#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503789.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_4503789
loop_
_publ_author_name
'Podgajny, Robert'
'Nitek, Wojciech'
'Rams, Michał'
'Sieklucka, Barbara'
_publ_section_title
;
 Testing the High Spin MnII9WV6Cluster as Building Block for
 Three-Dimensional Coordination Networks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3817
_journal_paper_doi               10.1021/cg800470e
_journal_volume                  8
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H30 Mn9 N60 W6'
_chemical_formula_sum            'C132 H32 Mn9 N56 O26 W6'
_chemical_formula_weight         4415.7
_chemical_name_common            RP284
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2008-05-05T08:20:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.5520(10)
_cell_angle_beta                 115.3950(10)
_cell_angle_gamma                98.3060(10)
_cell_formula_units_Z            1
_cell_length_a                   17.1569(2)
_cell_length_b                   17.3835(2)
_cell_length_c                   19.2530(2)
_cell_measurement_reflns_used    20297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     4842.75(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0170043
_diffrn_orient_matrix_UB_12      0.0569461
_diffrn_orient_matrix_UB_13      0.0313377
_diffrn_orient_matrix_UB_21      0.0333266
_diffrn_orient_matrix_UB_22      0.0017237
_diffrn_orient_matrix_UB_23      0.0518001
_diffrn_orient_matrix_UB_31      0.0383845
_diffrn_orient_matrix_UB_32      0.0472797
_diffrn_orient_matrix_UB_33      -0.0022411
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42821
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.6801
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2093
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.509
_refine_diff_density_min         -1.55
_refine_diff_density_rms         0.381
_refine_ls_extinction_coef       0.00256(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         27604
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1005P)²+23.0350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                20030
_reflns_number_total             27604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800470e_si_002.cif
_cod_data_source_block           rp284
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4842.74(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503789
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
W1 W 0.329250(19) 0.708642(18) 0.368305(18) 0.01929(8) Uani 1 1 d .
W2 W 0.813368(18) 0.689048(17) 0.556306(17) 0.01773(8) Uani 1 1 d .
W3 W 0.576656(18) 0.676325(17) 0.812698(17) 0.01659(8) Uani 1 1 d .
Mn1 Mn 0.5 0.5 0.5 0.0150(3) Uani 1 2 d S
Mn2 Mn 0.22749(7) 0.63423(7) 0.58384(7) 0.0182(2) Uani 1 1 d .
Mn3 Mn 0.88392(7) 0.60631(7) 0.83021(7) 0.0224(2) Uani 1 1 d .
Mn4 Mn 0.55981(7) 0.65276(7) 0.24940(7) 0.0187(2) Uani 1 1 d .
Mn5 Mn 0.63144(8) 0.88546(7) 0.65747(7) 0.0230(2) Uani 1 1 d .
C11 C 0.4166(5) 0.6366(4) 0.4207(4) 0.0182(13) Uani 1 1 d .
N11 N 0.4612(4) 0.5993(4) 0.4517(4) 0.0219(12) Uani 1 1 d .
C12 C 0.2854(5) 0.6647(5) 0.4448(5) 0.0233(15) Uani 1 1 d .
N12 N 0.2645(5) 0.6418(4) 0.4876(4) 0.0287(15) Uani 1 1 d .
C13 C 0.2529(5) 0.5813(5) 0.2960(5) 0.0272(17) Uani 1 1 d .
N13 N 0.2109(5) 0.5156(4) 0.2555(4) 0.0300(15) Uani 1 1 d .
C14 C 0.4000(5) 0.6847(5) 0.2992(5) 0.0213(14) Uani 1 1 d .
N14 N 0.4435(5) 0.6739(4) 0.2675(4) 0.0247(13) Uani 1 1 d .
C15 C 0.4387(5) 0.7894(5) 0.4852(5) 0.0247(15) Uani 1 1 d .
N15 N 0.4995(5) 0.8304(4) 0.5467(4) 0.0302(15) Uani 1 1 d .
C16 C 0.2210(6) 0.7046(5) 0.2549(6) 0.0355(19) Uani 1 1 d .
N16 N 0.1637(7) 0.7037(6) 0.1949(6) 0.059(3) Uani 1 1 d .
C17 C 0.2574(8) 0.7884(6) 0.4031(6) 0.043(2) Uani 1 1 d .
N17 N 0.2171(8) 0.8304(7) 0.4209(7) 0.070(3) Uani 1 1 d .
C18 C 0.3699(7) 0.8210(5) 0.3474(6) 0.035(2) Uani 1 1 d .
N18 N 0.3935(7) 0.8793(5) 0.3359(6) 0.053(2) Uani 1 1 d .
C21 C 0.7003(5) 0.5994(4) 0.5411(4) 0.0206(14) Uani 1 1 d .
N21 N 0.6389(4) 0.5526(4) 0.5303(4) 0.0216(12) Uani 1 1 d .
C22 C 0.8079(5) 0.5694(5) 0.4864(5) 0.0209(14) Uani 1 1 d .
N22 N 0.8023(4) 0.5034(4) 0.4524(4) 0.0261(14) Uani 1 1 d .
C23 C 0.8533(5) 0.6696(5) 0.6721(5) 0.0238(15) Uani 1 1 d .
N23 N 0.8734(4) 0.6561(4) 0.7314(4) 0.0282(14) Uani 1 1 d .
C24 C 0.7002(5) 0.6786(4) 0.4426(5) 0.0211(14) Uani 1 1 d .
N24 N 0.6426(5) 0.6711(4) 0.3802(4) 0.0277(14) Uani 1 1 d .
C25 C 0.7355(5) 0.7585(5) 0.5956(5) 0.0235(15) Uani 1 1 d .
N25 N 0.6943(5) 0.7953(4) 0.6154(4) 0.0319(16) Uani 1 1 d .
C26 C 0.8619(6) 0.7291(6) 0.4803(6) 0.036(2) Uani 1 1 d .
N26 N 0.8876(6) 0.7492(7) 0.4399(6) 0.062(3) Uani 1 1 d .
C27 C 0.8953(6) 0.8128(6) 0.6299(7) 0.043(2) Uani 1 1 d .
N27 N 0.9391(7) 0.8796(6) 0.6696(8) 0.079(4) Uani 1 1 d .
C28 C 0.9503(5) 0.6819(5) 0.6030(5) 0.0282(17) Uani 1 1 d .
N28 N 1.0229(5) 0.6769(6) 0.6294(5) 0.047(2) Uani 1 1 d .
C31 C 0.5524(5) 0.6071(4) 0.6921(4) 0.0182(13) Uani 1 1 d .
N31 N 0.5373(4) 0.5735(4) 0.6280(4) 0.0218(12) Uani 1 1 d .
C32 C 0.4376(5) 0.6576(4) 0.7251(4) 0.0212(14) Uani 1 1 d .
N32 N 0.3645(4) 0.6490(4) 0.6798(4) 0.0280(14) Uani 1 1 d .
C33 C 0.7044(5) 0.6625(6) 0.8249(5) 0.0289(17) Uani 1 1 d .
N33 N 0.7724(5) 0.6545(5) 0.8322(4) 0.0332(16) Uani 1 1 d .
C34 C 0.5255(5) 0.5485(5) 0.7949(5) 0.0240(15) Uani 1 1 d .
N34 N 0.4990(5) 0.4807(4) 0.7851(4) 0.0271(14) Uani 1 1 d .
C35 C 0.5865(5) 0.7652(5) 0.7541(5) 0.0254(16) Uani 1 1 d .
N35 N 0.5934(5) 0.8119(4) 0.7216(4) 0.0333(16) Uani 1 1 d .
C36 C 0.5049(6) 0.7150(8) 0.8758(6) 0.051(3) Uani 1 1 d .
N36 N 0.4649(7) 0.7348(10) 0.9084(6) 0.092(5) Uani 1 1 d .
C37 C 0.6652(9) 0.7940(7) 0.9038(7) 0.057(3) Uani 1 1 d .
N37 N 0.7100(10) 0.8572(8) 0.9482(7) 0.095(5) Uani 1 1 d .
C38 C 0.6444(6) 0.6593(6) 0.9299(5) 0.0355(19) Uani 1 1 d .
N38 N 0.6807(7) 0.6515(6) 0.9922(5) 0.061(3) Uani 1 1 d .
N211 N 0.2572(5) 0.7749(4) 0.6169(4) 0.0240(13) Uani 1 1 d .
C212 C 0.3360(5) 0.8177(5) 0.6276(5) 0.0266(16) Uani 1 1 d .
H212 H 0.3756 0.7878 0.6203 0.032 Uiso 1 1 calc R
C213 C 0.3624(6) 0.9022(5) 0.6486(5) 0.0267(16) Uani 1 1 d .
H213 H 0.4194 0.9292 0.6567 0.032 Uiso 1 1 calc R
C214 C 0.3043(5) 0.9480(5) 0.6577(5) 0.0242(15) Uani 1 1 d .
C215 C 0.2229(6) 0.9043(5) 0.6462(5) 0.0280(17) Uani 1 1 d .
H215 H 0.1814 0.9324 0.6519 0.034 Uiso 1 1 calc R
C216 C 0.2026(5) 0.8189(5) 0.6263(5) 0.0285(17) Uani 1 1 d .
H216 H 0.1466 0.7903 0.619 0.034 Uiso 1 1 calc R
N311 N 0.9988(5) 0.5560(5) 0.8297(5) 0.0363(17) Uani 1 1 d .
C312 C 1.0000(6) 0.4789(6) 0.8294(6) 0.038(2) Uani 1 1 d .
H312 H 0.955 0.4472 0.8356 0.045 Uiso 1 1 calc R
C313 C 1.0645(6) 0.4432(6) 0.8204(6) 0.040(2) Uani 1 1 d .
H313 H 1.0624 0.3881 0.8199 0.048 Uiso 1 1 calc R
C314 C 1.1310(6) 0.4878(6) 0.8121(6) 0.0335(19) Uani 1 1 d .
C315 C 1.1351(7) 0.5707(6) 0.8206(7) 0.045(3) Uani 1 1 d .
H315 H 1.183 0.6056 0.8205 0.054 Uiso 1 1 calc R
C316 C 1.0675(7) 0.6013(6) 0.8292(7) 0.046(2) Uani 1 1 d .
H316 H 1.0711 0.6577 0.835 0.056 Uiso 1 1 calc R
N411 N 0.6144(5) 0.7894(4) 0.2781(4) 0.0248(13) Uani 1 1 d .
C412 C 0.7013(6) 0.8326(5) 0.3230(6) 0.0318(18) Uani 1 1 d .
H412 H 0.7447 0.8034 0.3409 0.038 Uiso 1 1 calc R
C413 C 0.7310(6) 0.9162(5) 0.3444(6) 0.0319(18) Uani 1 1 d .
H413 H 0.7934 0.9436 0.3765 0.038 Uiso 1 1 calc R
C414 C 0.6690(6) 0.9614(5) 0.3187(5) 0.0266(16) Uani 1 1 d .
C415 C 0.5781(6) 0.9171(5) 0.2704(5) 0.0304(17) Uani 1 1 d .
H415 H 0.5338 0.9449 0.2505 0.037 Uiso 1 1 calc R
C416 C 0.5533(5) 0.8320(5) 0.2517(5) 0.0286(17) Uani 1 1 d .
H416 H 0.4915 0.8027 0.2192 0.034 Uiso 1 1 calc R
N421 N 0.6768(4) 0.6164(4) 0.2341(4) 0.0240(13) Uani 1 1 d .
C422 C 0.7100(6) 0.5603(5) 0.2669(5) 0.0274(16) Uani 1 1 d .
H422 H 0.6898 0.544 0.3014 0.033 Uiso 1 1 calc R
C423 C 0.7707(6) 0.5256(5) 0.2535(5) 0.0298(18) Uani 1 1 d .
H423 H 0.7904 0.4852 0.2773 0.036 Uiso 1 1 calc R
C424 C 0.8036(5) 0.5494(5) 0.2050(5) 0.0288(17) Uani 1 1 d .
C425 C 0.7711(6) 0.6078(5) 0.1711(6) 0.0342(19) Uani 1 1 d .
H425 H 0.7923 0.6269 0.1382 0.041 Uiso 1 1 calc R
C426 C 0.7075(6) 0.6376(5) 0.1862(5) 0.0317(18) Uani 1 1 d .
H426 H 0.6839 0.6757 0.1607 0.038 Uiso 1 1 calc R
O21A O 0.0892(4) 0.6241(4) 0.5013(4) 0.0379(14) Uani 1 1 d D
C22A C 0.0201(13) 0.5537(12) 0.4431(12) 0.125(7) Uiso 1 1 d D
C23A C 0.0348(18) 0.5188(16) 0.3732(14) 0.157(10) Uiso 1 1 d D
O31A O 0.9013(4) 0.5679(4) 0.9354(4) 0.0412(15) Uani 1 1 d D
C32A C 0.8622(9) 0.4916(8) 0.9408(9) 0.075(4) Uiso 1 1 d D
C33A C 0.7713(11) 0.4855(12) 0.9298(13) 0.108(6) Uiso 1 1 d D
O31B O 0.9838(4) 0.7207(4) 0.9216(4) 0.0399(15) Uani 1 1 d D
C32B C 0.9818(18) 0.8039(12) 0.9198(17) 0.159(10) Uiso 1 1 d D
C33B C 1.0543(19) 0.8385(17) 0.8984(19) 0.174(11) Uiso 1 1 d D
O41A O 0.4968(4) 0.6508(4) 0.1227(3) 0.0327(13) Uani 1 1 d D
C42A C 0.4707(11) 0.5805(10) 0.0519(9) 0.094(5) Uiso 1 1 d D
C43A C 0.3945(13) 0.5860(13) -0.0230(11) 0.122(7) Uiso 1 1 d D
O51A O 0.6767(5) 0.9659(4) 0.6035(4) 0.0467(18) Uani 1 1 d D
C52A C 0.6248(12) 0.9666(11) 0.5200(9) 0.101(5) Uiso 1 1 d D
C53A C 0.6309(15) 0.8916(12) 0.4692(12) 0.119(7) Uiso 1 1 d D
O51B O 0.7620(4) 0.9512(5) 0.7674(4) 0.053(2) Uani 1 1 d D
C52B C 0.8258(13) 0.9171(12) 0.8148(11) 0.111(6) Uiso 1 1 d D
C53B C 0.878(2) 0.977(2) 0.9031(14) 0.207(14) Uiso 1 1 d D
O2 O 0.1857(4) 0.6420(3) 0.6768(3) 0.0245(11) Uani 1 1 d .
O5 O 0.5835(4) 0.9820(3) 0.7084(4) 0.0304(13) Uani 1 1 d .
O1A O 0.5441(6) 0.7815(6) 0.0810(6) 0.069(2) Uiso 1 1 d D
C2A C 0.6357(8) 0.8249(8) 0.1075(9) 0.068(3) Uiso 1 1 d D
C3A C 0.6440(9) 0.9106(8) 0.1034(9) 0.069(3) Uiso 1 1 d D
O1B O 0.6349(10) 1.0082(9) 0.8715(9) 0.131(5) Uiso 1 1 d D
C3B C 0.5115(15) 0.9453(15) 0.8771(15) 0.137(8) Uiso 1 1 d D
C2B C 0.5943(19) 1.0177(18) 0.9241(17) 0.193(13) Uiso 1 1 d D
O1C O 0.2864(6) 0.7366(6) 0.8339(5) 0.065(2) Uiso 1 1 d D
C2C C 0.298(2) 0.8236(13) 0.851(2) 0.203(14) Uiso 1 1 d D
C3C C 0.211(3) 0.840(2) 0.842(3) 0.28(2) Uiso 1 1 d D
O1D O 1.1159(18) 0.9415(16) 0.4718(16) 0.110(8) Uiso 0.5 1 d PD
C2D C 1.028(2) 0.943(3) 0.460(3) 0.156(19) Uiso 0.5 1 d PD
C3D C 1.011(4) 0.973(4) 0.529(4) 0.19(3) Uiso 0.5 1 d PD
O1E O 0.8466(13) 1.1011(12) 0.7668(12) 0.078(5) Uiso 0.5 1 d PD
C2E C 0.847(3) 1.0881(18) 0.6935(18) 0.109(12) Uiso 0.5 1 d PD
C3E C 0.8512(16) 1.0108(14) 0.6440(14) 0.055(6) Uiso 0.5 1 d PD
O1G O 1.1401(13) 0.7425(13) 1.0484(14) 0.090(6) Uiso 0.5 1 d PD
C2G C 1.2228(16) 0.8039(16) 1.078(2) 0.084(9) Uiso 0.5 1 d PD
C3G C 1.2946(18) 0.764(2) 1.085(2) 0.095(10) Uiso 0.5 1 d PD
O1F O 0.9910(10) 0.6922(11) 1.0691(11) 0.063(4) Uiso 0.5 1 d PD
C2F C 0.8915(10) 0.6819(10) 1.0569(10) 0.031(4) Uiso 0.5 1 d PD
C3F C 0.906(3) 0.758(3) 1.122(3) 0.20(3) Uiso 0.5 1 d PD
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 0 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C12 W1 C16 113.9(3) . .
C12 W1 C17 71.1(3) . .
C16 W1 C17 75.2(4) . .
C12 W1 C11 73.3(3) . .
C16 W1 C11 141.4(3) . .
C17 W1 C11 137.9(3) . .
C12 W1 C18 141.4(3) . .
C16 W1 C18 73.8(4) . .
C17 W1 C18 75.1(4) . .
C11 W1 C18 125.7(3) . .
C12 W1 C14 143.7(3) . .
C16 W1 C14 84.8(3) . .
C17 W1 C14 145.2(3) . .
C11 W1 C14 73.3(3) . .
C18 W1 C14 72.1(3) . .
C12 W1 C15 82.0(3) . .
C16 W1 C15 144.5(3) . .
C17 W1 C15 81.2(4) . .
C11 W1 C15 72.2(3) . .
C18 W1 C15 74.8(3) . .
C14 W1 C15 100.8(3) . .
C12 W1 C13 75.9(3) . .
C16 W1 C13 70.9(3) . .
C17 W1 C13 116.4(4) . .
C11 W1 C13 74.9(3) . .
C18 W1 C13 137.6(3) . .
C14 W1 C13 82.1(3) . .
C15 W1 C13 144.4(3) . .
C27 W2 C24 114.4(4) . .
C27 W2 C23 84.1(4) . .
C24 W2 C23 144.7(3) . .
C27 W2 C28 74.7(3) . .
C24 W2 C28 139.6(3) . .
C23 W2 C28 72.4(3) . .
C27 W2 C22 145.6(3) . .
C24 W2 C22 82.8(3) . .
C23 W2 C22 98.6(3) . .
C28 W2 C22 73.5(3) . .
C27 W2 C26 76.6(4) . .
C24 W2 C26 70.8(3) . .
C23 W2 C26 144.5(3) . .
C28 W2 C26 73.9(3) . .
C22 W2 C26 82.2(3) . .
C27 W2 C21 139.8(3) . .
C24 W2 C21 73.6(3) . .
C23 W2 C21 73.4(3) . .
C28 W2 C21 126.3(3) . .
C22 W2 C21 72.0(3) . .
C26 W2 C21 138.1(3) . .
C27 W2 C25 70.8(3) . .
C24 W2 C25 77.1(3) . .
C23 W2 C25 81.9(3) . .
C28 W2 C25 138.6(3) . .
C22 W2 C25 143.6(3) . .
C26 W2 C25 118.0(3) . .
C21 W2 C25 73.4(3) . .
C36 W3 C35 105.5(4) . .
C36 W3 C34 92.2(4) . .
C35 W3 C34 145.5(3) . .
C36 W3 C33 145.7(3) . .
C35 W3 C33 88.2(3) . .
C34 W3 C33 93.5(3) . .
C36 W3 C38 74.2(4) . .
C35 W3 C38 140.0(3) . .
C34 W3 C38 72.9(3) . .
C33 W3 C38 75.2(3) . .
C36 W3 C37 76.0(5) . .
C35 W3 C37 70.3(4) . .
C34 W3 C37 143.8(4) . .
C33 W3 C37 79.6(4) . .
C38 W3 C37 70.9(4) . .
C36 W3 C32 70.5(3) . .
C35 W3 C32 77.2(3) . .
C34 W3 C32 81.4(3) . .
C33 W3 C32 143.8(3) . .
C38 W3 C32 135.0(3) . .
C37 W3 C32 124.1(4) . .
C36 W3 C31 140.5(3) . .
C35 W3 C31 73.8(3) . .
C34 W3 C31 73.8(3) . .
C33 W3 C31 73.2(3) . .
C38 W3 C31 131.9(3) . .
C37 W3 C31 135.2(4) . .
C32 W3 C31 71.0(3) . .
N21 Mn1 N21 180.0000(10) 2_666 .
N21 Mn1 N11 89.7(2) 2_666 2_666
N21 Mn1 N11 90.3(2) . 2_666
N21 Mn1 N11 90.3(2) 2_666 .
N21 Mn1 N11 89.7(2) . .
N11 Mn1 N11 180.0(3) 2_666 .
N21 Mn1 N31 87.4(2) 2_666 2_666
N21 Mn1 N31 92.6(2) . 2_666
N11 Mn1 N31 93.6(2) 2_666 2_666
N11 Mn1 N31 86.4(2) . 2_666
N21 Mn1 N31 92.6(2) 2_666 .
N21 Mn1 N31 87.4(2) . .
N11 Mn1 N31 86.4(2) 2_666 .
N11 Mn1 N31 93.6(2) . .
N31 Mn1 N31 180.0000(10) 2_666 .
O21A Mn2 O2 86.1(2) . .
O21A Mn2 N32 173.2(2) . .
O2 Mn2 N32 87.2(2) . .
O21A Mn2 N12 90.1(3) . .
O2 Mn2 N12 172.3(2) . .
N32 Mn2 N12 96.4(3) . .
O21A Mn2 N22 90.8(2) . 2_666
O2 Mn2 N22 92.8(2) . 2_666
N32 Mn2 N22 91.0(3) . 2_666
N12 Mn2 N22 94.0(2) . 2_666
O21A Mn2 N211 88.5(2) . .
O2 Mn2 N211 88.8(2) . .
N32 Mn2 N211 89.9(3) . .
N12 Mn2 N211 84.3(2) . .
N22 Mn2 N211 178.2(2) 2_666 .
O31B Mn3 O31A 84.7(3) . .
O31B Mn3 N33 91.8(3) . .
O31A Mn3 N33 90.1(3) . .
O31B Mn3 N13 175.0(3) . 2_666
O31A Mn3 N13 91.2(3) . 2_666
N33 Mn3 N13 91.2(3) . 2_666
O31B Mn3 N23 90.4(3) . .
O31A Mn3 N23 175.0(3) . .
N33 Mn3 N23 89.2(3) . .
N13 Mn3 N23 93.7(3) 2_666 .
O31B Mn3 N311 88.2(3) . .
O31A Mn3 N311 89.0(3) . .
N33 Mn3 N311 179.1(3) . .
N13 Mn3 N311 88.8(3) 2_666 .
N23 Mn3 N311 91.6(3) . .
O41A Mn4 N34 93.2(2) . 2_666
O41A Mn4 N24 170.2(3) . .
N34 Mn4 N24 94.8(3) 2_666 .
O41A Mn4 N14 94.3(2) . .
N34 Mn4 N14 88.3(2) 2_666 .
N24 Mn4 N14 91.5(2) . .
O41A Mn4 N411 83.8(2) . .
N34 Mn4 N411 176.9(3) 2_666 .
N24 Mn4 N411 88.2(2) . .
N14 Mn4 N411 90.9(2) . .
O41A Mn4 N421 89.1(2) . .
N34 Mn4 N421 85.5(2) 2_666 .
N24 Mn4 N421 86.0(2) . .
N14 Mn4 N421 173.1(2) . .
N411 Mn4 N421 95.5(2) . .
O51A Mn5 N35 175.3(3) . .
O51A Mn5 O5 89.2(2) . .
N35 Mn5 O5 88.5(2) . .
O51A Mn5 O51B 84.8(3) . .
N35 Mn5 O51B 90.9(3) . .
O5 Mn5 O51B 84.6(3) . .
O51A Mn5 N15 91.8(3) . .
N35 Mn5 N15 92.4(3) . .
O5 Mn5 N15 91.7(2) . .
O51B Mn5 N15 174.9(3) . .
O51A Mn5 N25 89.1(3) . .
N35 Mn5 N25 92.8(3) . .
O5 Mn5 N25 174.1(3) . .
O51B Mn5 N25 89.7(3) . .
N15 Mn5 N25 94.0(3) . .
N11 C11 W1 176.1(6) . .
C11 N11 Mn1 159.4(6) . .
N12 C12 W1 178.0(7) . .
C12 N12 Mn2 164.2(6) . .
N13 C13 W1 177.1(7) . .
C13 N13 Mn3 173.4(7) . 2_666
N14 C14 W1 175.1(7) . .
C14 N14 Mn4 159.9(6) . .
N15 C15 W1 176.8(7) . .
C15 N15 Mn5 165.9(6) . .
N16 C16 W1 179.0(8) . .
N17 C17 W1 178.7(12) . .
N18 C18 W1 177.6(8) . .
N21 C21 W2 177.4(7) . .
C21 N21 Mn1 158.7(6) . .
N22 C22 W2 174.9(6) . .
C22 N22 Mn2 159.2(6) . 2_666
N23 C23 W2 177.2(7) . .
C23 N23 Mn3 166.9(7) . .
N24 C24 W2 176.2(6) . .
C24 N24 Mn4 164.2(6) . .
N25 C25 W2 179.1(7) . .
C25 N25 Mn5 170.2(7) . .
N26 C26 W2 179.1(10) . .
N27 C27 W2 179.7(10) . .
N28 C28 W2 178.0(8) . .
N31 C31 W3 176.7(6) . .
C31 N31 Mn1 176.2(6) . .
N32 C32 W3 178.9(7) . .
C32 N32 Mn2 174.5(6) . .
N33 C33 W3 179.0(8) . .
C33 N33 Mn3 165.7(8) . .
N34 C34 W3 179.2(7) . .
C34 N34 Mn4 173.3(6) . 2_666
N35 C35 W3 177.9(7) . .
C35 N35 Mn5 165.6(7) . .
N36 C36 W3 178.7(11) . .
N37 C37 W3 176.4(13) . .
N38 C38 W3 179.0(10) . .
C216 N211 C212 116.3(7) . .
C216 N211 Mn2 125.5(5) . .
C212 N211 Mn2 118.2(5) . .
N211 C212 C213 124.0(7) . .
C212 C213 C214 119.4(7) . .
C215 C214 C213 116.9(7) . .
C215 C214 C414 122.2(7) . 2_676
C213 C214 C414 120.8(7) . 2_676
C214 C215 C216 119.6(7) . .
N211 C216 C215 123.8(7) . .
C316 N311 C312 116.9(8) . .
C316 N311 Mn3 121.5(6) . .
C312 N311 Mn3 121.6(6) . .
N311 C312 C313 123.0(8) . .
C314 C313 C312 119.9(8) . .
C313 C314 C315 117.1(8) . .
C313 C314 C424 122.1(8) . 2_766
C315 C314 C424 120.8(8) . 2_766
C316 C315 C314 119.0(9) . .
N311 C316 C315 123.6(9) . .
C412 N411 C416 117.3(7) . .
C412 N411 Mn4 125.6(5) . .
C416 N411 Mn4 117.0(5) . .
N411 C412 C413 123.8(8) . .
C412 C413 C414 119.8(8) . .
C415 C414 C413 117.2(7) . .
C415 C414 C214 120.0(7) . 2_676
C413 C414 C214 122.8(8) . 2_676
C416 C415 C414 119.5(7) . .
N411 C416 C415 122.4(8) . .
C426 N421 C422 115.6(7) . .
C426 N421 Mn4 125.5(5) . .
C422 N421 Mn4 118.2(5) . .
N421 C422 C423 124.1(7) . .
C422 C423 C424 119.7(7) . .
C423 C424 C425 117.4(7) . .
C423 C424 C314 121.5(7) . 2_766
C425 C424 C314 121.1(7) . 2_766
C426 C425 C424 118.6(7) . .
N421 C426 C425 124.5(7) . .
C22A O21A Mn2 129.0(11) . .
O21A C22A C23A 112.2(17) . .
C32A O31A Mn3 131.6(7) . .
O31A C32A C33A 112.3(12) . .
C32B O31B Mn3 126.1(12) . .
O31B C32B C33B 109.0(18) . .
C42A O41A Mn4 125.6(8) . .
O41A C42A C43A 111.1(13) . .
C52A O51A Mn5 125.3(9) . .
O51A C52A C53A 103.4(13) . .
C52B O51B Mn5 127.8(10) . .
O51B C52B C53B 108.8(17) . .
O1A C2A C3A 111.9(11) . .
O1B C2B C3B 102.0(18) . .
O1C C2C C3C 107(2) . .
O1D C2D C3D 122(3) . .
O1D C2D C3D 127(4) . 2_776
C3D C2D C3D 60(5) . 2_776
C2D C3D C3D 67(3) . 2_776
C2D C3D C2D 120(5) . 2_776
C3D C3D C2D 53(3) 2_776 2_776
O1E C2E C3E 126(2) . .
O1G C2G C3G 110(2) . .
C3F C2F O1F 101(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C12 2.152(7) .
W1 C16 2.153(9) .
W1 C17 2.159(9) .
W1 C11 2.160(7) .
W1 C18 2.163(9) .
W1 C14 2.166(7) .
W1 C15 2.167(8) .
W1 C13 2.170(9) .
W2 C27 2.144(9) .
W2 C24 2.159(8) .
W2 C23 2.159(8) .
W2 C28 2.161(8) .
W2 C22 2.161(7) .
W2 C26 2.162(8) .
W2 C21 2.169(8) .
W2 C25 2.173(7) .
W3 C36 2.142(9) .
W3 C35 2.142(8) .
W3 C34 2.156(8) .
W3 C33 2.157(8) .
W3 C38 2.166(9) .
W3 C37 2.168(11) .
W3 C32 2.170(8) .
W3 C31 2.174(7) .
Mn1 N21 2.187(6) 2_666
Mn1 N21 2.187(6) .
Mn1 N11 2.200(6) 2_666
Mn1 N11 2.200(6) .
Mn1 N31 2.248(6) 2_666
Mn1 N31 2.248(6) .
Mn2 O21A 2.168(6) .
Mn2 O2 2.179(5) .
Mn2 N32 2.210(7) .
Mn2 N12 2.226(7) .
Mn2 N22 2.243(7) 2_666
Mn2 N211 2.297(6) .
Mn3 O31B 2.186(6) .
Mn3 O31A 2.193(6) .
Mn3 N33 2.208(7) .
Mn3 N13 2.219(7) 2_666
Mn3 N23 2.219(7) .
Mn3 N311 2.272(7) .
Mn4 O41A 2.193(6) .
Mn4 N34 2.207(7) 2_666
Mn4 N24 2.211(7) .
Mn4 N14 2.232(7) .
Mn4 N411 2.264(6) .
Mn4 N421 2.302(6) .
Mn5 O51A 2.169(6) .
Mn5 N35 2.185(7) .
Mn5 O5 2.185(5) .
Mn5 O51B 2.205(7) .
Mn5 N15 2.206(8) .
Mn5 N25 2.217(7) .
C11 N11 1.138(9) .
C12 N12 1.153(10) .
C13 N13 1.138(11) .
N13 Mn3 2.219(7) 2_666
C14 N14 1.159(9) .
C15 N15 1.152(10) .
C16 N16 1.146(12) .
C17 N17 1.166(12) .
C18 N18 1.143(12) .
C21 N21 1.140(10) .
C22 N22 1.146(10) .
N22 Mn2 2.243(7) 2_666
C23 N23 1.135(10) .
C24 N24 1.143(10) .
C25 N25 1.141(10) .
C26 N26 1.141(12) .
C27 N27 1.156(13) .
C28 N28 1.152(11) .
C31 N31 1.129(9) .
C32 N32 1.141(10) .
C33 N33 1.147(10) .
C34 N34 1.138(10) .
N34 Mn4 2.207(7) 2_666
C35 N35 1.159(10) .
C36 N36 1.148(12) .
C37 N37 1.133(14) .
C38 N38 1.143(12) .
N211 C216 1.336(10) .
N211 C212 1.349(10) .
C212 C213 1.377(11) .
C213 C214 1.404(10) .
C214 C215 1.387(11) .
C214 C414 1.474(10) 2_676
C215 C216 1.394(11) .
N311 C316 1.325(12) .
N311 C312 1.341(11) .
C312 C313 1.398(11) .
C313 C314 1.373(12) .
C314 C315 1.400(13) .
C314 C424 1.488(11) 2_766
C315 C316 1.398(12) .
N411 C412 1.342(11) .
N411 C416 1.361(10) .
C412 C413 1.366(12) .
C413 C414 1.403(11) .
C414 C415 1.401(12) .
C414 C214 1.474(10) 2_676
C415 C416 1.391(11) .
N421 C426 1.335(10) .
N421 C422 1.347(10) .
C422 C423 1.361(11) .
C423 C424 1.387(11) .
C424 C425 1.390(12) .
C424 C314 1.488(11) 2_766
C425 C426 1.382(11) .
O21A C22A 1.399(15) .
C22A C23A 1.482(17) .
O31A C32A 1.444(13) .
C32A C33A 1.466(15) .
O31B C32B 1.460(17) .
C32B C33B 1.554(18) .
O41A C42A 1.445(14) .
C42A C43A 1.511(16) .
O51A C52A 1.469(14) .
C52A C53A 1.484(16) .
O51B C52B 1.403(15) .
C52B C53B 1.538(18) .
O1A C2A 1.445(13) .
C2A C3A 1.501(14) .
O1B C2B 1.447(18) .
C3B C2B 1.506(18) .
O1C C2C 1.435(18) .
C2C C3C 1.506(19) .
O1D C2D 1.435(19) .
C2D C3D 1.470(19) .
C2D C3D 1.70(7) 2_776
C3D C3D 1.59(12) 2_776
C3D C2D 1.70(7) 2_776
O1E C2E 1.376(18) .
C2E C3E 1.488(18) .
O1G C2G 1.434(18) .
C2G C3G 1.471(18) .
O1F C2F 1.596(16) .
C2F C3F 1.489(19) .
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
C216 N211 C212 C213 1.1(12) . .
N211 C212 C213 C214 -1.6(13) . .
C212 C213 C214 C215 1.1(12) . .
C212 C213 C214 C414 179.1(8) . 2_676
C213 C214 C215 C216 -0.2(12) . .
C414 C214 C215 C216 -178.2(8) 2_676 .
C212 N211 C216 C215 -0.1(12) . .
C214 C215 C216 N211 -0.3(13) . .
N311 C312 C313 C314 0.7(16) . .
C312 C313 C314 C315 5.6(15) . .
C312 C313 C314 C424 -174.5(9) . 2_766
C313 C314 C315 C316 -5.8(16) . .
C424 C314 C315 C316 174.2(10) 2_766 .
C312 N311 C316 C315 6.3(17) . .
C314 C315 C316 N311 -0.1(18) . .
N411 C412 C413 C414 -0.3(14) . .
C412 C413 C414 C415 -1.0(12) . .
C412 C413 C414 C214 177.4(8) . 2_676
C413 C414 C415 C416 1.4(12) . .
C214 C414 C415 C416 -177.1(7) 2_676 .
C412 N411 C416 C415 -0.8(12) . .
C414 C415 C416 N411 -0.5(13) . .
N421 C422 C423 C424 1.6(14) . .
C422 C423 C424 C425 -0.9(13) . .
C422 C423 C424 C314 -179.2(8) . 2_766
C423 C424 C425 C426 -1.1(13) . .
C314 C424 C425 C426 177.2(9) 2_766 .
C422 N421 C426 C425 -2.0(13) . .
C424 C425 C426 N421 2.7(15) . .
