#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000904.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_7000904
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Crespo, Miriam'
'Devillanova, Francesco A.'
'Hursthouse, Michael B.'
'Huth, Susanne L.'
'Isaia, Francesco'
'Lippolis, Vito'
'Verani, Gaetano'
_publ_section_title
;
 Investigation on the reactivity of dithiophosphonato/dithiophosphato
 NiII complexes towards 2,4,6-tris-2-pyridyl-1,3,5-triazine:
 developments and new perspectives
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2510
_journal_page_last               2520
_journal_paper_doi               10.1039/b819326f
_journal_year                    2009
_chemical_formula_sum            'C36 H36 N6 Ni O4 P2 S4'
_chemical_formula_weight         865.60
_chemical_name_common            03mma004/39
_chemical_name_systematic
;
03mma004/39
;
_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                105.4840(10)
_cell_angle_beta                 101.2430(10)
_cell_angle_gamma                98.8710(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3304(3)
_cell_length_b                   13.1931(3)
_cell_length_c                   14.5372(2)
_cell_measurement_reflns_used    27523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2004.50(8)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'Φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40210
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.664
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+1.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                7171
_reflns_number_total             9162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819326f.txt
_cod_data_source_block           03mma004
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000904
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 0.8950(3) 0.2704(3) 0.5506(2) 0.0486(7) Uani 1 1 d . A .
C2 C 0.9345(3) 0.3793(3) 0.5997(2) 0.0493(7) Uani 1 1 d . . .
H2 H 0.9708 0.4244 0.5687 0.059 Uiso 1 1 calc R . .
C3 C 0.9212(3) 0.4235(3) 0.6947(2) 0.0501(7) Uani 1 1 d . . .
H3 H 0.9480 0.4972 0.7263 0.060 Uiso 1 1 calc R . .
C4 C 0.8677(3) 0.3566(3) 0.7420(2) 0.0544(8) Uani 1 1 d . . .
C5 C 0.8287(4) 0.2472(4) 0.6934(3) 0.0664(10) Uani 1 1 d . . .
H5 H 0.7932 0.2020 0.7247 0.080 Uiso 1 1 calc R . .
C6 C 0.8418(4) 0.2039(3) 0.5995(3) 0.0623(9) Uani 1 1 d . . .
H6 H 0.8152 0.1301 0.5682 0.075 Uiso 1 1 calc R . .
C7 C 0.8839(3) 0.5013(3) 0.8859(3) 0.0642(10) Uani 1 1 d . . .
H7A H 0.9721 0.5228 0.9003 0.096 Uiso 1 1 calc R . .
H7B H 0.8582 0.5145 0.9464 0.096 Uiso 1 1 calc R . .
H7C H 0.8471 0.5420 0.8470 0.096 Uiso 1 1 calc R . .
C8 C 1.1140(5) 0.1697(5) 0.4809(5) 0.0555(17) Uani 0.650(11) 1 d P A 1
H8A H 1.1624 0.1963 0.4407 0.067 Uiso 0.650(11) 1 calc PR A 1
H8B H 1.1178 0.2291 0.5384 0.067 Uiso 0.650(11) 1 calc PR A 1
C9 C 1.1614(8) 0.0854(7) 0.5104(7) 0.090(3) Uani 0.650(11) 1 d P A 1
H9A H 1.1089 0.0557 0.5455 0.134 Uiso 0.650(11) 1 calc PR A 1
H9B H 1.2431 0.1143 0.5524 0.134 Uiso 0.650(11) 1 calc PR A 1
H9C H 1.1639 0.0299 0.4531 0.134 Uiso 0.650(11) 1 calc PR A 1
C8' C 1.0998(13) 0.1231(12) 0.4103(11) 0.075(4) Uani 0.350(11) 1 d P A 2
H8'1 H 1.0545 0.0536 0.3647 0.089 Uiso 0.350(11) 1 calc PR A 2
H8'2 H 1.1145 0.1703 0.3708 0.089 Uiso 0.350(11) 1 calc PR A 2
C9' C 1.2077(15) 0.1095(13) 0.4507(18) 0.119(8) Uani 0.350(11) 1 d P A 2
H9'1 H 1.2702 0.1713 0.4583 0.178 Uiso 0.350(11) 1 calc PR A 2
H9'2 H 1.2249 0.0464 0.4092 0.178 Uiso 0.350(11) 1 calc PR A 2
H9'3 H 1.2072 0.1007 0.5140 0.178 Uiso 0.350(11) 1 calc PR A 2
C11 C 0.4453(2) 0.2521(2) 0.02773(19) 0.0345(5) Uani 1 1 d . . .
C12 C 0.4533(2) 0.1500(2) -0.0272(2) 0.0366(6) Uani 1 1 d . . .
H12 H 0.4445 0.0930 -0.0010 0.044 Uiso 1 1 calc R . .
C13 C 0.4741(3) 0.1326(2) -0.1202(2) 0.0386(6) Uani 1 1 d . . .
H13 H 0.4773 0.0640 -0.1569 0.046 Uiso 1 1 calc R . .
C14 C 0.4903(3) 0.2183(2) -0.15855(19) 0.0384(6) Uani 1 1 d . . .
C15 C 0.4867(3) 0.3214(2) -0.1041(2) 0.0384(6) Uani 1 1 d . . .
H15 H 0.5002 0.3790 -0.1290 0.046 Uiso 1 1 calc R . .
C16 C 0.4624(2) 0.3369(2) -0.01161(19) 0.0375(6) Uani 1 1 d . . .
H16 H 0.4576 0.4053 0.0245 0.045 Uiso 1 1 calc R . .
C17 C 0.5221(3) 0.2783(3) -0.2945(2) 0.0518(8) Uani 1 1 d . . .
H17A H 0.4490 0.3069 -0.2983 0.078 Uiso 1 1 calc R . .
H17B H 0.5336 0.2509 -0.3596 0.078 Uiso 1 1 calc R . .
H17C H 0.5921 0.3343 -0.2548 0.078 Uiso 1 1 calc R . .
C18 C 0.2027(3) 0.2156(3) 0.1919(2) 0.0569(9) Uani 1 1 d . . .
H18A H 0.2505 0.1977 0.2460 0.068 Uiso 1 1 calc R . .
H18B H 0.1914 0.2884 0.2169 0.068 Uiso 1 1 calc R . .
C19 C 0.0840(4) 0.1414(4) 0.1533(3) 0.0843(15) Uani 1 1 d . . .
H19A H 0.0346 0.1624 0.1029 0.126 Uiso 1 1 calc R . .
H19B H 0.0431 0.1428 0.2054 0.126 Uiso 1 1 calc R . .
H19C H 0.0952 0.0699 0.1259 0.126 Uiso 1 1 calc R . .
C21 C 0.7322(2) 0.4907(2) 0.30218(19) 0.0356(6) Uani 1 1 d . . .
C22 C 0.7897(2) 0.5753(2) 0.1974(2) 0.0368(6) Uani 1 1 d . . .
C23 C 0.7645(2) 0.3955(2) 0.15716(19) 0.0342(5) Uani 1 1 d . . .
C24 C 0.7679(2) 0.2863(2) 0.09623(19) 0.0334(5) Uani 1 1 d . . .
C25 C 0.7842(2) 0.2645(2) 0.0019(2) 0.0384(6) Uani 1 1 d . . .
H25 H 0.7962 0.3189 -0.0271 0.046 Uiso 1 1 calc R . .
C26 C 0.7822(3) 0.1578(2) -0.0487(2) 0.0414(6) Uani 1 1 d . . .
H26 H 0.7924 0.1400 -0.1126 0.050 Uiso 1 1 calc R . .
C27 C 0.7652(3) 0.0794(2) -0.0035(2) 0.0407(6) Uani 1 1 d . . .
H27 H 0.7627 0.0080 -0.0365 0.049 Uiso 1 1 calc R . .
C28 C 0.7518(2) 0.1088(2) 0.0922(2) 0.0375(6) Uani 1 1 d . . .
H28 H 0.7419 0.0558 0.1231 0.045 Uiso 1 1 calc R . .
C29 C 0.7014(2) 0.4832(2) 0.39442(19) 0.0376(6) Uani 1 1 d . . .
C30 C 0.6868(3) 0.5717(2) 0.4652(2) 0.0434(6) Uani 1 1 d . . .
H30 H 0.6974 0.6397 0.4569 0.052 Uiso 1 1 calc R . .
C31 C 0.6559(3) 0.5551(3) 0.5486(2) 0.0474(7) Uani 1 1 d . . .
H31 H 0.6458 0.6124 0.5978 0.057 Uiso 1 1 calc R . .
C32 C 0.6404(3) 0.4530(3) 0.5581(2) 0.0454(7) Uani 1 1 d . . .
H32 H 0.6194 0.4407 0.6135 0.054 Uiso 1 1 calc R . .
C33 C 0.6563(3) 0.3687(2) 0.4840(2) 0.0409(6) Uani 1 1 d . . .
H33 H 0.6453 0.2999 0.4906 0.049 Uiso 1 1 calc R . .
C34 C 0.8285(2) 0.6779(2) 0.1765(2) 0.0416(6) Uani 1 1 d . . .
C35 C 0.8187(3) 0.7740(3) 0.2357(3) 0.0605(9) Uani 1 1 d . . .
H35 H 0.7861 0.7766 0.2900 0.073 Uiso 1 1 calc R . .
C36 C 0.8579(4) 0.8681(3) 0.2140(3) 0.0698(11) Uani 1 1 d . . .
H36 H 0.8535 0.9347 0.2540 0.084 Uiso 1 1 calc R . .
C37 C 0.9028(3) 0.8603(3) 0.1329(3) 0.0637(10) Uani 1 1 d . . .
H37 H 0.9286 0.9216 0.1157 0.076 Uiso 1 1 calc R . .
C38 C 0.9094(3) 0.7609(3) 0.0768(3) 0.0609(9) Uani 1 1 d . . .
H38 H 0.9413 0.7569 0.0219 0.073 Uiso 1 1 calc R . .
N1 N 0.7364(2) 0.39594(17) 0.24175(16) 0.0344(5) Uani 1 1 d . A .
N2 N 0.7582(2) 0.58342(18) 0.28321(17) 0.0376(5) Uani 1 1 d . . .
N3 N 0.7921(2) 0.48280(18) 0.13062(16) 0.0359(5) Uani 1 1 d . . .
N4 N 0.7526(2) 0.21007(17) 0.14182(16) 0.0344(5) Uani 1 1 d . A .
N5 N 0.6870(2) 0.38331(19) 0.40350(16) 0.0374(5) Uani 1 1 d . A .
N6 N 0.8729(3) 0.6698(2) 0.0961(2) 0.0504(6) Uani 1 1 d . . .
O1 O 0.9820(5) 0.1228(4) 0.4227(4) 0.0464(12) Uani 0.650(11) 1 d P A 1
O1' O 1.0234(14) 0.1618(15) 0.4637(13) 0.091(5) Uani 0.350(11) 1 d P A 2
O2 O 0.8459(2) 0.3894(2) 0.83256(16) 0.0612(6) Uani 1 1 d . . .
O3 O 0.26900(18) 0.21016(16) 0.11525(14) 0.0423(5) Uani 1 1 d . . .
O4 O 0.5098(2) 0.19331(16) -0.25129(14) 0.0464(5) Uani 1 1 d . . .
P1 P 0.90051(8) 0.21078(7) 0.42520(6) 0.0495(2) Uani 1 1 d . . .
P2 P 0.41183(6) 0.27325(5) 0.14711(5) 0.03503(16) Uani 1 1 d . . .
S1 S 0.73641(8) 0.11683(6) 0.34711(6) 0.04876(19) Uani 1 1 d . A .
S2 S 0.95401(7) 0.32237(7) 0.36437(5) 0.04651(19) Uani 1 1 d . A .
S3 S 0.50088(7) 0.18448(6) 0.21940(5) 0.03988(17) Uani 1 1 d . A .
S4 S 0.43272(7) 0.42665(5) 0.21608(5) 0.03969(17) Uani 1 1 d . . .
Ni1 Ni 0.71784(3) 0.26571(3) 0.28390(2) 0.03637(11) 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
_geom_angle_publ_flag
C2 C1 C6 118.1(3) . . ?
C2 C1 P1 123.3(2) . . ?
C6 C1 P1 118.5(3) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O2 C4 C5 115.3(3) . . ?
O2 C4 C3 125.6(4) . . ?
C5 C4 C3 119.0(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 O1 107.5(6) . . ?
C9 C8 H8A 110.2 . . ?
O1 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
O1 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C9' C8' O1' 122.5(16) . . ?
C9' C8' H8'1 106.7 . . ?
O1' C8' H8'1 106.7 . . ?
C9' C8' H8'2 106.7 . . ?
O1' C8' H8'2 106.7 . . ?
H8'1 C8' H8'2 106.6 . . ?
C8' C9' H9'1 109.5 . . ?
C8' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C8' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C16 C11 C12 118.8(2) . . ?
C16 C11 P2 120.6(2) . . ?
C12 C11 P2 120.6(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O4 C14 C13 115.5(2) . . ?
O4 C14 C15 123.8(3) . . ?
C13 C14 C15 120.7(2) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 121.2(3) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 O3 110.3(3) . . ?
C19 C18 H18A 109.6 . . ?
O3 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
O3 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C21 N1 123.4(2) . . ?
N2 C21 C29 123.0(2) . . ?
N1 C21 C29 113.5(2) . . ?
N2 C22 N3 125.7(2) . . ?
N2 C22 C34 116.6(2) . . ?
N3 C22 C34 117.7(2) . . ?
N3 C23 N1 124.2(2) . . ?
N3 C23 C24 122.7(2) . . ?
N1 C23 C24 113.0(2) . . ?
N4 C24 C25 123.1(2) . . ?
N4 C24 C23 113.6(2) . . ?
C25 C24 C23 123.3(2) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N4 C28 C27 122.6(3) . . ?
N4 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N5 C29 C30 123.1(3) . . ?
N5 C29 C21 114.3(2) . . ?
C30 C29 C21 122.6(3) . . ?
C31 C30 C29 117.8(3) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N5 C33 C32 122.1(3) . . ?
N5 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
N6 C34 C35 122.5(3) . . ?
N6 C34 C22 116.0(3) . . ?
C35 C34 C22 121.4(3) . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 118.3(3) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N6 C38 C37 123.8(3) . . ?
N6 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C23 N1 C21 117.5(2) . . ?
C23 N1 Ni1 121.81(18) . . ?
C21 N1 Ni1 120.43(18) . . ?
C21 N2 C22 114.7(2) . . ?
C23 N3 C22 114.3(2) . . ?
C28 N4 C24 118.1(2) . . ?
C28 N4 Ni1 127.09(18) . . ?
C24 N4 Ni1 114.63(17) . . ?
C33 N5 C29 118.3(2) . . ?
C33 N5 Ni1 127.6(2) . . ?
C29 N5 Ni1 114.10(17) . . ?
C38 N6 C34 116.9(3) . . ?
C8 O1 P1 113.0(4) . . ?
C8' O1' P1 126.9(13) . . ?
C4 O2 C7 117.7(3) . . ?
C18 O3 P2 117.97(18) . . ?
C14 O4 C17 117.1(2) . . ?
O1 P1 O1' 24.6(7) . . ?
O1 P1 C1 108.7(2) . . ?
O1' P1 C1 90.8(6) . . ?
O1 P1 S2 114.6(2) . . ?
O1' P1 S2 108.4(5) . . ?
C1 P1 S2 111.45(12) . . ?
O1 P1 S1 100.25(17) . . ?
O1' P1 S1 123.2(7) . . ?
C1 P1 S1 109.91(11) . . ?
S2 P1 S1 111.30(5) . . ?
O3 P2 C11 100.49(11) . . ?
O3 P2 S4 112.00(8) . . ?
C11 P2 S4 111.66(9) . . ?
O3 P2 S3 104.07(8) . . ?
C11 P2 S3 109.18(10) . . ?
S4 P2 S3 117.81(4) . . ?
P1 S1 Ni1 83.23(4) . . ?
P1 S2 Ni1 78.29(4) . . ?
P2 S3 Ni1 111.51(4) . . ?
N1 Ni1 N5 77.39(9) . . ?
N1 Ni1 N4 76.71(9) . . ?
N5 Ni1 N4 154.06(9) . . ?
N1 Ni1 S1 169.25(7) . . ?
N5 Ni1 S1 103.11(7) . . ?
N4 Ni1 S1 102.61(6) . . ?
N1 Ni1 S3 103.36(7) . . ?
N5 Ni1 S3 92.79(6) . . ?
N4 Ni1 S3 91.69(6) . . ?
S1 Ni1 S3 87.36(3) . . ?
N1 Ni1 S2 87.16(7) . . ?
N5 Ni1 S2 89.99(6) . . ?
N4 Ni1 S2 90.24(6) . . ?
S1 Ni1 S2 82.11(3) . . ?
S3 Ni1 S2 169.46(3) . . ?
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 C2 1.380(5) . ?
C1 C6 1.406(5) . ?
C1 P1 1.799(3) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 O2 1.355(4) . ?
C4 C5 1.385(6) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.424(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.435(10) . ?
C8 O1 1.509(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8' C9' 1.31(2) . ?
C8' O1' 1.342(19) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C11 C16 1.392(4) . ?
C11 C12 1.397(4) . ?
C11 P2 1.807(3) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 O4 1.370(3) . ?
C14 C15 1.391(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O4 1.426(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.446(5) . ?
C18 O3 1.453(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 N2 1.327(4) . ?
C21 N1 1.336(3) . ?
C21 C29 1.474(4) . ?
C22 N2 1.345(4) . ?
C22 N3 1.350(4) . ?
C22 C34 1.485(4) . ?
C23 N3 1.322(3) . ?
C23 N1 1.328(3) . ?
C23 C24 1.487(4) . ?
C24 N4 1.352(3) . ?
C24 C25 1.380(4) . ?
C25 C26 1.397(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.336(3) . ?
C28 H28 0.9300 . ?
C29 N5 1.347(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9300 . ?
C33 N5 1.336(3) . ?
C33 H33 0.9300 . ?
C34 N6 1.346(4) . ?
C34 C35 1.363(4) . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.357(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(5) . ?
C37 H37 0.9300 . ?
C38 N6 1.329(4) . ?
C38 H38 0.9300 . ?
N1 Ni1 1.968(2) . ?
N4 Ni1 2.135(2) . ?
N5 Ni1 2.125(2) . ?
O1 P1 1.588(6) . ?
O1' P1 1.683(12) . ?
O3 P2 1.616(2) . ?
P1 S2 1.9863(11) . ?
P1 S1 1.9993(13) . ?
P2 S4 1.9579(10) . ?
P2 S3 2.0254(10) . ?
S1 Ni1 2.4004(8) . ?
S2 Ni1 2.6045(9) . ?
S3 Ni1 2.4130(8) . ?
