc R . .
C20 C 0.5850(6) 0.4033(4) 0.0798(3) 0.0331(11) Uani 1 1 d . . .
H20 H 0.6689 0.4541 0.0873 0.040 Uiso 1 1 calc R . .
C21 C 0.4515(5) 0.3897(3) 0.0272(3) 0.0302(10) Uani 1 1 d . . .
C22 C 0.3291(6) 0.3151(4) 0.0152(3) 0.0371(12) Uani 1 1 d . . .
H22 H 0.2380 0.3066 -0.0208 0.045 Uiso 1 1 calc R . .
C23 C 0.3399(6) 0.2530(4) 0.0558(3) 0.0356(11) Uani 1 1 d . . .
H23 H 0.2562 0.2013 0.0472 0.043 Uiso 1 1 calc R . .
C24 C 0.6531(6) 0.5240(4) 0.2668(3) 0.0355(11) Uani 1 1 d . . .
H24 H 0.7513 0.5400 0.2967 0.043 Uiso 1 1 calc R . .
C25 C 0.6144(6) 0.5862(4) 0.2330(3) 0.0354(11) Uani 1 1 d . . .
H25 H 0.6854 0.6436 0.2387 0.042 Uiso 1 1 calc R . .
C26 C 0.4698(6) 0.5623(4) 0.1907(3) 0.0323(11) Uani 1 1 d . . .
C27 C 0.3663(6) 0.4780(4) 0.1816(3) 0.0344(11) Uani 1 1 d . . .
H27 H 0.2678 0.4621 0.1527 0.041 Uiso 1 1 calc R . .
C28 C 0.4073(6) 0.4177(4) 0.2148(3) 0.0385(12) Uani 1 1 d . . .
H28 H 0.3364 0.3599 0.2085 0.046 Uiso 1 1 calc R . .
C29 C 0.5636(6) 0.9118(4) 0.1066(3) 0.0324(11) Uani 1 1 d . . .
H29 H 0.6350 0.9687 0.1118 0.039 Uiso 1 1 calc R . .
C30 C 0.6039(6) 0.8503(4) 0.1388(3) 0.0333(11) Uani 1 1 d . . .
H30 H 0.7025 0.8646 0.1657 0.040 Uiso 1 1 calc R . .
C31 C 0.5014(6) 0.7686(3) 0.1317(3) 0.0311(10) Uani 1 1 d . . .
C32 C 0.3554(6) 0.7493(4) 0.0916(3) 0.0328(11) Uani 1 1 d . . .
H32 H 0.2829 0.6927 0.0861 0.039 Uiso 1 1 calc R . .
C33 C 0.3175(6) 0.8122(4) 0.0604(3) 0.0319(10) Uani 1 1 d . . .
H33 H 0.2194 0.7995 0.0343 0.038 Uiso 1 1 calc R . .
C34 C 0.7324(6) 0.2610(4) 0.4912(3) 0.0358(11) Uani 1 1 d . . .
H34 H 0.8241 0.3091 0.5060 0.043 Uiso 1 1 calc R . .
C35 C 0.7187(6) 0.1843(4) 0.5169(3) 0.0357(11) Uani 1 1 d . . .
H35 H 0.8012 0.1806 0.5509 0.043 Uiso 1 1 calc R . .
C36 C 0.5836(6) 0.1134(4) 0.4926(3) 0.0345(11) Uani 1 1 d . . .
C37 C 0.4640(6) 0.1193(4) 0.4455(3) 0.0391(12) Uani 1 1 d . . .
H37 H 0.3722 0.0710 0.4304 0.047 Uiso 1 1 calc R . .
C38 C 0.4750(6) 0.1951(4) 0.4193(3) 0.0333(11) Uani 1 1 d . . .
H38 H 0.3920 0.1984 0.3855 0.040 Uiso 1 1 calc R . .
Mn1 Mn 0.48960(8) 0.16574(5) 0.16687(4) 0.02881(17) Uani 1 1 d . . .
Mn2 Mn 0.5000 -0.5000 0.5000 0.0333(3) Uani 1 2 d S . .
N1 N 0.3013(4) 0.1771(3) 0.1896(2) 0.0304(9) Uani 1 1 d . . .
N2 N 0.3362(5) 0.3825(3) 0.3880(2) 0.0351(10) Uani 1 1 d . . .
N3 N 0.0357(5) 0.2541(3) 0.0598(2) 0.0357(10) Uani 1 1 d . . .
N4 N 0.0214(5) 0.4222(3) 0.2556(2) 0.0395(11) Uani 1 1 d . . .
N5 N -0.3080(5) 0.1621(3) 0.1584(2) 0.0289(9) Uani 1 1 d . . .
N6 N -0.0526(5) 0.2659(3) 0.3955(2) 0.0398(11) Uani 1 1 d . . .
N7 N -0.1211(5) 0.0008(3) 0.0912(2) 0.0417(11) Uani 1 1 d . . .
N8 N 0.0961(5) 0.0800(3) 0.3392(2) 0.0434(11) Uani 1 1 d . . .
N9 N 0.4760(5) 0.0487(3) 0.2147(3) 0.0372(10) Uani 1 1 d . . .
N10 N 0.4455(5) -0.1606(3) 0.3203(2) 0.0348(9) Uani 1 1 d . . .
N11 N 0.5697(5) -0.1702(3) 0.3548(2) 0.0342(9) Uani 1 1 d . . .
N12 N 0.5368(5) -0.3800(3) 0.4540(3) 0.0365(10) Uani 1 1 d . . .
N13 N 0.4744(5) 0.2661(3) 0.1097(2) 0.0361(9) Uani 1 1 d . . .
N14 N 0.4386(5) 0.4597(3) -0.0149(2) 0.0329(9) Uani 1 1 d . . .
N15 N 0.5506(5) 0.4397(3) 0.2573(2) 0.0348(9) Uani 1 1 d . . .
N16 N 0.4279(5) 0.6273(3) 0.1555(2) 0.0355(10) Uani 1 1 d . . .
N17 N 0.5432(5) 0.7054(3) 0.1658(2) 0.0320(9) Uani 1 1 d . . .
N18 N 0.4202(4) 0.8914(3) 0.0670(2) 0.0305(9) Uani 1 1 d . . .
N19 N 0.6092(5) 0.2656(3) 0.4434(2) 0.0314(9) Uani 1 1 d . . .
N20 N 0.5716(5) 0.0299(3) 0.5166(2) 0.0351(9) Uani 1 1 d . . .
O1W O 0.6205(4) 0.2944(2) 0.27930(18) 0.0289(7) Uani 1 1 d . . .
H1W1 H 0.6112 0.2796 0.3278 0.035 Uiso 1 1 d R . .
H1W2 H 0.5860 0.3430 0.2736 0.035 Uiso 1 1 d R . .
O2W O 0.3563(4) 0.0416(2) 0.05805(19) 0.0346(8) Uani 1 1 d . . .
H2W2 H 0.4168 0.0210 0.0330 0.041 Uiso 1 1 d R . .
H2W3 H 0.2905 0.0560 0.0183 0.041 Uiso 1 1 d R . .
O3W O 0.6609(4) -0.5393(2) 0.47016(19) 0.0360(8) Uani 1 1 d . . .
H3WA H 0.6406 -0.5958 0.4673 0.043 Uiso 1 1 d R . .
H3WC H 0.7223 -0.5040 0.5186 0.043 Uiso 1 1 d R . .
O4W O -0.0138(10) 0.7833(7) 0.2275(5) 0.040(2) Uani 0.40 1 d P A 1
H4WA H -0.0415 0.8142 0.1992 0.048 Uiso 0.40 1 d PR A 1
H4WB H 0.0545 0.8173 0.2741 0.048 Uiso 0.40 1 d PR A 1
O5W O -0.0025(13) 0.6988(9) 0.2498(6) 0.040(3) Uani 0.30 1 d P B 2
H5WC H -0.0837 0.6587 0.2423 0.048 Uiso 0.30 1 d PR B 2
H5WB H 0.0374 0.6760 0.2209 0.048 Uiso 0.30 1 d PR B 2
O6W O 1.0026(11) 0.5135(7) 0.9630(5) 0.042(2) Uani 0.40 1 d P . .
H6WA H 0.9744 0.4568 0.9604 0.064 Uiso 0.40 1 d PR . .
H6WC H 0.9309 0.5273 0.9499 0.064 Uiso 0.40 1 d PR . .
O7W O 0.9227(6) 0.5593(5) 0.4749(3) 0.0250(13) Uani 0.50 1 d P . .
H7WB H 0.9368 0.5660 0.5252 0.038 Uiso 0.50 1 d PR . .
H7WC H 0.8718 0.5020 0.4447 0.038 Uiso 0.50 1 d PR . .
O8W O 0.9695(10) 0.0521(7) 0.4965(5) 0.037(2) Uani 0.40 1 d P . .
H8WA H 1.0547 0.0586 0.5204 0.056 Uiso 0.40 1 d PR . .
H8WB H 0.9281 0.0522 0.5305 0.056 Uiso 0.40 1 d PR . .
W1 W 0.03855(2) 0.217136(13) 0.232147(9) 0.03265(10) 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'
Mn Mn 0.3368 0.7283 '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'
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
N1 C1 W1 175.8(4) . .
N2 C2 W1 176.3(4) . .
N3 C3 W1 176.6(5) . .
N4 C4 W1 174.0(5) . .
N5 C5 W1 176.2(4) . .
N6 C6 W1 177.2(5) . .
N7 C7 W1 175.3(4) . .
N8 C8 W1 178.9(5) . .
N9 C9 C10 119.7(5) . .
N9 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 120.3(5) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.0(4) . .
C10 C11 N10 120.3(5) . .
C12 C11 N10 119.5(5) . .
C13 C12 C11 120.3(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 N9 119.7(5) . .
C12 C13 H13 120.1 . .
N9 C13 H13 120.1 . .
N12 C14 C15 119.8(5) . .
N12 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 117.8(5) . .
C14 C15 H15 121.1 . .
C16 C15 H15 121.1 . .
C17 C16 C15 123.0(5) . .
C17 C16 N11 121.9(5) . .
C15 C16 N11 115.1(5) . .
C16 C17 C18 119.2(5) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C17 C18 N12 120.1(5) . .
C17 C18 H18 120.0 . .
N12 C18 H18 120.0 . .
N13 C19 C20 120.7(5) . .
N13 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 119.1(5) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C22 C21 C20 120.8(4) . .
C22 C21 N14 119.5(4) . .
C20 C21 N14 119.7(4) . .
C21 C22 C23 119.6(5) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 N13 120.3(5) . .
C22 C23 H23 119.8 . .
N13 C23 H23 119.8 . .
N15 C24 C25 121.0(5) . .
N15 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C26 C25 C24 118.7(5) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C27 C26 C25 120.6(5) . .
C27 C26 N16 120.2(5) . .
C25 C26 N16 119.2(4) . .
C28 C27 C26 119.6(5) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 N15 121.1(5) . .
C27 C28 H28 119.5 . .
N15 C28 H28 119.5 . .
C30 C29 N18 120.6(5) . .
C30 C29 H29 119.7 . .
N18 C29 H29 119.7 . .
C31 C30 C29 119.7(5) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 118.8(4) . .
C30 C31 N17 119.7(5) . .
C32 C31 N17 121.5(4) . .
C33 C32 C31 120.4(5) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
N18 C33 C32 119.6(5) . .
N18 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
N19 C34 C35 118.8(5) . .
N19 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C36 C35 C34 119.6(5) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C37 C36 C35 120.6(5) . .
C37 C36 N20 120.5(5) . .
C35 C36 N20 118.9(5) . .
C36 C37 C38 120.8(5) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
N19 C38 C37 118.7(5) . .
N19 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
N13 Mn1 O2W 97.33(14) . .
N13 Mn1 N1 82.98(16) . .
O2W Mn1 N1 92.12(15) . .
N13 Mn1 O1W 82.15(13) . .
O2W Mn1 O1W 178.07(14) . .
N1 Mn1 O1W 85.97(14) . .
N13 Mn1 N5 99.07(16) . 1_655
O2W Mn1 N5 93.30(15) . 1_655
N1 Mn1 N5 173.91(13) . 1_655
O1W Mn1 N5 88.63(14) . 1_655
N13 Mn1 N9 172.43(17) . .
O2W Mn1 N9 76.34(14) . .
N1 Mn1 N9 93.01(16) . .
O1W Mn1 N9 104.04(14) . .
N5 Mn1 N9 85.58(15) 1_655 .
O3W Mn2 O3W 180.00(6) 2_646 .
O3W Mn2 N2 88.38(16) 2_646 2_656
O3W Mn2 N2 91.62(15) . 2_656
O3W Mn2 N2 91.62(16) 2_646 1_545
O3W Mn2 N2 88.38(16) . 1_545
N2 Mn2 N2 180.000(1) 2_656 1_545
O3W Mn2 N12 96.01(14) 2_646 2_646
O3W Mn2 N12 83.99(14) . 2_646
N2 Mn2 N12 101.59(15) 2_656 2_646
N2 Mn2 N12 78.41(15) 1_545 2_646
O3W Mn2 N12 83.99(14) 2_646 .
O3W Mn2 N12 96.01(14) . .
N2 Mn2 N12 78.41(15) 2_656 .
N2 Mn2 N12 101.59(15) 1_545 .
N12 Mn2 N12 179.999(1) 2_646 .
C1 N1 Mn1 176.4(4) . .
C2 N2 Mn2 169.8(4) . 1_565
C5 N5 Mn1 156.6(4) . 1_455
C9 N9 C13 120.0(4) . .
C9 N9 Mn1 120.2(3) . .
C13 N9 Mn1 119.5(3) . .
N11 N10 C11 116.9(4) . .
N10 N11 C16 114.5(4) . .
C14 N12 C18 120.0(4) . .
C14 N12 Mn2 124.7(3) . .
C18 N12 Mn2 115.2(3) . .
C19 N13 C23 119.4(4) . .
C19 N13 Mn1 120.9(4) . .
C23 N13 Mn1 119.6(3) . .
N14 N14 C21 114.1(5) 2_665 .
C24 N15 C28 119.1(4) . .
N17 N16 C26 113.3(4) . .
N16 N17 C31 112.9(4) . .
C33 N18 C29 120.7(4) . .
C38 N19 C34 121.6(4) . .
N20 N20 C36 107.3(5) 2_656 .
Mn1 O1W H1W1 109.1 . .
Mn1 O1W H1W2 109.3 . .
H1W1 O1W H1W2 109.5 . .
Mn1 O2W H2W2 109.4 . .
Mn1 O2W H2W3 109.3 . .
H2W2 O2W H2W3 109.5 . .
Mn2 O3W H3WA 107.6 . .
H3WA O3W H3WC 107.7 . .
H4WA O4W H4WB 114.0 . .
H5WC O5W H5WB 112.4 . .
O6W O6W H6WA 57.7 2_767 .
O6W O6W H6WC 102.7 2_767 .
H6WA O6W H6WC 109.5 . .
H7WB O7W H7WC 109.5 . .
H8WA O8W H8WB 109.5 . .
C3 W1 C1 73.74(19) . .
C3 W1 C5 84.01(19) . .
C1 W1 C5 142.56(18) . .
C3 W1 C4 74.90(18) . .
C1 W1 C4 124.88(19) . .
C5 W1 C4 75.30(19) . .
C3 W1 C7 78.75(18) . .
C1 W1 C7 74.16(19) . .
C5 W1 C7 72.19(19) . .
C4 W1 C7 139.78(19) . .
C3 W1 C6 144.2(2) . .
C1 W1 C6 138.9(2) . .
C5 W1 C6 73.57(18) . .
C4 W1 C6 72.6(2) . .
C7 W1 C6 118.52(19) . .
C3 W1 C2 107.87(18) . .
C1 W1 C2 75.62(19) . .
C5 W1 C2 140.97(19) . .
C4 W1 C2 72.51(19) . .
C7 W1 C2 145.66(19) . .
C6 W1 C2 76.20(17) . .
C3 W1 C8 143.6(2) . .
C1 W1 C8 76.44(18) . .
C5 W1 C8 108.61(18) . .
C4 W1 C8 140.69(17) . .
C7 W1 C8 73.45(17) . .
C6 W1 C8 71.4(2) . .
C2 W1 C8 83.99(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.189(7) .
C1 W1 2.129(5) .
C2 N2 1.157(6) .
C2 W1 2.185(5) .
C3 N3 1.177(6) .
C3 W1 2.113(5) .
C4 N4 1.160(7) .
C4 W1 2.145(6) .
C5 N5 1.161(6) .
C5 W1 2.132(5) .
C6 N6 1.171(6) .
C6 W1 2.182(5) .
C7 N7 1.161(7) .
C7 W1 2.177(5) .
C8 N8 1.150(8) .
C8 W1 2.192(6) .
C9 N9 1.375(7) .
C9 C10 1.405(7) .
C9 H9 0.9500 .
C10 C11 1.365(7) .
C10 H10 0.9500 .
C11 C12 1.392(7) .
C11 N10 1.437(6) .
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 N9 1.400(7) .
C13 H13 0.9500 .
C14 N12 1.373(7) .
C14 C15 1.398(7) .
C14 H14 0.9500 .
C15 C16 1.398(7) .
C15 H15 0.9500 .
C16 C17 1.330(8) .
C16 N11 1.410(7) .
C17 C18 1.382(7) .
C17 H17 0.9500 .
C18 N12 1.399(7) .
C18 H18 0.9500 .
C19 N13 1.367(7) .
C19 C20 1.405(7) .
C19 H19 0.9500 .
C20 C21 1.387(7) .
C20 H20 0.9500 .
C21 C22 1.382(7) .
C21 N14 1.518(6) .
C22 C23 1.385(7) .
C22 H22 0.9500 .
C23 N13 1.406(7) .
C23 H23 0.9500 .
C24 N15 1.380(7) .
C24 C25 1.398(7) .
C24 H24 0.9500 .
C25 C26 1.391(8) .
C25 H25 0.9500 .
C26 C27 1.387(7) .
C26 N16 1.465(6) .
C27 C28 1.376(7) .
C27 H27 0.9500 .
C28 N15 1.386(7) .
C28 H28 0.9500 .
C29 C30 1.379(7) .
C29 N18 1.385(7) .
C29 H29 0.9500 .
C30 C31 1.366(7) .
C30 H30 0.9500 .
C31 C32 1.415(7) .
C31 N17 1.428(6) .
C32 C33 1.381(7) .
C32 H32 0.9500 .
C33 N18 1.343(6) .
C33 H33 0.9500 .
C34 N19 1.390(7) .
C34 C35 1.397(7) .
C34 H34 0.9500 .
C35 C36 1.391(8) .
C35 H35 0.9500 .
C36 C37 1.367(8) .
C36 N20 1.484(6) .
C37 C38 1.391(8) .
C37 H37 0.9500 .
C38 N19 1.381(7) .
C38 H38 0.9500 .
Mn1 N13 2.133(4) .
Mn1 O2W 2.155(3) .
Mn1 N1 2.215(4) .
Mn1 O1W 2.224(3) .
Mn1 N5 2.227(4) 1_655
Mn1 N9 2.228(4) .
Mn2 O3W 2.167(4) 2_646
Mn2 O3W 2.167(4) .
Mn2 N2 2.198(4) 2_656
Mn2 N2 2.198(4) 1_545
Mn2 N12 2.240(4) 2_646
Mn2 N12 2.240(4) .
N2 Mn2 2.198(4) 1_565
N5 Mn1 2.227(4) 1_455
N10 N11 1.372(6) .
N14 N14 1.371(9) 2_665
N16 N17 1.379(6) .
N20 N20 1.378(9) 2_656
O1W H1W1 0.9802 .
O1W H1W2 0.9801 .
O2W H2W2 0.9800 .
O2W H2W3 0.9800 .
O3W H3WA 0.8501 .
O3W H3WC 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
O5W H5WC 0.8500 .
O5W H5WB 0.8500 .
O6W O6W 1.506(18) 2_767
O6W H6WA 0.8500 .
O6W H6WC 0.8500 .
O7W H7WB 0.8499 .
O7W H7WC 0.8500 .
O8W H8WA 0.8499 .
O8W H8WB 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N9 C9 C10 C11 0.6(8) . .
C9 C10 C11 C12 -0.4(7) . .
C9 C10 C11 N10 175.8(4) . .
C10 C11 C12 C13 -0.2(7) . .
N10 C11 C12 C13 -176.5(4) . .
C11 C12 C13 N9 0.7(7) . .
N12 C14 C15 C16 0.7(7) . .
C14 C15 C16 C17 -1.0(7) . .
C14 C15 C16 N11 177.6(4) . .
C15 C16 C17 C18 1.0(8) . .
N11 C16 C17 C18 -177.5(5) . .
C16 C17 C18 N12 -0.6(8) . .
N13 C19 C20 C21 2.0(8) . .
C19 C20 C21 C22 -0.9(7) . .
C19 C20 C21 N14 176.3(4) . .
C20 C21 C22 C23 -0.4(7) . .
N14 C21 C22 C23 -177.6(4) . .
C21 C22 C23 N13 0.7(8) . .
N15 C24 C25 C26 1.2(7) . .
C24 C25 C26 C27 -0.6(7) . .
C24 C25 C26 N16 179.5(4) . .
C25 C26 C27 C28 0.0(7) . .
N16 C26 C27 C28 179.8(4) . .
C26 C27 C28 N15 0.1(7) . .
N18 C29 C30 C31 -0.2(7) . .
C29 C30 C31 C32 -0.3(7) . .
C29 C30 C31 N17 -179.3(4) . .
C30 C31 C32 C33 -0.1(7) . .
N17 C31 C32 C33 178.9(4) . .
C31 C32 C33 N18 1.1(6) . .
N19 C34 C35 C36 1.8(7) . .
C34 C35 C36 C37 -1.7(7) . .
C34 C35 C36 N20 176.7(4) . .
C35 C36 C37 C38 1.5(7) . .
N20 C36 C37 C38 -176.8(4) . .
C36 C37 C38 N19 -1.5(7) . .
O2W Mn1 N9 C9 130.8(4) . .
N1 Mn1 N9 C9 -137.8(4) . .
O1W Mn1 N9 C9 -51.2(4) . .
N5 Mn1 N9 C9 36.3(4) 1_655 .
O2W Mn1 N9 C13 -55.7(4) . .
N1 Mn1 N9 C13 35.7(4) . .
O1W Mn1 N9 C13 122.3(4) . .
N5 Mn1 N9 C13 -150.2(4) 1_655 .
C10 C11 N10 N11 -10.0(6) . .
C12 C11 N10 N11 166.2(4) . .
C11 N10 N11 C16 -179.2(4) . .
C17 C16 N11 N10 13.2(6) . .
C15 C16 N11 N10 -165.4(4) . .
C15 C14 N12 C18 -0.4(7) . .
C15 C14 N12 Mn2 177.6(3) . .
C17 C18 N12 C14 0.3(7) . .
C17 C18 N12 Mn2 -177.8(4) . .
O3W Mn2 N12 C14 132.5(4) 2_646 .
O3W Mn2 N12 C14 -47.5(4) . .
N2 Mn2 N12 C14 43.0(4) 2_656 .
N2 Mn2 N12 C14 -137.0(4) 1_545 .
O3W Mn2 N12 C18 -49.4(3) 2_646 .
O3W Mn2 N12 C18 130.6(3) . .
N2 Mn2 N12 C18 -139.0(4) 2_656 .
N2 Mn2 N12 C18 41.0(4) 1_545 .
C20 C19 N13 C23 -1.7(7) . .
C20 C19 N13 Mn1 175.6(4) . .
C22 C23 N13 C19 0.4(7) . .
C22 C23 N13 Mn1 -177.0(4) . .
O2W Mn1 N13 C19 -131.4(4) . .
N1 Mn1 N13 C19 137.4(4) . .
O1W Mn1 N13 C19 50.5(4) . .
N5 Mn1 N13 C19 -36.8(4) 1_655 .
O2W Mn1 N13 C23 45.9(4) . .
N1 Mn1 N13 C23 -45.3(4) . .
O1W Mn1 N13 C23 -132.2(4) . .
N5 Mn1 N13 C23 140.5(4) 1_655 .
C22 C21 N14 N14 166.9(5) . 2_665
C20 C21 N14 N14 -10.4(7) . 2_665
C25 C24 N15 C28 -1.1(7) . .
C27 C28 N15 C24 0.5(7) . .
C27 C26 N16 N17 -176.7(4) . .
C25 C26 N16 N17 3.1(6) . .
C26 N16 N17 C31 -179.7(4) . .
C30 C31 N17 N16 178.6(4) . .
C32 C31 N17 N16 -0.4(6) . .
C32 C33 N18 C29 -1.6(6) . .
C30 C29 N18 C33 1.2(6) . .
C37 C38 N19 C34 1.6(6) . .
C35 C34 N19 C38 -1.8(7) . .
C37 C36 N20 N20 -0.3(6) . 2_656
C35 C36 N20 N20 -178.6(5) . 2_656
