#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015616.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_7015616
loop_
_publ_author_name
'Yuan, Ai-Hua'
'Qian, Su-Yan'
'Liu, Wen-Yan'
'Zhou, Hu'
'Song, You'
_publ_section_title
;
 Two octacyanometallate-based Ni(ii)W(v) bimetallic assemblies with
 metamagnetism.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5302
_journal_page_last               5306
_journal_paper_doi               10.1039/c0dt01773f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C24 H36 N12 Ni W, C8 H19 N2, 2(C3 H7 N O), 0.5(H1.20 O0.60), 0.7(H2 O)'
_chemical_formula_sum            'C38 H71 N16 Ni O3 W'
_chemical_formula_weight         1042.67
_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                116.1960(10)
_cell_angle_beta                 91.363(2)
_cell_angle_gamma                104.822(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2611(12)
_cell_length_b                   17.378(2)
_cell_length_c                   18.191(3)
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.02
_cell_volume                     2507.8(6)
_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      291(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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19568
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0463
_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)+(0.05P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                8162
_reflns_number_total             9729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01773f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7015616
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 0.9189(6) 0.5881(4) 0.3875(3) 0.0317(11) Uani 1 1 d . . .
C2 C 0.6861(7) 0.6606(4) 0.4075(4) 0.0396(13) Uani 1 1 d . . .
C3 C 0.9474(6) 0.7409(3) 0.3810(4) 0.0395(13) Uani 1 1 d . . .
C4 C 0.6871(6) 0.6994(4) 0.2799(3) 0.0326(11) Uani 1 1 d . . .
C5 C 0.9414(6) 0.6491(4) 0.2234(4) 0.0384(13) Uani 1 1 d . . .
C6 C 0.6593(6) 0.5428(4) 0.1795(4) 0.0366(12) Uani 1 1 d . . .
C7 C 0.8841(7) 0.4971(4) 0.2286(4) 0.0390(13) Uani 1 1 d . . .
C8 C 0.6287(7) 0.4955(4) 0.2994(4) 0.0440(14) Uani 1 1 d . . .
C9 C 0.7651(7) 0.6513(4) -0.0103(4) 0.0493(15) Uani 1 1 d . . .
C10 C 0.6885(7) 0.7153(4) 0.0583(4) 0.0417(13) Uani 1 1 d . . .
H10A H 0.7206 0.7170 0.1103 0.050 Uiso 1 1 calc R . .
H10B H 0.7320 0.7752 0.0645 0.050 Uiso 1 1 calc R . .
C11 C 0.5180(8) 0.6971(4) 0.0491(4) 0.0510(15) Uani 1 1 d . . .
H11 H 0.4800 0.6785 -0.0088 0.061 Uiso 1 1 calc R . .
C12 C 0.2818(7) 0.5931(4) 0.0582(4) 0.0471(15) Uani 1 1 d . . .
H12A H 0.2391 0.5805 0.0034 0.056 Uiso 1 1 calc R . .
H12B H 0.2495 0.6417 0.0990 0.056 Uiso 1 1 calc R . .
C13 C 0.2268(7) 0.5104(4) 0.0703(4) 0.0466(14) Uani 1 1 d . . .
H13A H 0.2696 0.5226 0.1249 0.056 Uiso 1 1 calc R . .
H13B H 0.1174 0.4927 0.0656 0.056 Uiso 1 1 calc R . .
C14 C 0.9325(7) 0.6934(5) 0.0086(4) 0.0582(18) Uani 1 1 d . . .
H14A H 0.9713 0.6957 0.0592 0.087 Uiso 1 1 calc R . .
H14B H 0.9555 0.7532 0.0147 0.087 Uiso 1 1 calc R . .
H14C H 0.9785 0.6584 -0.0360 0.087 Uiso 1 1 calc R . .
C15 C 0.7142(7) 0.6400(4) -0.0953(4) 0.0486(15) Uani 1 1 d . . .
H15B H 0.7983 0.6679 -0.1140 0.058 Uiso 1 1 calc R . .
H15C H 0.6357 0.6679 -0.0920 0.058 Uiso 1 1 calc R . .
H15A H 0.6762 0.5773 -0.1338 0.058 Uiso 1 1 calc R . .
C16 C 0.4739(8) 0.7803(5) 0.1037(4) 0.0569(17) Uani 1 1 d . . .
H16B H 0.5629 0.8312 0.1283 0.085 Uiso 1 1 calc R . .
H16C H 0.4247 0.7718 0.1465 0.085 Uiso 1 1 calc R . .
H16A H 0.4061 0.7907 0.0707 0.085 Uiso 1 1 calc R . .
C17 C 1.0389(7) 0.3329(4) 0.3431(3) 0.0386(13) Uani 1 1 d . . .
C18 C 0.8687(8) 0.3128(5) 0.3226(4) 0.0538(16) Uani 1 1 d . . .
H18A H 0.8523 0.3511 0.2994 0.065 Uiso 1 1 calc R . .
H18B H 0.8295 0.2513 0.2791 0.065 Uiso 1 1 calc R . .
C19 C 0.7745(8) 0.3237(5) 0.3909(5) 0.0635(19) Uani 1 1 d . . .
H19 H 0.8154 0.3030 0.4266 0.076 Uiso 1 1 calc R . .
C20 C 0.6860(8) 0.4367(5) 0.5077(4) 0.0542(17) Uani 1 1 d . . .
H20A H 0.6992 0.4066 0.5402 0.065 Uiso 1 1 calc R . .
H20B H 0.5804 0.4150 0.4830 0.065 Uiso 1 1 calc R . .
C21 C 0.7322(7) 0.5384(4) 0.5633(4) 0.0515(16) Uani 1 1 d . . .
H21A H 0.7154 0.5683 0.5311 0.062 Uiso 1 1 calc R . .
H21B H 0.6718 0.5527 0.6076 0.062 Uiso 1 1 calc R . .
C22 C 1.0789(7) 0.2748(4) 0.3816(4) 0.0480(15) Uani 1 1 d . . .
H22A H 1.1859 0.2834 0.3867 0.072 Uiso 1 1 calc R . .
H22B H 1.0263 0.2126 0.3464 0.072 Uiso 1 1 calc R . .
H22C H 1.0490 0.2929 0.4355 0.072 Uiso 1 1 calc R . .
C23 C 1.1054(8) 0.3095(4) 0.2614(4) 0.0494(15) Uani 1 1 d . . .
H23B H 1.0279 0.2663 0.2153 0.074 Uiso 1 1 calc R . .
H23C H 1.1864 0.2848 0.2627 0.074 Uiso 1 1 calc R . .
H23A H 1.1433 0.3629 0.2554 0.074 Uiso 1 1 calc R . .
C24 C 0.6058(7) 0.2633(5) 0.3535(4) 0.0565(18) Uani 1 1 d . . .
H24A H 0.5432 0.2795 0.3959 0.085 Uiso 1 1 calc R . .
H24B H 0.6006 0.2013 0.3332 0.085 Uiso 1 1 calc R . .
H24C H 0.5709 0.2724 0.3087 0.085 Uiso 1 1 calc R . .
C25 C 1.1048(7) 0.9867(5) 0.3205(4) 0.0556(17) Uani 1 1 d . . .
C26 C 0.9725(7) 1.0321(4) 0.3323(4) 0.0520(16) Uani 1 1 d . . .
H26A H 1.0087 1.0920 0.3786 0.062 Uiso 1 1 calc R . .
H26B H 0.9516 1.0384 0.2831 0.062 Uiso 1 1 calc R . .
C27 C 0.8228(8) 0.9822(4) 0.3478(4) 0.0513(16) Uani 1 1 d . . .
H27 H 0.7920 0.9179 0.3089 0.062 Uiso 1 1 calc R . .
C28 C 0.7170(7) 0.9438(5) 0.4567(5) 0.0553(17) Uani 1 1 d . . .
H28A H 0.6764 0.8862 0.4077 0.066 Uiso 1 1 calc R . .
H28B H 0.6360 0.9712 0.4713 0.066 Uiso 1 1 calc R . .
C29 C 0.7682(7) 0.9283(4) 0.5265(4) 0.0486(15) Uani 1 1 d . . .
H29A H 0.8468 0.8989 0.5122 0.058 Uiso 1 1 calc R . .
H29B H 0.6841 0.8900 0.5371 0.058 Uiso 1 1 calc R . .
C30 C 1.2365(8) 1.0410(4) 0.2979(4) 0.0519(16) Uani 1 1 d . . .
H30B H 1.2122 1.0292 0.2416 0.062 Uiso 1 1 calc R . .
H30C H 1.3255 1.0241 0.3035 0.062 Uiso 1 1 calc R . .
H30A H 1.2548 1.1038 0.3343 0.062 Uiso 1 1 calc R . .
C31 C 1.0493(8) 0.8864(4) 0.2507(4) 0.0521(16) Uani 1 1 d . . .
H31A H 1.1302 0.8600 0.2452 0.078 Uiso 1 1 calc R . .
H31B H 1.0186 0.8846 0.1990 0.078 Uiso 1 1 calc R . .
H31C H 0.9651 0.8535 0.2653 0.078 Uiso 1 1 calc R . .
C32 C 0.6994(7) 1.0262(4) 0.3419(4) 0.0459(14) Uani 1 1 d . . .
H32A H 0.6210 1.0135 0.3720 0.069 Uiso 1 1 calc R . .
H32B H 0.6572 1.0023 0.2847 0.069 Uiso 1 1 calc R . .
H32C H 0.7439 1.0900 0.3652 0.069 Uiso 1 1 calc R . .
C33 C 0.2999(7) 0.6529(4) 0.3155(4) 0.0490(15) Uani 1 1 d . . .
H33A H 0.2638 0.6336 0.2584 0.073 Uiso 1 1 calc R . .
H33B H 0.2252 0.6229 0.3374 0.073 Uiso 1 1 calc R . .
H33C H 0.3921 0.6383 0.3194 0.073 Uiso 1 1 calc R . .
C34 C 0.3527(8) 0.7878(5) 0.4544(4) 0.0547(16) Uani 1 1 d . . .
H34A H 0.3575 0.8502 0.4794 0.082 Uiso 1 1 calc R . .
H34B H 0.4459 0.7820 0.4722 0.082 Uiso 1 1 calc R . .
H34C H 0.2705 0.7558 0.4710 0.082 Uiso 1 1 calc R . .
C35 C 0.3286(6) 0.8021(4) 0.3267(4) 0.0416(13) Uani 1 1 d . . .
H35 H 0.3099 0.7749 0.2690 0.050 Uiso 1 1 calc R . .
C36 C 0.5208(7) 0.1475(5) 0.1045(5) 0.065(2) Uani 1 1 d . . .
H36 H 0.5142 0.1917 0.0900 0.077 Uiso 1 1 calc R . .
C37 C 0.7762(8) 0.1720(5) 0.0720(5) 0.0617(19) Uani 1 1 d . . .
H37B H 0.8375 0.1334 0.0463 0.074 Uiso 1 1 calc R . .
H37C H 0.8366 0.2258 0.1190 0.074 Uiso 1 1 calc R . .
H37A H 0.7364 0.1873 0.0327 0.074 Uiso 1 1 calc R . .
C38 C 0.6715(8) 0.0581(5) 0.1232(5) 0.065(2) Uani 1 1 d . . .
H38A H 0.6499 0.0730 0.1784 0.078 Uiso 1 1 calc R . .
H38C H 0.7748 0.0577 0.1212 0.078 Uiso 1 1 calc R . .
H38B H 0.6057 -0.0002 0.0851 0.078 Uiso 1 1 calc R . .
N1 N 0.9732(5) 0.5742(3) 0.4356(3) 0.0370(10) Uani 1 1 d . . .
N2 N 0.6378(6) 0.6921(3) 0.4668(3) 0.0476(13) Uani 1 1 d . . .
N3 N 1.0243(6) 0.8105(3) 0.4247(3) 0.0454(12) Uani 1 1 d . . .
N4 N 0.6312(7) 0.7431(4) 0.2679(3) 0.0509(13) Uani 1 1 d . . .
N5 N 1.0153(5) 0.6651(3) 0.1799(3) 0.0410(11) Uani 1 1 d . . .
N6 N 0.5898(6) 0.5119(3) 0.1137(3) 0.0466(12) Uani 1 1 d . . .
N7 N 0.9300(6) 0.4403(4) 0.1926(3) 0.0517(13) Uani 1 1 d . . .
N8 N 0.5470(6) 0.4373(3) 0.3016(3) 0.0465(12) Uani 1 1 d . . .
N9 N 0.7238(5) 0.5633(4) -0.0044(3) 0.0439(12) Uani 1 1 d . . .
H9A H 0.778(8) 0.576(5) 0.044(4) 0.053 Uiso 1 1 d . . .
N10 N 0.4506(6) 0.6200(3) 0.0674(3) 0.0416(11) Uani 1 1 d . . .
H10E H 0.485(8) 0.639(5) 0.122(4) 0.050 Uiso 1 1 d . . .
N11 N 1.1050(6) 0.4305(4) 0.4014(3) 0.0471(13) Uani 1 1 d . . .
H11B H 1.103(8) 0.457(5) 0.368(5) 0.056 Uiso 1 1 d . . .
N12 N 0.7828(6) 0.4172(4) 0.4415(4) 0.0458(12) Uani 1 1 d . . .
H12E H 0.753(8) 0.437(5) 0.407(4) 0.055 Uiso 1 1 d . . .
N13 N 1.1674(10) 0.9752(4) 0.3918(5) 0.080(2) Uani 1 1 d . . .
H13C H 1.242(16) 0.950(9) 0.377(9) 0.096 Uiso 0.75 1 d P . .
H13D H 1.094(15) 0.939(9) 0.403(8) 0.096 Uiso 0.75 1 d P . .
N14 N 0.8325(7) 0.9987(4) 0.4374(4) 0.0569(15) Uani 1 1 d . . .
H14D H 0.921(13) 0.993(7) 0.452(7) 0.068 Uiso 0.75 1 d P . .
H14E H 0.835(12) 1.056(8) 0.470(7) 0.068 Uiso 0.75 1 d P . .
N15 N 0.3281(6) 0.7502(3) 0.3630(4) 0.0511(13) Uani 1 1 d . . .
N16 N 0.6473(8) 0.1242(4) 0.1002(4) 0.0634(16) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.0000 0.0353(2) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.5000 0.5000 0.0366(2) Uani 1 2 d S . .
O1 O 0.3522(5) 0.8841(3) 0.3651(3) 0.0523(11) Uani 1 1 d . . .
O2 O 0.4097(5) 0.1104(3) 0.1280(3) 0.0524(11) Uani 1 1 d . . .
O3 O 0.3120(13) 0.9262(7) 0.1231(7) 0.053(3) Uani 0.40 1 d P . .
H3A H 0.2466 0.9181 0.0848 0.064 Uiso 0.40 1 d PR . .
H3C H 0.3861 0.9721 0.1336 0.064 Uiso 0.40 1 d PR . .
O4 O 0.8844(18) 0.8264(12) 0.9170(12) 0.066(5) Uani 0.30 1 d P . .
H4A H 0.9062 0.8773 0.9177 0.080 Uiso 0.30 1 d PR . .
H4B H 0.8083 0.8202 0.9413 0.080 Uiso 0.30 1 d PR . .
O5 O 0.0000 0.0000 1.0000 0.052(3) Uani 0.60 2 d SP . .
H5D H 0.0403 0.0566 1.0258 0.062 Uiso 0.30 1 d PR . .
H5C H 0.0265 -0.0207 0.9523 0.062 Uiso 0.30 1 d PR . .
W1 W 0.79436(2) 0.608855(14) 0.298679(13) 0.02739(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N1 C1 W1 174.3(5) . . ?
N2 C2 W1 175.6(6) . . ?
N3 C3 W1 178.3(5) . . ?
N4 C4 W1 177.8(5) . . ?
N5 C5 W1 175.9(5) . . ?
N6 C6 W1 175.4(5) . . ?
N7 C7 W1 179.7(5) . . ?
N8 C8 W1 177.6(6) . . ?
C14 C9 C15 106.7(5) . . ?
C14 C9 N9 110.5(6) . . ?
C15 C9 N9 113.8(5) . . ?
C14 C9 C10 109.2(5) . . ?
C15 C9 C10 110.9(6) . . ?
N9 C9 C10 105.8(5) . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10A 107.0 . . ?
C9 C10 H10A 107.0 . . ?
C11 C10 H10B 107.0 . . ?
C9 C10 H10B 107.0 . . ?
H10A C10 H10B 106.7 . . ?
N10 C11 C16 112.3(5) . . ?
N10 C11 C10 108.2(5) . . ?
C16 C11 C10 111.8(5) . . ?
N10 C11 H11 108.1 . . ?
C16 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
N10 C12 C13 109.1(5) . . ?
N10 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N10 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N9 C13 C12 107.7(5) 2_665 . ?
N9 C13 H13A 110.2 2_665 . ?
C12 C13 H13A 110.2 . . ?
N9 C13 H13B 110.2 2_665 . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
N11 C17 C18 108.7(5) . . ?
N11 C17 C23 109.8(5) . . ?
C18 C17 C23 108.1(5) . . ?
N11 C17 C22 110.4(5) . . ?
C18 C17 C22 112.0(5) . . ?
C23 C17 C22 107.8(5) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
N12 C19 C18 111.2(6) . . ?
N12 C19 C24 111.3(6) . . ?
C18 C19 C24 110.4(6) . . ?
N12 C19 H19 107.9 . . ?
C18 C19 H19 107.9 . . ?
C24 C19 H19 107.9 . . ?
N12 C20 C21 108.4(5) . . ?
N12 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
N12 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
N11 C21 C20 108.6(5) 2_766 . ?
N11 C21 H21A 110.0 2_766 . ?
C20 C21 H21A 110.0 . . ?
N11 C21 H21B 110.0 2_766 . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 C30 107.6(6) . . ?
N13 C25 C31 100.8(6) . . ?
C30 C25 C31 110.4(6) . . ?
N13 C25 C26 118.9(7) . . ?
C30 C25 C26 108.1(6) . . ?
C31 C25 C26 110.8(5) . . ?
C27 C26 C25 116.3(6) . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N14 C27 C26 111.3(6) . . ?
N14 C27 C32 101.8(5) . . ?
C26 C27 C32 109.0(5) . . ?
N14 C27 H27 111.5 . . ?
C26 C27 H27 111.5 . . ?
C32 C27 H27 111.5 . . ?
N14 C28 C29 113.6(6) . . ?
N14 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N14 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 N13 108.2(5) . 2_776 ?
C28 C29 H29A 110.1 . . ?
N13 C29 H29A 110.1 2_776 . ?
C28 C29 H29B 110.1 . . ?
N13 C29 H29B 110.1 2_776 . ?
H29A C29 H29B 108.4 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N15 C33 H33A 109.5 . . ?
N15 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N15 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N15 C34 H34A 109.5 . . ?
N15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 N15 123.8(6) . . ?
O1 C35 H35 118.1 . . ?
N15 C35 H35 118.1 . . ?
O2 C36 N16 120.7(8) . . ?
O2 C36 H36 119.7 . . ?
N16 C36 H36 119.7 . . ?
N16 C37 H37B 109.5 . . ?
N16 C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N16 C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
N16 C38 H38A 109.5 . . ?
N16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
N16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C1 N1 Ni2 156.8(4) . . ?
C6 N6 Ni1 160.5(5) . . ?
C13 N9 C9 114.3(5) 2_665 . ?
C13 N9 Ni1 104.4(4) 2_665 . ?
C9 N9 Ni1 121.3(4) . . ?
C13 N9 H9A 105(4) 2_665 . ?
C9 N9 H9A 105(4) . . ?
Ni1 N9 H9A 105(4) . . ?
C12 N10 C11 113.9(5) . . ?
C12 N10 Ni1 104.3(4) . . ?
C11 N10 Ni1 118.3(4) . . ?
C12 N10 H10E 107(4) . . ?
C11 N10 H10E 107(4) . . ?
Ni1 N10 H10E 107(4) . . ?
C21 N11 C17 116.9(5) 2_766 . ?
C21 N11 Ni2 105.1(4) 2_766 . ?
C17 N11 Ni2 122.5(4) . . ?
C21 N11 H11B 103(5) 2_766 . ?
C17 N11 H11B 103(5) . . ?
Ni2 N11 H11B 103(5) . . ?
C19 N12 C20 116.7(6) . . ?
C19 N12 Ni2 113.8(4) . . ?
C20 N12 Ni2 105.8(4) . . ?
C19 N12 H12E 107(5) . . ?
C20 N12 H12E 107(4) . . ?
Ni2 N12 H12E 107(4) . . ?
C25 N13 C29 110.3(6) . 2_776 ?
C25 N13 H13C 110(9) . . ?
C29 N13 H13C 110(9) 2_776 . ?
C25 N13 H13D 110(8) . . ?
C29 N13 H13D 110(8) 2_776 . ?
H13C N13 H13D 108(10) . . ?
C28 N14 C27 117.5(5) . . ?
C28 N14 H14D 108(7) . . ?
C27 N14 H14D 108(7) . . ?
C28 N14 H14E 108(7) . . ?
C27 N14 H14E 108(7) . . ?
H14D N14 H14E 107(10) . . ?
C35 N15 C33 122.4(6) . . ?
C35 N15 C34 121.5(5) . . ?
C33 N15 C34 116.1(6) . . ?
C36 N16 C38 124.4(7) . . ?
C36 N16 C37 117.7(6) . . ?
C38 N16 C37 117.9(6) . . ?
N10 Ni1 N10 180.000(1) . 2_665 ?
N10 Ni1 N9 85.9(2) . 2_665 ?
N10 Ni1 N9 94.1(2) 2_665 2_665 ?
N10 Ni1 N9 94.1(2) . . ?
N10 Ni1 N9 85.9(2) 2_665 . ?
N9 Ni1 N9 180.0(3) 2_665 . ?
N10 Ni1 N6 88.0(2) . . ?
N10 Ni1 N6 92.0(2) 2_665 . ?
N9 Ni1 N6 94.5(2) 2_665 . ?
N9 Ni1 N6 85.5(2) . . ?
N10 Ni1 N6 92.0(2) . 2_665 ?
N10 Ni1 N6 88.0(2) 2_665 2_665 ?
N9 Ni1 N6 85.5(2) 2_665 2_665 ?
N9 Ni1 N6 94.5(2) . 2_665 ?
N6 Ni1 N6 180.000(1) . 2_665 ?
N12 Ni2 N12 180.000(1) 2_766 . ?
N12 Ni2 N11 94.5(2) 2_766 2_766 ?
N12 Ni2 N11 85.5(2) . 2_766 ?
N12 Ni2 N11 85.5(2) 2_766 . ?
N12 Ni2 N11 94.5(2) . . ?
N11 Ni2 N11 180.0(3) 2_766 . ?
N12 Ni2 N1 86.63(19) 2_766 2_766 ?
N12 Ni2 N1 93.37(19) . 2_766 ?
N11 Ni2 N1 86.0(2) 2_766 2_766 ?
N11 Ni2 N1 94.0(2) . 2_766 ?
N12 Ni2 N1 93.37(19) 2_766 . ?
N12 Ni2 N1 86.63(19) . . ?
N11 Ni2 N1 94.0(2) 2_766 . ?
N11 Ni2 N1 86.0(2) . . ?
N1 Ni2 N1 180.000(1) 2_766 . ?
H3A O3 H3C 109.5 . . ?
H4A O4 H4B 109.5 . . ?
H5D O5 H5C 109.5 . . ?
C6 W1 C5 76.2(2) . . ?
C6 W1 C1 143.9(2) . . ?
C5 W1 C1 111.3(2) . . ?
C6 W1 C8 76.1(2) . . ?
C5 W1 C8 143.5(2) . . ?
C1 W1 C8 79.4(2) . . ?
C6 W1 C2 118.5(2) . . ?
C5 W1 C2 143.0(2) . . ?
C1 W1 C2 77.5(2) . . ?
C8 W1 C2 72.4(2) . . ?
C6 W1 C3 137.9(2) . . ?
C5 W1 C3 73.2(2) . . ?
C1 W1 C3 75.4(2) . . ?
C8 W1 C3 142.0(2) . . ?
C2 W1 C3 74.8(2) . . ?
C6 W1 C7 76.6(2) . . ?
C5 W1 C7 73.6(2) . . ?
C1 W1 C7 72.4(2) . . ?
C8 W1 C7 77.3(2) . . ?
C2 W1 C7 140.4(2) . . ?
C3 W1 C7 120.1(2) . . ?
C6 W1 C4 69.2(2) . . ?
C5 W1 C4 79.4(2) . . ?
C1 W1 C4 145.8(2) . . ?
C8 W1 C4 111.9(2) . . ?
C2 W1 C4 75.9(2) . . ?
C3 W1 C4 77.2(2) . . ?
C7 W1 C4 140.4(2) . . ?
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
C1 N1 1.143(7) . ?
C1 W1 2.170(5) . ?
C2 N2 1.137(7) . ?
C2 W1 2.171(5) . ?
C3 N3 1.135(7) . ?
C3 W1 2.172(5) . ?
C4 N4 1.112(7) . ?
C4 W1 2.199(6) . ?
C5 N5 1.138(7) . ?
C5 W1 2.160(5) . ?
C6 N6 1.163(7) . ?
C6 W1 2.127(6) . ?
C7 N7 1.114(7) . ?
C7 W1 2.186(5) . ?
C8 N8 1.116(7) . ?
C8 W1 2.170(5) . ?
C9 C14 1.493(9) . ?
C9 C15 1.518(9) . ?
C9 N9 1.532(8) . ?
C9 C10 1.587(9) . ?
C10 C11 1.519(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N10 1.508(8) . ?
C11 C16 1.516(9) . ?
C11 H11 0.9800 . ?
C12 N10 1.495(8) . ?
C12 C13 1.513(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N9 1.502(8) 2_665 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 . ?
C17 N11 1.492(7) . ?
C17 C18 1.523(9) . ?
C17 C23 1.547(8) . ?
C17 C22 1.566(8) . ?
C18 C19 1.507(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N12 1.451(9) . ?
C19 C24 1.576(9) . ?
C19 H19 0.9800 . ?
C20 N12 1.488(8) . ?
C20 C21 1.532(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N11 1.486(8) 2_766 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N13 1.520(10) . ?
C25 C30 1.524(9) . ?
C25 C31 1.571(9) . ?
C25 C26 1.590(9) . ?
C26 C27 1.540(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N14 1.522(9) . ?
C27 C32 1.554(9) . ?
C27 H27 0.9800 . ?
C28 N14 1.403(9) . ?
C28 C29 1.500(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N13 1.619(9) 2_776 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30A 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N15 1.467(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N15 1.479(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O1 1.233(7) . ?
C35 N15 1.333(8) . ?
C35 H35 0.9300 . ?
C36 O2 1.257(8) . ?
C36 N16 1.328(9) . ?
C36 H36 0.9300 . ?
C37 N16 1.508(9) . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37A 0.9600 . ?
C38 N16 1.447(10) . ?
C38 H38A 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
N1 Ni2 2.139(5) . ?
N6 Ni1 2.113(5) . ?
N9 C13 1.502(8) 2_665 ?
N9 Ni1 2.105(5) . ?
N9 H9A 0.91(7) . ?
N10 Ni1 2.078(5) . ?
N10 H10E 0.91(7) . ?
N11 C21 1.486(8) 2_766 ?
N11 Ni2 2.097(5) . ?
N11 H11B 0.91(7) . ?
N12 Ni2 2.077(5) . ?
N12 H12E 0.91(7) . ?
N13 C29 1.619(9) 2_776 ?
N13 H13C 0.90(14) . ?
N13 H13D 0.90(13) . ?
N14 H14D 0.90(11) . ?
N14 H14E 0.90(11) . ?
Ni1 N10 2.078(5) 2_665 ?
Ni1 N9 2.105(5) 2_665 ?
Ni1 N6 2.113(5) 2_665 ?
Ni2 N12 2.077(5) 2_766 ?
Ni2 N11 2.097(5) 2_766 ?
Ni2 N1 2.139(5) 2_766 ?
O3 H3A 0.8499 . ?
O3 H3C 0.8500 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O5 H5D 0.8500 . ?
O5 H5C 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10E N4 0.91(7) 2.55(7) 3.415(8) 159(6) .
N12 H12E N8 0.91(7) 2.67(7) 3.504(8) 153(6) .
N13 H13D N3 0.90(13) 2.36(13) 3.149(9) 146(11) .
N14 H14D N13 0.90(11) 2.58(11) 3.309(12) 138(9) .
N13 H13C O1 0.90(14) 1.66(14) 2.533(10) 162(14) 1_655
N14 H14E N3 0.90(11) 2.27(11) 3.048(7) 144(9) 2_776
O3 H3C O2 0.85 2.41 3.056(12) 133.8 1_565
O4 H4A O5 0.85 1.93 2.603(18) 135.6 1_665
O5 H5D O4 0.85 1.75 2.603(19) 176.6 2_667
