#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:10:51 +0200 (dom 07 de ago de 2016) $
#$Revision: 185178 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/54/7225444.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_7225444
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Coles, Simon J.'
'Crespo Alonso, Miriam'
'Coles (née Huth), Susanne L.'
'Davies, Robert P.'
'Hursthouse, Michael B.'
'Isaia, Francesco'
'Lai, Romina'
'Lippolis, Vito'
_publ_section_title
;
 Coordination polymers and polygons using di-pyridyl-thiadiazole spacers
 and substituted phosphorodithioato NiIIcomplexes: potential and
 limitations for inorganic crystal engineering
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5620
_journal_paper_doi               10.1039/C6CE00991C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H56 N8 Ni2 O8 P4 S10'
_chemical_formula_weight         1338.83
_chemical_name_systematic
;
2007slh1465/ssg1554/208
;
_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
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.40(3)
_cell_angle_beta                 103.02(3)
_cell_angle_gamma                101.92(3)
_cell_formula_units_Z            2
_cell_length_a                   11.728(2)
_cell_length_b                   14.435(3)
_cell_length_c                   18.657(4)
_cell_measurement_reflns_used    6204
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.28
_cell_volume                     2862.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6893
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25481
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.191
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1059P)²+17.9696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                9150
_reflns_number_total             12921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00991c2.cif
_cod_data_source_block           2007slh1465
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225443--7225450.cif.
;
_cod_original_cell_volume        2862.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225444
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
C1 C 0.0906(10) 0.6176(11) -0.1759(7) 0.095(4) Uani 1 1 d DU
H1A H 0.1218 0.5649 -0.2033 0.114 Uiso 1 1 calc R
H1B H 0.1316 0.6808 -0.1826 0.114 Uiso 1 1 calc R
C2 C -0.0508(10) 0.5922(10) -0.2173(7) 0.083(3) Uani 1 1 d DU
H2A H -0.0909 0.5239 -0.2208 0.124 Uiso 1 1 calc R
H2B H -0.0631 0.5984 -0.2695 0.124 Uiso 1 1 calc R
H2C H -0.0857 0.6386 -0.1873 0.124 Uiso 1 1 calc R
C3 C 0.2104(18) 0.5722(13) 0.0519(11) 0.142(7) Uani 1 1 d DU
H3A H 0.2882 0.5681 0.0835 0.171 Uiso 1 1 calc R
H3B H 0.1704 0.5089 0.0093 0.171 Uiso 1 1 calc R
C4 C 0.1271(14) 0.5994(12) 0.1008(9) 0.106(5) Uani 1 1 d DU
H4A H 0.0735 0.6336 0.0761 0.159 Uiso 1 1 calc R
H4B H 0.1765 0.6435 0.1524 0.159 Uiso 1 1 calc R
H4C H 0.0775 0.5387 0.1053 0.159 Uiso 1 1 calc R
C5 C 0.9880(10) 0.8095(11) -0.0270(8) 0.103(4) Uani 1 1 d DU
H5A H 1.0058 0.8179 -0.0748 0.124 Uiso 1 1 calc R
H5B H 0.9742 0.7383 -0.0304 0.124 Uiso 1 1 calc R
C6 C 1.0958(10) 0.8743(9) 0.0446(7) 0.080(3) Uani 1 1 d DU
H6A H 1.1261 0.9396 0.0386 0.120 Uiso 1 1 calc R
H6B H 1.1612 0.8416 0.0496 0.120 Uiso 1 1 calc R
H6C H 1.0683 0.8829 0.0911 0.120 Uiso 1 1 calc R
C7 C 0.7670(19) 0.8656(11) -0.1900(8) 0.139(7) Uani 1 1 d DU
H7A H 0.8308 0.9273 -0.1567 0.167 Uiso 1 1 calc R
H7B H 0.6868 0.8794 -0.1962 0.167 Uiso 1 1 calc R
C8 C 0.7886(10) 0.8318(8) -0.2691(6) 0.069(3) Uani 1 1 d DU
H8A H 0.8564 0.8015 -0.2645 0.103 Uiso 1 1 calc R
H8B H 0.8086 0.8893 -0.2875 0.103 Uiso 1 1 calc R
H8C H 0.7148 0.7828 -0.3060 0.103 Uiso 1 1 calc R
C9 C 0.5701(6) 0.8273(5) 0.1095(4) 0.0306(14) Uani 1 1 d .
H9 H 0.5573 0.8819 0.0922 0.037 Uiso 1 1 calc R
C10 C 0.5995(6) 0.8396(5) 0.1884(4) 0.0300(14) Uani 1 1 d .
C11 C 0.6173(6) 0.7595(5) 0.2138(4) 0.0319(14) Uani 1 1 d .
H11 H 0.6380 0.7660 0.2674 0.038 Uiso 1 1 calc R
C12 C 0.6042(6) 0.6709(5) 0.1598(4) 0.0339(15) Uani 1 1 d .
H12 H 0.6160 0.6151 0.1757 0.041 Uiso 1 1 calc R
C13 C 0.5738(6) 0.6633(5) 0.0821(4) 0.0336(15) Uani 1 1 d .
H13 H 0.5630 0.6010 0.0452 0.040 Uiso 1 1 calc R
C14 C 0.6127(6) 0.9375(5) 0.2414(3) 0.0278(13) Uani 1 1 d .
C15 C 0.6083(6) 1.0931(5) 0.2793(4) 0.0271(13) Uani 1 1 d .
C16 C 0.5670(6) 1.1949(5) 0.1940(4) 0.0258(13) Uani 1 1 d .
H16 H 0.5627 1.1396 0.1523 0.031 Uiso 1 1 calc R
C17 C 0.5911(6) 1.1858(5) 0.2685(4) 0.0273(13) Uani 1 1 d .
C18 C 0.5957(7) 1.2680(5) 0.3284(4) 0.0336(15) Uani 1 1 d .
H18 H 0.6087 1.2646 0.3797 0.040 Uiso 1 1 calc R
C19 C 0.5814(7) 1.3534(5) 0.3131(4) 0.0354(15) Uani 1 1 d .
H19 H 0.5875 1.4105 0.3540 0.042 Uiso 1 1 calc R
C20 C 0.5577(6) 1.3563(5) 0.2372(4) 0.0299(14) Uani 1 1 d .
H20 H 0.5470 1.4155 0.2267 0.036 Uiso 1 1 calc R
N1 N 0.5590(6) 0.7405(4) 0.0568(3) 0.0334(13) Uani 1 1 d .
N2 N 0.5939(5) 1.0132(4) 0.2173(3) 0.0275(11) Uani 1 1 d .
N3 N 0.6397(4) 1.0731(4) 0.3552(3) 0.0206(10) Uani 1 1 d U
N4 N 0.5499(5) 1.2768(4) 0.1787(3) 0.0298(12) Uani 1 1 d .
O1 O 0.1254(12) 0.6270(9) -0.0981(7) 0.133(4) Uani 1 1 d DU
O2 O 0.2270(13) 0.6537(9) 0.0246(8) 0.142(4) Uani 1 1 d DU
O3 O 0.8851(6) 0.8403(7) -0.0189(4) 0.087(3) Uani 1 1 d DU
O4 O 0.7706(10) 0.7899(7) -0.1561(4) 0.098(3) Uani 1 1 d DU
P1 P 0.2512(3) 0.6582(2) -0.0604(2) 0.0633(7) Uani 1 1 d .
P2 P 0.7535(2) 0.7922(2) -0.07437(12) 0.0515(6) Uani 1 1 d .
S1 S 0.33627(19) 0.79909(15) -0.04002(10) 0.0389(4) Uani 1 1 d .
S2 S 0.34956(18) 0.56838(14) -0.09077(11) 0.0373(4) Uani 1 1 d .
S3 S 0.6629(2) 0.88629(15) -0.03672(11) 0.0486(5) Uani 1 1 d .
S4 S 0.6759(2) 0.65461(17) -0.08097(14) 0.0494(5) Uani 1 1 d .
S5 S 0.6519(2) 0.96999(17) 0.34056(12) 0.0468(5) Uani 1 1 d .
Ni1 Ni 0.50499(8) 0.72745(6) -0.06184(5) 0.0299(2) Uani 1 1 d .
C21 C 1.2378(7) 0.3797(6) 0.4754(4) 0.0404(17) Uani 1 1 d DU
H21A H 1.1610 0.3979 0.4757 0.048 Uiso 1 1 calc R
H21B H 1.2173 0.3076 0.4477 0.048 Uiso 1 1 calc R
C22 C 1.3092(10) 0.4399(8) 0.4353(6) 0.071(3) Uani 1 1 d DU
H22A H 1.3377 0.5102 0.4666 0.107 Uiso 1 1 calc R
H22B H 1.2565 0.4329 0.3843 0.107 Uiso 1 1 calc R
H22C H 1.3794 0.4152 0.4292 0.107 Uiso 1 1 calc R
C23 C 1.5002(6) 0.3616(6) 0.6613(4) 0.0386(16) Uani 1 1 d DU
H23A H 1.5112 0.3780 0.6144 0.046 Uiso 1 1 calc R
H23B H 1.4890 0.2893 0.6519 0.046 Uiso 1 1 calc R
C24 C 1.6098(8) 0.4208(8) 0.7306(5) 0.062(2) Uani 1 1 d DU
H24A H 1.6257 0.4917 0.7354 0.093 Uiso 1 1 calc R
H24B H 1.6812 0.3985 0.7236 0.093 Uiso 1 1 calc R
H24C H 1.5934 0.4102 0.7776 0.093 Uiso 1 1 calc R
C25 C 0.5251(10) 0.1153(9) 0.5128(8) 0.099(4) Uani 1 1 d DU
H25A H 0.4931 0.0980 0.5540 0.119 Uiso 1 1 calc R
H25B H 0.5475 0.0578 0.4839 0.119 Uiso 1 1 calc R
C26 C 0.4344(8) 0.1464(7) 0.4598(5) 0.054(2) Uani 1 1 d DU
H26A H 0.4161 0.2047 0.4896 0.081 Uiso 1 1 calc R
H26B H 0.3593 0.0915 0.4354 0.081 Uiso 1 1 calc R
H26C H 0.4684 0.1631 0.4197 0.081 Uiso 1 1 calc R
C27 C 0.7617(11) 0.1252(10) 0.7164(7) 0.084(3) Uani 1 1 d DU
H27A H 0.8335 0.1820 0.7481 0.101 Uiso 1 1 calc R
H27B H 0.7914 0.0698 0.6914 0.101 Uiso 1 1 calc R
C28 C 0.6879(15) 0.0917(13) 0.7692(9) 0.116(5) Uani 1 1 d DU
H28A H 0.6337 0.1340 0.7780 0.174 Uiso 1 1 calc R
H28B H 0.7441 0.0978 0.8189 0.174 Uiso 1 1 calc R
H28C H 0.6393 0.0222 0.7442 0.174 Uiso 1 1 calc R
C29 C 0.9464(6) 0.2164(5) 0.4377(4) 0.0292(14) Uani 1 1 d .
H29 H 0.9653 0.1565 0.4412 0.035 Uiso 1 1 calc R
C30 C 0.9125(6) 0.2290(5) 0.3647(4) 0.0343(15) Uani 1 1 d .
C31 C 0.8851(6) 0.3171(6) 0.3598(4) 0.0388(17) Uani 1 1 d .
H31 H 0.8629 0.3287 0.3113 0.047 Uiso 1 1 calc R
C32 C 0.8910(7) 0.3868(6) 0.4271(5) 0.045(2) Uani 1 1 d .
H32 H 0.8721 0.4472 0.4253 0.055 Uiso 1 1 calc R
C33 C 0.9241(6) 0.3691(6) 0.4968(5) 0.0392(17) Uani 1 1 d .
H33 H 0.9266 0.4178 0.5424 0.047 Uiso 1 1 calc R
C34 C 0.9021(6) 0.1484(5) 0.2964(4) 0.0325(15) Uani 1 1 d .
C35 C 0.8981(6) -0.0025(6) 0.2350(4) 0.0329(15) Uani 1 1 d .
C36 C 0.9301(6) -0.1366(5) 0.2902(4) 0.0315(14) Uani 1 1 d .
H36 H 0.9446 -0.0899 0.3395 0.038 Uiso 1 1 calc R
C37 C 0.9035(6) -0.1061(6) 0.2245(4) 0.0330(15) Uani 1 1 d .
C38 C 0.8802(7) -0.1751(6) 0.1523(4) 0.0424(18) Uani 1 1 d .
H38 H 0.8618 -0.1567 0.1064 0.051 Uiso 1 1 calc R
C39 C 0.8844(7) -0.2715(6) 0.1489(4) 0.0396(17) Uani 1 1 d .
H39 H 0.8682 -0.3205 0.1004 0.048 Uiso 1 1 calc R
C40 C 0.9125(6) -0.2953(6) 0.2167(4) 0.0387(17) Uani 1 1 d .
H40 H 0.9154 -0.3614 0.2140 0.046 Uiso 1 1 calc R
N5 N 0.9531(5) 0.2848(4) 0.5027(3) 0.0330(13) Uani 1 1 d .
N6 N 0.9168(5) 0.0593(4) 0.3041(3) 0.0303(12) Uani 1 1 d .
N7 N 0.8738(5) 0.1503(4) 0.2146(4) 0.0343(13) Uani 1 1 d U
N8 N 0.9361(5) -0.2282(4) 0.2868(3) 0.0315(12) Uani 1 1 d .
O5 O 1.3122(5) 0.4015(4) 0.5528(3) 0.0366(11) Uani 1 1 d D
O6 O 1.3962(4) 0.3892(4) 0.6798(3) 0.0314(10) Uani 1 1 d D
O7 O 0.6240(7) 0.2007(6) 0.5433(6) 0.099(3) Uani 1 1 d D
O8 O 0.6906(8) 0.1531(7) 0.6599(5) 0.106(3) Uani 1 1 d D
P5 P 1.26771(16) 0.35601(13) 0.61486(10) 0.0289(4) Uani 1 1 d .
P6 P 0.7510(2) 0.1883(2) 0.60592(15) 0.0700(9) Uani 1 1 d .
S11 S 1.19048(15) 0.21060(12) 0.57210(9) 0.0293(3) Uani 1 1 d .
S12 S 1.16163(16) 0.42579(13) 0.66208(10) 0.0331(4) Uani 1 1 d .
S13 S 0.85133(19) 0.32668(19) 0.65326(13) 0.0534(6) Uani 1 1 d .
S14 S 0.83885(17) 0.10219(15) 0.55453(10) 0.0387(4) Uani 1 1 d .
S15 S 0.8613(2) 0.0515(2) 0.16462(12) 0.0569(6) Uani 1 1 d .
Ni2 Ni 1.00993(8) 0.26181(6) 0.60979(5) 0.0290(2) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 C1 C2 117.2(11) . .
O1 C1 H1A 108.0 . .
C2 C1 H1A 108.0 . .
O1 C1 H1B 108.0 . .
C2 C1 H1B 108.0 . .
H1A C1 H1B 107.2 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O2 C3 C4 99.2(12) . .
O2 C3 H3A 111.9 . .
C4 C3 H3A 111.9 . .
O2 C3 H3B 111.9 . .
C4 C3 H3B 111.9 . .
H3A C3 H3B 109.6 . .
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 . .
O3 C5 C6 107.6(10) . .
O3 C5 H5A 110.2 . .
C6 C5 H5A 110.2 . .
O3 C5 H5B 110.2 . .
C6 C5 H5B 110.2 . .
H5A C5 H5B 108.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O4 C7 C8 108.5(10) . .
O4 C7 H7A 110.0 . .
C8 C7 H7A 110.0 . .
O4 C7 H7B 110.0 . .
C8 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 122.2(6) . .
N1 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 118.9(6) . .
C11 C10 C14 122.9(6) . .
C9 C10 C14 118.2(6) . .
C12 C11 C10 118.6(6) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C13 119.6(7) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
N1 C13 C12 122.4(7) . .
N1 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
N2 C14 C10 122.9(6) . .
N2 C14 S5 111.1(5) . .
C10 C14 S5 126.0(5) . .
N2 C15 C17 120.6(6) . .
N2 C15 N3 113.6(5) . .
C17 C15 N3 125.7(5) . .
N4 C16 C17 123.3(6) . .
N4 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C18 C17 C16 117.0(6) . .
C18 C17 C15 123.8(6) . .
C16 C17 C15 119.2(6) . .
C19 C18 C17 119.8(7) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 119.6(6) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N4 C20 C19 121.2(7) . .
N4 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C13 N1 C9 118.1(6) . .
C13 N1 Ni1 122.5(5) . .
C9 N1 Ni1 119.1(4) . .
C14 N2 C15 109.6(5) . .
S5 N3 C15 108.3(4) . .
C16 N4 C20 119.1(6) . .
C16 N4 Ni1 118.4(4) . 2_675
C20 N4 Ni1 122.2(5) . 2_675
C1 O1 P1 116.7(10) . .
C3 O2 P1 128.0(10) . .
C5 O3 P2 126.1(8) . .
C7 O4 P2 126.2(8) . .
O1 P1 O2 91.6(7) . .
O1 P1 S2 118.1(6) . .
O2 P1 S2 110.2(4) . .
O1 P1 S1 117.1(5) . .
O2 P1 S1 104.1(5) . .
S2 P1 S1 112.41(15) . .
O3 P2 O4 103.1(5) . .
O3 P2 S4 116.4(4) . .
O4 P2 S4 107.1(4) . .
O3 P2 S3 103.5(4) . .
O4 P2 S3 114.0(4) . .
S4 P2 S3 112.53(15) . .
P1 S1 Ni1 82.06(10) . .
P1 S2 Ni1 82.34(11) . .
P2 S3 Ni1 81.64(10) . .
P2 S4 Ni1 81.75(11) . .
N3 S5 C14 97.2(3) . .
N1 Ni1 N4 176.6(2) . 2_675
N1 Ni1 S2 91.48(18) . .
N4 Ni1 S2 90.71(17) 2_675 .
N1 Ni1 S1 88.65(17) . .
N4 Ni1 S1 89.02(16) 2_675 .
S2 Ni1 S1 82.86(7) . .
N1 Ni1 S3 90.05(18) . .
N4 Ni1 S3 87.80(17) 2_675 .
S2 Ni1 S3 178.20(8) . .
S1 Ni1 S3 98.13(8) . .
N1 Ni1 S4 90.12(18) . .
N4 Ni1 S4 92.23(17) 2_675 .
S2 Ni1 S4 96.88(8) . .
S1 Ni1 S4 178.73(8) . .
S3 Ni1 S4 82.17(9) . .
O5 C21 C22 107.8(7) . .
O5 C21 H21A 110.1 . .
C22 C21 H21A 110.1 . .
O5 C21 H21B 110.1 . .
C22 C21 H21B 110.1 . .
H21A C21 H21B 108.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6 C23 C24 106.4(6) . .
O6 C23 H23A 110.4 . .
C24 C23 H23A 110.4 . .
O6 C23 H23B 110.4 . .
C24 C23 H23B 110.4 . .
H23A C23 H23B 108.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 C26 102.3(9) . .
O7 C25 H25A 111.3 . .
C26 C25 H25A 111.3 . .
O7 C25 H25B 111.3 . .
C26 C25 H25B 111.3 . .
H25A C25 H25B 109.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O8 C27 C28 110.9(11) . .
O8 C27 H27A 109.5 . .
C28 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 108.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 C30 122.8(6) . .
N5 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C31 C30 C29 118.5(7) . .
C31 C30 C34 122.4(6) . .
C29 C30 C34 119.1(6) . .
C32 C31 C30 118.2(7) . .
C32 C31 H31 120.9 . .
C30 C31 H31 120.9 . .
C33 C32 C31 120.1(7) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N5 C33 C32 122.4(7) . .
N5 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
N6 C34 C30 119.8(6) . .
N6 C34 N7 113.5(6) . .
C30 C34 N7 126.7(6) . .
N6 C35 C37 121.2(6) . .
N6 C35 S15 111.3(6) . .
C37 C35 S15 127.4(5) . .
N8 C36 C37 122.7(6) . .
N8 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C38 C37 C36 118.7(7) . .
C38 C37 C35 123.1(7) . .
C36 C37 C35 118.2(6) . .
C39 C38 C37 118.4(7) . .
C39 C38 H38 120.8 . .
C37 C38 H38 120.8 . .
C40 C39 C38 119.3(7) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
N8 C40 C39 122.3(8) . .
N8 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
C29 N5 C33 117.9(6) . .
C29 N5 Ni2 120.3(5) . .
C33 N5 Ni2 121.8(5) . .
C35 N6 C34 108.7(6) . .
S15 N7 C34 108.2(5) . .
C36 N8 C40 118.7(6) . .
C36 N8 Ni2 119.0(5) . 2_756
C40 N8 Ni2 122.3(5) . 2_756
C21 O5 P5 123.2(4) . .
C23 O6 P5 120.7(4) . .
C25 O7 P6 114.4(8) . .
C27 O8 P6 116.4(8) . .
O5 P5 O6 98.3(3) . .
O5 P5 S12 112.9(2) . .
O6 P5 S12 106.22(19) . .
O5 P5 S11 112.2(2) . .
O6 P5 S11 115.2(2) . .
S12 P5 S11 111.36(11) . .
O8 P6 O7 98.5(5) . .
O8 P6 S13 111.3(4) . .
O7 P6 S13 102.0(3) . .
O8 P6 S14 117.1(5) . .
O7 P6 S14 114.4(3) . .
S13 P6 S14 111.85(14) . .
P5 S11 Ni2 82.10(8) . .
P5 S12 Ni2 84.97(8) . .
P6 S13 Ni2 84.22(11) . .
P6 S14 Ni2 81.97(10) . .
N7 S15 C35 98.0(4) . .
N5 Ni2 N8 176.0(2) . 2_756
N5 Ni2 S13 91.46(18) . .
N8 Ni2 S13 90.39(17) 2_756 .
N5 Ni2 S12 91.13(17) . .
N8 Ni2 S12 92.25(17) 2_756 .
S13 Ni2 S12 93.39(8) . .
N5 Ni2 S14 86.37(17) . .
N8 Ni2 S14 90.44(17) 2_756 .
S13 Ni2 S14 81.82(8) . .
S12 Ni2 S14 174.53(7) . .
N5 Ni2 S11 89.57(18) . .
N8 Ni2 S11 88.92(16) 2_756 .
S13 Ni2 S11 174.41(8) . .
S12 Ni2 S11 81.09(7) . .
S14 Ni2 S11 103.73(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.381(9) .
C1 C2 1.585(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 O2 1.389(9) .
C3 C4 1.525(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 O3 1.395(9) .
C5 C6 1.545(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 O4 1.396(9) .
C7 C8 1.530(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.348(9) .
C9 C10 1.390(9) .
C9 H9 0.9500 .
C10 C11 1.390(9) .
C10 C14 1.464(9) .
C11 C12 1.372(10) .
C11 H11 0.9500 .
C12 C13 1.383(10) .
C12 H12 0.9500 .
C13 N1 1.341(9) .
C13 H13 0.9500 .
C14 N2 1.320(9) .
C14 S5 1.718(6) .
C15 N2 1.366(8) .
C15 C17 1.450(9) .
C15 N3 1.494(8) .
C16 N4 1.326(8) .
C16 C17 1.398(9) .
C16 H16 0.9500 .
C17 C18 1.395(9) .
C18 C19 1.367(10) .
C18 H18 0.9500 .
C19 C20 1.393(10) .
C19 H19 0.9500 .
C20 N4 1.344(8) .
C20 H20 0.9500 .
N1 Ni1 2.110(6) .
N3 S5 1.488(5) .
N4 Ni1 2.111(6) 2_675
O1 P1 1.404(13) .
O2 P1 1.686(13) .
O3 P2 1.554(8) .
O4 P2 1.574(7) .
P1 S2 1.970(3) .
P1 S1 1.971(4) .
P2 S4 1.967(4) .
P2 S3 1.981(4) .
S1 Ni1 2.480(2) .
S2 Ni1 2.469(2) .
S3 Ni1 2.496(2) .
S4 Ni1 2.501(2) .
Ni1 N4 2.111(6) 2_675
C21 O5 1.427(7) .
C21 C22 1.524(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O6 1.445(7) .
C23 C24 1.517(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O7 1.397(9) .
C25 C26 1.501(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 O8 1.386(9) .
C27 C28 1.550(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 N5 1.335(9) .
C29 C30 1.398(9) .
C29 H29 0.9500 .
C30 C31 1.393(10) .
C30 C34 1.459(10) .
C31 C32 1.378(12) .
C31 H31 0.9500 .
C32 C33 1.372(11) .
C32 H32 0.9500 .
C33 N5 1.352(9) .
C33 H33 0.9500 .
C34 N6 1.369(9) .
C34 N7 1.497(9) .
C35 N6 1.313(9) .
C35 C37 1.475(11) .
C35 S15 1.706(7) .
C36 N8 1.323(9) .
C36 C37 1.397(10) .
C36 H36 0.9500 .
C37 C38 1.392(10) .
C38 C39 1.390(12) .
C38 H38 0.9500 .
C39 C40 1.379(11) .
C39 H39 0.9500 .
C40 N8 1.349(9) .
C40 H40 0.9500 .
N5 Ni2 2.090(6) .
N7 S15 1.454(7) .
N8 Ni2 2.099(6) 2_756
O5 P5 1.598(5) .
O6 P5 1.599(5) .
O7 P6 1.745(10) .
O8 P6 1.485(9) .
P5 S12 1.977(3) .
P5 S11 1.980(3) .
P6 S13 1.959(4) .
P6 S14 1.977(4) .
S11 Ni2 2.566(2) .
S12 Ni2 2.460(2) .
S13 Ni2 2.453(2) .
S14 Ni2 2.525(2) .
Ni2 N8 2.099(6) 2_756
