#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178696 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/07/4080722.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_4080722
loop_
_publ_author_name
'Dong, Qingsong'
'Su, Ji-Hu'
'Gong, Shida'
'Li, Qian-Shu'
'Zhao, Yanxia'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Nickel Complexes with Two Types of Noninnocent Ligands: α-Diimine and
 Phenazine
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2866
_journal_paper_doi               10.1021/om400130m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C84 H128 K2 N6 Ni2 O6'
_chemical_formula_weight         1513.54
_chemical_name_systematic
; 
 ? 
;
_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                94.520(2)
_cell_angle_beta                 107.634(2)
_cell_angle_gamma                102.176(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7791(17)
_cell_length_b                   13.479(2)
_cell_length_c                   15.832(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2117.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15195
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0509
_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)+(0.0934P)²+2.0712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                6956
_reflns_number_total             8187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400130m_si_002.cif
_cod_data_source_block           2
_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 2.3.1 from
2005-06-27.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2117.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080722
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
Ni1 Ni 0.24493(3) 0.36040(2) 0.31907(2) 0.02345(13) Uani 1 1 d .
K1 K 0.42799(7) 0.63150(5) 0.36585(5) 0.03655(18) Uani 1 1 d .
O1 O 0.6578(3) 0.7655(2) 0.3860(2) 0.0636(8) Uani 1 1 d .
O2 O 0.4597(3) 0.8250(2) 0.4477(2) 0.0568(7) Uani 1 1 d .
O3 O 0.4228(6) 0.1970(3) 0.9824(4) 0.1170(16) Uani 1 1 d .
N1 N 0.1231(2) 0.23378(16) 0.25028(14) 0.0234(5) Uani 1 1 d .
N2 N 0.1606(2) 0.41327(16) 0.21017(15) 0.0240(5) Uani 1 1 d .
N3 N 0.6110(2) 0.56446(17) 0.57506(15) 0.0257(5) Uani 1 1 d .
C1 C 0.0454(3) 0.2420(2) 0.16760(18) 0.0271(6) Uani 1 1 d .
C2 C 0.0664(3) 0.3412(2) 0.14506(19) 0.0292(6) Uani 1 1 d .
C3 C -0.0566(4) 0.1521(2) 0.1047(2) 0.0433(8) Uani 1 1 d .
H3A H -0.0288 0.1366 0.0541 0.065 Uiso 1 1 calc R
H3B H -0.1421 0.1686 0.0845 0.065 Uiso 1 1 calc R
H3C H -0.0641 0.0935 0.1353 0.065 Uiso 1 1 calc R
C4 C -0.0094(4) 0.3645(3) 0.0552(2) 0.0428(8) Uani 1 1 d .
H4A H 0.0159 0.4370 0.0542 0.064 Uiso 1 1 calc R
H4B H -0.1041 0.3434 0.0452 0.064 Uiso 1 1 calc R
H4C H 0.0118 0.3281 0.0090 0.064 Uiso 1 1 calc R
C5 C 0.1095(3) 0.1367(2) 0.28032(18) 0.0255(6) Uani 1 1 d .
C6 C 0.1848(3) 0.0690(2) 0.2614(2) 0.0318(6) Uani 1 1 d .
C7 C 0.1754(3) -0.0234(2) 0.2966(2) 0.0379(7) Uani 1 1 d .
H7 H 0.2244 -0.0686 0.2846 0.045 Uiso 1 1 calc R
C8 C 0.0947(4) -0.0490(2) 0.3491(2) 0.0406(8) Uani 1 1 d .
H8 H 0.0908 -0.1101 0.3727 0.049 Uiso 1 1 calc R
C9 C 0.0198(4) 0.0175(2) 0.3659(2) 0.0380(7) Uani 1 1 d .
H9 H -0.0352 0.0000 0.4005 0.046 Uiso 1 1 calc R
C10 C 0.0253(3) 0.1101(2) 0.3320(2) 0.0317(6) Uani 1 1 d .
C11 C -0.0611(4) 0.1799(3) 0.3496(2) 0.0405(8) Uani 1 1 d .
H11 H -0.0454 0.2393 0.3188 0.049 Uiso 1 1 calc R
C12 C -0.2100(4) 0.1267(4) 0.3115(4) 0.0679(12) Uani 1 1 d .
H12A H -0.2341 0.1055 0.2481 0.102 Uiso 1 1 calc R
H12B H -0.2615 0.1735 0.3222 0.102 Uiso 1 1 calc R
H12C H -0.2284 0.0677 0.3400 0.102 Uiso 1 1 calc R
C13 C -0.0210(5) 0.2201(3) 0.4493(3) 0.0640(12) Uani 1 1 d .
H13A H -0.0713 0.2688 0.4578 0.096 Uiso 1 1 calc R
H13B H 0.0733 0.2530 0.4721 0.096 Uiso 1 1 calc R
H13C H -0.0397 0.1639 0.4809 0.096 Uiso 1 1 calc R
C14 C 0.2724(4) 0.0932(3) 0.2022(2) 0.0417(8) Uani 1 1 d .
H14 H 0.2671 0.1607 0.1846 0.050 Uiso 1 1 calc R
C15 C 0.4182(4) 0.0977(4) 0.2514(3) 0.0630(11) Uani 1 1 d .
H15A H 0.4518 0.1506 0.3027 0.094 Uiso 1 1 calc R
H15B H 0.4699 0.1125 0.2121 0.094 Uiso 1 1 calc R
H15C H 0.4253 0.0328 0.2707 0.094 Uiso 1 1 calc R
C16 C 0.2205(5) 0.0138(4) 0.1165(3) 0.0619(11) Uani 1 1 d .
H16A H 0.2721 0.0335 0.0780 0.093 Uiso 1 1 calc R
H16B H 0.1277 0.0107 0.0860 0.093 Uiso 1 1 calc R
H16C H 0.2291 -0.0524 0.1320 0.093 Uiso 1 1 calc R
C17 C 0.1962(3) 0.5167(2) 0.19627(18) 0.0268(6) Uani 1 1 d .
C18 C 0.2989(3) 0.5480(2) 0.1589(2) 0.0332(6) Uani 1 1 d .
C19 C 0.3382(4) 0.6519(2) 0.1512(2) 0.0424(8) Uani 1 1 d .
H19 H 0.4077 0.6741 0.1237 0.051 Uiso 1 1 calc R
C20 C 0.2781(4) 0.7229(2) 0.1790(3) 0.0463(9) Uani 1 1 d .
H20 H 0.3081 0.7954 0.1740 0.056 Uiso 1 1 calc R
C21 C 0.1779(4) 0.6925(2) 0.2159(2) 0.0418(8) Uani 1 1 d .
H21 H 0.1354 0.7436 0.2349 0.050 Uiso 1 1 calc R
C22 C 0.1354(3) 0.5894(2) 0.2266(2) 0.0309(6) Uani 1 1 d .
C23 C 0.0266(3) 0.5569(2) 0.2686(2) 0.0386(7) Uani 1 1 d .
H23 H 0.0378 0.4929 0.2918 0.046 Uiso 1 1 calc R
C24 C -0.1133(4) 0.5342(5) 0.2001(3) 0.0802(16) Uani 1 1 d .
H24A H -0.1269 0.5951 0.1749 0.120 Uiso 1 1 calc R
H24B H -0.1789 0.5126 0.2288 0.120 Uiso 1 1 calc R
H24C H -0.1223 0.4807 0.1533 0.120 Uiso 1 1 calc R
C25 C 0.0378(4) 0.6343(3) 0.3470(3) 0.0519(9) Uani 1 1 d .
H25A H 0.1268 0.6490 0.3897 0.078 Uiso 1 1 calc R
H25B H -0.0264 0.6066 0.3751 0.078 Uiso 1 1 calc R
H25C H 0.0202 0.6964 0.3258 0.078 Uiso 1 1 calc R
C26 C 0.3681(4) 0.4720(3) 0.1281(2) 0.0416(8) Uani 1 1 d .
H26 H 0.3411 0.4075 0.1499 0.050 Uiso 1 1 calc R
C27 C 0.3225(5) 0.4497(4) 0.0260(3) 0.0764(15) Uani 1 1 d .
H27A H 0.2265 0.4248 0.0028 0.115 Uiso 1 1 calc R
H27B H 0.3634 0.3988 0.0079 0.115 Uiso 1 1 calc R
H27C H 0.3488 0.5117 0.0029 0.115 Uiso 1 1 calc R
C28 C 0.5204(4) 0.5083(3) 0.1661(3) 0.0493(9) Uani 1 1 d .
H28A H 0.5501 0.5689 0.1425 0.074 Uiso 1 1 calc R
H28B H 0.5595 0.4552 0.1496 0.074 Uiso 1 1 calc R
H28C H 0.5478 0.5235 0.2303 0.074 Uiso 1 1 calc R
C29 C 0.5235(3) 0.4436(2) 0.43187(17) 0.0260(6) Uani 1 1 d .
C30 C 0.5541(3) 0.3894(2) 0.3649(2) 0.0359(7) Uani 1 1 d .
H30 H 0.4840 0.3479 0.3171 0.043 Uiso 1 1 calc R
C31 C 0.6850(4) 0.3955(3) 0.3671(2) 0.0378(7) Uani 1 1 d .
H31 H 0.7017 0.3588 0.3212 0.045 Uiso 1 1 calc R
C32 C 0.7905(3) 0.4559(3) 0.4377(2) 0.0385(7) Uani 1 1 d .
H32 H 0.8787 0.4593 0.4404 0.046 Uiso 1 1 calc R
C33 C 0.7633(3) 0.5121(2) 0.5051(2) 0.0341(7) Uani 1 1 d .
H33 H 0.8349 0.5535 0.5521 0.041 Uiso 1 1 calc R
C34 C 0.6332(3) 0.5084(2) 0.50421(17) 0.0249(6) Uani 1 1 d .
C35 C 0.7319(6) 0.7625(5) 0.3292(4) 0.098(2) Uani 1 1 d .
H35A H 0.6996 0.7982 0.2801 0.146 Uiso 1 1 calc R
H35B H 0.7233 0.6923 0.3064 0.146 Uiso 1 1 calc R
H35C H 0.8247 0.7948 0.3613 0.146 Uiso 1 1 calc R
C36 C 0.6783(5) 0.8600(4) 0.4356(4) 0.0731(14) Uani 1 1 d .
H36A H 0.6572 0.9089 0.3951 0.088 Uiso 1 1 calc R
H36B H 0.7724 0.8838 0.4717 0.088 Uiso 1 1 calc R
C37 C 0.5958(5) 0.8566(4) 0.4949(3) 0.0722(14) Uani 1 1 d .
H37A H 0.6197 0.8100 0.5372 0.087 Uiso 1 1 calc R
H37B H 0.6154 0.9244 0.5289 0.087 Uiso 1 1 calc R
C38 C 0.3756(5) 0.8316(4) 0.4998(3) 0.0628(11) Uani 1 1 d .
H38A H 0.3824 0.7811 0.5393 0.094 Uiso 1 1 calc R
H38B H 0.2843 0.8194 0.4610 0.094 Uiso 1 1 calc R
H38C H 0.4027 0.8989 0.5345 0.094 Uiso 1 1 calc R
C39 C 0.6312(9) 0.2566(6) 1.0950(6) 0.116(2) Uani 1 1 d .
H39A H 0.6581 0.3180 1.0714 0.174 Uiso 1 1 calc R
H39B H 0.7095 0.2367 1.1295 0.174 Uiso 1 1 calc R
H39C H 0.5795 0.2693 1.1327 0.174 Uiso 1 1 calc R
C40 C 0.5483(7) 0.1729(5) 1.0199(5) 0.099(2) Uani 1 1 d .
H40A H 0.5923 0.1685 0.9751 0.119 Uiso 1 1 calc R
H40B H 0.5354 0.1076 1.0418 0.119 Uiso 1 1 calc R
C41 C 0.3358(11) 0.1193(6) 0.9070(5) 0.151(4) Uani 1 1 d .
H41A H 0.3260 0.0512 0.9239 0.181 Uiso 1 1 calc R
H41B H 0.3700 0.1206 0.8570 0.181 Uiso 1 1 calc R
C42 C 0.1995(10) 0.1518(7) 0.8835(6) 0.170(5) Uani 1 1 d .
H42A H 0.1806 0.1684 0.9377 0.255 Uiso 1 1 calc R
H42B H 0.1285 0.0961 0.8451 0.255 Uiso 1 1 calc R
H42C H 0.2057 0.2108 0.8533 0.255 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'
K K 0.2009 0.2494 '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 N3 151.03(10) . 2_666
N1 Ni1 N2 81.33(9) . .
N3 Ni1 N2 127.52(9) 2_666 .
N1 Ni1 K1 157.96(7) . .
N3 Ni1 K1 50.64(7) 2_666 .
N2 Ni1 K1 76.89(7) . .
O1 K1 O2 63.55(9) . .
O1 K1 N3 128.25(9) . 2_666
O2 K1 N3 132.36(8) . 2_666
O1 K1 C34 127.42(10) . 2_666
O2 K1 C34 105.22(9) . 2_666
N3 K1 C34 27.59(7) 2_666 2_666
O1 K1 C29 102.24(10) . .
O2 K1 C29 133.43(9) . .
N3 K1 C29 27.01(7) 2_666 .
C34 K1 C29 46.09(7) 2_666 .
O1 K1 C17 131.35(9) . .
O2 K1 C17 125.82(8) . .
N3 K1 C17 83.37(7) 2_666 .
C34 K1 C17 97.98(8) 2_666 .
C29 K1 C17 97.52(7) . .
O1 K1 C18 106.08(9) . .
O2 K1 C18 126.75(9) . .
N3 K1 C18 96.40(7) 2_666 .
C34 K1 C18 118.22(8) 2_666 .
C29 K1 C18 99.54(8) . .
C17 K1 C18 26.17(8) . .
O1 K1 C22 133.39(10) . .
O2 K1 C22 101.13(8) . .
N3 K1 C22 95.40(7) 2_666 .
C34 K1 C22 98.61(8) 2_666 .
C29 K1 C22 116.88(8) . .
C17 K1 C22 26.22(8) . .
C18 K1 C22 45.84(8) . .
O1 K1 C19 87.62(10) . .
O2 K1 C19 103.57(9) . .
N3 K1 C19 121.36(8) 2_666 .
C34 K1 C19 142.08(8) 2_666 .
C29 K1 C19 120.67(8) . .
C17 K1 C19 44.53(8) . .
C18 K1 C19 25.00(8) . .
C22 K1 C19 51.57(9) . .
O1 K1 C21 109.94(10) . .
O2 K1 C21 81.85(9) . .
N3 K1 C21 120.33(8) 2_666 .
C34 K1 C21 119.31(9) 2_666 .
C29 K1 C21 141.07(8) . .
C17 K1 C21 44.37(8) . .
C18 K1 C21 51.22(9) . .
C22 K1 C21 25.03(8) . .
C19 K1 C21 42.49(9) . .
O1 K1 C29 103.41(9) . 2_666
O2 K1 C29 87.59(8) . 2_666
N3 K1 C29 46.19(6) 2_666 2_666
C34 K1 C29 25.30(7) 2_666 2_666
C29 K1 C29 50.89(9) . 2_666
C17 K1 C29 123.27(7) . 2_666
C18 K1 C29 142.22(8) . 2_666
C22 K1 C29 120.43(8) . 2_666
C19 K1 C29 167.06(8) . 2_666
C21 K1 C29 135.45(9) . 2_666
O1 K1 C20 89.88(10) . .
O2 K1 C20 83.45(9) . .
N3 K1 C20 134.40(8) 2_666 .
C34 K1 C20 141.99(9) 2_666 .
C29 K1 C20 142.84(8) . .
C17 K1 C20 51.04(8) . .
C18 K1 C20 43.35(8) . .
C22 K1 C20 43.58(8) . .
C19 K1 C20 23.81(9) . .
C21 K1 C20 23.84(9) . .
C29 K1 C20 158.64(9) 2_666 .
C35 O1 C36 116.0(4) . .
C35 O1 K1 124.4(3) . .
C36 O1 K1 115.8(2) . .
C37 O2 C38 114.8(3) . .
C37 O2 K1 103.7(3) . .
C38 O2 K1 114.2(3) . .
C40 O3 C41 110.7(7) . .
C1 N1 C5 119.6(2) . .
C1 N1 Ni1 115.02(18) . .
C5 N1 Ni1 125.34(17) . .
C2 N2 C17 121.1(2) . .
C2 N2 Ni1 114.26(18) . .
C17 N2 Ni1 124.60(18) . .
C29 N3 C34 116.1(2) 2_666 .
C29 N3 Ni1 120.86(18) 2_666 2_666
C34 N3 Ni1 122.89(19) . 2_666
C29 N3 K1 84.88(15) 2_666 2_666
C34 N3 K1 82.55(14) . 2_666
Ni1 N3 K1 97.86(9) 2_666 2_666
N1 C1 C2 114.9(2) . .
N1 C1 C3 122.7(3) . .
C2 C1 C3 122.4(3) . .
N2 C2 C1 114.5(2) . .
N2 C2 C4 123.2(3) . .
C1 C2 C4 122.3(3) . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 120.2(3) . .
C10 C5 N1 119.9(2) . .
C6 C5 N1 119.9(3) . .
C7 C6 C5 118.5(3) . .
C7 C6 C14 119.9(3) . .
C5 C6 C14 121.6(3) . .
C8 C7 C6 121.5(3) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 119.3(3) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C8 C9 C10 121.3(3) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C5 119.2(3) . .
C9 C10 C11 120.0(3) . .
C5 C10 C11 120.9(3) . .
C12 C11 C10 111.7(3) . .
C12 C11 C13 110.9(3) . .
C10 C11 C13 111.4(3) . .
C12 C11 H11 107.6 . .
C10 C11 H11 107.6 . .
C13 C11 H11 107.6 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C6 111.8(3) . .
C15 C14 C16 109.9(3) . .
C6 C14 C16 110.7(3) . .
C15 C14 H14 108.1 . .
C6 C14 H14 108.1 . .
C16 C14 H14 108.1 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C22 120.5(3) . .
C18 C17 N2 119.9(3) . .
C22 C17 N2 119.4(3) . .
C18 C17 K1 79.71(17) . .
C22 C17 K1 79.83(17) . .
N2 C17 K1 106.63(16) . .
C19 C18 C17 118.8(3) . .
C19 C18 C26 119.7(3) . .
C17 C18 C26 121.5(3) . .
C19 C18 K1 83.1(2) . .
C17 C18 K1 74.12(16) . .
C26 C18 K1 112.3(2) . .
C20 C19 C18 121.1(3) . .
C20 C19 K1 81.6(2) . .
C18 C19 K1 71.94(18) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
K1 C19 H19 119.4 . .
C19 C20 C21 120.1(3) . .
C19 C20 K1 74.6(2) . .
C21 C20 K1 75.3(2) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
K1 C20 H20 119.9 . .
C20 C21 C22 121.4(3) . .
C20 C21 K1 80.9(2) . .
C22 C21 K1 71.44(18) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
K1 C21 H21 119.3 . .
C21 C22 C17 118.0(3) . .
C21 C22 C23 121.1(3) . .
C17 C22 C23 120.9(3) . .
C21 C22 K1 83.5(2) . .
C17 C22 K1 73.95(17) . .
C23 C22 K1 112.8(2) . .
C25 C23 C24 109.9(3) . .
C25 C23 C22 113.0(3) . .
C24 C23 C22 111.9(3) . .
C25 C23 H23 107.3 . .
C24 C23 H23 107.3 . .
C22 C23 H23 107.3 . .
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 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C18 C26 C28 112.4(3) . .
C18 C26 C27 110.7(3) . .
C28 C26 C27 110.2(3) . .
C18 C26 H26 107.8 . .
C28 C26 H26 107.8 . .
C27 C26 H26 107.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 N3 119.6(3) . 2_666
C30 C29 C34 117.8(3) . .
N3 C29 C34 122.5(2) 2_666 .
C30 C29 K1 110.26(19) . .
N3 C29 K1 68.10(14) 2_666 .
C34 C29 K1 90.88(16) . .
C30 C29 K1 120.56(19) . 2_666
N3 C29 K1 88.22(15) 2_666 2_666
C34 C29 K1 64.16(14) . 2_666
K1 C29 K1 129.11(9) . 2_666
C31 C30 C29 122.4(3) . .
C31 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
C32 C31 C30 119.8(3) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 119.2(3) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C34 C33 C32 122.3(3) . .
C34 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C33 C34 N3 120.1(2) . .
C33 C34 C29 118.5(3) . .
N3 C34 C29 121.3(3) . .
C33 C34 K1 108.12(18) . 2_666
N3 C34 K1 69.87(14) . 2_666
C29 C34 K1 90.54(16) . 2_666
C33 C34 K1 122.85(19) . .
N3 C34 K1 85.96(15) . .
C29 C34 K1 64.23(14) . .
K1 C34 K1 128.95(9) 2_666 .
O1 C35 H35A 109.5 . .
O1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O1 C36 C37 112.6(4) . .
O1 C36 H36A 109.1 . .
C37 C36 H36A 109.1 . .
O1 C36 H36B 109.1 . .
C37 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
O2 C37 C36 112.3(4) . .
O2 C37 H37A 109.1 . .
C36 C37 H37A 109.1 . .
O2 C37 H37B 109.1 . .
C36 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
O2 C38 H38A 109.5 . .
O2 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O2 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O3 C40 C39 107.0(6) . .
O3 C40 H40A 110.3 . .
C39 C40 H40A 110.3 . .
O3 C40 H40B 110.3 . .
C39 C40 H40B 110.3 . .
H40A C40 H40B 108.6 . .
O3 C41 C42 102.7(8) . .
O3 C41 H41A 111.2 . .
C42 C41 H41A 111.2 . .
O3 C41 H41B 111.2 . .
C42 C41 H41B 111.2 . .
H41A C41 H41B 109.1 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.928(2) .
Ni1 N3 1.934(2) 2_666
Ni1 N2 1.955(2) .
Ni1 K1 3.6661(9) .
K1 O1 2.653(3) .
K1 O2 2.725(3) .
K1 N3 2.861(2) 2_666
K1 C34 3.022(3) 2_666
K1 C29 3.071(3) .
K1 C17 3.082(3) .
K1 C18 3.152(3) .
K1 C22 3.156(3) .
K1 C19 3.291(4) .
K1 C21 3.308(4) .
K1 C29 3.357(3) 2_666
K1 C20 3.377(4) .
O1 C35 1.376(6) .
O1 C36 1.381(5) .
O2 C37 1.384(5) .
O2 C38 1.408(5) .
O3 C40 1.421(8) .
O3 C41 1.453(9) .
N1 C1 1.351(4) .
N1 C5 1.421(3) .
N2 C2 1.353(4) .
N2 C17 1.419(3) .
N3 C29 1.401(4) 2_666
N3 C34 1.411(4) .
N3 Ni1 1.934(2) 2_666
N3 K1 2.861(2) 2_666
C1 C2 1.401(4) .
C1 C3 1.501(4) .
C2 C4 1.504(4) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C10 1.408(4) .
C5 C6 1.414(4) .
C6 C7 1.401(4) .
C6 C14 1.527(5) .
C7 C8 1.386(5) .
C7 H7 0.9300 .
C8 C9 1.387(5) .
C8 H8 0.9300 .
C9 C10 1.393(4) .
C9 H9 0.9300 .
C10 C11 1.522(4) .
C11 C12 1.521(6) .
C11 C13 1.525(6) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.514(6) .
C14 C16 1.535(5) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.413(4) .
C17 C22 1.417(4) .
C18 C19 1.401(4) .
C18 C26 1.518(4) .
C19 C20 1.378(5) .
C19 H19 0.9800 .
C20 C21 1.382(5) .
C20 H20 0.9800 .
C21 C22 1.408(4) .
C21 H21 0.9800 .
C22 C23 1.521(5) .
C23 C25 1.515(5) .
C23 C24 1.519(6) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C28 1.521(6) .
C26 C27 1.526(5) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.399(4) .
C29 N3 1.401(4) 2_666
C29 C34 1.435(4) .
C29 K1 3.357(3) 2_666
C30 C31 1.386(5) .
C30 H30 0.9300 .
C31 C32 1.379(5) .
C31 H31 0.9300 .
C32 C33 1.398(5) .
C32 H32 0.9300 .
C33 C34 1.389(4) .
C33 H33 0.9300 .
C34 K1 3.022(3) 2_666
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.472(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.485(10) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.567(14) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
