#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208684.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_7208684
loop_
_publ_author_name
'Nowicka, Beata'
'Stadnicka, Katarzyna'
'Nitek, Wojciech'
'Rams, Michał'
'Sieklucka, Barbara'
_publ_section_title
;
 Geometrical isomerism in pentadecanuclear high-spin Ni9W6 clusters with
 symmetrical bidentate ligands detected
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6559
_journal_paper_doi               10.1039/c2ce25537e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C152 H116 N64 Ni9 O12 W6'
_chemical_formula_weight         4662.35
_chemical_name_common            (Ni(Ni(4,4'dmbpy)(H2O))8(W(CN)8)6)*18H2O
_chemical_name_systematic
;
{Ni[Ni(4,4'dmbpy)(H2O)]8[W(CN)8]6}*18H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.918(5)
_cell_angle_beta                 111.191(5)
_cell_angle_gamma                115.588(5)
_cell_formula_units_Z            1
_cell_length_a                   19.195(5)
_cell_length_b                   19.843(5)
_cell_length_c                   20.321(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6273(3)
_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    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (ALTOMARE et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ο scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47802
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.7244
_exptl_absorpt_correction_T_min  0.3394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.334
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         28489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+0.6387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                20399
_reflns_number_total             28489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25537e.txt
_cod_data_source_block           2a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208684
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 0.356587(12) 0.535274(11) 0.671554(10) 0.03275(5) Uani 1 1 d .
W2 W 0.486449(13) 0.733343(12) 0.390718(11) 0.03622(6) Uani 1 1 d .
W3 W 0.193102(12) 0.297440(12) 0.287873(10) 0.03818(6) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 0.5000 0.02766(16) Uani 1 2 d S
Ni2 Ni 0.59245(4) 0.81420(4) 0.68086(4) 0.04327(15) Uani 1 1 d .
Ni3 Ni 0.36842(4) 0.49258(4) 0.16744(3) 0.04214(15) Uani 1 1 d .
Ni4 Ni 0.20214(4) 0.23495(4) 0.53953(4) 0.04041(15) Uani 1 1 d .
Ni5 Ni 0.18986(4) 0.54861(4) 0.40148(4) 0.04214(15) Uani 1 1 d .
C11 C 0.4099(3) 0.5161(3) 0.5997(2) 0.0339(10) Uani 1 1 d .
N11 N 0.4384(3) 0.5073(2) 0.5619(2) 0.0357(9) Uani 1 1 d .
C12 C 0.4552(3) 0.6467(3) 0.6760(3) 0.0421(11) Uani 1 1 d .
N12 N 0.5049(3) 0.7055(3) 0.6773(3) 0.0477(11) Uani 1 1 d .
C13 C 0.4707(3) 0.5313(3) 0.7419(3) 0.0405(11) Uani 1 1 d .
N13 N 0.5278(3) 0.5243(3) 0.7750(2) 0.0497(11) Uani 1 1 d .
C14 C 0.2910(3) 0.4126(3) 0.6212(3) 0.0413(11) Uani 1 1 d .
N14 N 0.2547(3) 0.3477(3) 0.5943(3) 0.0467(10) Uani 1 1 d .
C15 C 0.2914(3) 0.5534(3) 0.5681(3) 0.0389(11) Uani 1 1 d .
N15 N 0.2571(3) 0.5576(3) 0.5114(3) 0.0459(10) Uani 1 1 d .
C16 C 0.2244(4) 0.4966(4) 0.6517(3) 0.0493(13) Uani 1 1 d .
N16 N 0.1537(3) 0.4732(4) 0.6399(3) 0.0692(16) Uani 1 1 d .
C17 C 0.3347(4) 0.4847(4) 0.7592(3) 0.0536(14) Uani 1 1 d .
N17 N 0.3243(4) 0.4575(4) 0.8044(3) 0.0737(17) Uani 1 1 d .
C18 C 0.3661(4) 0.6272(4) 0.7436(4) 0.0602(16) Uani 1 1 d .
N18 N 0.3705(5) 0.6756(4) 0.7817(4) 0.087(2) Uani 1 1 d .
C21 C 0.4894(3) 0.6380(3) 0.4356(2) 0.0341(10) Uani 1 1 d .
N21 N 0.4897(3) 0.5881(2) 0.4584(2) 0.0365(9) Uani 1 1 d .
C22 C 0.5218(3) 0.7696(3) 0.5068(3) 0.0429(11) Uani 1 1 d .
N22 N 0.5428(3) 0.7864(3) 0.5682(3) 0.0528(12) Uani 1 1 d .
C23 C 0.4330(3) 0.6368(3) 0.2975(3) 0.0408(11) Uani 1 1 d .
N23 N 0.4115(3) 0.5877(3) 0.2499(2) 0.0516(11) Uani 1 1 d .
C24 C 0.6120(3) 0.7453(3) 0.4198(3) 0.0437(12) Uani 1 1 d .
N24 N 0.6780(3) 0.7519(3) 0.4353(3) 0.0512(11) Uani 1 1 d .
C25 C 0.3637(3) 0.6620(3) 0.3931(3) 0.0418(11) Uani 1 1 d .
N25 N 0.3006(3) 0.6247(3) 0.3947(3) 0.0537(12) Uani 1 1 d .
C26 C 0.4035(6) 0.7782(5) 0.3414(6) 0.086(3) Uani 1 1 d .
N26 N 0.3578(6) 0.8017(6) 0.3134(7) 0.138(4) Uani 1 1 d .
C27 C 0.5201(5) 0.7776(4) 0.3059(4) 0.0603(16) Uani 1 1 d .
N27 N 0.5384(5) 0.7989(4) 0.2609(4) 0.092(2) Uani 1 1 d .
C28 C 0.5729(5) 0.8579(4) 0.4330(4) 0.071(2) Uani 1 1 d .
N28 N 0.6210(6) 0.9222(4) 0.4539(5) 0.111(3) Uani 1 1 d .
C31 C 0.3195(3) 0.3773(3) 0.3715(3) 0.0348(10) Uani 1 1 d .
N31 N 0.3857(3) 0.4203(2) 0.4162(2) 0.0363(9) Uani 1 1 d .
C32 C 0.2734(4) 0.2446(3) 0.3022(3) 0.0492(13) Uani 1 1 d .
N32 N 0.3186(3) 0.2200(3) 0.3095(3) 0.0609(13) Uani 1 1 d .
C33 C 0.2582(3) 0.3788(3) 0.2371(3) 0.0448(12) Uani 1 1 d .
N33 N 0.2956(3) 0.4207(3) 0.2122(2) 0.0507(11) Uani 1 1 d .
C34 C 0.1915(3) 0.2773(3) 0.3888(3) 0.0440(12) Uani 1 1 d .
N34 N 0.1940(3) 0.2656(3) 0.4451(3) 0.0522(12) Uani 1 1 d .
C35 C 0.1937(3) 0.3977(3) 0.3367(3) 0.0430(12) Uani 1 1 d .
N35 N 0.1971(3) 0.4525(3) 0.3649(3) 0.0531(12) Uani 1 1 d .
C36 C 0.0784(5) 0.2961(5) 0.2202(5) 0.089(3) Uani 1 1 d .
N36 N 0.0162(6) 0.2957(7) 0.1795(6) 0.160(5) Uani 1 1 d .
C37 C 0.1538(5) 0.2341(4) 0.1763(3) 0.071(2) Uani 1 1 d .
N37 N 0.1345(5) 0.2006(5) 0.1204(3) 0.108(3) Uani 1 1 d .
C38 C 0.0999(5) 0.1782(4) 0.2698(4) 0.074(2) Uani 1 1 d .
N38 N 0.0530(6) 0.1159(5) 0.2612(5) 0.127(4) Uani 1 1 d .
N201 N 0.5200(3) 0.8665(3) 0.6828(3) 0.0539(12) Uani 1 1 d .
C202 C 0.5621(5) 0.9448(4) 0.6938(4) 0.0634(16) Uani 1 1 d .
C203 C 0.5233(5) 0.9891(4) 0.7000(5) 0.076(2) Uani 1 1 d .
H203 H 0.5519 1.0422 0.7057 0.091 Uiso 1 1 calc R
C204 C 0.4429(5) 0.9540(5) 0.6979(5) 0.079(2) Uani 1 1 d .
C205 C 0.4028(5) 0.8749(5) 0.6872(5) 0.086(2) Uani 1 1 d .
H205 H 0.3481 0.8494 0.6851 0.104 Uiso 1 1 calc R
C206 C 0.4422(5) 0.8328(4) 0.6796(5) 0.075(2) Uani 1 1 d .
H206 H 0.4131 0.7793 0.6719 0.090 Uiso 1 1 calc R
C207 C 0.4031(6) 1.0013(6) 0.7097(7) 0.111(3) Uani 1 1 d .
H20A H 0.4408 1.0549 0.7159 0.166 Uiso 1 1 calc R
H20B H 0.3937 0.9956 0.7527 0.166 Uiso 1 1 calc R
H20C H 0.3493 0.9839 0.6680 0.166 Uiso 1 1 calc R
N208 N 0.6770(3) 0.9287(3) 0.6938(3) 0.0571(13) Uani 1 1 d .
C209 C 0.6489(5) 0.9779(4) 0.6981(4) 0.0645(17) Uani 1 1 d .
C210 C 0.7019(6) 1.0585(5) 0.7121(6) 0.101(3) Uani 1 1 d .
H210 H 0.6808 1.0924 0.7149 0.121 Uiso 1 1 calc R
C211 C 0.7852(6) 1.0864(5) 0.7215(7) 0.107(3) Uani 1 1 d .
C212 C 0.8155(6) 1.0355(6) 0.7181(6) 0.100(3) Uani 1 1 d .
H212 H 0.8723 1.0536 0.7266 0.120 Uiso 1 1 calc R
C213 C 0.7588(5) 0.9550(5) 0.7014(5) 0.083(2) Uani 1 1 d .
H213 H 0.7774 0.9199 0.6957 0.099 Uiso 1 1 calc R
C214 C 0.8455(9) 1.1737(6) 0.7383(11) 0.197(8) Uani 1 1 d .
H21A H 0.9010 1.1825 0.7445 0.296 Uiso 1 1 calc R
H21B H 0.8506 1.2004 0.7825 0.296 Uiso 1 1 calc R
H21C H 0.8226 1.1929 0.6985 0.296 Uiso 1 1 calc R
O215 O 0.6423(4) 0.8455(3) 0.7980(3) 0.0815(15) Uani 1 1 d .
N301 N 0.3236(3) 0.4039(3) 0.0770(2) 0.0570(13) Uani 1 1 d .
C302 C 0.3423(4) 0.4294(4) 0.0220(3) 0.0596(16) Uani 1 1 d .
C303 C 0.3067(6) 0.3763(5) -0.0457(4) 0.097(3) Uani 1 1 d .
H303 H 0.3220 0.3928 -0.0825 0.116 Uiso 1 1 calc R
C304 C 0.2500(8) 0.3012(6) -0.0571(5) 0.126(4) Uani 1 1 d .
C305 C 0.2356(7) 0.2762(6) 0.0008(5) 0.120(4) Uani 1 1 d .
H305 H 0.2026 0.2238 -0.0038 0.145 Uiso 1 1 calc R
C306 C 0.2715(5) 0.3307(4) 0.0651(4) 0.076(2) Uani 1 1 d .
H306 H 0.2578 0.3145 0.1028 0.091 Uiso 1 1 calc R
C307 C 0.2088(13) 0.2439(8) -0.1319(6) 0.247(12) Uani 1 1 d .
H30A H 0.1697 0.1935 -0.1313 0.371 Uiso 1 1 calc R
H30B H 0.2527 0.2410 -0.1421 0.371 Uiso 1 1 calc R
H30C H 0.1783 0.2611 -0.1691 0.371 Uiso 1 1 calc R
N308 N 0.4244(3) 0.5543(3) 0.1055(2) 0.0498(11) Uani 1 1 d .
C309 C 0.4023(4) 0.5120(4) 0.0393(3) 0.0539(14) Uani 1 1 d .
C310 C 0.4337(5) 0.5450(5) -0.0089(4) 0.078(2) Uani 1 1 d .
H310 H 0.4193 0.5139 -0.0531 0.093 Uiso 1 1 calc R
C311 C 0.4859(5) 0.6239(5) 0.0088(4) 0.074(2) Uani 1 1 d .
C312 C 0.5054(5) 0.6676(5) 0.0760(4) 0.083(2) Uani 1 1 d .
H312 H 0.5395 0.7212 0.0893 0.099 Uiso 1 1 calc R
C313 C 0.4743(4) 0.6317(4) 0.1233(4) 0.0684(19) Uani 1 1 d .
H313 H 0.4883 0.6616 0.1681 0.082 Uiso 1 1 calc R
C314 C 0.5157(7) 0.6638(7) -0.0447(5) 0.118(4) Uani 1 1 d .
H31A H 0.4963 0.6255 -0.0881 0.176 Uiso 1 1 calc R
H31B H 0.5772 0.6934 -0.0224 0.176 Uiso 1 1 calc R
H31C H 0.4923 0.6978 -0.0574 0.176 Uiso 1 1 calc R
O315 O 0.2606(3) 0.5067(3) 0.1072(3) 0.0717(13) Uani 1 1 d .
N401 N 0.1384(3) 0.1199(3) 0.4813(3) 0.0469(11) Uani 1 1 d .
C402 C 0.0528(3) 0.0845(3) 0.4537(3) 0.0485(13) Uani 1 1 d .
C403 C 0.0013(4) 0.0097(4) 0.4075(4) 0.0599(16) Uani 1 1 d .
H403 H -0.0581 -0.0134 0.3881 0.072 Uiso 1 1 calc R
C404 C 0.0397(5) -0.0299(4) 0.3906(4) 0.0663(18) Uani 1 1 d .
C405 C 0.1291(5) 0.0077(4) 0.4223(4) 0.074(2) Uani 1 1 d .
H405 H 0.1573 -0.0174 0.4136 0.089 Uiso 1 1 calc R
C406 C 0.1744(4) 0.0809(4) 0.4657(4) 0.0638(17) Uani 1 1 d .
H406 H 0.2339 0.1054 0.4856 0.077 Uiso 1 1 calc R
C407 C -0.0133(6) -0.1103(5) 0.3399(5) 0.098(3) Uani 1 1 d .
H40A H 0.0240 -0.1285 0.3348 0.147 Uiso 1 1 calc R
H40B H -0.0487 -0.1094 0.2928 0.147 Uiso 1 1 calc R
H40C H -0.0488 -0.1444 0.3597 0.147 Uiso 1 1 calc R
N408 N 0.0757(3) 0.2061(3) 0.5132(3) 0.0472(11) Uani 1 1 d .
C409 C 0.0170(4) 0.1314(3) 0.4742(3) 0.0507(13) Uani 1 1 d .
C410 C -0.0687(4) 0.1026(4) 0.4581(4) 0.0646(17) Uani 1 1 d .
H410 H -0.1081 0.0509 0.4327 0.078 Uiso 1 1 calc R
C411 C -0.0957(4) 0.1507(5) 0.4798(5) 0.076(2) Uani 1 1 d .
C412 C -0.0359(5) 0.2264(5) 0.5177(5) 0.081(2) Uani 1 1 d .
H412 H -0.0524 0.2600 0.5329 0.097 Uiso 1 1 calc R
C413 C 0.0482(4) 0.2524(4) 0.5328(4) 0.0654(17) Uani 1 1 d .
H413 H 0.0880 0.3041 0.5576 0.079 Uiso 1 1 calc R
C414 C -0.1904(5) 0.1194(6) 0.4612(7) 0.124(4) Uani 1 1 d .
H41A H -0.2223 0.0656 0.4349 0.186 Uiso 1 1 calc R
H41B H -0.2117 0.1479 0.4315 0.186 Uiso 1 1 calc R
H41C H -0.1970 0.1249 0.5056 0.186 Uiso 1 1 calc R
O415 O 0.2050(3) 0.1957(3) 0.6340(2) 0.0600(11) Uani 1 1 d .
C416 C 0.2337(6) 0.2439(6) 0.7024(4) 0.090(3) Uani 1 1 d .
H41D H 0.2102 0.2122 0.7314 0.108 Uiso 1 1 calc R
H41E H 0.2116 0.2798 0.6954 0.108 Uiso 1 1 calc R
C417 C 0.3283(6) 0.2888(7) 0.7443(6) 0.113(3) Uani 1 1 d .
H41F H 0.3432 0.3204 0.7903 0.169 Uiso 1 1 calc R
H41G H 0.3523 0.3213 0.7167 0.169 Uiso 1 1 calc R
H41H H 0.3508 0.2537 0.7529 0.169 Uiso 1 1 calc R
N501 N 0.0711(3) 0.4750(3) 0.3963(2) 0.0463(10) Uani 1 1 d .
C502 C 0.0058(4) 0.4483(4) 0.3307(3) 0.0529(14) Uani 1 1 d .
C503 C -0.0792(4) 0.3987(4) 0.3186(4) 0.0660(17) Uani 1 1 d .
H503 H -0.1238 0.3789 0.2717 0.079 Uiso 1 1 calc R
C504 C -0.0950(4) 0.3799(4) 0.3787(5) 0.074(2) Uani 1 1 d .
C505 C -0.0265(4) 0.4072(4) 0.4454(4) 0.0646(17) Uani 1 1 d .
H505 H -0.0350 0.3932 0.4858 0.078 Uiso 1 1 calc R
C506 C 0.0543(4) 0.4550(4) 0.4535(4) 0.0572(15) Uani 1 1 d .
H506 H 0.0996 0.4746 0.5000 0.069 Uiso 1 1 calc R
C507 C -0.1851(5) 0.3274(6) 0.3701(6) 0.103(3) Uani 1 1 d .
H50A H -0.2254 0.3137 0.3200 0.154 Uiso 1 1 calc R
H50B H -0.1984 0.3541 0.4009 0.154 Uiso 1 1 calc R
H50C H -0.1885 0.2812 0.3841 0.154 Uiso 1 1 calc R
N508 N 0.1092(3) 0.5293(4) 0.2925(3) 0.0595(13) Uani 1 1 d .
C509 C 0.0282(4) 0.4741(4) 0.2715(3) 0.0584(15) Uani 1 1 d .
C510 C -0.0283(5) 0.4442(6) 0.1972(4) 0.084(2) Uani 1 1 d .
H510 H -0.0844 0.4052 0.1828 0.101 Uiso 1 1 calc R
C511 C -0.0028(6) 0.4714(7) 0.1447(5) 0.107(4) Uani 1 1 d .
C512 C 0.0795(6) 0.5306(8) 0.1696(5) 0.120(4) Uani 1 1 d .
H512 H 0.0991 0.5522 0.1363 0.144 Uiso 1 1 calc R
C513 C 0.1333(5) 0.5584(6) 0.2426(4) 0.094(3) Uani 1 1 d .
H513 H 0.1888 0.5991 0.2580 0.113 Uiso 1 1 calc R
C514 C -0.0647(8) 0.4394(10) 0.0622(5) 0.166(7) Uani 1 1 d .
H51A H -0.0352 0.4659 0.0347 0.248 Uiso 1 1 calc R
H51B H -0.1127 0.4476 0.0535 0.248 Uiso 1 1 calc R
H51C H -0.0847 0.3849 0.0471 0.248 Uiso 1 1 calc R
O515 O 0.1711(3) 0.6410(3) 0.4331(3) 0.0608(11) Uani 1 1 d .
O1 O 0.2509(5) 0.0833(4) 0.6500(5) 0.124(2) Uani 1 1 d .
O2 O 0.0069(3) 0.6184(3) 0.3595(3) 0.0752(14) Uani 1 1 d .
C3 C -0.0159(8) 0.6341(9) 0.2866(10) 0.159(6) Uani 1 1 d .
H3A H 0.0371 0.6677 0.2840 0.190 Uiso 1 1 calc R
H3B H -0.0437 0.5854 0.2500 0.190 Uiso 1 1 calc R
C4 C -0.0672(10) 0.6669(10) 0.2669(9) 0.167(6) Uani 1 1 d .
H4A H -0.0770 0.6732 0.2185 0.250 Uiso 1 1 calc R
H4B H -0.0398 0.7166 0.3009 0.250 Uiso 1 1 calc R
H4C H -0.1211 0.6339 0.2675 0.250 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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
C14 W1 C18 146.6(2) . .
C14 W1 C11 71.88(17) . .
C18 W1 C11 141.5(2) . .
C14 W1 C15 90.2(2) . .
C18 W1 C15 98.2(2) . .
C11 W1 C15 72.76(18) . .
C14 W1 C12 143.41(18) . .
C18 W1 C12 70.0(2) . .
C11 W1 C12 71.54(18) . .
C15 W1 C12 78.6(2) . .
C14 W1 C16 75.9(2) . .
C18 W1 C16 76.4(2) . .
C11 W1 C16 130.85(19) . .
C15 W1 C16 71.28(19) . .
C12 W1 C16 130.4(2) . .
C14 W1 C13 90.9(2) . .
C18 W1 C13 99.7(2) . .
C11 W1 C13 74.79(18) . .
C15 W1 C13 145.42(17) . .
C12 W1 C13 80.1(2) . .
C16 W1 C13 142.0(2) . .
C14 W1 C17 77.2(2) . .
C18 W1 C17 76.6(3) . .
C11 W1 C17 132.8(2) . .
C15 W1 C17 142.5(2) . .
C12 W1 C17 130.8(2) . .
C16 W1 C17 71.4(2) . .
C13 W1 C17 71.0(2) . .
C26 W2 C24 145.5(3) . .
C26 W2 C27 74.3(3) . .
C24 W2 C27 76.1(2) . .
C26 W2 C21 142.3(2) . .
C24 W2 C21 72.07(18) . .
C27 W2 C21 132.1(2) . .
C26 W2 C23 97.2(3) . .
C24 W2 C23 89.7(2) . .
C27 W2 C23 70.9(2) . .
C21 W2 C23 73.97(18) . .
C26 W2 C22 103.2(3) . .
C24 W2 C22 88.6(2) . .
C27 W2 C22 140.7(2) . .
C21 W2 C22 73.32(19) . .
C23 W2 C22 146.11(19) . .
C26 W2 C28 77.9(4) . .
C24 W2 C28 76.1(3) . .
C27 W2 C28 71.3(3) . .
C21 W2 C28 131.2(2) . .
C23 W2 C28 141.8(2) . .
C22 W2 C28 69.9(2) . .
C26 W2 C25 71.8(3) . .
C24 W2 C25 142.65(19) . .
C27 W2 C25 132.8(2) . .
C21 W2 C25 70.61(18) . .
C23 W2 C25 81.6(2) . .
C22 W2 C25 79.46(19) . .
C28 W2 C25 130.1(3) . .
C36 W3 C34 110.0(3) . .
C36 W3 C31 139.7(3) . .
C34 W3 C31 73.94(18) . .
C36 W3 C35 71.7(3) . .
C34 W3 C35 77.2(2) . .
C31 W3 C35 70.32(18) . .
C36 W3 C33 88.5(3) . .
C34 W3 C33 145.06(19) . .
C31 W3 C33 73.04(18) . .
C35 W3 C33 81.2(2) . .
C36 W3 C32 147.0(3) . .
C34 W3 C32 87.0(2) . .
C31 W3 C32 71.10(19) . .
C35 W3 C32 140.99(19) . .
C33 W3 C32 92.9(2) . .
C36 W3 C38 79.5(3) . .
C34 W3 C38 70.3(2) . .
C31 W3 C38 134.8(2) . .
C35 W3 C38 125.2(3) . .
C33 W3 C38 144.1(2) . .
C32 W3 C38 80.2(3) . .
C36 W3 C37 73.7(3) . .
C34 W3 C37 140.8(2) . .
C31 W3 C37 129.3(2) . .
C35 W3 C37 136.3(3) . .
C33 W3 C37 71.9(2) . .
C32 W3 C37 75.5(3) . .
C38 W3 C37 72.3(3) . .
N31 Ni1 N31 180.000(1) . 2_666
N31 Ni1 N21 90.68(17) . .
N31 Ni1 N21 89.32(17) 2_666 .
N31 Ni1 N21 89.32(17) . 2_666
N31 Ni1 N21 90.68(17) 2_666 2_666
N21 Ni1 N21 180.0(2) . 2_666
N31 Ni1 N11 89.68(16) . 2_666
N31 Ni1 N11 90.32(16) 2_666 2_666
N21 Ni1 N11 88.85(16) . 2_666
N21 Ni1 N11 91.15(15) 2_666 2_666
N31 Ni1 N11 90.32(16) . .
N31 Ni1 N11 89.68(16) 2_666 .
N21 Ni1 N11 91.15(15) . .
N21 Ni1 N11 88.85(16) 2_666 .
N11 Ni1 N11 180.000(1) 2_666 .
N32 Ni2 N12 91.8(2) 2_666 .
N32 Ni2 N22 92.6(2) 2_666 .
N12 Ni2 N22 91.16(19) . .
N32 Ni2 N208 92.9(2) 2_666 .
N12 Ni2 N208 173.04(19) . .
N22 Ni2 N208 93.8(2) . .
N32 Ni2 N201 170.3(2) 2_666 .
N12 Ni2 N201 96.0(2) . .
N22 Ni2 N201 92.9(2) . .
N208 Ni2 N201 78.8(2) . .
N32 Ni2 O215 89.1(2) 2_666 .
N12 Ni2 O215 89.4(2) . .
N22 Ni2 O215 178.2(2) . .
N208 Ni2 O215 85.5(2) . .
N201 Ni2 O215 85.3(2) . .
N33 Ni3 N23 90.73(19) . .
N33 Ni3 N308 170.38(18) . .
N23 Ni3 N308 96.4(2) . .
N33 Ni3 N301 93.6(2) . .
N23 Ni3 N301 174.1(2) . .
N308 Ni3 N301 78.9(2) . .
N33 Ni3 N13 91.98(19) . 2_666
N23 Ni3 N13 92.6(2) . 2_666
N308 Ni3 N13 94.16(19) . 2_666
N301 Ni3 N13 91.3(2) . 2_666
N33 Ni3 O315 87.4(2) . .
N23 Ni3 O315 88.7(2) . .
N308 Ni3 O315 86.33(19) . .
N301 Ni3 O315 87.4(2) . .
N13 Ni3 O315 178.5(2) 2_666 .
N34 Ni4 N14 90.5(2) . .
N34 Ni4 N24 91.83(19) . 2_666
N14 Ni4 N24 91.04(19) . 2_666
N34 Ni4 N401 89.0(2) . .
N14 Ni4 N401 174.97(19) . .
N24 Ni4 N401 93.98(19) 2_666 .
N34 Ni4 N408 91.51(19) . .
N14 Ni4 N408 95.84(19) . .
N24 Ni4 N408 172.3(2) 2_666 .
N401 Ni4 N408 79.16(18) . .
N34 Ni4 O415 176.40(19) . .
N14 Ni4 O415 92.89(18) . .
N24 Ni4 O415 89.24(18) 2_666 .
N401 Ni4 O415 87.50(18) . .
N408 Ni4 O415 87.03(18) . .
N501 Ni5 N25 172.83(19) . .
N501 Ni5 N35 89.2(2) . .
N25 Ni5 N35 92.5(2) . .
N501 Ni5 N508 78.44(19) . .
N25 Ni5 N508 94.7(2) . .
N35 Ni5 N508 86.1(2) . .
N501 Ni5 N15 94.47(17) . .
N25 Ni5 N15 92.39(18) . .
N35 Ni5 N15 93.07(19) . .
N508 Ni5 N15 172.87(19) . .
N501 Ni5 O515 86.76(18) . .
N25 Ni5 O515 91.2(2) . .
N35 Ni5 O515 175.14(18) . .
N508 Ni5 O515 90.5(2) . .
N15 Ni5 O515 89.93(18) . .
N11 C11 W1 178.8(4) . .
C11 N11 Ni1 174.9(4) . .
N12 C12 W1 177.9(5) . .
C12 N12 Ni2 177.7(5) . .
N13 C13 W1 175.0(5) . .
C13 N13 Ni3 177.6(5) . 2_666
N14 C14 W1 178.4(5) . .
C14 N14 Ni4 171.4(4) . .
N15 C15 W1 174.4(5) . .
C15 N15 Ni5 171.5(5) . .
N16 C16 W1 177.1(6) . .
N17 C17 W1 178.3(6) . .
N18 C18 W1 179.4(7) . .
N21 C21 W2 179.1(4) . .
C21 N21 Ni1 175.2(4) . .
N22 C22 W2 176.2(5) . .
C22 N22 Ni2 173.3(5) . .
N23 C23 W2 174.5(5) . .
C23 N23 Ni3 175.6(5) . .
N24 C24 W2 179.6(6) . .
C24 N24 Ni4 178.2(5) . 2_666
N25 C25 W2 179.4(5) . .
C25 N25 Ni5 173.8(5) . .
N26 C26 W2 178.7(11) . .
N27 C27 W2 177.6(6) . .
N28 C28 W2 176.2(8) . .
N31 C31 W3 178.6(5) . .
C31 N31 Ni1 175.8(4) . .
N32 C32 W3 176.6(5) . .
C32 N32 Ni2 173.8(5) . 2_666
N33 C33 W3 176.6(5) . .
C33 N33 Ni3 175.7(5) . .
N34 C34 W3 176.8(5) . .
C34 N34 Ni4 172.6(5) . .
N35 C35 W3 177.4(5) . .
C35 N35 Ni5 171.9(5) . .
N36 C36 W3 176.3(10) . .
N37 C37 W3 178.2(9) . .
N38 C38 W3 178.4(9) . .
C206 N201 C202 118.9(6) . .
C206 N201 Ni2 126.9(5) . .
C202 N201 Ni2 114.0(4) . .
N201 C202 C203 120.9(6) . .
N201 C202 C209 115.5(6) . .
C203 C202 C209 123.6(6) . .
C204 C203 C202 120.0(7) . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 C205 117.2(7) . .
C203 C204 C207 120.6(8) . .
C205 C204 C207 122.1(8) . .
C204 C205 C206 121.2(8) . .
C204 C205 H205 119.4 . .
C206 C205 H205 119.4 . .
N201 C206 C205 121.7(7) . .
N201 C206 H206 119.2 . .
C205 C206 H206 119.2 . .
C204 C207 H20A 109.5 . .
C204 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
C204 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
C209 N208 C213 119.9(6) . .
C209 N208 Ni2 115.6(4) . .
C213 N208 Ni2 124.4(5) . .
N208 C209 C210 121.7(7) . .
N208 C209 C202 115.9(6) . .
C210 C209 C202 122.1(7) . .
C211 C210 C209 119.2(9) . .
C211 C210 H210 120.4 . .
C209 C210 H210 120.4 . .
C212 C211 C210 119.4(8) . .
C212 C211 C214 119.5(10) . .
C210 C211 C214 121.0(10) . .
C211 C212 C213 118.9(8) . .
C211 C212 H212 120.5 . .
C213 C212 H212 120.5 . .
N208 C213 C212 120.6(8) . .
N208 C213 H213 119.7 . .
C212 C213 H213 119.7 . .
C211 C214 H21A 109.5 . .
C211 C214 H21B 109.5 . .
H21A C214 H21B 109.5 . .
C211 C214 H21C 109.5 . .
H21A C214 H21C 109.5 . .
H21B C214 H21C 109.5 . .
C306 N301 C302 119.0(5) . .
C306 N301 Ni3 126.4(4) . .
C302 N301 Ni3 113.7(4) . .
N301 C302 C303 119.6(6) . .
N301 C302 C309 116.2(5) . .
C303 C302 C309 124.2(6) . .
C304 C303 C302 119.9(7) . .
C304 C303 H303 120.1 . .
C302 C303 H303 120.1 . .
C303 C304 C305 119.0(8) . .
C303 C304 C307 119.8(9) . .
C305 C304 C307 120.9(9) . .
C306 C305 C304 118.0(8) . .
C306 C305 H305 121.0 . .
C304 C305 H305 121.0 . .
N301 C306 C305 124.0(6) . .
N301 C306 H306 118.0 . .
C305 C306 H306 118.0 . .
C304 C307 H30A 109.5 . .
C304 C307 H30B 109.5 . .
H30A C307 H30B 109.5 . .
C304 C307 H30C 109.5 . .
H30A C307 H30C 109.5 . .
H30B C307 H30C 109.5 . .
C313 N308 C309 118.7(5) . .
C313 N308 Ni3 125.9(4) . .
C309 N308 Ni3 115.3(4) . .
N308 C309 C310 122.1(6) . .
N308 C309 C302 115.1(5) . .
C310 C309 C302 122.7(6) . .
C311 C310 C309 120.0(7) . .
C311 C310 H310 120.0 . .
C309 C310 H310 120.0 . .
C310 C311 C312 117.4(6) . .
C310 C311 C314 122.0(8) . .
C312 C311 C314 120.3(8) . .
C313 C312 C311 120.5(7) . .
C313 C312 H312 119.7 . .
C311 C312 H312 119.7 . .
N308 C313 C312 121.1(7) . .
N308 C313 H313 119.4 . .
C312 C313 H313 119.4 . .
C311 C314 H31A 109.5 . .
C311 C314 H31B 109.5 . .
H31A C314 H31B 109.5 . .
C311 C314 H31C 109.5 . .
H31A C314 H31C 109.5 . .
H31B C314 H31C 109.5 . .
C406 N401 C402 118.4(5) . .
C406 N401 Ni4 125.9(4) . .
C402 N401 Ni4 115.5(4) . .
N401 C402 C403 121.8(6) . .
N401 C402 C409 115.5(5) . .
C403 C402 C409 122.6(5) . .
C404 C403 C402 119.1(6) . .
C404 C403 H403 120.4 . .
C402 C403 H403 120.4 . .
C403 C404 C405 117.5(6) . .
C403 C404 C407 121.1(7) . .
C405 C404 C407 121.3(7) . .
C406 C405 C404 119.6(7) . .
C406 C405 H405 120.2 . .
C404 C405 H405 120.2 . .
N401 C406 C405 123.4(6) . .
N401 C406 H406 118.3 . .
C405 C406 H406 118.3 . .
C404 C407 H40A 109.5 . .
C404 C407 H40B 109.5 . .
H40A C407 H40B 109.5 . .
C404 C407 H40C 109.5 . .
H40A C407 H40C 109.5 . .
H40B C407 H40C 109.5 . .
C413 N408 C409 118.5(5) . .
C413 N408 Ni4 126.8(4) . .
C409 N408 Ni4 114.7(4) . .
N408 C409 C410 120.8(6) . .
N408 C409 C402 115.0(5) . .
C410 C409 C402 124.2(5) . .
C411 C410 C409 119.9(6) . .
C411 C410 H410 120.1 . .
C409 C410 H410 120.1 . .
C412 C411 C410 118.6(6) . .
C412 C411 C414 121.4(8) . .
C410 C411 C414 120.0(7) . .
C413 C412 C411 119.6(7) . .
C413 C412 H412 120.2 . .
C411 C412 H412 120.2 . .
N408 C413 C412 122.6(7) . .
N408 C413 H413 118.7 . .
C412 C413 H413 118.7 . .
C411 C414 H41A 109.5 . .
C411 C414 H41B 109.5 . .
H41A C414 H41B 109.5 . .
C411 C414 H41C 109.5 . .
H41A C414 H41C 109.5 . .
H41B C414 H41C 109.5 . .
C416 O415 Ni4 124.1(5) . .
O415 C416 C417 114.2(8) . .
O415 C416 H41D 108.7 . .
C417 C416 H41D 108.7 . .
O415 C416 H41E 108.7 . .
C417 C416 H41E 108.7 . .
H41D C416 H41E 107.6 . .
C416 C417 H41F 109.5 . .
C416 C417 H41G 109.5 . .
H41F C417 H41G 109.5 . .
C416 C417 H41H 109.5 . .
H41F C417 H41H 109.5 . .
H41G C417 H41H 109.5 . .
C502 N501 C506 118.1(5) . .
C502 N501 Ni5 115.5(4) . .
C506 N501 Ni5 126.3(4) . .
N501 C502 C503 122.2(6) . .
N501 C502 C509 115.3(5) . .
C503 C502 C509 122.4(6) . .
C504 C503 C502 118.5(6) . .
C504 C503 H503 120.7 . .
C502 C503 H503 120.7 . .
C505 C504 C503 118.1(6) . .
C505 C504 C507 120.3(8) . .
C503 C504 C507 121.6(8) . .
C504 C505 C506 120.5(7) . .
C504 C505 H505 119.8 . .
C506 C505 H505 119.8 . .
N501 C506 C505 122.5(6) . .
N501 C506 H506 118.7 . .
C505 C506 H506 118.7 . .
C504 C507 H50A 109.5 . .
C504 C507 H50B 109.5 . .
H50A C507 H50B 109.5 . .
C504 C507 H50C 109.5 . .
H50A C507 H50C 109.5 . .
H50B C507 H50C 109.5 . .
C513 N508 C509 119.3(6) . .
C513 N508 Ni5 126.2(5) . .
C509 N508 Ni5 113.8(4) . .
N508 C509 C510 119.7(6) . .
N508 C509 C502 115.7(5) . .
C510 C509 C502 124.5(6) . .
C511 C510 C509 121.3(8) . .
C511 C510 H510 119.3 . .
C509 C510 H510 119.3 . .
C512 C511 C510 116.4(8) . .
C512 C511 C514 121.5(10) . .
C510 C511 C514 122.1(9) . .
C513 C512 C511 120.8(8) . .
C513 C512 H512 119.6 . .
C511 C512 H512 119.6 . .
N508 C513 C512 122.2(8) . .
N508 C513 H513 118.9 . .
C512 C513 H513 118.9 . .
C511 C514 H51A 109.5 . .
C511 C514 H51B 109.5 . .
H51A C514 H51B 109.5 . .
C511 C514 H51C 109.5 . .
H51A C514 H51C 109.5 . .
H51B C514 H51C 109.5 . .
C4 C3 O2 118.6(13) . .
C4 C3 H3A 107.7 . .
O2 C3 H3A 107.7 . .
C4 C3 H3B 107.7 . .
O2 C3 H3B 107.7 . .
H3A C3 H3B 107.1 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C14 2.154(6) .
W1 C18 2.158(6) .
W1 C11 2.160(5) .
W1 C15 2.169(5) .
W1 C12 2.171(6) .
W1 C16 2.175(6) .
W1 C13 2.178(6) .
W1 C17 2.186(5) .
W2 C26 2.128(8) .
W2 C24 2.162(6) .
W2 C27 2.164(6) .
W2 C21 2.168(5) .
W2 C23 2.170(6) .
W2 C22 2.175(6) .
W2 C28 2.176(7) .
W2 C25 2.184(5) .
W3 C36 2.119(8) .
W3 C34 2.124(5) .
W3 C31 2.149(5) .
W3 C35 2.154(6) .
W3 C33 2.156(5) .
W3 C32 2.160(7) .
W3 C38 2.164(7) .
W3 C37 2.201(7) .
Ni1 N31 2.037(4) .
Ni1 N31 2.037(4) 2_666
Ni1 N21 2.046(4) .
Ni1 N21 2.046(4) 2_666
Ni1 N11 2.048(4) 2_666
Ni1 N11 2.048(4) .
Ni2 N32 2.049(6) 2_666
Ni2 N12 2.060(5) .
Ni2 N22 2.061(5) .
Ni2 N208 2.071(5) .
Ni2 N201 2.072(5) .
Ni2 O215 2.145(5) .
Ni3 N33 2.047(5) .
Ni3 N23 2.067(5) .
Ni3 N308 2.071(4) .
Ni3 N301 2.080(5) .
Ni3 N13 2.097(5) 2_666
Ni3 O315 2.140(5) .
Ni4 N34 2.026(5) .
Ni4 N14 2.040(5) .
Ni4 N24 2.059(5) 2_666
Ni4 N401 2.069(5) .
Ni4 N408 2.079(5) .
Ni4 O415 2.112(4) .
Ni5 N501 2.066(5) .
Ni5 N25 2.069(5) .
Ni5 N35 2.078(5) .
Ni5 N508 2.083(5) .
Ni5 N15 2.086(5) .
Ni5 O515 2.117(4) .
C11 N11 1.136(6) .
C12 N12 1.135(7) .
C13 N13 1.134(7) .
N13 Ni3 2.097(5) 2_666
C14 N14 1.138(7) .
C15 N15 1.131(6) .
C16 N16 1.147(7) .
C17 N17 1.131(7) .
C18 N18 1.145(8) .
C21 N21 1.124(6) .
C22 N22 1.139(7) .
C23 N23 1.136(7) .
C24 N24 1.131(7) .
N24 Ni4 2.059(5) 2_666
C25 N25 1.129(7) .
C26 N26 1.157(10) .
C27 N27 1.137(8) .
C28 N28 1.134(9) .
C31 N31 1.135(6) .
C32 N32 1.138(8) .
N32 Ni2 2.049(6) 2_666
C33 N33 1.126(7) .
C34 N34 1.171(7) .
C35 N35 1.160(7) .
C36 N36 1.179(10) .
C37 N37 1.117(9) .
C38 N38 1.124(9) .
N201 C206 1.321(9) .
N201 C202 1.361(8) .
C202 C203 1.402(10) .
C202 C209 1.469(10) .
C203 C204 1.373(11) .
C203 H203 0.9300 .
C204 C205 1.375(11) .
C204 C207 1.498(11) .
C205 C206 1.381(10) .
C205 H205 0.9300 .
C206 H206 0.9300 .
C207 H20A 0.9600 .
C207 H20B 0.9600 .
C207 H20C 0.9600 .
N208 C209 1.315(9) .
N208 C213 1.364(9) .
C209 C210 1.414(10) .
C210 C211 1.377(13) .
C210 H210 0.9300 .
C211 C212 1.375(14) .
C211 C214 1.536(12) .
C212 C213 1.417(11) .
C212 H212 0.9300 .
C213 H213 0.9300 .
C214 H21A 0.9600 .
C214 H21B 0.9600 .
C214 H21C 0.9600 .
N301 C306 1.300(8) .
N301 C302 1.357(7) .
C302 C303 1.402(9) .
C302 C309 1.461(9) .
C303 C304 1.352(12) .
C303 H303 0.9300 .
C304 C305 1.380(13) .
C304 C307 1.531(12) .
C305 C306 1.366(10) .
C305 H305 0.9300 .
C306 H306 0.9300 .
C307 H30A 0.9600 .
C307 H30B 0.9600 .
C307 H30C 0.9600 .
N308 C313 1.345(9) .
N308 C309 1.349(7) .
C309 C310 1.387(8) .
C310 C311 1.375(11) .
C310 H310 0.9300 .
C311 C312 1.395(11) .
C311 C314 1.520(10) .
C312 C313 1.388(9) .
C312 H312 0.9300 .
C313 H313 0.9300 .
C314 H31A 0.9600 .
C314 H31B 0.9600 .
C314 H31C 0.9600 .
N401 C406 1.327(8) .
N401 C402 1.338(7) .
C402 C403 1.390(8) .
C402 C409 1.491(9) .
C403 C404 1.387(10) .
C403 H403 0.9300 .
C404 C405 1.395(10) .
C404 C407 1.503(10) .
C405 C406 1.350(9) .
C405 H405 0.9300 .
C406 H406 0.9300 .
C407 H40A 0.9600 .
C407 H40B 0.9600 .
C407 H40C 0.9600 .
N408 C413 1.341(8) .
N408 C409 1.359(7) .
C409 C410 1.383(8) .
C410 C411 1.382(10) .
C410 H410 0.9300 .
C411 C412 1.372(11) .
C411 C414 1.527(10) .
C412 C413 1.367(10) .
C412 H412 0.9300 .
C413 H413 0.9300 .
C414 H41A 0.9600 .
C414 H41B 0.9600 .
C414 H41C 0.9600 .
O415 C416 1.399(9) .
C416 C417 1.482(12) .
C416 H41D 0.9700 .
C416 H41E 0.9700 .
C417 H41F 0.9600 .
C417 H41G 0.9600 .
C417 H41H 0.9600 .
N501 C502 1.323(7) .
N501 C506 1.356(7) .
C502 C503 1.407(9) .
C502 C509 1.471(9) .
C503 C504 1.398(10) .
C503 H503 0.9300 .
C504 C505 1.362(10) .
C504 C507 1.520(9) .
C505 C506 1.363(9) .
C505 H505 0.9300 .
C506 H506 0.9300 .
C507 H50A 0.9600 .
C507 H50B 0.9600 .
C507 H50C 0.9600 .
N508 C513 1.329(9) .
N508 C509 1.336(8) .
C509 C510 1.395(9) .
C510 C511 1.378(12) .
C510 H510 0.9300 .
C511 C512 1.368(13) .
C511 C514 1.546(12) .
C512 C513 1.364(11) .
C512 H512 0.9300 .
C513 H513 0.9300 .
C514 H51A 0.9600 .
C514 H51B 0.9600 .
C514 H51C 0.9600 .
O2 C3 1.481(16) .
C3 C4 1.363(16) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
