#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:51:37 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706975.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_7706975
loop_
_publ_author_name
'Reczyński, Mateusz'
'Akaki, Mitsuru'
'Fukuda, Takamitsu'
'Sawada, Yuya'
'Nishii, Kengo'
'Hagiwara, Masayuki'
'Nitek, Wojciech'
'Sieklucka, Barbara'
'Nowicka, Beata'
_publ_section_title
;
 Hepta-coordinated Ni(II) assemblies - structure and magnetic studies.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5251
_journal_page_last               5261
_journal_paper_doi               10.1039/d1dt00479d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H56 N22 Ni2 O17 W'
_chemical_formula_sum            'C30 H56 N22 Ni2 O17 W'
_chemical_formula_weight         1298.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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   mixed
_audit_creation_date             2021-03-14T13:04:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-03-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.041(2)
_cell_angle_beta                 94.641(2)
_cell_angle_gamma                104.223(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8160(3)
_cell_length_b                   15.6140(4)
_cell_length_c                   15.7050(3)
_cell_measurement_reflns_used    77964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2558.32(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0659657
_diffrn_orient_matrix_UB_12      -0.0026612
_diffrn_orient_matrix_UB_13      -0.0404346
_diffrn_orient_matrix_UB_21      -0.0646029
_diffrn_orient_matrix_UB_22      -0.0459822
_diffrn_orient_matrix_UB_23      -0.0370386
_diffrn_orient_matrix_UB_31      -0.0255235
_diffrn_orient_matrix_UB_32      0.0475237
_diffrn_orient_matrix_UB_33      -0.0329825
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39778
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.607
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00119(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+9.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0
_reflns_number_gt                9692
_reflns_number_total             11588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00479d2.cif
_cod_data_source_block           bn_mr_pr26-11_100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706973--7706975.cif.
;
_cod_original_cell_volume        2558.31(11)
_cod_database_code               7706975
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.73
_shelx_shelxl_version_number     2018/3
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0452(5) 0.2697(3) 0.1249(3) 0.0188(9) Uani 1 1 d . . . . .
C2 C -0.1039(6) 0.1966(3) 0.3489(3) 0.0277(12) Uani 1 1 d . . . . .
C3 C -0.1079(5) 0.3512(3) 0.2796(3) 0.0216(10) Uani 1 1 d . . . . .
C4 C 0.1023(6) 0.3161(4) 0.3858(3) 0.0317(12) Uani 1 1 d . . . . .
C5 C 0.1209(5) 0.3994(3) 0.2380(3) 0.0219(10) Uani 1 1 d . . . . .
C6 C 0.2161(5) 0.2615(3) 0.2628(3) 0.0255(11) Uani 1 1 d . . . . .
C7 C 0.0302(6) 0.1313(3) 0.2477(4) 0.0270(11) Uani 1 1 d . . . . .
C8 C -0.1586(5) 0.2031(4) 0.1854(4) 0.0252(11) Uani 1 1 d . . . . .
C10 C 0.4526(5) 0.5341(4) 0.1143(4) 0.0309(12) Uani 1 1 d . . . . .
H10 H 0.50996 0.579408 0.150208 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4668(5) 0.4491(4) 0.1149(4) 0.0291(12) Uani 1 1 d . . . . .
H11 H 0.533713 0.435289 0.150496 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3553(5) 0.5547(4) 0.0620(4) 0.0285(12) Uani 1 1 d . . . . .
H12 H 0.346556 0.613723 0.060613 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3811(5) 0.3834(4) 0.0621(3) 0.0243(11) Uani 1 1 d . . . . .
C14 C 0.2708(5) 0.4862(3) 0.0113(3) 0.0220(10) Uani 1 1 d . . . . .
C15 C 0.3843(5) 0.2886(4) 0.0542(3) 0.0243(11) Uani 1 1 d . . . . .
C16 C 0.1612(5) 0.4957(3) -0.0474(3) 0.0224(10) Uani 1 1 d . . . . .
C17 C 0.4856(6) 0.2542(4) 0.1002(4) 0.0319(12) Uani 1 1 d . . . . .
H17A H 0.557196 0.303866 0.121915 0.048 Uiso 1 1 calc R U . . .
H17B H 0.515796 0.215339 0.060913 0.048 Uiso 1 1 calc R U . . .
H17C H 0.450635 0.220818 0.148205 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1388(6) 0.5838(3) -0.0662(4) 0.0273(11) Uani 1 1 d . . . . .
H18A H 0.193995 0.629195 -0.025842 0.041 Uiso 1 1 calc R U . . .
H18B H 0.048868 0.582646 -0.060471 0.041 Uiso 1 1 calc R U . . .
H18C H 0.158746 0.597432 -0.12476 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1634(5) 0.1126(3) -0.0642(3) 0.0235(10) Uani 1 1 d . . . . .
C20 C -0.0649(13) 0.4322(9) 0.5953(7) 0.113(6) Uani 1 1 d . U . . .
H20 H -0.015587 0.48971 0.614606 0.135 Uiso 1 1 calc R U . . .
C21 C -0.1788(11) 0.4231(6) 0.5389(6) 0.088(4) Uani 1 1 d . U . . .
H21 H -0.207637 0.472821 0.520618 0.105 Uiso 1 1 calc R U . . .
C22 C -0.0268(10) 0.3629(10) 0.6209(7) 0.105(5) Uani 1 1 d . U . . .
H22 H 0.048448 0.371132 0.659033 0.127 Uiso 1 1 calc R U . . .
C23 C -0.2459(9) 0.3348(5) 0.5120(5) 0.060(3) Uani 1 1 d . . . . .
C24 C -0.0958(7) 0.2772(8) 0.5928(5) 0.074(4) Uani 1 1 d . . . . .
C25 C -0.3621(8) 0.3104(4) 0.4510(4) 0.0435(17) Uani 1 1 d . . . . .
C26 C -0.0595(7) 0.1945(9) 0.6140(5) 0.075(3) Uani 1 1 d . U . . .
C27 C -0.4324(10) 0.3757(4) 0.4162(5) 0.062(2) Uani 1 1 d . . . . .
H27A H -0.394871 0.43419 0.444906 0.093 Uiso 1 1 calc R U . . .
H27B H -0.522962 0.356399 0.426619 0.093 Uiso 1 1 calc R U . . .
H27C H -0.425254 0.379046 0.354559 0.093 Uiso 1 1 calc R U . . .
C28 C 0.0590(8) 0.1974(11) 0.6708(6) 0.114(5) Uani 1 1 d . U . . .
H28A H 0.123757 0.252079 0.663029 0.171 Uiso 1 1 calc R U . . .
H28B H 0.092104 0.146284 0.656054 0.171 Uiso 1 1 calc R U . . .
H28C H 0.039048 0.195923 0.73054 0.171 Uiso 1 1 calc R U . . .
C29 C -0.5281(6) 0.1023(4) 0.3577(4) 0.0283(12) Uani 1 1 d . . . . .
C30 C -0.1968(8) -0.0250(7) 0.5358(4) 0.058(2) Uani 1 1 d . . . . .
C40 C -0.0938(5) 0.3367(3) -0.1614(3) 0.0208(10) Uani 1 1 d . . . . .
N1 N 0.0603(4) 0.2749(3) 0.0530(3) 0.0206(8) Uani 1 1 d . . . . .
N2 N -0.1721(6) 0.1602(3) 0.3955(3) 0.0379(13) Uani 1 1 d . . . . .
N3 N -0.1733(5) 0.3986(3) 0.2900(3) 0.0326(11) Uani 1 1 d . . . . .
N4 N 0.1501(6) 0.3422(5) 0.4533(3) 0.0536(17) Uani 1 1 d . . . . .
N5 N 0.1752(5) 0.4716(3) 0.2267(3) 0.0305(10) Uani 1 1 d . . . . .
N6 N 0.3214(5) 0.2567(3) 0.2671(3) 0.0352(11) Uani 1 1 d . . . . .
N7 N 0.0358(6) 0.0584(4) 0.2433(5) 0.0523(17) Uani 1 1 d . . . . .
N8 N -0.2530(5) 0.1659(3) 0.1441(4) 0.0381(12) Uani 1 1 d . . . . .
N10 N 0.2864(4) 0.4034(3) 0.0132(3) 0.0187(8) Uani 1 1 d . . . . .
N11 N 0.2897(4) 0.2421(3) 0.0037(3) 0.0222(9) Uani 1 1 d . . . . .
N12 N 0.0891(4) 0.4210(3) -0.0798(3) 0.0192(8) Uani 1 1 d . . . . .
N13 N 0.2704(5) 0.1535(3) -0.0105(4) 0.0281(10) Uani 1 1 d . . . . .
N14 N -0.0153(4) 0.4199(3) -0.1347(3) 0.0217(9) Uani 1 1 d . . . . .
N15 N 0.1398(5) 0.0251(3) -0.0760(4) 0.0399(13) Uani 1 1 d . . . . .
H15A H 0.176944 0.006418 -0.051087 0.048 Uiso 1 1 d R U . . .
H15B H 0.069745 -0.000368 -0.106622 0.048 Uiso 1 1 d R U . . .
N16 N -0.1989(4) 0.3393(3) -0.2111(3) 0.0240(9) Uani 1 1 d . . . . .
H16A H -0.236743 0.298383 -0.233419 0.029 Uiso 1 1 d R U . . .
H16B H -0.211296 0.389088 -0.227898 0.029 Uiso 1 1 d R U . . .
N20 N -0.2034(5) 0.2657(4) 0.5407(3) 0.0466(17) Uani 1 1 d . . . . .
N21 N -0.3962(5) 0.2266(3) 0.4304(3) 0.0320(11) Uani 1 1 d . . . . .
N22 N -0.1379(5) 0.1262(6) 0.5770(3) 0.057(2) Uani 1 1 d . . . . .
N23 N -0.5005(6) 0.1921(3) 0.3740(3) 0.0338(11) Uani 1 1 d . . . . .
N24 N -0.1155(7) 0.0441(7) 0.5871(4) 0.078(3) Uani 1 1 d . . . . .
N25 N -0.6308(5) 0.0687(3) 0.3019(3) 0.0394(13) Uani 1 1 d . . . . .
H25A H -0.663667 0.100848 0.278186 0.047 Uiso 1 1 d R U . . .
H25B H -0.660862 0.008972 0.285534 0.047 Uiso 1 1 d R U . . .
N26 N -0.1754(10) -0.1059(7) 0.5429(4) 0.106(4) Uani 1 1 d . U . . .
H26A H -0.222153 -0.15042 0.511772 0.128 Uiso 1 1 d R U . . .
H26B H -0.114282 -0.112986 0.578306 0.128 Uiso 1 1 d R U . . .
Ni1 Ni 0.15498(6) 0.30287(4) -0.05218(4) 0.01707(13) Uani 1 1 d . . . . .
Ni2 Ni -0.28981(7) 0.14462(5) 0.48888(4) 0.02665(16) Uani 1 1 d . . . . .
W1 W 0.01802(2) 0.26598(2) 0.25873(2) 0.01768(7) Uani 1 1 d . . . . .
O11 O 0.0953(3) 0.1573(2) -0.1007(2) 0.0232(7) Uani 1 1 d . . . . .
O12 O -0.0666(4) 0.2692(2) -0.1375(2) 0.0243(8) Uani 1 1 d . . . . .
O13 O 0.2377(4) 0.3204(2) -0.1636(2) 0.0311(9) Uani 1 1 d . . . . .
H13A H 0.266282 0.287277 -0.184957 0.047 Uiso 1 1 d R U . . .
H13B H 0.246265 0.36003 -0.189505 0.047 Uiso 1 1 d R U . . .
O21 O -0.4626(4) 0.0566(2) 0.3939(3) 0.0283(8) Uani 1 1 d . . . . .
O22 O -0.2822(4) -0.0099(3) 0.4867(3) 0.0349(10) Uani 1 1 d . . . . .
O23 O -0.4225(3) 0.1177(2) 0.5773(2) 0.0213(7) Uani 1 1 d . . . . .
H23A H -0.367837 0.127566 0.621186 0.032 Uiso 1 1 d R U . . .
H23B H -0.461937 0.072181 0.572412 0.032 Uiso 1 1 d R U . . .
O1W O 0.3235(4) 0.8521(3) 0.2601(2) 0.0313(9) Uani 1 1 d . . . . .
H1WA H 0.380632 0.857658 0.225448 0.047 Uiso 1 1 d R U . . .
H1WB H 0.253022 0.867184 0.249956 0.047 Uiso 1 1 d R U . . .
O2W O 0.1490(4) 0.9270(3) 0.1782(3) 0.0320(9) Uani 1 1 d . . . . .
H2WA H 0.088974 0.893012 0.155176 0.048 Uiso 1 1 d R U . . .
H2WB H 0.108264 0.963585 0.19841 0.048 Uiso 1 1 d R U . . .
O3W O 0.2666(7) 0.7907(4) 0.0327(4) 0.084(2) Uani 1 1 d . . . . .
O4W O 0.4808(6) 0.8507(4) 0.1303(3) 0.0584(16) Uani 1 1 d . . . . .
O5W O 0.6626(6) 0.8032(4) 0.2423(4) 0.0658(17) Uani 1 1 d . . . . .
O6W O 0.6019(7) 0.7731(5) 0.4127(4) 0.0513(18) Uani 0.75 1 d . . P . .
O7W O 0.3336(5) 0.0165(3) 0.0789(4) 0.0624(17) Uani 1 1 d . . . . .
O8W O 0.6543(6) 0.6070(4) 0.4150(3) 0.0589(14) Uani 1 1 d . . . . .
O9W O 0.7148(4) 0.5411(3) 0.2618(2) 0.0330(9) Uani 1 1 d . . . . .
O10W O 0.3920(18) 0.4995(12) 0.3838(12) 0.041(4) Uiso 0.25 1 d . . P . .
O11W O -0.1565(8) -0.0395(6) 0.3362(5) 0.0347(18) Uiso 0.5 1 d . . P A 1
O13W O 0.4199(7) -0.0210(5) -0.0651(5) 0.0268(16) Uiso 0.5 1 d . . P B 1
O12W O -0.2730(8) -0.0350(5) 0.3076(5) 0.0315(17) Uiso 0.5 1 d . . P C 2
O14W O 0.4256(8) -0.0139(6) -0.1723(6) 0.0367(19) Uiso 0.5 1 d . . P D 2
H13 H 0.283(7) 0.126(5) 0.020(5) 0.03(2) Uiso 1 1 d . . . . .
H14 H -0.031(6) 0.471(4) -0.156(4) 0.021(14) Uiso 1 1 d . . . . .
H23 H -0.542(6) 0.224(5) 0.348(4) 0.033(18) Uiso 1 1 d . . . . .
H24 H -0.065(10) 0.037(7) 0.625(7) 0.09(3) Uiso 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 0 '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 0.006 '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 -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.04
1 0 1 0.065
0 -1 1 0.08
0 1 -1 0.05
-1 2 1 0.163
1 -2 -1 0.093
1 1 0 0.07
-1 -1 0 0.07
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 177.6(4) . . ?
N2 C2 W1 177.9(6) . . ?
N3 C3 W1 178.3(5) . . ?
N4 C4 W1 178.3(6) . . ?
N5 C5 W1 179.2(5) . . ?
N6 C6 W1 177.4(5) . . ?
N7 C7 W1 178.6(6) . . ?
N8 C8 W1 177.2(5) . . ?
C11 C10 C12 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C12 C10 H10 119.6 . . ?
C10 C11 C13 118.7(5) . . ?
C10 C11 H11 120.7 . . ?
C13 C11 H11 120.7 . . ?
C10 C12 C14 118.2(5) . . ?
C10 C12 H12 120.9 . . ?
C14 C12 H12 120.9 . . ?
N10 C13 C11 120.1(5) . . ?
N10 C13 C15 114.5(5) . . ?
C11 C13 C15 125.4(5) . . ?
N10 C14 C12 119.9(5) . . ?
N10 C14 C16 114.5(4) . . ?
C12 C14 C16 125.6(5) . . ?
N11 C15 C17 125.4(5) . . ?
N11 C15 C13 112.0(5) . . ?
C17 C15 C13 122.6(5) . . ?
N12 C16 C14 113.6(4) . . ?
N12 C16 C18 124.3(5) . . ?
C14 C16 C18 122.1(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 N15 123.0(5) . . ?
O11 C19 N13 120.6(5) . . ?
N15 C19 N13 116.4(5) . . ?
C22 C20 C21 121.6(9) . . ?
C22 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C23 C21 C20 115.6(12) . . ?
C23 C21 H21 122.2 . . ?
C20 C21 H21 122.2 . . ?
C20 C22 C24 120.8(12) . . ?
C20 C22 H22 119.6 . . ?
C24 C22 H22 119.6 . . ?
N20 C23 C21 120.6(9) . . ?
N20 C23 C25 114.7(6) . . ?
C21 C23 C25 124.7(10) . . ?
N20 C24 C22 119.6(13) . . ?
N20 C24 C26 114.7(7) . . ?
C22 C24 C26 125.8(10) . . ?
N21 C25 C23 112.3(7) . . ?
N21 C25 C27 123.7(7) . . ?
C23 C25 C27 124.0(7) . . ?
N22 C26 C24 112.2(7) . . ?
N22 C26 C28 127.3(12) . . ?
C24 C26 C28 120.5(10) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O21 C29 N25 123.6(5) . . ?
O21 C29 N23 121.3(5) . . ?
N25 C29 N23 115.0(5) . . ?
O22 C30 N26 123.4(9) . . ?
O22 C30 N24 119.7(8) . . ?
N26 C30 N24 116.9(7) . . ?
O12 C40 N16 125.2(5) . . ?
O12 C40 N14 120.8(5) . . ?
N16 C40 N14 114.0(4) . . ?
C1 N1 Ni1 158.2(4) . . ?
C2 N2 Ni2 158.0(5) . . ?
C13 N10 C14 122.3(4) . . ?
C13 N10 Ni1 117.9(3) . . ?
C14 N10 Ni1 119.6(4) . . ?
C15 N11 N13 122.3(5) . . ?
C15 N11 Ni1 119.3(4) . . ?
N13 N11 Ni1 118.3(3) . . ?
C16 N12 N14 119.8(4) . . ?
C16 N12 Ni1 116.7(3) . . ?
N14 N12 Ni1 123.2(3) . . ?
N11 N13 C19 115.6(5) . . ?
N11 N13 H13 124(6) . . ?
C19 N13 H13 111(6) . . ?
N12 N14 C40 116.3(4) . . ?
N12 N14 H14 122(4) . . ?
C40 N14 H14 121(4) . . ?
C19 N15 H15A 114.9 . . ?
C19 N15 H15B 115.8 . . ?
H15A N15 H15B 128 . . ?
C40 N16 H16A 118.5 . . ?
C40 N16 H16B 121 . . ?
H16A N16 H16B 118.4 . . ?
C24 N20 C23 121.8(8) . . ?
C24 N20 Ni2 119.4(7) . . ?
C23 N20 Ni2 118.1(5) . . ?
C25 N21 N23 120.5(6) . . ?
C25 N21 Ni2 118.3(5) . . ?
N23 N21 Ni2 121.1(4) . . ?
C26 N22 N24 119.6(8) . . ?
C26 N22 Ni2 118.4(8) . . ?
N24 N22 Ni2 121.5(5) . . ?
N21 N23 C29 115.3(5) . . ?
N21 N23 H23 122(5) . . ?
C29 N23 H23 122(5) . . ?
N22 N24 C30 115.5(6) . . ?
N22 N24 H24 121(8) . . ?
C30 N24 H24 123(8) . . ?
C29 N25 H25A 118.8 . . ?
C29 N25 H25B 124.2 . . ?
H25A N25 H25B 116.7 . . ?
C30 N26 H26A 120.3 . . ?
C30 N26 H26B 119.7 . . ?
H26A N26 H26B 120 . . ?
N1 Ni1 N10 91.10(17) . . ?
N1 Ni1 O13 174.39(17) . . ?
N10 Ni1 O13 94.49(16) . . ?
N1 Ni1 N11 86.78(17) . . ?
N10 Ni1 N11 76.03(17) . . ?
O13 Ni1 N11 94.14(17) . . ?
N1 Ni1 N12 95.99(16) . . ?
N10 Ni1 N12 75.11(17) . . ?
O13 Ni1 N12 85.88(15) . . ?
N11 Ni1 N12 151.05(17) . . ?
N1 Ni1 O11 91.25(15) . . ?
N10 Ni1 O11 148.72(15) . . ?
O13 Ni1 O11 83.75(14) . . ?
N11 Ni1 O11 72.97(15) . . ?
N12 Ni1 O11 135.53(15) . . ?
N20 Ni2 N2 91.0(2) . . ?
N20 Ni2 O23 94.67(17) . . ?
N2 Ni2 O23 174.09(17) . . ?
N20 Ni2 N21 76.2(3) . . ?
N2 Ni2 N21 91.5(2) . . ?
O23 Ni2 N21 88.44(17) . . ?
N20 Ni2 N22 74.8(3) . . ?
N2 Ni2 N22 89.9(2) . . ?
O23 Ni2 N22 93.09(18) . . ?
N21 Ni2 N22 151.0(3) . . ?
N20 Ni2 O21 146.4(2) . . ?
N2 Ni2 O21 91.33(18) . . ?
O23 Ni2 O21 83.07(14) . . ?
N21 Ni2 O21 70.27(15) . . ?
N22 Ni2 O21 138.7(2) . . ?
C7 W1 C8 78.0(2) . . ?
C7 W1 C1 86.26(19) . . ?
C8 W1 C1 70.52(19) . . ?
C7 W1 C2 73.9(2) . . ?
C8 W1 C2 74.5(2) . . ?
C1 W1 C2 142.7(2) . . ?
C7 W1 C5 142.5(2) . . ?
C8 W1 C5 121.67(19) . . ?
C1 W1 C5 73.44(18) . . ?
C2 W1 C5 138.85(19) . . ?
C7 W1 C6 70.2(2) . . ?
C8 W1 C6 137.5(2) . . ?
C1 W1 C6 79.75(19) . . ?
C2 W1 C6 120.4(2) . . ?
C5 W1 C6 75.21(19) . . ?
C7 W1 C3 144.6(2) . . ?
C8 W1 C3 74.9(2) . . ?
C1 W1 C3 105.37(19) . . ?
C2 W1 C3 77.2(2) . . ?
C5 W1 C3 72.4(2) . . ?
C6 W1 C3 144.0(2) . . ?
C7 W1 C4 106.0(2) . . ?
C8 W1 C4 143.6(2) . . ?
C1 W1 C4 144.8(2) . . ?
C2 W1 C4 72.2(2) . . ?
C5 W1 C4 77.4(2) . . ?
C6 W1 C4 74.1(2) . . ?
C3 W1 C4 83.7(2) . . ?
C19 O11 Ni1 112.1(3) . . ?
Ni1 O13 H13A 124.3 . . ?
Ni1 O13 H13B 127 . . ?
H13A O13 H13B 108.7 . . ?
C29 O21 Ni2 112.0(3) . . ?
Ni2 O23 H23A 95.7 . . ?
Ni2 O23 H23B 112.8 . . ?
H23A O23 H23B 113.5 . . ?
H1WA O1W H1WB 123.8 . . ?
H2WA O2W H2WB 96.9 . . ?
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 1.156(6) . ?
C1 W1 2.147(5) . ?
C2 N2 1.147(7) . ?
C2 W1 2.151(5) . ?
C3 N3 1.159(7) . ?
C3 W1 2.159(5) . ?
C4 N4 1.155(8) . ?
C4 W1 2.161(6) . ?
C5 N5 1.164(7) . ?
C5 W1 2.156(5) . ?
C6 N6 1.157(8) . ?
C6 W1 2.157(6) . ?
C7 N7 1.155(8) . ?
C7 W1 2.140(5) . ?
C8 N8 1.173(8) . ?
C8 W1 2.140(6) . ?
C10 C11 1.374(9) . ?
C10 C12 1.390(9) . ?
C10 H10 0.95 . ?
C11 C13 1.395(8) . ?
C11 H11 0.95 . ?
C12 C14 1.398(7) . ?
C12 H12 0.95 . ?
C13 N10 1.336(7) . ?
C13 C15 1.491(8) . ?
C14 N10 1.346(7) . ?
C14 C16 1.482(8) . ?
C15 N11 1.290(7) . ?
C15 C17 1.482(7) . ?
C16 N12 1.294(7) . ?
C16 C18 1.490(7) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 O11 1.252(6) . ?
C19 N15 1.331(7) . ?
C19 N13 1.378(7) . ?
C20 C22 1.31(2) . ?
C20 C21 1.43(2) . ?
C20 H20 0.95 . ?
C21 C23 1.422(9) . ?
C21 H21 0.95 . ?
C22 C24 1.399(14) . ?
C22 H22 0.95 . ?
C23 N20 1.350(12) . ?
C23 C25 1.479(12) . ?
C24 N20 1.337(10) . ?
C24 C26 1.481(16) . ?
C25 N21 1.290(7) . ?
C25 C27 1.508(11) . ?
C26 N22 1.275(11) . ?
C26 C28 1.491(11) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 O21 1.243(6) . ?
C29 N25 1.342(7) . ?
C29 N23 1.371(7) . ?
C30 O22 1.228(7) . ?
C30 N26 1.347(12) . ?
C30 N24 1.394(13) . ?
C40 O12 1.226(6) . ?
C40 N16 1.336(7) . ?
C40 N14 1.395(6) . ?
N1 Ni1 2.019(4) . ?
N2 Ni2 2.002(5) . ?
N10 Ni1 2.022(4) . ?
N11 N13 1.355(6) . ?
N11 Ni1 2.081(4) . ?
N12 N14 1.361(6) . ?
N12 Ni1 2.179(4) . ?
N13 H13 0.69(7) . ?
N14 H14 0.92(6) . ?
N15 H15A 0.6628 . ?
N15 H15B 0.8618 . ?
N16 H16A 0.7282 . ?
N16 H16B 0.8678 . ?
N20 Ni2 2.002(6) . ?
N21 N23 1.361(7) . ?
N21 Ni2 2.108(5) . ?
N22 N24 1.374(12) . ?
N22 Ni2 2.142(6) . ?
N23 H23 0.85(7) . ?
N24 H24 0.81(11) . ?
N25 H25A 0.7733 . ?
N25 H25B 0.9279 . ?
N26 H26A 0.86 . ?
N26 H26B 0.86 . ?
Ni1 O13 2.026(4) . ?
Ni1 O11 2.289(4) . ?
Ni2 O23 2.057(3) . ?
Ni2 O21 2.397(4) . ?
O13 H13A 0.7471 . ?
O13 H13B 0.7435 . ?
O23 H23A 0.8549 . ?
O23 H23B 0.7311 . ?
O1W H1WA 0.8464 . ?
O1W H1WB 0.8569 . ?
O2W H2WA 0.7826 . ?
O2W H2WB 0.8687 . ?
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
_geom_hbond_publ_flag
C17 H17C N6 0.98 2.55 3.287(8) 132.2 . yes
C18 H18A O3W 0.98 2.56 3.445(8) 149.7 . yes
C18 H18C N3 0.98 2.61 3.577(8) 167.3 2_565 yes
C28 H28B O11W^a 0.98 1.96 2.913(17) 162.6 2_556 yes
N15 H15A O7W 0.66 2.52 3.110(8) 149.4 . yes
N15 H15B N7 0.86 2.39 3.154(8) 148.7 2 yes
N16 H16A O1W 0.73 2.31 3.004(6) 158.5 2_565 yes
N16 H16B N5 0.87 2.11 2.921(6) 154.9 2_565 yes
N25 H25A N6 0.77 2.49 3.162(7) 146.4 1_455 yes
N25 H25B O1W 0.93 2.43 3.329(6) 163 1_445 yes
N25 H25B O2W 0.93 2.59 3.271(6) 130.7 1_445 yes
N26 H26A O6W 0.86 2.4 3.200(13) 155.8 1_445 yes
O13 H13A O5W 0.75 1.99 2.735(6) 178.4 2_665 yes
O13 H13B O9W 0.74 1.93 2.672(5) 173.3 2_665 yes
O23 H23A N22 0.85 2.64 3.049(6) 110.7 . yes
O23 H23A O1W 0.85 1.88 2.667(5) 151.9 2_566 yes
O23 H23B O21 0.73 2.08 2.770(5) 157.4 2_456 yes
O1W H1WA O4W 0.85 1.93 2.761(6) 166.8 . yes
O1W H1WB O2W 0.86 1.95 2.718(6) 148.9 . yes
O2W H2WA O11 0.78 2.06 2.802(5) 159.2 2_565 yes
O2W H2WA O12 0.78 2.49 3.002(5) 124.7 2_565 yes
O2W H2WB N7 0.87 1.97 2.836(7) 172.7 1_565 yes
N13 H13 O7W 0.69(7) 2.14(8) 2.792(7) 161(8) . yes
N14 H14 N5 0.92(6) 2.22(6) 3.025(6) 145(5) 2_565 yes
N23 H23 N6 0.85(7) 2.04(7) 2.845(7) 159(6) 1_455 yes
N24 H24 N7 0.81(11) 2.63(11) 3.318(10) 144(10) 2_556 yes
N24 H24 O11W^a 0.81(11) 2.41(11) 3.106(10) 145(10) 2_556 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C10 C11 C13 -0.4(8) . . . . ?
C11 C10 C12 C14 1.4(8) . . . . ?
C10 C11 C13 N10 -1.0(8) . . . . ?
C10 C11 C13 C15 179.1(5) . . . . ?
C10 C12 C14 N10 -1.1(7) . . . . ?
C10 C12 C14 C16 179.4(5) . . . . ?
N10 C13 C15 N11 -3.0(6) . . . . ?
C11 C13 C15 N11 176.9(5) . . . . ?
N10 C13 C15 C17 177.1(5) . . . . ?
C11 C13 C15 C17 -3.0(8) . . . . ?
N10 C14 C16 N12 7.8(6) . . . . ?
C12 C14 C16 N12 -172.7(5) . . . . ?
N10 C14 C16 C18 -172.2(4) . . . . ?
C12 C14 C16 C18 7.3(8) . . . . ?
C22 C20 C21 C23 -0.9(13) . . . . ?
C21 C20 C22 C24 1.0(15) . . . . ?
C20 C21 C23 N20 1.4(10) . . . . ?
C20 C21 C23 C25 -177.1(7) . . . . ?
C20 C22 C24 N20 -1.5(13) . . . . ?
C20 C22 C24 C26 177.0(9) . . . . ?
N20 C23 C25 N21 -5.4(8) . . . . ?
C21 C23 C25 N21 173.1(6) . . . . ?
N20 C23 C25 C27 174.9(6) . . . . ?
C21 C23 C25 C27 -6.6(10) . . . . ?
N20 C24 C26 N22 0.9(9) . . . . ?
C22 C24 C26 N22 -177.7(7) . . . . ?
N20 C24 C26 C28 179.4(7) . . . . ?
C22 C24 C26 C28 0.8(12) . . . . ?
C11 C13 N10 C14 1.3(7) . . . . ?
C15 C13 N10 C14 -178.8(4) . . . . ?
C11 C13 N10 Ni1 -173.7(4) . . . . ?
C15 C13 N10 Ni1 6.2(6) . . . . ?
C12 C14 N10 C13 -0.2(7) . . . . ?
C16 C14 N10 C13 179.4(4) . . . . ?
C12 C14 N10 Ni1 174.7(4) . . . . ?
C16 C14 N10 Ni1 -5.8(5) . . . . ?
C17 C15 N11 N13 2.4(8) . . . . ?
C13 C15 N11 N13 -177.4(5) . . . . ?
C17 C15 N11 Ni1 178.4(4) . . . . ?
C13 C15 N11 Ni1 -1.5(6) . . . . ?
C14 C16 N12 N14 179.8(4) . . . . ?
C18 C16 N12 N14 -0.2(7) . . . . ?
C14 C16 N12 Ni1 -6.3(5) . . . . ?
C18 C16 N12 Ni1 173.7(4) . . . . ?
C15 N11 N13 C19 178.3(5) . . . . ?
Ni1 N11 N13 C19 2.3(6) . . . . ?
O11 C19 N13 N11 4.3(8) . . . . ?
N15 C19 N13 N11 -177.1(5) . . . . ?
C16 N12 N14 C40 -175.1(4) . . . . ?
Ni1 N12 N14 C40 11.5(6) . . . . ?
O12 C40 N14 N12 -1.7(7) . . . . ?
N16 C40 N14 N12 176.2(4) . . . . ?
C22 C24 N20 C23 2.0(9) . . . . ?
C26 C24 N20 C23 -176.6(6) . . . . ?
C22 C24 N20 Ni2 172.4(5) . . . . ?
C26 C24 N20 Ni2 -6.3(7) . . . . ?
C21 C23 N20 C24 -2.0(9) . . . . ?
C25 C23 N20 C24 176.6(5) . . . . ?
C21 C23 N20 Ni2 -172.4(5) . . . . ?
C25 C23 N20 Ni2 6.1(7) . . . . ?
C23 C25 N21 N23 -179.3(5) . . . . ?
C27 C25 N21 N23 0.4(9) . . . . ?
C23 C25 N21 Ni2 2.4(7) . . . . ?
C27 C25 N21 Ni2 -177.9(5) . . . . ?
C24 C26 N22 N24 177.5(6) . . . . ?
C28 C26 N22 N24 -0.9(12) . . . . ?
C24 C26 N22 Ni2 4.5(8) . . . . ?
C28 C26 N22 Ni2 -173.9(7) . . . . ?
C25 N21 N23 C29 -179.5(6) . . . . ?
Ni2 N21 N23 C29 -1.2(7) . . . . ?
O21 C29 N23 N21 1.4(9) . . . . ?
N25 C29 N23 N21 -179.9(5) . . . . ?
C26 N22 N24 C30 -172.1(7) . . . . ?
Ni2 N22 N24 C30 0.7(9) . . . . ?
O22 C30 N24 N22 -0.8(10) . . . . ?
N26 C30 N24 N22 178.5(7) . . . . ?
N15 C19 O11 Ni1 173.7(5) . . . . ?
N13 C19 O11 Ni1 -7.9(6) . . . . ?
N25 C29 O21 Ni2 -179.5(5) . . . . ?
N23 C29 O21 Ni2 -0.9(7) . . . . ?
