#------------------------------------------------------------------------------
#$Date: 2023-12-12 16:25:29 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/64/7206480.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_7206480
loop_
_publ_author_name
'Mousavi, Maliheh'
'Béreau, Virginie'
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Oligomeric and polymeric organizations of potassium salts with
 compartmental Schiff-base complexes as ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5908
_journal_paper_doi               10.1039/c1ce05127j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
;
3(C21 H24 N2 Ni1 O4),K2,(C8 H20 N),(C6 Mo N6 S6),4(C2 H3 N), 2(H2 O)
;
_chemical_formula_sum            'C85 H108 K2 Mo N17 Ni3 O14 S6'
_chemical_formula_weight         2134.56
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.626(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3664(8)
_cell_length_b                   37.452(2)
_cell_length_c                   12.1573(8)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    180
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     10245.9(10)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48950
_diffrn_reflns_theta_full        28.715
_diffrn_reflns_theta_max         29.301
_diffrn_reflns_theta_min         2.829
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4420
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.80
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0099963
_refine_ls_shift/su_mean         0.0000640
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.436 0.460 0.192
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1563
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0653
_reflns_limit_h_max              30
_reflns_limit_h_min              -32
_reflns_limit_k_max              51
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5635
_reflns_number_total             14120
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0639
_oxford_reflns_number_all        14088
_oxford_reflns_threshold_expression_ref I>1.8\s(I)
_cod_data_source_file            c1ce05127j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        10246.0(10)
_cod_original_sg_symbol_H-M      'C 1 2/m 1 '
_cod_original_formula_sum        'C85 H108 K2 Mo1 N17 Ni3 O14 S6'
_cod_database_code               7206480
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.75302(5) 0.5000 0.28524(9) 0.0627 1.0000 Uani S T
Ni1 Ni 0.68658(3) 0.754434(19) 0.07457(6) 0.0296 1.0000 Uani . .
Ni2 Ni 0.5000 0.77089(3) 0.0000 0.0302 1.0000 Uani S T
K1 K 0.57411(5) 0.68621(3) -0.03747(10) 0.0368 1.0000 Uani . .
C1 C 0.8144(3) 0.55884(18) 0.1609(6) 0.0554 1.0000 Uani . .
C2 C 0.8726(10) 0.5000 0.4787(18) 0.1062 1.0000 Uani S T
C3 C 0.6931(4) 0.55773(19) 0.4153(7) 0.0670 1.0000 Uani . .
C4 C 0.6454(6) 0.5000 0.0547(14) 0.0724 1.0000 Uani S T
C5 C 0.6682(4) 0.60089(18) 0.0782(7) 0.0645 1.0000 Uani . .
C6 C 0.7055(3) 0.65193(17) 0.1876(5) 0.0382 1.0000 Uani . .
C7 C 0.7363(3) 0.63233(19) 0.2776(6) 0.0485 1.0000 Uani . .
C8 C 0.7677(3) 0.6485(2) 0.3792(6) 0.0540 1.0000 Uani . .
C9 C 0.7679(3) 0.6844(2) 0.3865(5) 0.0461 1.0000 Uani . .
C10 C 0.7380(2) 0.70544(17) 0.2946(4) 0.0351 1.0000 Uani . .
C11 C 0.7064(2) 0.68965(16) 0.1917(4) 0.0327 1.0000 Uani . .
C12 C 0.7343(2) 0.74293(17) 0.3075(5) 0.0348 1.0000 Uani . .
C13 C 0.7063(3) 0.80191(16) 0.2586(5) 0.0380 1.0000 Uani . .
C14 C 0.7487(2) 0.82755(16) 0.2237(5) 0.0371 1.0000 Uani . .
C15 C 0.7601(2) 0.81543(16) 0.1132(5) 0.0365 1.0000 Uani . .
C16 C 0.6863(2) 0.81419(15) -0.0619(5) 0.0355 1.0000 Uani . .
C17 C 0.6421(2) 0.80014(16) -0.1558(4) 0.0330 1.0000 Uani . .
C18 C 0.6203(3) 0.82128(18) -0.2512(5) 0.0429 1.0000 Uani . .
C19 C 0.5816(3) 0.80792(19) -0.3462(5) 0.0493 1.0000 Uani . .
C20 C 0.5651(3) 0.7728(2) -0.3486(5) 0.0458 1.0000 Uani . .
C21 C 0.5865(2) 0.75095(17) -0.2568(4) 0.0339 1.0000 Uani . .
C22 C 0.6252(2) 0.76423(15) -0.1554(4) 0.0283 1.0000 Uani . .
C23 C 0.5426(3) 0.6997(2) -0.3562(5) 0.0488 1.0000 Uani . .
C24 C 0.8075(3) 0.82740(19) 0.3149(6) 0.0508 1.0000 Uani . .
C25 C 0.7216(3) 0.86442(18) 0.2122(6) 0.0526 1.0000 Uani . .
C26 C 0.4194(3) 0.6444(2) -0.2711(6) 0.0641 1.0000 Uani . .
C27 C 0.4210(2) 0.70743(19) -0.2680(5) 0.0401 1.0000 Uani . .
C28 C 0.3863(3) 0.7097(2) -0.3780(5) 0.0463 1.0000 Uani . .
C29 C 0.3773(3) 0.7426(2) -0.4339(5) 0.0515 1.0000 Uani . .
C30 C 0.4025(3) 0.7721(2) -0.3798(5) 0.0455 1.0000 Uani . .
C31 C 0.4365(2) 0.77021(17) -0.2664(5) 0.0356 1.0000 Uani . .
C32 C 0.4456(2) 0.73835(16) -0.2077(4) 0.0320 1.0000 Uani . .
C33 C 0.4659(2) 0.80165(18) -0.2159(5) 0.0403 1.0000 Uani . .
C34 C 0.5268(3) 0.83826(16) -0.0741(5) 0.0396 1.0000 Uani . .
C35 C 0.5000 0.8618(2) 0.0000 0.0405 1.0000 Uani S T
C36 C 0.5486(3) 0.8844(2) 0.0752(7) 0.0655 1.0000 Uani . .
C37 C 0.9104(7) 0.5883(4) 0.4282(12) 0.1526 1.0000 Uani . .
C38 C 0.9181(6) 0.6101(3) 0.5255(10) 0.1070 1.0000 Uani . .
C39 C 0.5564(8) 0.5703(4) -0.3226(13) 0.1758 1.0000 Uani . .
C40 C 0.5709(5) 0.6006(3) -0.2500(9) 0.0863 1.0000 Uani . .
N1 N 0.7915(3) 0.53881(14) 0.2070(5) 0.0585 1.0000 Uani . .
N2 N 0.8264(6) 0.5000 0.4178(12) 0.0824 1.0000 Uani S T
N3 N 0.7149(3) 0.53854(16) 0.3657(6) 0.0737 1.0000 Uani . .
N4 N 0.6795(5) 0.5000 0.1408(11) 0.0717 1.0000 Uani S T
N5 N 0.71487(19) 0.76519(12) 0.2280(4) 0.0317 1.0000 Uani . .
N6 N 0.70806(19) 0.79910(13) 0.0340(4) 0.0329 1.0000 Uani . .
N7 N 0.4931(2) 0.80573(12) -0.1104(4) 0.0336 1.0000 Uani . .
N8 N 0.9265(7) 0.6283(3) 0.5965(9) 0.1590 1.0000 Uani . .
N9 N 0.5798(4) 0.6233(2) -0.1936(7) 0.0895 1.0000 Uani . .
O1 O 0.67129(18) 0.63855(11) 0.0881(3) 0.0423 1.0000 Uani . .
O2 O 0.67633(16) 0.70714(10) 0.1033(3) 0.0337 1.0000 Uani . .
O3 O 0.64390(16) 0.74276(10) -0.0699(3) 0.0327 1.0000 Uani . .
O4 O 0.57360(17) 0.71566(11) -0.2519(3) 0.0388 1.0000 Uani . .
O5 O 0.43545(19) 0.67648(12) -0.2081(3) 0.0460 1.0000 Uani . .
O6 O 0.47730(16) 0.73424(10) -0.1026(3) 0.0338 1.0000 Uani . .
S1 S 0.84615(13) 0.58691(6) 0.0977(2) 0.0872 1.0000 Uani . .
S2 S 0.9393(3) 0.5000 0.5680(6) 0.1808 1.0000 Uani S T
S3 S 0.66442(15) 0.58476(6) 0.4888(2) 0.1040 1.0000 Uani . .
S4 S 0.5952(2) 0.5000 -0.0669(5) 0.1218 1.0000 Uani S T
C41 C 0.8378(13) 0.520594(10) 0.827(3) 0.158(11) 0.5000 Uiso D .
C42 C 0.8488(15) 0.5464(9) 0.752(3) 0.162(13) 0.5000 Uiso D .
C43 C 0.7834(11) 0.479726(10) 0.683(2) 0.125(8) 0.5000 Uiso D .
C44 C 0.8275(11) 0.4495(6) 0.682(2) 0.110(8) 0.5000 Uiso D .
C45 C 0.7257(14) 0.518242(10) 0.725(3) 0.182(14) 0.5000 Uiso D .
C46 C 0.7063(18) 0.5458(10) 0.809(3) 0.188(16) 0.5000 Uiso D .
C47 C 0.7746(12) 0.484614(10) 0.890(2) 0.155(11) 0.5000 Uiso D .
C48 C 0.7305(9) 0.4562(6) 0.871(2) 0.089(6) 0.5000 Uiso D .
N10 N 0.7827(4) 0.5000 0.7832(8) 0.069(2) 1.0000 Uiso DS .
O7 O 0.5000 0.6235(3) 0.0000 0.108(3) 1.0000 Uiso S .
O8 O 1.0590(13) 0.5000 0.813(2) 0.162(10) 0.5000 Uiso S .
O9 O 0.4317(15) 0.5000 0.667(3) 0.182(12) 0.5000 Uiso S .
H51 H 0.6448 0.5947 0.0026 0.0988 1.0000 Uiso R .
H53 H 0.7078 0.5915 0.0910 0.0989 1.0000 Uiso R .
H52 H 0.6505 0.5915 0.1347 0.0991 1.0000 Uiso R .
H71 H 0.7360 0.6076 0.2716 0.0601 1.0000 Uiso R .
H81 H 0.7885 0.6346 0.4402 0.0651 1.0000 Uiso R .
H91 H 0.7885 0.6956 0.4546 0.0581 1.0000 Uiso R .
H121 H 0.7477 0.7519 0.3818 0.0402 1.0000 Uiso R .
H131 H 0.7114 0.8035 0.3409 0.0469 1.0000 Uiso R .
H132 H 0.6660 0.8088 0.2183 0.0470 1.0000 Uiso R .
H151 H 0.7722 0.8360 0.0768 0.0450 1.0000 Uiso R .
H152 H 0.7922 0.7981 0.1304 0.0451 1.0000 Uiso R .
H161 H 0.7007 0.8371 -0.0714 0.0413 1.0000 Uiso R .
H181 H 0.6329 0.8450 -0.2492 0.0542 1.0000 Uiso R .
H191 H 0.5659 0.8226 -0.4091 0.0591 1.0000 Uiso R .
H201 H 0.5392 0.7631 -0.4142 0.0561 1.0000 Uiso R .
H231 H 0.5366 0.6748 -0.3422 0.0721 1.0000 Uiso R .
H232 H 0.5649 0.7022 -0.4122 0.0719 1.0000 Uiso R .
H233 H 0.5045 0.7114 -0.3845 0.0719 1.0000 Uiso R .
H242 H 0.8357 0.8416 0.2891 0.0760 1.0000 Uiso R .
H243 H 0.8021 0.8370 0.3847 0.0760 1.0000 Uiso R .
H241 H 0.8217 0.8033 0.3275 0.0760 1.0000 Uiso R .
H251 H 0.7506 0.8818 0.2039 0.0821 1.0000 Uiso R .
H252 H 0.7088 0.8699 0.2801 0.0820 1.0000 Uiso R .
H253 H 0.6878 0.8649 0.1458 0.0821 1.0000 Uiso R .
H262 H 0.4358 0.6247 -0.2235 0.0959 1.0000 Uiso R .
H263 H 0.3765 0.6424 -0.2963 0.0960 1.0000 Uiso R .
H261 H 0.4351 0.6451 -0.3368 0.0960 1.0000 Uiso R .
H281 H 0.3686 0.6891 -0.4155 0.0571 1.0000 Uiso R .
H291 H 0.3544 0.7440 -0.5090 0.0610 1.0000 Uiso R .
H301 H 0.3969 0.7941 -0.4183 0.0553 1.0000 Uiso R .
H331 H 0.4656 0.8210 -0.2639 0.0483 1.0000 Uiso R .
H341 H 0.5285 0.8518 -0.1416 0.0501 1.0000 Uiso R .
H342 H 0.5670 0.8317 -0.0305 0.0500 1.0000 Uiso R .
H361 H 0.5718 0.8950 0.0297 0.0969 1.0000 Uiso R .
H363 H 0.5308 0.9022 0.1114 0.0969 1.0000 Uiso R .
H362 H 0.5736 0.8690 0.1311 0.0971 1.0000 Uiso R .
H372 H 0.9319 0.5984 0.3784 0.2171 1.0000 Uiso R .
H371 H 0.9256 0.5647 0.4487 0.2170 1.0000 Uiso R .
H373 H 0.8695 0.5863 0.3863 0.2170 1.0000 Uiso R .
H411 H 0.8376 0.5314 0.8948 0.1733 0.5000 Uiso R .
H412 H 0.8704 0.5000 0.8423 0.1733 1.0000 Uiso RS .
H421 H 0.8827 0.5578 0.7825 0.1920 0.5000 Uiso R .
H422 H 0.8158 0.5620 0.7366 0.1920 0.5000 Uiso R .
H423 H 0.8486 0.5346 0.6841 0.1920 0.5000 Uiso R .
H451 H 0.6950 0.5000 0.7019 0.2274 1.0000 Uiso RS .
H452 H 0.7300 0.5317 0.6661 0.2274 0.5000 Uiso R .
H461 H 0.6692 0.5578 0.7799 0.2310 0.5000 Uiso R .
H462 H 0.6999 0.5324 0.8748 0.2310 0.5000 Uiso R .
H463 H 0.7348 0.5623 0.8390 0.2310 0.5000 Uiso R .
H471 H 0.7583 0.5000 0.9231 0.1918 1.0000 Uiso RS .
H472 H 0.8108 0.4773 0.9399 0.1918 0.5000 Uiso R .
H481 H 0.7254 0.4488 0.9401 0.1066 0.5000 Uiso R .
H482 H 0.6951 0.4631 0.8219 0.1066 0.5000 Uiso R .
H483 H 0.7476 0.4379 0.8386 0.1066 0.5000 Uiso R .
H432 H 0.7870 0.5000 0.6270 0.1517 1.0000 Uiso RS .
H441 H 0.8209 0.4391 0.6108 0.1355 0.5000 Uiso R .
H442 H 0.8226 0.4329 0.7351 0.1355 0.5000 Uiso R .
H443 H 0.8646 0.4596 0.7044 0.1355 0.5000 Uiso R .
H391 H 0.5862 0.5663 -0.3587 0.2066 1.0000 Uiso R .
H392 H 0.5206 0.5744 -0.3772 0.2066 1.0000 Uiso R .
H393 H 0.5526 0.5503 -0.2795 0.2066 1.0000 Uiso R .
H431 H 0.7468 0.4704 0.6560 0.1496 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 6_565 Mo1 N1 6_565 91.3(2) yes
N3 6_565 Mo1 N1 . 179.2(3) yes
N1 6_565 Mo1 N1 . 89.2(3) yes
N3 6_565 Mo1 N2 . 90.2(3) yes
N1 6_565 Mo1 N2 . 89.2(3) yes
N1 . Mo1 N2 . 89.2(3) yes
N3 6_565 Mo1 N3 . 88.2(3) yes
N1 6_565 Mo1 N3 . 179.2(3) yes
N1 . Mo1 N3 . 91.3(2) yes
N2 . Mo1 N3 . 90.2(3) yes
N3 6_565 Mo1 N4 . 92.1(3) yes
N1 6_565 Mo1 N4 . 88.5(3) yes
N1 . Mo1 N4 . 88.5(3) yes
N2 . Mo1 N4 . 176.8(4) yes
N3 . Mo1 N4 . 92.1(3) yes
N5 . Ni1 N6 . 91.31(19) yes
N5 . Ni1 O2 . 92.75(18) yes
N6 . Ni1 O2 . 169.24(18) yes
N5 . Ni1 O3 . 168.09(17) yes
N6 . Ni1 O3 . 94.44(18) yes
O2 . Ni1 O3 . 83.46(16) yes
N7 5_655 Ni2 O6 5_655 94.68(18) yes
N7 5_655 Ni2 N7 . 90.1(3) yes
O6 5_655 Ni2 N7 . 167.21(18) yes
N7 5_655 Ni2 O6 . 167.21(18) yes
O6 5_655 Ni2 O6 . 83.1(2) yes
N7 . Ni2 O6 . 94.68(18) yes
N1 . C1 S1 . 179.5(6) yes
N2 . C2 S2 . 179.5(17) yes
N3 . C3 S3 . 178.0(9) yes
N4 . C4 S4 . 178.5(12) yes
O1 . C5 H51 . 108.9 no
O1 . C5 H53 . 108.9 no
H51 . C5 H53 . 109.9 no
O1 . C5 H52 . 109.2 no
H51 . C5 H52 . 110.5 no
H53 . C5 H52 . 109.4 no
C7 . C6 C11 . 120.9(6) yes
C7 . C6 O1 . 125.4(6) yes
C11 . C6 O1 . 113.7(5) yes
C6 . C7 C8 . 121.3(7) yes
C6 . C7 H71 . 119.1 no
C8 . C7 H71 . 119.6 no
C7 . C8 C9 . 118.9(6) yes
C7 . C8 H81 . 120.0 no
C9 . C8 H81 . 121.1 no
C8 . C9 C10 . 121.3(6) yes
C8 . C9 H91 . 119.7 no
C10 . C9 H91 . 119.0 no
C9 . C10 C11 . 120.6(6) yes
C9 . C10 C12 . 120.2(5) yes
C11 . C10 C12 . 119.0(5) yes
C6 . C11 C10 . 116.9(5) yes
C6 . C11 O2 . 118.5(5) yes
C10 . C11 O2 . 124.5(5) yes
C10 . C12 N5 . 126.1(5) yes
C10 . C12 H121 . 116.7 no
N5 . C12 H121 . 117.3 no
C14 . C13 N5 . 112.5(4) yes
C14 . C13 H131 . 109.8 no
N5 . C13 H131 . 109.4 no
C14 . C13 H132 . 107.8 no
N5 . C13 H132 . 107.7 no
H131 . C13 H132 . 109.5 no
C13 . C14 C15 . 110.1(5) yes
C13 . C14 C24 . 108.9(5) yes
C15 . C14 C24 . 107.9(5) yes
C13 . C14 C25 . 108.4(5) yes
C15 . C14 C25 . 111.3(5) yes
C24 . C14 C25 . 110.3(5) yes
C14 . C15 N6 . 113.3(4) yes
C14 . C15 H151 . 108.1 no
N6 . C15 H151 . 108.9 no
C14 . C15 H152 . 108.8 no
N6 . C15 H152 . 108.5 no
H151 . C15 H152 . 109.1 no
C17 . C16 N6 . 126.7(5) yes
C17 . C16 H161 . 116.5 no
N6 . C16 H161 . 116.7 no
C16 . C17 C18 . 119.2(6) yes
C16 . C17 C22 . 119.9(5) yes
C18 . C17 C22 . 120.7(5) yes
C17 . C18 C19 . 120.9(6) yes
C17 . C18 H181 . 118.7 no
C19 . C18 H181 . 120.4 no
C18 . C19 C20 . 119.5(6) yes
C18 . C19 H191 . 120.3 no
C20 . C19 H191 . 120.2 no
C19 . C20 C21 . 121.2(6) yes
C19 . C20 H201 . 120.3 no
C21 . C20 H201 . 118.5 no
C20 . C21 C22 . 120.8(6) yes
C20 . C21 O4 . 125.5(5) yes
C22 . C21 O4 . 113.7(5) yes
C21 . C22 C17 . 116.8(5) yes
C21 . C22 O3 . 118.8(5) yes
C17 . C22 O3 . 124.3(5) yes
O4 . C23 H231 . 108.3 no
O4 . C23 H232 . 110.3 no
H231 . C23 H232 . 110.3 no
O4 . C23 H233 . 109.1 no
H231 . C23 H233 . 109.6 no
H232 . C23 H233 . 109.1 no
C14 . C24 H242 . 109.0 no
C14 . C24 H243 . 109.6 no
H242 . C24 H243 . 110.2 no
C14 . C24 H241 . 109.0 no
H242 . C24 H241 . 109.6 no
H243 . C24 H241 . 109.4 no
C14 . C25 H251 . 109.7 no
C14 . C25 H252 . 109.3 no
H251 . C25 H252 . 109.3 no
C14 . C25 H253 . 108.9 no
H251 . C25 H253 . 109.8 no
H252 . C25 H253 . 109.8 no
O5 . C26 H262 . 108.9 no
O5 . C26 H263 . 109.7 no
H262 . C26 H263 . 110.1 no
O5 . C26 H261 . 108.7 no
H262 . C26 H261 . 110.0 no
H263 . C26 H261 . 109.3 no
C28 . C27 C32 . 120.6(6) yes
C28 . C27 O5 . 125.0(6) yes
C32 . C27 O5 . 114.4(5) yes
C27 . C28 C29 . 120.3(6) yes
C27 . C28 H281 . 119.5 no
C29 . C28 H281 . 120.2 no
C28 . C29 C30 . 120.1(6) yes
C28 . C29 H291 . 120.1 no
C30 . C29 H291 . 119.8 no
C29 . C30 C31 . 120.1(6) yes
C29 . C30 H301 . 119.8 no
C31 . C30 H301 . 120.1 no
C30 . C31 C32 . 121.5(6) yes
C30 . C31 C33 . 117.8(6) yes
C32 . C31 C33 . 120.4(5) yes
C27 . C32 C31 . 117.3(5) yes
C27 . C32 O6 . 117.3(5) yes
C31 . C32 O6 . 125.4(5) yes
C31 . C33 N7 . 125.9(5) yes
C31 . C33 H331 . 117.0 no
N7 . C33 H331 . 117.1 no
C35 . C34 N7 . 113.1(4) yes
C35 . C34 H341 . 108.4 no
N7 . C34 H341 . 108.8 no
C35 . C34 H342 . 108.3 no
N7 . C34 H342 . 108.5 no
H341 . C34 H342 . 109.7 no
C34 . C35 C34 5_655 108.5(7) yes
C34 . C35 C36 5_655 109.3(4) yes
C34 5_655 C35 C36 5_655 108.8(4) yes
C34 . C35 C36 . 108.8(4) yes
C34 5_655 C35 C36 . 109.3(4) yes
C36 5_655 C35 C36 . 112.1(9) yes
C35 . C36 H361 . 109.5 no
C35 . C36 H363 . 108.6 no
H361 . C36 H363 . 111.1 no
C35 . C36 H362 . 108.0 no
H361 . C36 H362 . 109.1 no
H363 . C36 H362 . 110.5 no
C38 . C37 H372 . 109.3 no
C38 . C37 H371 . 111.2 no
H372 . C37 H371 . 107.9 no
C38 . C37 H373 . 111.9 no
H372 . C37 H373 . 108.1 no
H371 . C37 H373 . 108.2 no
C37 . C38 N8 . 174.7(15) yes
C40 . C39 H391 . 109.7 no
C40 . C39 H392 . 109.1 no
H391 . C39 H392 . 109.5 no
C40 . C39 H393 . 109.5 no
H391 . C39 H393 . 109.5 no
H392 . C39 H393 . 109.5 no
C39 . C40 N9 . 177.1(12) yes
Mo1 . N1 C1 . 176.1(5) yes
Mo1 . N2 C2 . 168.6(13) yes
Mo1 . N3 C3 . 174.7(6) yes
Mo1 . N4 C4 . 170.7(10) yes
C13 . N5 C12 . 118.4(5) yes
C13 . N5 Ni1 . 115.4(4) yes
C12 . N5 Ni1 . 125.8(4) yes
C15 . N6 C16 . 118.2(5) yes
C15 . N6 Ni1 . 116.0(4) yes
C16 . N6 Ni1 . 125.1(4) yes
C34 . N7 C33 . 119.1(5) yes
C34 . N7 Ni2 . 115.9(4) yes
C33 . N7 Ni2 . 124.6(4) yes
C5 . O1 C6 . 116.7(5) yes
C11 . O2 Ni1 . 125.3(4) yes
C22 . O3 Ni1 . 127.1(3) yes
C23 . O4 C21 . 115.9(5) yes
C26 . O5 C27 . 116.1(5) yes
C32 . O6 Ni2 . 124.2(4) yes
C42 . C41 N10 . 115(2) yes
C42 . C41 H411 . 109.1 no
N10 . C41 H411 . 110.0 no
C42 . C41 H412 . 111.5 no
N10 . C41 H412 . 101.5 no
H411 . C41 H412 . 109.6 no
C41 . C42 H421 . 110.7 no
C41 . C42 H422 . 105.5 no
H421 . C42 H422 . 111.9 no
C41 . C42 H423 . 106.8 no
H421 . C42 H423 . 113.1 no
H422 . C42 H423 . 108.3 no
C43 6_565 C43 C45 6_565 87.22(7) yes
C43 6_565 C43 H452 6_565 109.5 no
C43 6_565 C43 C44 . 137.6(12) yes
C45 6_565 C43 C44 . 132.5(13) yes
H452 6_565 C43 C44 . 112.4 no
C43 6_565 C43 N10 . 58.2(5) yes
C45 6_565 C43 N10 . 59.4(12) yes
H452 6_565 C43 N10 . 94.5 no
C44 . C43 N10 . 123.6(19) yes
C45 6_565 C43 H432 . 114.2 no
H452 6_565 C43 H432 . 112.9 no
C44 . C43 H432 . 111.3 no
N10 . C43 H432 . 100.9 no
C43 6_565 C43 H431 . 112.9 no
C44 . C43 H431 . 106.6 no
N10 . C43 H431 . 106.6 no
H432 . C43 H431 . 106.7 no
C43 . C44 H441 . 111.9 no
C43 . C44 H442 . 106.7 no
H441 . C44 H442 . 110.1 no
C43 . C44 H443 . 106.3 no
H441 . C44 H443 . 110.7 no
H442 . C44 H443 . 111.1 no
C43 6_565 C45 C45 6_565 92.78(7) yes
H431 6_565 C45 C45 6_565 111.5 no
C43 6_565 C45 C46 . 126(2) yes
H431 6_565 C45 C46 . 118.0 no
C45 6_565 C45 C46 . 130.3(16) yes
C43 6_565 C45 N10 . 56.0(13) yes
H431 6_565 C45 N10 . 90.6 no
C45 6_565 C45 N10 . 62.8(5) yes
C46 . C45 N10 . 111(2) yes
C43 6_565 C45 H451 . 124.6 no
H431 6_565 C45 H451 . 117.9 no
C46 . C45 H451 . 109.0 no
N10 . C45 H451 . 108.0 no
C43 6_565 C45 H452 . 54.8 no
C45 6_565 C45 H452 . 123.9 no
C46 . C45 H452 . 104.8 no
N10 . C45 H452 . 110.7 no
H451 . C45 H452 . 113.0 no
H483 6_565 C46 C45 . 101.1 no
H483 6_565 C46 C48 6_565 55.0 no
C45 . C46 C48 6_565 106(4) yes
H483 6_565 C46 H461 . 118.8 no
C45 . C46 H461 . 117.1 no
C48 6_565 C46 H461 . 135.9 no
H483 6_565 C46 H462 . 108.7 no
C45 . C46 H462 . 108.5 no
C48 6_565 C46 H462 . 54.8 no
H461 . C46 H462 . 102.3 no
C45 . C46 H463 . 113.3 no
C48 6_565 C46 H463 . 56.0 no
H461 . C46 H463 . 108.8 no
H462 . C46 H463 . 105.8 no
C47 6_565 C47 C48 . 137.0(12) yes
C47 6_565 C47 N10 . 67.1(4) yes
C48 . C47 N10 . 113.3(19) yes
C47 6_565 C47 H471 . 47.3 no
C48 . C47 H471 . 100.6 no
N10 . C47 H471 . 109.4 no
C47 6_565 C47 H472 . 106.9 no
C48 . C47 H472 . 111.5 no
N10 . C47 H472 . 111.9 no
H471 . C47 H472 . 109.4 no
C47 . C48 C46 6_565 120(4) yes
C47 . C48 H481 . 109.4 no
C46 6_565 C48 H481 . 125.9 no
C47 . C48 H482 . 112.0 no
H481 . C48 H482 . 111.0 no
C47 . C48 H483 . 103.9 no
C46 6_565 C48 H483 . 79.3 no
H481 . C48 H483 . 109.6 no
H482 . C48 H483 . 110.7 no
C45 . N10 C45 6_565 54.4(10) yes
C45 . N10 C47 . 106.4(17) yes
C45 6_565 N10 C47 . 85.8(16) yes
C45 . N10 C47 6_565 85.8(16) yes
C45 6_565 N10 C47 6_565 106.4(17) yes
C45 . N10 C41 6_565 172.8(16) yes
C45 6_565 N10 C41 6_565 120.8(8) yes
C47 . N10 C41 6_565 77.6(15) yes
C47 6_565 N10 C41 6_565 101.2(16) yes
C45 . N10 C41 . 120.8(8) yes
C45 6_565 N10 C41 . 172.8(16) yes
C47 . N10 C41 . 101.2(16) yes
C47 6_565 N10 C41 . 77.6(15) yes
C41 6_565 N10 C41 . 63.2(11) yes
C45 . N10 C43 . 93.0(14) yes
C45 6_565 N10 C43 . 64.6(14) yes
C47 . N10 C43 . 124.8(6) yes
C47 6_565 N10 C43 . 169.1(11) yes
C41 6_565 N10 C43 . 79.8(14) yes
C45 . N10 C43 6_565 64.6(14) yes
C45 6_565 N10 C43 6_565 93.0(14) yes
C47 . N10 C43 6_565 169.1(11) yes
C47 6_565 N10 C43 6_565 124.8(6) yes
C41 6_565 N10 C43 6_565 112.0(16) yes
C41 . N10 C43 . 112.0(16) yes
C41 . N10 C43 6_565 79.8(14) yes
C43 . N10 C43 6_565 63.6(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 N3 6_565 2.074(6) yes
Mo1 N1 6_565 2.071(6) yes
Mo1 N1 . 2.071(6) yes
Mo1 N2 . 2.012(15) yes
Mo1 N3 . 2.074(6) yes
Mo1 N4 . 2.099(14) yes
Ni1 N5 . 1.848(4) yes
Ni1 N6 . 1.851(5) yes
Ni1 O2 . 1.833(4) yes
Ni1 O3 . 1.824(3) yes
Ni2 N7 5_655 1.848(4) yes
Ni2 O6 5_655 1.835(4) yes
Ni2 N7 . 1.848(4) yes
Ni2 O6 . 1.835(4) yes
C1 N1 . 1.151(8) yes
C1 S1 . 1.598(7) yes
C2 N2 . 1.13(2) yes
C2 S2 . 1.64(2) yes
C3 N3 . 1.143(9) yes
C3 S3 . 1.610(8) yes
C4 N4 . 1.132(16) yes
C4 S4 . 1.621(17) yes
C5 O1 . 1.416(8) yes
C5 H51 . 0.963 no
C5 H53 . 0.961 no
C5 H52 . 0.959 no
C6 C7 . 1.353(8) yes
C6 C11 . 1.413(8) yes
C6 O1 . 1.354(7) yes
C7 C8 . 1.394(10) yes
C7 H71 . 0.930 no
C8 C9 . 1.348(10) yes
C8 H81 . 0.929 no
C9 C10 . 1.391(8) yes
C9 H91 . 0.937 no
C10 C11 . 1.400(8) yes
C10 C12 . 1.418(9) yes
C11 O2 . 1.293(6) yes
C12 N5 . 1.264(7) yes
C12 H121 . 0.936 no
C13 C14 . 1.519(8) yes
C13 N5 . 1.452(7) yes
C13 H131 . 0.977 no
C13 H132 . 0.972 no
C14 C15 . 1.508(8) yes
C14 C24 . 1.516(8) yes
C14 C25 . 1.510(9) yes
C15 N6 . 1.466(7) yes
C15 H151 . 0.967 no
C15 H152 . 0.973 no
C16 C17 . 1.418(8) yes
C16 N6 . 1.272(7) yes
C16 H161 . 0.940 no
C17 C18 . 1.383(8) yes
C17 C22 . 1.403(8) yes
C18 C19 . 1.356(9) yes
C18 H181 . 0.936 no
C19 C20 . 1.370(10) yes
C19 H191 . 0.934 no
C20 C21 . 1.365(8) yes
C20 H201 . 0.935 no
C21 C22 . 1.408(7) yes
C21 O4 . 1.361(7) yes
C22 O3 . 1.294(6) yes
C23 O4 . 1.413(7) yes
C23 H231 . 0.965 no
C23 H232 . 0.967 no
C23 H233 . 0.968 no
C24 H242 . 0.963 no
C24 H243 . 0.961 no
C24 H241 . 0.960 no
C25 H251 . 0.965 no
C25 H252 . 0.972 no
C25 H253 . 0.964 no
C26 O5 . 1.418(8) yes
C26 H262 . 0.954 no
C26 H263 . 0.969 no
C26 H261 . 0.965 no
C27 C28 . 1.367(8) yes
C27 C32 . 1.408(8) yes
C27 O5 . 1.362(8) yes
C28 C29 . 1.393(10) yes
C28 H281 . 0.936 no
C29 C30 . 1.338(10) yes
C29 H291 . 0.928 no
C30 C31 . 1.395(8) yes
C30 H301 . 0.941 no
C31 C32 . 1.377(8) yes
C31 C33 . 1.418(9) yes
C32 O6 . 1.302(6) yes
C33 N7 . 1.278(7) yes
C33 H331 . 0.928 no
C34 C35 . 1.513(7) yes
C34 N7 . 1.453(7) yes
C34 H341 . 0.975 no
C34 H342 . 0.978 no
C35 C36 5_655 1.509(9) yes
C35 C36 . 1.509(9) yes
C36 H361 . 0.959 no
C36 H363 . 0.955 no
C36 H362 . 0.958 no
C37 C38 . 1.411(16) yes
C37 H372 . 0.962 no
C37 H371 . 0.959 no
C37 H373 . 0.957 no
C38 N8 . 1.075(13) yes
C39 C40 . 1.422(17) yes
C39 H391 . 0.930 no
C39 H392 . 0.930 no
C39 H393 . 0.930 no
C40 N9 . 1.076(11) yes
C41 C42 . 1.40(3) yes
C41 N10 . 1.47(2) yes
C41 H411 . 0.921 no
C41 H412 . 1.065 no
C42 H421 . 0.889 no
C42 H422 . 0.943 no
C42 H423 . 0.931 no
C43 C43 6_565 1.5186(8) yes
C43 C45 6_565 1.57(4) yes
C43 H452 6_565 1.282 no
C43 C44 . 1.53(2) yes
C43 N10 . 1.44(2) yes
C43 H432 . 1.037 no
C43 H431 . 0.900 no
C44 H441 . 0.929 no
C44 H442 . 0.925 no
C44 H443 . 0.918 no
C45 H431 6_565 1.164 no
C45 C45 6_565 1.3664(8) yes
C45 C46 . 1.60(3) yes
C45 N10 . 1.49(3) yes
C45 H451 . 0.975 no
C45 H452 . 0.905 no
C46 H483 6_565 1.117 no
C46 C48 6_565 0.81(4) yes
C46 H461 . 0.957 no
C46 H462 . 0.993 no
C46 H463 . 0.911 no
C47 C47 6_565 1.1525(8) yes
C47 C48 . 1.45(2) yes
C47 N10 . 1.48(2) yes
C47 H471 . 0.850 no
C47 H472 . 0.939 no
C48 H481 . 0.927 no
C48 H482 . 0.915 no
C48 H483 . 0.932 no
H452 H431 6_565 0.448 no
H462 H482 6_565 0.645 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H152 O3 4_665 151 0.97 2.39 3.270(7) yes
C33 . H331 N8 8_464 160 0.93 2.55 3.434(15) yes
C47 6_565 H471 C48 . 128 0.85 1.81 2.428(15) yes
C47 . H471 C48 6_565 128 0.85 1.81 2.428(15) yes
C43 . H432 C44 6_565 123 1.04 2.14 2.843(15) yes
C43 6_565 H432 C44 . 123 1.04 2.14 2.843(15) yes
C45 6_565 H431 C44 . 127 1.16 1.99 2.838(15) yes
