#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218168.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_7218168
loop_
_publ_author_name
'Zubatyuk, Roman I.'
'Sinelshchikova, Anna A.'
'Enakieva, Yulia Y.'
'Gorbunova, Yulia G.'
'Tsivadze, Aslan Y.'
'Nefedov, Sergey E.'
'Bessmertnykh-Lemeune, Alla'
'Guilard, Roger'
'Shishkin, Oleg V.'
_publ_section_title
;
 Insights into the crystal packing of phosphorylporphyrins based on the
 topology of their intermolecular interaction energies
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10428
_journal_paper_doi               10.1039/C4CE01623H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C40 H38 N4 Ni O6 P2), C6 H14'
_chemical_formula_sum            'C86 H90 N8 Ni2 O12 P4'
_chemical_formula_weight         1668.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                91.426(6)
_cell_angle_beta                 110.824(5)
_cell_angle_gamma                107.172(5)
_cell_formula_units_Z            1
_cell_length_a                   13.151(5)
_cell_length_b                   13.187(5)
_cell_length_c                   13.280(5)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.28
_cell_volume                     2034.8(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7866
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         1.634
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1488P)²+0.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5094
_reflns_number_total             7866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01623h2.cif
_cod_data_source_block           ni
_cod_depositor_comments
'Adding full bibliography for 7218167--7218170.cif.'
_cod_database_code               7218168
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C25A, C26A, C27A, C28A, C29A, C30A, C25B, C26B, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) = Uanis(C25B)
4. Others
 Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=
 Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=1-FVAR(1)
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C31(H31A,H31B), C33(H33A,H33B), C42(H42A,
 H42B), C43(H43A,H43B)
5.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19), C26A(H26A),
 C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C26B(H26B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C17(H17)
5.d Fitted hexagon refined as free rotating group:
 C25A(C26A,C27A,C28A,C29A,C30A), C25B(C26B,C27B,C28B,C29B,C30B)
5.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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
Ni1 Ni 0.00902(5) 0.73812(5) 0.23272(5) 0.0279(2) Uani 1 1 d . . . . .
P1 P 0.37820(12) 0.69113(12) 0.50235(12) 0.0363(4) Uani 1 1 d . . . . .
P2 P -0.38894(13) 0.78030(15) 0.14623(14) 0.0461(4) Uani 1 1 d . . . . .
O1 O 0.4582(3) 0.7921(3) 0.5704(3) 0.0478(11) Uani 1 1 d . . . . .
O2 O 0.3246(3) 0.6033(3) 0.5633(3) 0.0446(10) Uani 1 1 d . . . . .
O3 O 0.4326(3) 0.6219(3) 0.4529(3) 0.0401(10) Uani 1 1 d . . . . .
O4 O -0.4812(3) 0.6817(4) 0.1370(4) 0.0562(13) Uani 1 1 d . . . . .
O5 O -0.4196(3) 0.8427(4) 0.0463(4) 0.0530(12) Uani 1 1 d . . . . .
O6 O -0.3543(4) 0.8655(4) 0.2451(4) 0.0575(13) Uani 1 1 d . . . . .
N1 N 0.0653(4) 0.6198(3) 0.2561(3) 0.0290(10) Uani 1 1 d . . . . .
N2 N -0.1445(4) 0.6428(4) 0.1602(4) 0.0332(11) Uani 1 1 d . . . . .
N3 N -0.0471(3) 0.8557(3) 0.2061(3) 0.0290(10) Uani 1 1 d . . . . .
N4 N 0.1629(3) 0.8342(3) 0.3021(3) 0.0262(9) Uani 1 1 d . . . . .
C1 C 0.2576(4) 0.7093(4) 0.3943(4) 0.0300(12) Uani 1 1 d . . . . .
C2 C 0.1670(4) 0.6178(4) 0.3321(4) 0.0318(12) Uani 1 1 d . . . . .
C3 C 0.1731(5) 0.5109(4) 0.3268(5) 0.0414(15) Uani 1 1 d . . . . .
H3 H 0.2333 0.4878 0.3730 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2047(4) 0.9401(4) 0.2863(4) 0.0280(11) Uani 1 1 d . . . . .
C5 C 0.0086(5) 0.5155(4) 0.2010(4) 0.0336(13) Uani 1 1 d . . . . .
C6 C -0.1039(5) 0.4789(4) 0.1249(4) 0.0344(13) Uani 1 1 d . . . . .
C7 C -0.1766(5) 0.5383(5) 0.1101(4) 0.0371(14) Uani 1 1 d . . . . .
C8 C -0.2996(5) 0.4970(5) 0.0568(5) 0.0535(19) Uani 1 1 d . . . . .
H8 H -0.3433 0.4289 0.0133 0.064 Uiso 1 1 calc R . . . .
C9 C 0.0780(5) 0.4500(5) 0.2445(5) 0.0440(15) Uani 1 1 d . . . . .
H9 H 0.0600 0.3763 0.2196 0.053 Uiso 1 1 calc R . . . .
C10 C -0.2462(5) 0.6642(5) 0.1428(5) 0.0395(14) Uani 1 1 d . . . . .
C11 C -0.2515(4) 0.7653(5) 0.1648(4) 0.0365(13) Uani 1 1 d . . . . .
C12 C -0.1573(4) 0.8566(4) 0.1864(4) 0.0336(13) Uani 1 1 d . . . . .
C13 C -0.1599(5) 0.9638(5) 0.1759(5) 0.0424(15) Uani 1 1 d . . . . .
H13 H -0.2244 0.9869 0.1657 0.051 Uiso 1 1 calc R . . . .
C14 C -0.0549(5) 1.0263(5) 0.1829(5) 0.0392(14) Uani 1 1 d . . . . .
H14 H -0.0329 1.0999 0.1744 0.047 Uiso 1 1 calc R . . . .
C15 C 0.0160(4) 0.9599(4) 0.2058(4) 0.0290(12) Uani 1 1 d . . . . .
C16 C 0.1351(4) 0.9996(4) 0.2343(4) 0.0274(11) Uani 1 1 d . . . . .
C18 C 0.3271(4) 0.9813(4) 0.3408(4) 0.0321(12) Uani 1 1 d . . . . .
H18 H 0.3765 1.0498 0.3392 0.038 Uiso 1 1 calc R . . . .
C19 C 0.3584(4) 0.9031(4) 0.3949(4) 0.0321(12) Uani 1 1 d . . . . .
H19 H 0.4342 0.9082 0.4417 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2579(4) 0.8116(4) 0.3697(4) 0.0302(12) Uani 1 1 d . . . . .
C21 C 0.2652(7) 0.6280(7) 0.6289(7) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.3204 0.6557 0.7047 0.087 Uiso 1 1 calc R . . . .
H21B H 0.2318 0.6844 0.6000 0.087 Uiso 1 1 calc R . . . .
C22 C 0.1770(12) 0.5353(11) 0.6275(11) 0.159(6) Uani 1 1 d . . . . .
H22A H 0.1426 0.4915 0.5556 0.239 Uiso 1 1 calc GR . . . .
H22B H 0.1179 0.5562 0.6430 0.239 Uiso 1 1 calc GR . . . .
H22C H 0.2093 0.4936 0.6830 0.239 Uiso 1 1 calc GR . . . .
C23 C 0.4941(6) 0.6650(6) 0.3851(6) 0.0567(18) Uani 1 1 d . . . . .
H23A H 0.5404 0.7412 0.4137 0.068 Uiso 1 1 calc R . . . .
H23B H 0.4390 0.6612 0.3102 0.068 Uiso 1 1 calc R . . . .
C24 C 0.5713(7) 0.6015(8) 0.3838(8) 0.080(3) Uani 1 1 d . . . . .
H24A H 0.6192 0.6349 0.3437 0.120 Uiso 1 1 calc GR . . . .
H24B H 0.5245 0.5280 0.3481 0.120 Uiso 1 1 calc GR . . . .
H24C H 0.6207 0.6001 0.4587 0.120 Uiso 1 1 calc GR . . . .
C25A C -0.1399(6) 0.3593(5) 0.0748(6) 0.029(2) Uani 0.548(7) 1 d . U P A 1
C26A C -0.0844(6) 0.3292(5) 0.0134(6) 0.039(3) Uani 0.548(7) 1 d G U P A 1
H26A H -0.0207 0.3806 0.0056 0.047 Uiso 0.548(7) 1 calc R . P A 1
C27A C -0.1222(7) 0.2238(6) -0.0366(6) 0.048(3) Uani 0.548(7) 1 d G U P A 1
H27A H -0.0843 0.2032 -0.0786 0.058 Uiso 0.548(7) 1 calc R . P A 1
C28A C -0.2154(7) 0.1485(4) -0.0252(7) 0.048(3) Uani 0.548(7) 1 d G U P A 1
H28A H -0.2412 0.0764 -0.0594 0.057 Uiso 0.548(7) 1 calc R . P A 1
C29A C -0.2709(6) 0.1786(6) 0.0362(8) 0.047(3) Uani 0.548(7) 1 d G U P A 1
H29A H -0.3346 0.1272 0.0440 0.056 Uiso 0.548(7) 1 calc R . P A 1
C30A C -0.2331(6) 0.2840(7) 0.0862(7) 0.036(3) Uani 0.548(7) 1 d G U P A 1
H30A H -0.2710 0.3046 0.1281 0.043 Uiso 0.548(7) 1 calc R . P A 1
C25B C -0.1635(9) 0.3754(8) 0.0616(8) 0.029(2) Uani 0.452(7) 1 d . U P A 2
C26B C -0.1956(10) 0.3594(7) -0.0508(8) 0.058(4) Uani 0.452(7) 1 d G U P A 2
H26B H -0.1824 0.4192 -0.0885 0.069 Uiso 0.452(7) 1 calc R . P A 2
C27B C -0.2470(10) 0.2560(9) -0.1080(8) 0.080(6) Uani 0.452(7) 1 d G U P A 2
H27B H -0.2689 0.2451 -0.1847 0.096 Uiso 0.452(7) 1 calc R . P A 2
C28B C -0.2662(10) 0.1686(7) -0.0528(12) 0.079(6) Uani 0.452(7) 1 d G U P A 2
H28B H -0.3013 0.0979 -0.0919 0.095 Uiso 0.452(7) 1 calc R . P A 2
C29B C -0.2341(11) 0.1845(9) 0.0595(12) 0.089(8) Uani 0.452(7) 1 d G U P A 2
H29B H -0.2473 0.1248 0.0972 0.107 Uiso 0.452(7) 1 calc R . P A 2
C30B C -0.1827(11) 0.2879(11) 0.1167(8) 0.059(5) Uani 0.452(7) 1 d G U P A 2
H30B H -0.1608 0.2988 0.1935 0.071 Uiso 0.452(7) 1 calc R . P A 2
C31 C -0.4571(7) 0.7825(6) -0.0636(6) 0.068(2) Uani 1 1 d . . . . .
H31A H -0.4021 0.7450 -0.0638 0.082 Uiso 1 1 calc R . . . .
H31B H -0.5338 0.7279 -0.0825 0.082 Uiso 1 1 calc R . . . .
C32 C -0.4624(8) 0.8542(8) -0.1416(7) 0.090(3) Uani 1 1 d . . . . .
H32A H -0.4841 0.8145 -0.2135 0.134 Uiso 1 1 calc GR . . . .
H32B H -0.3870 0.9094 -0.1214 0.134 Uiso 1 1 calc GR . . . .
H32C H -0.5200 0.8883 -0.1439 0.134 Uiso 1 1 calc GR . . . .
C33 C -0.4305(6) 0.9203(6) 0.2558(7) 0.065(2) Uani 1 1 d . . . . .
H33A H -0.4944 0.8704 0.2709 0.078 Uiso 1 1 calc R . . . .
H33B H -0.4635 0.9485 0.1875 0.078 Uiso 1 1 calc R . . . .
C34 C -0.3627(8) 1.0096(8) 0.3469(7) 0.087(3) Uani 1 1 d . . . . .
H34A H -0.3021 1.0604 0.3295 0.131 Uiso 1 1 calc GR . . . .
H34B H -0.3277 0.9812 0.4133 0.131 Uiso 1 1 calc GR . . . .
H34C H -0.4134 1.0464 0.3582 0.131 Uiso 1 1 calc GR . . . .
C35 C 0.1861(4) 1.1115(4) 0.2172(4) 0.0298(12) Uani 1 1 d . . . . .
C36 C 0.1510(5) 1.1391(5) 0.1132(5) 0.0401(14) Uani 1 1 d . . . . .
H36 H 0.0982 1.0854 0.0536 0.048 Uiso 1 1 calc R . . . .
C37 C 0.1916(6) 1.2436(5) 0.0947(5) 0.0479(16) Uani 1 1 d . . . . .
H37 H 0.1665 1.2610 0.0229 0.057 Uiso 1 1 calc R . . . .
C38 C 0.2687(6) 1.3229(5) 0.1809(6) 0.0517(17) Uani 1 1 d . . . . .
H38 H 0.2964 1.3947 0.1687 0.062 Uiso 1 1 calc R . . . .
C39 C 0.3052(5) 1.2960(5) 0.2855(5) 0.0435(15) Uani 1 1 d . . . . .
H39 H 0.3593 1.3494 0.3449 0.052 Uiso 1 1 calc R . . . .
C40 C 0.2633(5) 1.1925(4) 0.3029(5) 0.0354(13) Uani 1 1 d . . . . .
H40 H 0.2873 1.1757 0.3750 0.043 Uiso 1 1 calc R . . . .
C17 C -0.3413(5) 0.5714(5) 0.0793(6) 0.059(2) Uani 1 1 d . . . . .
H17 H -0.4204 0.5643 0.0572 0.070 Uiso 1 1 calc R . . . .
C41 C -0.025(2) 0.7486(13) 0.537(3) 0.311(18) Uani 1 1 d . . . . .
H41A H -0.0856 0.6850 0.5391 0.467 Uiso 1 1 calc R . . . .
H41B H 0.0391 0.7688 0.6084 0.467 Uiso 1 1 calc R . . . .
H41C H 0.0027 0.7325 0.4812 0.467 Uiso 1 1 calc R . . . .
C42 C -0.0745(15) 0.8445(19) 0.5101(13) 0.214(12) Uani 1 1 d . . . . .
H42A H -0.1395 0.8233 0.4385 0.257 Uiso 1 1 calc R . . . .
H42B H -0.1049 0.8584 0.5655 0.257 Uiso 1 1 calc R . . . .
C43 C 0.0119(17) 0.9443(15) 0.5072(13) 0.188(11) Uani 1 1 d . . . . .
H43A H 0.0360 0.9286 0.4476 0.226 Uiso 1 1 calc R . . . .
H43B H 0.0798 0.9572 0.5758 0.226 Uiso 1 1 calc R . . . .
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'
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
N1 Ni1 N2 90.62(19) . .
N1 Ni1 N4 89.65(17) . .
N2 Ni1 N4 178.66(19) . .
N3 Ni1 N1 178.67(19) . .
N3 Ni1 N2 89.19(19) . .
N3 Ni1 N4 90.52(17) . .
O1 P1 O2 115.7(3) . .
O1 P1 O3 115.7(3) . .
O1 P1 C1 112.5(2) . .
O2 P1 O3 96.9(2) . .
O2 P1 C1 105.6(2) . .
O3 P1 C1 109.0(2) . .
O4 P2 O5 113.3(3) . .
O4 P2 O6 115.3(3) . .
O4 P2 C11 115.9(3) . .
O5 P2 C11 106.5(3) . .
O6 P2 O5 103.4(3) . .
O6 P2 C11 101.0(2) . .
C21 O2 P1 120.1(5) . .
C23 O3 P1 120.8(4) . .
C31 O5 P2 117.3(4) . .
C33 O6 P2 122.4(5) . .
C2 N1 Ni1 127.7(3) . .
C2 N1 C5 105.6(4) . .
C5 N1 Ni1 126.6(4) . .
C7 N2 Ni1 126.3(4) . .
C10 N2 Ni1 127.5(4) . .
C10 N2 C7 106.1(4) . .
C12 N3 Ni1 127.9(4) . .
C15 N3 Ni1 126.4(3) . .
C15 N3 C12 105.7(4) . .
C4 N4 Ni1 126.8(3) . .
C20 N4 Ni1 127.8(4) . .
C20 N4 C4 105.1(4) . .
C2 C1 P1 118.2(4) . .
C20 C1 P1 120.7(4) . .
C20 C1 C2 121.0(5) . .
N1 C2 C1 124.3(5) . .
N1 C2 C3 110.0(4) . .
C1 C2 C3 125.2(5) . .
C2 C3 H3 126.4 . .
C9 C3 C2 107.1(5) . .
C9 C3 H3 126.4 . .
N4 C4 C18 110.5(5) . .
C16 C4 N4 123.9(5) . .
C16 C4 C18 125.3(5) . .
N1 C5 C9 109.5(5) . .
C6 C5 N1 124.7(5) . .
C6 C5 C9 125.4(5) . .
C5 C6 C25A 111.9(5) . .
C5 C6 C25B 127.0(7) . .
C7 C6 C5 122.0(5) . .
C7 C6 C25A 125.4(5) . .
C7 C6 C25B 110.7(6) . .
N2 C7 C8 109.2(5) . .
C6 C7 N2 124.7(5) . .
C6 C7 C8 125.3(5) . .
C7 C8 H8 126.2 . .
C17 C8 C7 107.5(5) . .
C17 C8 H8 126.2 . .
C3 C9 C5 107.8(5) . .
C3 C9 H9 126.1 . .
C5 C9 H9 126.1 . .
N2 C10 C17 108.6(6) . .
C11 C10 N2 124.0(5) . .
C11 C10 C17 126.3(6) . .
C10 C11 P2 119.2(4) . .
C12 C11 P2 118.7(5) . .
C12 C11 C10 121.5(5) . .
N3 C12 C11 124.1(5) . .
N3 C12 C13 108.9(5) . .
C11 C12 C13 126.3(5) . .
C12 C13 H13 125.9 . .
C14 C13 C12 108.3(5) . .
C14 C13 H13 125.9 . .
C13 C14 H14 126.8 . .
C13 C14 C15 106.3(5) . .
C15 C14 H14 126.8 . .
N3 C15 C14 110.6(5) . .
N3 C15 C16 125.9(5) . .
C16 C15 C14 123.2(5) . .
C4 C16 C15 120.9(5) . .
C4 C16 C35 120.9(4) . .
C15 C16 C35 118.0(5) . .
C4 C18 H18 126.9 . .
C19 C18 C4 106.2(5) . .
C19 C18 H18 126.9 . .
C18 C19 H19 125.9 . .
C18 C19 C20 108.2(5) . .
C20 C19 H19 125.9 . .
N4 C20 C1 124.2(5) . .
N4 C20 C19 109.9(5) . .
C1 C20 C19 125.1(5) . .
O2 C21 H21A 109.6 . .
O2 C21 H21B 109.6 . .
H21A C21 H21B 108.2 . .
C22 C21 O2 110.1(8) . .
C22 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C23 H23A 109.9 . .
O3 C23 H23B 109.9 . .
O3 C23 C24 109.1(6) . .
H23A C23 H23B 108.3 . .
C24 C23 H23A 109.9 . .
C24 C23 H23B 109.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26A C25A C6 120.6(5) . .
C26A C25A C30A 120.0 . .
C30A C25A C6 119.2(5) . .
C25A C26A H26A 120.0 . .
C25A C26A C27A 120.0 . .
C27A C26A H26A 120.0 . .
C26A C27A H27A 120.0 . .
C26A C27A C28A 120.0 . .
C28A C27A H27A 120.0 . .
C27A C28A H28A 120.0 . .
C29A C28A C27A 120.0 . .
C29A C28A H28A 120.0 . .
C28A C29A H29A 120.0 . .
C28A C29A C30A 120.0 . .
C30A C29A H29A 120.0 . .
C25A C30A H30A 120.0 . .
C29A C30A C25A 120.0 . .
C29A C30A H30A 120.0 . .
C26B C25B C6 122.3(8) . .
C26B C25B C30B 120.0 . .
C30B C25B C6 117.6(8) . .
C25B C26B H26B 120.0 . .
C27B C26B C25B 120.0 . .
C27B C26B H26B 120.0 . .
C26B C27B H27B 120.0 . .
C28B C27B C26B 120.0 . .
C28B C27B H27B 120.0 . .
C27B C28B H28B 120.0 . .
C27B C28B C29B 120.0 . .
C29B C28B H28B 120.0 . .
C28B C29B H29B 120.0 . .
C30B C29B C28B 120.0 . .
C30B C29B H29B 120.0 . .
C25B C30B H30B 120.0 . .
C29B C30B C25B 120.0 . .
C29B C30B H30B 120.0 . .
O5 C31 H31A 109.7 . .
O5 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C32 C31 O5 109.8(7) . .
C32 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O6 C33 H33A 110.2 . .
O6 C33 H33B 110.2 . .
O6 C33 C34 107.7(6) . .
H33A C33 H33B 108.5 . .
C34 C33 H33A 110.2 . .
C34 C33 H33B 110.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C16 119.4(5) . .
C36 C35 C40 117.8(5) . .
C40 C35 C16 122.6(5) . .
C35 C36 H36 119.4 . .
C37 C36 C35 121.3(5) . .
C37 C36 H36 119.4 . .
C36 C37 H37 120.0 . .
C38 C37 C36 120.0(6) . .
C38 C37 H37 120.0 . .
C37 C38 H38 120.4 . .
C37 C38 C39 119.2(6) . .
C39 C38 H38 120.4 . .
C38 C39 H39 119.9 . .
C40 C39 C38 120.1(5) . .
C40 C39 H39 119.9 . .
C35 C40 H40 119.2 . .
C39 C40 C35 121.5(5) . .
C39 C40 H40 119.2 . .
C8 C17 C10 108.4(6) . .
C8 C17 H17 125.8 . .
C10 C17 H17 125.8 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
C41 C42 H42A 109.0 . .
C41 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C43 C42 C41 113.1(19) . .
C43 C42 H42A 109.0 . .
C43 C42 H42B 109.0 . .
C42 C43 C43 123(2) . 2_576
C42 C43 H43A 106.5 . .
C42 C43 H43B 106.5 . .
C43 C43 H43A 106.5 2_576 .
C43 C43 H43B 106.5 2_576 .
H43A C43 H43B 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.903(4) .
Ni1 N2 1.909(4) .
Ni1 N3 1.895(4) .
Ni1 N4 1.911(4) .
P1 O1 1.461(4) .
P1 O2 1.569(5) .
P1 O3 1.571(4) .
P1 C1 1.804(5) .
P2 O4 1.460(5) .
P2 O5 1.572(5) .
P2 O6 1.547(5) .
P2 C11 1.807(6) .
O2 C21 1.448(9) .
O3 C23 1.434(8) .
O5 C31 1.484(9) .
O6 C33 1.439(8) .
N1 C2 1.368(7) .
N1 C5 1.393(6) .
N2 C7 1.389(7) .
N2 C10 1.388(8) .
N3 C12 1.382(7) .
N3 C15 1.381(6) .
N4 C4 1.393(7) .
N4 C20 1.376(7) .
C1 C2 1.400(7) .
C1 C20 1.395(8) .
C2 C3 1.437(7) .
C3 H3 0.9500 .
C3 C9 1.340(8) .
C4 C16 1.390(8) .
C4 C18 1.430(7) .
C5 C6 1.391(7) .
C5 C9 1.423(8) .
C6 C7 1.372(9) .
C6 C25A 1.561(8) .
C6 C25B 1.424(9) .
C7 C8 1.436(8) .
C8 H8 0.9500 .
C8 C17 1.331(10) .
C9 H9 0.9500 .
C10 C11 1.384(9) .
C10 C17 1.438(8) .
C11 C12 1.384(8) .
C12 C13 1.432(8) .
C13 H13 0.9500 .
C13 C14 1.352(8) .
C14 H14 0.9500 .
C14 C15 1.423(8) .
C15 C16 1.398(7) .
C16 C35 1.489(7) .
C18 H18 0.9500 .
C18 C19 1.351(8) .
C19 H19 0.9500 .
C19 C20 1.429(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.410(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.499(10) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C26A H26A 0.9500 .
C26A C27A 1.3900 .
C27A H27A 0.9500 .
C27A C28A 1.3900 .
C28A H28A 0.9500 .
C28A C29A 1.3900 .
C29A H29A 0.9500 .
C29A C30A 1.3900 .
C30A H30A 0.9500 .
C25B C26B 1.3900 .
C25B C30B 1.3900 .
C26B H26B 0.9500 .
C26B C27B 1.3900 .
C27B H27B 0.9500 .
C27B C28B 1.3900 .
C28B H28B 0.9500 .
C28B C29B 1.3900 .
C29B H29B 0.9500 .
C29B C30B 1.3900 .
C30B H30B 0.9500 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.418(11) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.479(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.387(8) .
C35 C40 1.394(7) .
C36 H36 0.9500 .
C36 C37 1.386(8) .
C37 H37 0.9500 .
C37 C38 1.386(8) .
C38 H38 0.9500 .
C38 C39 1.392(9) .
C39 H39 0.9500 .
C39 C40 1.371(8) .
C40 H40 0.9500 .
C17 H17 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 C42 1.58(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.47(2) .
C43 C43 1.59(4) 2_576
C43 H43A 0.9900 .
C43 H43B 0.9900 .
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_4
Ni1 N1 C2 C1 -12.1(8) .
Ni1 N1 C2 C3 176.4(4) .
Ni1 N1 C5 C6 -5.5(8) .
Ni1 N1 C5 C9 -178.2(4) .
Ni1 N2 C7 C6 15.0(8) .
Ni1 N2 C7 C8 -174.9(4) .
Ni1 N2 C10 C11 8.4(9) .
Ni1 N2 C10 C17 176.7(4) .
Ni1 N3 C12 C11 -11.3(8) .
Ni1 N3 C12 C13 177.3(4) .
Ni1 N3 C15 C14 -179.9(4) .
Ni1 N3 C15 C16 -6.0(8) .
Ni1 N4 C4 C16 14.3(7) .
Ni1 N4 C4 C18 -171.9(3) .
Ni1 N4 C20 C1 3.8(8) .
Ni1 N4 C20 C19 173.9(4) .
P1 O2 C21 C22 149.0(9) .
P1 O3 C23 C24 159.2(5) .
P1 C1 C2 N1 172.5(4) .
P1 C1 C2 C3 -17.3(8) .
P1 C1 C20 N4 -168.5(4) .
P1 C1 C20 C19 22.8(8) .
P2 O5 C31 C32 -170.2(6) .
P2 O6 C33 C34 -169.1(6) .
P2 C11 C12 N3 177.4(4) .
P2 C11 C12 C13 -12.7(8) .
O1 P1 O2 C21 54.7(6) .
O1 P1 O3 C23 -58.0(5) .
O1 P1 C1 C2 -171.7(5) .
O1 P1 C1 C20 11.8(6) .
O2 P1 O3 C23 179.2(5) .
O2 P1 C1 C2 -44.6(5) .
O2 P1 C1 C20 138.9(5) .
O3 P1 O2 C21 177.5(5) .
O3 P1 C1 C2 58.6(5) .
O3 P1 C1 C20 -118.0(5) .
O4 P2 O5 C31 -54.5(6) .
O4 P2 O6 C33 -66.5(6) .
O4 P2 C11 C10 15.8(6) .
O4 P2 C11 C12 -172.8(4) .
O5 P2 O6 C33 57.7(6) .
O5 P2 C11 C10 -111.2(5) .
O5 P2 C11 C12 60.2(5) .
O6 P2 O5 C31 180.0(5) .
O6 P2 C11 C10 141.1(5) .
O6 P2 C11 C12 -47.5(5) .
N1 C2 C3 C9 2.8(7) .
N1 C5 C6 C7 -11.2(9) .
N1 C5 C6 C25A 177.6(6) .
N1 C5 C6 C25B 175.8(7) .
N1 C5 C9 C3 2.2(7) .
N2 Ni1 N3 C12 23.0(5) .
N2 Ni1 N3 C15 -159.0(4) .
N2 C7 C8 C17 -3.6(8) .
N2 C10 C11 P2 -176.1(4) .
N2 C10 C11 C12 12.7(9) .
N2 C10 C17 C8 -1.3(8) .
N3 C12 C13 C14 3.3(7) .
N3 C15 C16 C4 -12.3(8) .
N3 C15 C16 C35 173.5(5) .
N4 Ni1 N3 C12 -158.3(5) .
N4 Ni1 N3 C15 19.7(4) .
N4 C4 C16 C15 7.9(8) .
N4 C4 C16 C35 -178.0(5) .
N4 C4 C18 C19 -3.7(6) .
C1 P1 O2 C21 -70.5(6) .
C1 P1 O3 C23 70.0(5) .
C1 C2 C3 C9 -168.6(6) .
C2 N1 C5 C6 172.4(5) .
C2 N1 C5 C9 -0.4(6) .
C2 C1 C20 N4 15.0(9) .
C2 C1 C20 C19 -153.6(6) .
C2 C3 C9 C5 -3.0(7) .
C4 N4 C20 C1 -170.6(5) .
C4 N4 C20 C19 -0.4(6) .
C4 C16 C35 C36 126.2(6) .
C4 C16 C35 C40 -58.0(7) .
C4 C18 C19 C20 3.3(6) .
C5 N1 C2 C1 170.0(6) .
C5 N1 C2 C3 -1.4(6) .
C5 C6 C7 N2 6.2(9) .
C5 C6 C7 C8 -162.2(6) .
C5 C6 C25A C26A -63.6(7) .
C5 C6 C25A C30A 120.5(6) .
C5 C6 C25B C26B -112.6(9) .
C5 C6 C25B C30B 63.4(10) .
C6 C5 C9 C3 -170.5(6) .
C6 C7 C8 C17 166.3(6) .
C6 C25A C26A C27A -175.9(7) .
C6 C25A C30A C29A 175.9(7) .
C6 C25B C26B C27B 175.8(10) .
C6 C25B C30B C29B -176.0(10) .
C7 N2 C10 C11 -169.3(6) .
C7 N2 C10 C17 -1.0(7) .
C7 C6 C25A C26A 125.6(6) .
C7 C6 C25A C30A -50.3(8) .
C7 C6 C25B C26B 73.7(9) .
C7 C6 C25B C30B -110.3(8) .
C7 C8 C17 C10 2.9(8) .
C9 C5 C6 C7 160.5(6) .
C9 C5 C6 C25A -10.7(8) .
C9 C5 C6 C25B -12.5(11) .
C10 N2 C7 C6 -167.3(6) .
C10 N2 C7 C8 2.8(6) .
C10 C11 C12 N3 -11.3(9) .
C10 C11 C12 C13 158.5(6) .
C11 P2 O5 C31 74.0(5) .
C11 P2 O6 C33 167.8(6) .
C11 C10 C17 C8 166.7(7) .
C11 C12 C13 C14 -167.8(6) .
C12 N3 C15 C14 -1.5(6) .
C12 N3 C15 C16 172.4(5) .
C12 C13 C14 C15 -4.1(7) .
C13 C14 C15 N3 3.6(7) .
C13 C14 C15 C16 -170.5(5) .
C14 C15 C16 C4 160.8(5) .
C14 C15 C16 C35 -13.4(8) .
C15 N3 C12 C11 170.3(5) .
C15 N3 C12 C13 -1.0(6) .
C15 C16 C35 C36 -59.6(7) .
C15 C16 C35 C40 116.2(6) .
C16 C4 C18 C19 169.9(5) .
C16 C35 C36 C37 176.4(6) .
C16 C35 C40 C39 -177.1(5) .
C18 C4 C16 C15 -164.9(5) .
C18 C4 C16 C35 9.1(8) .
C18 C19 C20 N4 -1.9(6) .
C18 C19 C20 C1 168.2(5) .
C20 N4 C4 C16 -171.2(5) .
C20 N4 C4 C18 2.5(6) .
C20 C1 C2 N1 -10.9(9) .
C20 C1 C2 C3 159.3(6) .
C25A C6 C7 N2 176.2(6) .
C25A C6 C7 C8 7.8(10) .
C25A C6 C25B C26B -119(3) .
C25A C6 C25B C30B 57(2) .
C25A C26A C27A C28A 0.0 .
C26A C25A C30A C29A 0.0 .
C26A C27A C28A C29A 0.0 .
C27A C28A C29A C30A 0.0 .
C28A C29A C30A C25A 0.0 .
C30A C25A C26A C27A 0.0 .
C25B C6 C7 N2 -179.7(7) .
C25B C6 C7 C8 11.8(9) .
C25B C6 C25A C26A 111(3) .
C25B C6 C25A C30A -65(3) .
C25B C26B C27B C28B 0.0 .
C26B C25B C30B C29B 0.0 .
C26B C27B C28B C29B 0.0 .
C27B C28B C29B C30B 0.0 .
C28B C29B C30B C25B 0.0 .
C30B C25B C26B C27B 0.0 .
C35 C36 C37 C38 0.0(10) .
C36 C35 C40 C39 -1.2(9) .
C36 C37 C38 C39 0.4(10) .
C37 C38 C39 C40 -1.3(10) .
C38 C39 C40 C35 1.7(10) .
C40 C35 C36 C37 0.3(9) .
C17 C10 C11 P2 17.7(9) .
C17 C10 C11 C12 -153.5(7) .
C41 C42 C43 C43 -174(2) 2_576
