#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:12:09 +0100 (vie 06 de nov de 2020) $
#$Revision: 258830 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/53/7705315.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_7705315
loop_
_publ_author_name
'Tretiakov, Serhii'
'Damen, Johannes A. M.'
'Lutz, Martin'
'Moret, Marc-Etienne'
_publ_section_title
;
 A dianionic C₃-symmetric scorpionate: synthesis and
 coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13549
_journal_page_last               13556
_journal_paper_doi               10.1039/d0dt02601h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43 H39 N6 Ni P, 0.3(C6 H14)'
_chemical_formula_sum            'C44.8 H43.2 N6 Ni P'
_chemical_formula_weight         755.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.027(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.314(3)
_cell_length_b                   17.888(2)
_cell_length_c                   19.297(2)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.30
_cell_volume                     7724.1(15)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       Apex3
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2211
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.297
_diffrn_reflns_theta_max         23.297
_diffrn_reflns_theta_min         0.910
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     1829
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1032P)²+11.9404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5916
_reflns_number_total             11139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02601h2.cif
_cod_data_source_block           l1011a
_cod_depositor_comments
'Adding full bibliography for 7705312--7705317.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44.80 H43.20 N6 Ni P'
_cod_database_code               7705315
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.45750(6) 0.19635(8) 0.28601(8) 0.0201(4) Uani 1 1 d . . . . .
P1 P 0.34662(13) 0.15458(17) 0.12993(17) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.2863(5) 0.1312(7) 0.0442(7) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.291543 0.156449 0.002170 0.047 Uiso 1 1 calc R U . . .
H1B H 0.248521 0.147195 0.046659 0.047 Uiso 1 1 calc R U . . .
H1C H 0.285469 0.076950 0.036552 0.047 Uiso 1 1 calc R U . . .
N11 N 0.3977(3) 0.1051(4) 0.2706(4) 0.019(2) Uani 1 1 d D . . . .
C11 C 0.3475(4) 0.0965(5) 0.2042(4) 0.019(3) Uani 1 1 d D U . . .
C21 C 0.3099(4) 0.0388(5) 0.2061(5) 0.022(2) Uani 1 1 d D U . . .
C31 C 0.3379(4) 0.0085(5) 0.2797(5) 0.024(3) Uani 1 1 d D U . . .
C41 C 0.3242(4) -0.0525(5) 0.3167(5) 0.033(3) Uani 1 1 d D U . . .
H41 H 0.288757 -0.080617 0.291947 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3620(5) -0.0707(6) 0.3879(5) 0.039(3) Uani 1 1 d D U . . .
H51 H 0.352982 -0.112043 0.412544 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4146(4) -0.0287(5) 0.4257(5) 0.033(3) Uani 1 1 d D U . . .
H61 H 0.440336 -0.041732 0.475610 0.040 Uiso 1 1 calc R U . . .
C71 C 0.4288(4) 0.0308(5) 0.3909(5) 0.026(3) Uani 1 1 d D U . . .
H71 H 0.464072 0.058914 0.416817 0.031 Uiso 1 1 calc R U . . .
C81 C 0.3915(4) 0.0501(5) 0.3174(4) 0.018(2) Uani 1 1 d D U . . .
C91 C 0.2517(4) 0.0110(6) 0.1481(6) 0.035(3) Uani 1 1 d D U . . .
H91A H 0.224114 0.053086 0.128814 0.053 Uiso 1 1 calc R U . . .
H91B H 0.234169 -0.025719 0.171254 0.053 Uiso 1 1 calc R U . . .
H91C H 0.258890 -0.012545 0.106582 0.053 Uiso 1 1 calc R U . . .
N12 N 0.3830(4) 0.2654(4) 0.2281(4) 0.022(2) Uani 1 1 d D U . . .
C12 C 0.3422(4) 0.2486(4) 0.1563(5) 0.018(3) Uani 1 1 d D U . . .
C22 C 0.3039(4) 0.3069(4) 0.1206(4) 0.021(2) Uani 1 1 d D U . . .
C32 C 0.3218(4) 0.3662(4) 0.1736(5) 0.022(2) Uani 1 1 d D U . . .
C42 C 0.3006(4) 0.4396(4) 0.1730(5) 0.026(3) Uani 1 1 d D U . . .
H42 H 0.268131 0.457812 0.130103 0.031 Uiso 1 1 calc R U . . .
C52 C 0.3269(5) 0.4843(5) 0.2341(5) 0.031(3) Uani 1 1 d D U . . .
H52 H 0.313043 0.534084 0.233497 0.038 Uiso 1 1 calc R U . . .
C62 C 0.3749(5) 0.4574(5) 0.2987(5) 0.033(3) Uani 1 1 d D U . . .
H62 H 0.392927 0.489394 0.340912 0.039 Uiso 1 1 calc R U . . .
C72 C 0.3955(4) 0.3855(5) 0.3010(5) 0.026(3) Uani 1 1 d D U . . .
H72 H 0.426839 0.367461 0.345151 0.031 Uiso 1 1 calc R U . . .
C82 C 0.3702(4) 0.3393(4) 0.2385(4) 0.020(2) Uani 1 1 d D U . . .
C92 C 0.2569(4) 0.3139(6) 0.0426(5) 0.029(3) Uani 1 1 d D U . . .
H92A H 0.252959 0.266224 0.016083 0.044 Uiso 1 1 calc R U . . .
H92B H 0.268437 0.353109 0.015439 0.044 Uiso 1 1 calc R U . . .
H92C H 0.218680 0.326948 0.045328 0.044 Uiso 1 1 calc R U . . .
N13 N 0.4648(3) 0.1690(5) 0.1821(4) 0.021(2) Uani 1 1 d D U . . .
C13 C 0.4158(3) 0.1431(6) 0.1212(5) 0.020(2) Uani 1 1 d D U . . .
C23 C 0.4305(3) 0.1117(5) 0.0647(4) 0.020(2) Uani 1 1 d D U . . .
C33 C 0.4929(3) 0.1227(6) 0.0891(5) 0.024(2) Uani 1 1 d D U . . .
C43 C 0.5337(4) 0.1101(6) 0.0548(5) 0.027(3) Uani 1 1 d D U . . .
H43 H 0.520652 0.087880 0.006273 0.033 Uiso 1 1 calc R U . . .
C53 C 0.5920(4) 0.1300(6) 0.0918(5) 0.033(3) Uani 1 1 d D U . . .
H53 H 0.619719 0.121514 0.068969 0.039 Uiso 1 1 calc R U . . .
C63 C 0.6116(4) 0.1632(6) 0.1639(5) 0.033(3) Uani 1 1 d D U . . .
H63 H 0.652406 0.176864 0.188958 0.040 Uiso 1 1 calc R U . . .
C73 C 0.5728(3) 0.1762(6) 0.1983(5) 0.029(3) Uani 1 1 d D U . . .
H73 H 0.586700 0.198133 0.246999 0.035 Uiso 1 1 calc R U . . .
C83 C 0.5127(3) 0.1569(5) 0.1616(5) 0.019(2) Uani 1 1 d D U . . .
C93 C 0.3911(4) 0.0792(6) -0.0103(5) 0.029(3) Uani 1 1 d D U . . .
H93A H 0.361997 0.045203 -0.003530 0.044 Uiso 1 1 calc R U . . .
H93B H 0.415760 0.051503 -0.031410 0.044 Uiso 1 1 calc R U . . .
H93C H 0.370057 0.119586 -0.044676 0.044 Uiso 1 1 calc R U . . .
N14 N 0.5360(3) 0.1277(4) 0.3415(5) 0.027(2) Uani 1 1 d D U . . .
C14 C 0.5317(4) 0.0551(5) 0.3211(6) 0.028(3) Uani 1 1 d D U . . .
H14 H 0.496205 0.038932 0.281135 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5760(4) 0.0031(5) 0.3551(6) 0.040(3) Uani 1 1 d D U . . .
H24 H 0.570751 -0.047714 0.339431 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6281(4) 0.0263(6) 0.4122(6) 0.037(3) Uani 1 1 d D U . . .
H34 H 0.658568 -0.008479 0.439013 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6347(4) 0.1009(6) 0.4292(6) 0.041(3) Uani 1 1 d D U . . .
H44 H 0.671156 0.119149 0.465881 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5883(4) 0.1497(5) 0.3929(6) 0.031(3) Uani 1 1 d D U . . .
H54 H 0.593943 0.201294 0.405227 0.037 Uiso 1 1 calc R U . . .
N24 N 0.5124(4) 0.2962(4) 0.3028(4) 0.023(2) Uani 1 1 d D U . . .
C64 C 0.5392(5) 0.3329(5) 0.3682(5) 0.026(3) Uani 1 1 d D U . . .
H64 H 0.535967 0.312950 0.412070 0.032 Uiso 1 1 calc R U . . .
C74 C 0.5712(5) 0.3980(6) 0.3749(5) 0.036(3) Uani 1 1 d D U . . .
H74 H 0.588071 0.423275 0.421824 0.043 Uiso 1 1 calc R U . . .
C84 C 0.5783(5) 0.4257(6) 0.3124(5) 0.037(3) Uani 1 1 d D U . . .
H84 H 0.601942 0.468996 0.315890 0.044 Uiso 1 1 calc R U . . .
C94 C 0.5504(5) 0.3894(5) 0.2447(5) 0.033(3) Uani 1 1 d D U . . .
H94 H 0.553660 0.407836 0.200339 0.039 Uiso 1 1 calc R U . . .
C104 C 0.5177(5) 0.3257(5) 0.2423(5) 0.023(3) Uani 1 1 d D U . . .
H104 H 0.497874 0.301631 0.195140 0.028 Uiso 1 1 calc R U . . .
N34 N 0.4492(3) 0.2134(5) 0.3966(4) 0.024(2) Uani 1 1 d D U . . .
C114 C 0.4902(4) 0.2014(6) 0.4661(5) 0.028(3) Uani 1 1 d D U . . .
H114 H 0.530820 0.195976 0.472484 0.033 Uiso 1 1 calc R U . . .
C124 C 0.4765(4) 0.1964(6) 0.5288(5) 0.032(3) Uani 1 1 d D U . . .
H124 H 0.507247 0.189354 0.577270 0.039 Uiso 1 1 calc R U . . .
C134 C 0.4177(4) 0.2017(7) 0.5207(5) 0.039(3) Uani 1 1 d D U . . .
H134 H 0.407090 0.198620 0.563097 0.047 Uiso 1 1 calc R U . . .
C144 C 0.3751(4) 0.2116(6) 0.4495(5) 0.033(3) Uani 1 1 d D U . . .
H144 H 0.334006 0.214467 0.441400 0.040 Uiso 1 1 calc R U . . .
C154 C 0.3927(4) 0.2173(6) 0.3898(5) 0.026(3) Uani 1 1 d D U . . .
H154 H 0.362546 0.224478 0.340885 0.031 Uiso 1 1 calc R U . . .
Ni2 Ni 0.04874(6) 0.30325(8) 0.33561(8) 0.0191(4) Uani 1 1 d . . . . .
P2 P 0.15766(13) 0.34474(17) 0.28383(17) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.2175(5) 0.3665(7) 0.2557(7) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.213168 0.337287 0.210883 0.045 Uiso 1 1 calc R U . . .
H2B H 0.255676 0.354121 0.296676 0.045 Uiso 1 1 calc R U . . .
H2C H 0.216608 0.419901 0.244149 0.045 Uiso 1 1 calc R U . . .
N15 N 0.1072(3) 0.3962(4) 0.3738(5) 0.023(2) Uani 1 1 d D . . . .
C15 C 0.1557(4) 0.4072(5) 0.3540(6) 0.021(3) Uani 1 1 d D U . . .
C25 C 0.1888(4) 0.4711(5) 0.3853(6) 0.023(3) Uani 1 1 d D U . . .
C35 C 0.1589(4) 0.5034(5) 0.4278(5) 0.024(2) Uani 1 1 d D U . . .
C45 C 0.1674(5) 0.5708(5) 0.4690(6) 0.034(3) Uani 1 1 d D U . . .
H45 H 0.199385 0.603540 0.473489 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1287(4) 0.5880(6) 0.5022(6) 0.038(3) Uani 1 1 d D U . . .
H55 H 0.133976 0.633123 0.529985 0.046 Uiso 1 1 calc R U . . .
C65 C 0.0808(4) 0.5399(5) 0.4962(6) 0.029(3) Uani 1 1 d D U . . .
H65 H 0.055462 0.552290 0.521518 0.035 Uiso 1 1 calc R U . . .
C75 C 0.0705(4) 0.4757(5) 0.4542(5) 0.024(3) Uani 1 1 d D U . . .
H75 H 0.037283 0.444664 0.448595 0.029 Uiso 1 1 calc R U . . .
C85 C 0.1093(4) 0.4565(5) 0.4197(5) 0.021(3) Uani 1 1 d D U . . .
C95 C 0.2419(4) 0.5058(7) 0.3759(7) 0.035(3) Uani 1 1 d D U . . .
H95A H 0.269597 0.466379 0.375033 0.052 Uiso 1 1 calc R U . . .
H95B H 0.262182 0.539723 0.418081 0.052 Uiso 1 1 calc R U . . .
H95C H 0.228367 0.533808 0.328544 0.052 Uiso 1 1 calc R U . . .
N16 N 0.1229(3) 0.2346(4) 0.3513(5) 0.021(2) Uani 1 1 d D U . . .
C16 C 0.1633(4) 0.2518(4) 0.3191(6) 0.022(3) Uani 1 1 d D U . . .
C26 C 0.2002(4) 0.1931(5) 0.3176(6) 0.027(3) Uani 1 1 d D U . . .
C36 C 0.1848(4) 0.1344(4) 0.3564(6) 0.024(2) Uani 1 1 d D U . . .
C46 C 0.2079(4) 0.0619(5) 0.3781(6) 0.029(3) Uani 1 1 d D U . . .
H46 H 0.240465 0.044248 0.367074 0.035 Uiso 1 1 calc R U . . .
C56 C 0.1827(5) 0.0175(5) 0.4149(6) 0.033(3) Uani 1 1 d D U . . .
H56 H 0.197527 -0.031688 0.429142 0.040 Uiso 1 1 calc R U . . .
C66 C 0.1347(5) 0.0438(5) 0.4324(6) 0.030(3) Uani 1 1 d D U . . .
H66 H 0.118021 0.011867 0.458385 0.036 Uiso 1 1 calc R U . . .
C76 C 0.1117(4) 0.1146(5) 0.4125(6) 0.030(3) Uani 1 1 d D U . . .
H76 H 0.079322 0.131480 0.424260 0.035 Uiso 1 1 calc R U . . .
C86 C 0.1369(4) 0.1613(4) 0.3747(6) 0.023(2) Uani 1 1 d D U . . .
C96 C 0.2442(4) 0.1844(6) 0.2809(6) 0.028(3) Uani 1 1 d D U . . .
H96A H 0.223347 0.166487 0.229194 0.042 Uiso 1 1 calc R U . . .
H96B H 0.275048 0.148241 0.309424 0.042 Uiso 1 1 calc R U . . .
H96C H 0.262902 0.232784 0.280261 0.042 Uiso 1 1 calc R U . . .
N17 N 0.0401(3) 0.3267(5) 0.2226(4) 0.027(2) Uani 1 1 d D U . . .
C17 C 0.0882(3) 0.3539(6) 0.2083(5) 0.022(2) Uani 1 1 d D U . . .
C27 C 0.0724(3) 0.3844(6) 0.1369(5) 0.027(3) Uani 1 1 d D U . . .
C37 C 0.0097(3) 0.3738(6) 0.1023(4) 0.026(2) Uani 1 1 d D U . . .
C47 C -0.0325(4) 0.3875(6) 0.0286(5) 0.037(3) Uani 1 1 d D U . . .
H47 H -0.020791 0.411408 -0.007413 0.044 Uiso 1 1 calc R U . . .
C57 C -0.0903(4) 0.3659(7) 0.0101(6) 0.041(3) Uani 1 1 d D U . . .
H57 H -0.118632 0.373233 -0.039894 0.050 Uiso 1 1 calc R U . . .
C67 C -0.1086(4) 0.3327(7) 0.0640(5) 0.042(3) Uani 1 1 d D U . . .
H67 H -0.149420 0.319480 0.050079 0.050 Uiso 1 1 calc R U . . .
C77 C -0.0685(3) 0.3192(6) 0.1364(5) 0.032(3) Uani 1 1 d D U . . .
H77 H -0.081214 0.297158 0.172412 0.039 Uiso 1 1 calc R U . . .
C87 C -0.0088(3) 0.3384(6) 0.1557(4) 0.023(2) Uani 1 1 d D U . . .
C97 C 0.1102(5) 0.4184(7) 0.0993(6) 0.038(3) Uani 1 1 d D U . . .
H97A H 0.136258 0.456719 0.132150 0.057 Uiso 1 1 calc R U . . .
H97B H 0.084213 0.441179 0.051473 0.057 Uiso 1 1 calc R U . . .
H97C H 0.134611 0.379371 0.089710 0.057 Uiso 1 1 calc R U . . .
N18 N -0.0301(3) 0.3713(4) 0.3114(5) 0.025(2) Uani 1 1 d D U . . .
C18 C -0.0286(4) 0.4405(5) 0.2836(7) 0.031(3) Uani 1 1 d D U . . .
H18 H 0.006125 0.454752 0.275697 0.037 Uiso 1 1 calc R U . . .
C28 C -0.0746(4) 0.4912(5) 0.2664(6) 0.030(3) Uani 1 1 d D U . . .
H28 H -0.071992 0.538454 0.245462 0.036 Uiso 1 1 calc R U . . .
C38 C -0.1244(4) 0.4724(5) 0.2798(7) 0.038(3) Uani 1 1 d D U . . .
H38 H -0.156050 0.507083 0.270782 0.046 Uiso 1 1 calc R U . . .
C48 C -0.1271(4) 0.4020(5) 0.3067(7) 0.033(3) Uani 1 1 d D U . . .
H48 H -0.161110 0.386933 0.315988 0.040 Uiso 1 1 calc R U . . .
C58 C -0.0801(4) 0.3534(5) 0.3202(6) 0.025(3) Uani 1 1 d D U . . .
H58 H -0.083594 0.304249 0.336637 0.031 Uiso 1 1 calc R U . . .
N28 N -0.0066(4) 0.2042(4) 0.3023(4) 0.023(2) Uani 1 1 d D U . . .
C68 C -0.0328(4) 0.1688(5) 0.3427(5) 0.026(3) Uani 1 1 d D U . . .
H68 H -0.029672 0.190216 0.389098 0.031 Uiso 1 1 calc R U . . .
C78 C -0.0639(5) 0.1028(5) 0.3201(5) 0.028(3) Uani 1 1 d D U . . .
H78 H -0.080620 0.078613 0.351196 0.034 Uiso 1 1 calc R U . . .
C88 C -0.0704(5) 0.0724(6) 0.2518(5) 0.033(3) Uani 1 1 d D U . . .
H88 H -0.092612 0.027650 0.234238 0.039 Uiso 1 1 calc R U . . .
C98 C -0.0441(5) 0.1082(5) 0.2097(5) 0.028(3) Uani 1 1 d D U . . .
H98 H -0.048131 0.088903 0.162019 0.033 Uiso 1 1 calc R U . . .
C108 C -0.0116(4) 0.1727(5) 0.2377(5) 0.022(3) Uani 1 1 d D U . . .
H108 H 0.008157 0.195636 0.209324 0.027 Uiso 1 1 calc R U . . .
N38 N 0.0616(3) 0.2907(4) 0.4562(4) 0.018(2) Uani 1 1 d D U . . .
C118 C 0.0218(4) 0.2984(6) 0.4880(5) 0.024(2) Uani 1 1 d D U . . .
H118 H -0.019431 0.299225 0.456151 0.029 Uiso 1 1 calc R U . . .
C128 C 0.0376(4) 0.3053(6) 0.5647(5) 0.030(3) Uani 1 1 d D U . . .
H128 H 0.008023 0.311708 0.584886 0.036 Uiso 1 1 calc R U . . .
C138 C 0.0972(4) 0.3025(6) 0.6110(5) 0.032(3) Uani 1 1 d D U . . .
H138 H 0.109637 0.307380 0.664023 0.039 Uiso 1 1 calc R U . . .
C148 C 0.1383(4) 0.2926(6) 0.5795(5) 0.029(3) Uani 1 1 d D U . . .
H148 H 0.179614 0.288952 0.610483 0.035 Uiso 1 1 calc R U . . .
C158 C 0.1190(4) 0.2879(6) 0.5020(5) 0.025(3) Uani 1 1 d D U . . .
H158 H 0.147994 0.282456 0.480666 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2450(10) 0.7456(15) 0.3702(12) 0.077(9) Uani 0.6 1 d D U P . .
H19A H 0.228020 0.760405 0.406498 0.115 Uiso 0.6 1 calc R U P . .
H19B H 0.277226 0.709359 0.393561 0.115 Uiso 0.6 1 calc R U P . .
H19C H 0.261113 0.789810 0.354528 0.115 Uiso 0.6 1 calc R U P . .
C29 C 0.1966(8) 0.7104(12) 0.3016(11) 0.061(7) Uani 0.6 1 d D U P . .
H29A H 0.163916 0.747189 0.279942 0.073 Uiso 0.6 1 calc R U P . .
H29B H 0.179977 0.666998 0.318849 0.073 Uiso 0.6 1 calc R U P . .
C39 C 0.2155(10) 0.6840(10) 0.2391(10) 0.067(8) Uani 0.6 1 d D U P . .
H39A H 0.181223 0.658006 0.200565 0.080 Uiso 0.6 1 calc R U P . .
H39B H 0.247957 0.646801 0.260658 0.080 Uiso 0.6 1 calc R U P . .
C49 C 0.2371(10) 0.7445(9) 0.2000(11) 0.064(7) Uani 0.6 1 d D U P . .
H49A H 0.270279 0.772215 0.238559 0.076 Uiso 0.6 1 calc R U P . .
H49B H 0.204087 0.780320 0.175810 0.076 Uiso 0.6 1 calc R U P . .
C59 C 0.2588(10) 0.7149(10) 0.1398(11) 0.057(7) Uani 0.6 1 d D U P . .
H59A H 0.290642 0.677459 0.163394 0.068 Uiso 0.6 1 calc R U P . .
H59B H 0.225126 0.689262 0.099929 0.068 Uiso 0.6 1 calc R U P . .
C69 C 0.2830(10) 0.7764(12) 0.1034(14) 0.076(9) Uani 0.6 1 d D U P . .
H69A H 0.295888 0.753855 0.065936 0.114 Uiso 0.6 1 calc R U P . .
H69B H 0.251421 0.813066 0.078750 0.114 Uiso 0.6 1 calc R U P . .
H69C H 0.317005 0.801250 0.142282 0.114 Uiso 0.6 1 calc R U P . .
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'
Ni Ni 0.3393 1.1124 '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'
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
N12 Ni1 N11 88.7(3) . . ?
N12 Ni1 N13 90.4(3) . . ?
N11 Ni1 N13 89.8(3) . . ?
N12 Ni1 N14 177.0(4) . . ?
N11 Ni1 N14 93.2(3) . . ?
N13 Ni1 N14 87.3(3) . . ?
N12 Ni1 N24 87.0(3) . . ?
N11 Ni1 N24 174.8(3) . . ?
N13 Ni1 N24 93.2(3) . . ?
N14 Ni1 N24 91.2(3) . . ?
N12 Ni1 N34 92.6(3) . . ?
N11 Ni1 N34 85.8(3) . . ?
N13 Ni1 N34 174.6(3) . . ?
N14 Ni1 N34 89.8(3) . . ?
N24 Ni1 N34 91.4(3) . . ?
C11 P1 C13 107.4(5) . . ?
C11 P1 C12 108.0(5) . . ?
C13 P1 C12 107.7(5) . . ?
C11 P1 C1 111.1(5) . . ?
C13 P1 C1 110.7(5) . . ?
C12 P1 C1 111.7(5) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C81 N11 C11 103.9(6) . . ?
C81 N11 Ni1 134.3(5) . . ?
C11 N11 Ni1 121.3(5) . . ?
C21 C11 N11 114.1(6) . . ?
C21 C11 P1 131.3(6) . . ?
N11 C11 P1 114.3(5) . . ?
C11 C21 C31 104.2(6) . . ?
C11 C21 C91 131.6(7) . . ?
C31 C21 C91 124.1(7) . . ?
C41 C31 C21 133.2(7) . . ?
C41 C31 C81 119.5(6) . . ?
C21 C31 C81 107.2(6) . . ?
C51 C41 C31 119.7(7) . . ?
C51 C41 H41 120.1 . . ?
C31 C41 H41 120.1 . . ?
C41 C51 C61 120.7(8) . . ?
C41 C51 H51 119.7 . . ?
C61 C51 H51 119.7 . . ?
C71 C61 C51 120.6(8) . . ?
C71 C61 H61 119.7 . . ?
C51 C61 H61 119.7 . . ?
C61 C71 C81 120.0(7) . . ?
C61 C71 H71 120.0 . . ?
C81 C71 H71 120.0 . . ?
N11 C81 C71 130.1(7) . . ?
N11 C81 C31 110.5(6) . . ?
C71 C81 C31 119.4(6) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C12 N12 C82 103.7(6) . . ?
C12 N12 Ni1 122.1(5) . . ?
C82 N12 Ni1 132.3(5) . . ?
N12 C12 C22 114.4(6) . . ?
N12 C12 P1 113.1(5) . . ?
C22 C12 P1 132.4(6) . . ?
C12 C22 C32 104.2(6) . . ?
C12 C22 C92 131.5(7) . . ?
C32 C22 C92 124.1(7) . . ?
C42 C32 C22 133.1(7) . . ?
C42 C32 C82 119.7(6) . . ?
C22 C32 C82 107.2(6) . . ?
C52 C42 C32 119.6(7) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C42 C52 C62 120.6(7) . . ?
C42 C52 H52 119.7 . . ?
C62 C52 H52 119.7 . . ?
C72 C62 C52 120.7(8) . . ?
C72 C62 H62 119.7 . . ?
C52 C62 H62 119.7 . . ?
C62 C72 C82 119.8(7) . . ?
C62 C72 H72 120.1 . . ?
C82 C72 H72 120.1 . . ?
N12 C82 C72 129.9(7) . . ?
N12 C82 C32 110.4(6) . . ?
C72 C82 C32 119.6(6) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C83 N13 C13 104.1(6) . . ?
C83 N13 Ni1 133.8(5) . . ?
C13 N13 Ni1 120.9(5) . . ?
N13 C13 C23 113.6(6) . . ?
N13 C13 P1 114.5(5) . . ?
C23 C13 P1 131.9(6) . . ?
C13 C23 C33 104.6(6) . . ?
C13 C23 C93 130.4(7) . . ?
C33 C23 C93 124.7(7) . . ?
C43 C33 C23 132.9(7) . . ?
C43 C33 C83 120.1(6) . . ?
C23 C33 C83 107.0(6) . . ?
C53 C43 C33 119.4(7) . . ?
C53 C43 H43 120.3 . . ?
C33 C43 H43 120.3 . . ?
C43 C53 C63 120.4(8) . . ?
C43 C53 H53 119.8 . . ?
C63 C53 H53 119.8 . . ?
C73 C63 C53 121.2(8) . . ?
C73 C63 H63 119.4 . . ?
C53 C63 H63 119.4 . . ?
C63 C73 C83 119.7(8) . . ?
C63 C73 H73 120.2 . . ?
C83 C73 H73 120.2 . . ?
N13 C83 C73 130.2(7) . . ?
N13 C83 C33 110.5(6) . . ?
C73 C83 C33 119.2(6) . . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C54 N14 C14 116.4(7) . . ?
C54 N14 Ni1 126.9(6) . . ?
C14 N14 Ni1 116.6(6) . . ?
N14 C14 C24 123.6(8) . . ?
N14 C14 H14 118.2 . . ?
C24 C14 H14 118.2 . . ?
C34 C24 C14 118.6(8) . . ?
C34 C24 H24 120.7 . . ?
C14 C24 H24 120.7 . . ?
C44 C34 C24 118.0(8) . . ?
C44 C34 H34 121.0 . . ?
C24 C34 H34 121.0 . . ?
C34 C44 C54 119.9(8) . . ?
C34 C44 H44 120.0 . . ?
C54 C44 H44 120.0 . . ?
N14 C54 C44 123.0(8) . . ?
N14 C54 H54 118.5 . . ?
C44 C54 H54 118.5 . . ?
C104 N24 C64 116.9(7) . . ?
C104 N24 Ni1 117.2(6) . . ?
C64 N24 Ni1 125.8(6) . . ?
N24 C64 C74 123.3(8) . . ?
N24 C64 H64 118.3 . . ?
C74 C64 H64 118.3 . . ?
C84 C74 C64 118.9(8) . . ?
C84 C74 H74 120.6 . . ?
C64 C74 H74 120.6 . . ?
C74 C84 C94 118.4(7) . . ?
C74 C84 H84 120.8 . . ?
C94 C84 H84 120.8 . . ?
C84 C94 C104 119.1(8) . . ?
C84 C94 H94 120.5 . . ?
C104 C94 H94 120.5 . . ?
N24 C104 C94 123.3(8) . . ?
N24 C104 H104 118.4 . . ?
C94 C104 H104 118.4 . . ?
C154 N34 C114 116.3(7) . . ?
C154 N34 Ni1 112.8(6) . . ?
C114 N34 Ni1 128.5(6) . . ?
N34 C114 C124 123.2(8) . . ?
N34 C114 H114 118.4 . . ?
C124 C114 H114 118.4 . . ?
C134 C124 C114 119.5(8) . . ?
C134 C124 H124 120.2 . . ?
C114 C124 H124 120.2 . . ?
C144 C134 C124 117.8(8) . . ?
C144 C134 H134 121.1 . . ?
C124 C134 H134 121.1 . . ?
C134 C144 C154 119.2(8) . . ?
C134 C144 H144 120.4 . . ?
C154 C144 H144 120.4 . . ?
N34 C154 C144 124.0(8) . . ?
N34 C154 H154 118.0 . . ?
C144 C154 H154 118.0 . . ?
N16 Ni2 N15 89.3(3) . . ?
N16 Ni2 N17 89.9(3) . . ?
N15 Ni2 N17 89.2(3) . . ?
N16 Ni2 N18 176.0(3) . . ?
N15 Ni2 N18 92.9(3) . . ?
N17 Ni2 N18 86.8(3) . . ?
N16 Ni2 N28 87.9(3) . . ?
N15 Ni2 N28 176.3(3) . . ?
N17 Ni2 N28 93.2(3) . . ?
N18 Ni2 N28 90.1(3) . . ?
N16 Ni2 N38 91.6(3) . . ?
N15 Ni2 N38 85.1(3) . . ?
N17 Ni2 N38 174.1(3) . . ?
N18 Ni2 N38 91.9(3) . . ?
N28 Ni2 N38 92.5(3) . . ?
C17 P2 C15 105.7(5) . . ?
C17 P2 C16 108.1(5) . . ?
C15 P2 C16 108.5(5) . . ?
C17 P2 C2 111.2(5) . . ?
C15 P2 C2 111.4(5) . . ?
C16 P2 C2 111.7(5) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C85 N15 C15 104.1(6) . . ?
C85 N15 Ni2 133.3(5) . . ?
C15 N15 Ni2 122.7(5) . . ?
N15 C15 C25 113.9(6) . . ?
N15 C15 P2 113.7(5) . . ?
C25 C15 P2 131.7(6) . . ?
C15 C25 C35 104.2(6) . . ?
C15 C25 C95 131.6(7) . . ?
C35 C25 C95 124.1(7) . . ?
C45 C35 C25 132.8(7) . . ?
C45 C35 C85 119.7(7) . . ?
C25 C35 C85 107.5(6) . . ?
C55 C45 C35 118.6(8) . . ?
C55 C45 H45 120.7 . . ?
C35 C45 H45 120.7 . . ?
C45 C55 C65 121.4(8) . . ?
C45 C55 H55 119.3 . . ?
C65 C55 H55 119.3 . . ?
C75 C65 C55 120.8(8) . . ?
C75 C65 H65 119.6 . . ?
C55 C65 H65 119.6 . . ?
C65 C75 C85 119.1(7) . . ?
C65 C75 H75 120.4 . . ?
C85 C75 H75 120.4 . . ?
N15 C85 C75 129.4(7) . . ?
N15 C85 C35 110.3(6) . . ?
C75 C85 C35 120.3(6) . . ?
C25 C95 H95A 109.5 . . ?
C25 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C25 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C86 N16 C16 103.2(6) . . ?
C86 N16 Ni2 133.5(5) . . ?
C16 N16 Ni2 121.5(5) . . ?
C26 C16 N16 114.7(6) . . ?
C26 C16 P2 130.7(6) . . ?
N16 C16 P2 114.6(5) . . ?
C16 C26 C36 104.0(6) . . ?
C16 C26 C96 132.3(7) . . ?
C36 C26 C96 123.6(7) . . ?
C46 C36 C26 132.8(7) . . ?
C46 C36 C86 120.3(6) . . ?
C26 C36 C86 106.9(6) . . ?
C56 C46 C36 118.9(7) . . ?
C56 C46 H46 120.6 . . ?
C36 C46 H46 120.6 . . ?
C46 C56 C66 120.8(8) . . ?
C46 C56 H56 119.6 . . ?
C66 C56 H56 119.6 . . ?
C76 C66 C56 121.5(8) . . ?
C76 C66 H66 119.3 . . ?
C56 C66 H66 119.3 . . ?
C66 C76 C86 118.8(7) . . ?
C66 C76 H76 120.6 . . ?
C86 C76 H76 120.6 . . ?
N16 C86 C76 129.2(7) . . ?
N16 C86 C36 111.1(6) . . ?
C76 C86 C36 119.7(6) . . ?
C26 C96 H96A 109.5 . . ?
C26 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C26 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C87 N17 C17 104.0(6) . . ?
C87 N17 Ni2 133.1(5) . . ?
C17 N17 Ni2 120.9(5) . . ?
C27 C17 N17 114.1(6) . . ?
C27 C17 P2 131.5(6) . . ?
N17 C17 P2 114.4(5) . . ?
C17 C27 C37 104.1(6) . . ?
C17 C27 C97 130.9(7) . . ?
C37 C27 C97 125.0(7) . . ?
C47 C37 C27 132.5(7) . . ?
C47 C37 C87 119.6(7) . . ?
C27 C37 C87 107.8(6) . . ?
C57 C47 C37 119.0(8) . . ?
C57 C47 H47 120.5 . . ?
C37 C47 H47 120.5 . . ?
C47 C57 C67 121.0(8) . . ?
C47 C57 H57 119.5 . . ?
C67 C57 H57 119.5 . . ?
C77 C67 C57 121.2(8) . . ?
C77 C67 H67 119.4 . . ?
C57 C67 H67 119.4 . . ?
C67 C77 C87 118.6(8) . . ?
C67 C77 H77 120.7 . . ?
C87 C77 H77 120.7 . . ?
N17 C87 C77 129.4(7) . . ?
N17 C87 C37 110.0(6) . . ?
C77 C87 C37 120.6(7) . . ?
C27 C97 H97A 109.5 . . ?
C27 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C27 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C58 N18 C18 116.0(7) . . ?
C58 N18 Ni2 127.9(6) . . ?
C18 N18 Ni2 116.1(6) . . ?
N18 C18 C28 123.5(8) . . ?
N18 C18 H18 118.2 . . ?
C28 C18 H18 118.2 . . ?
C18 C28 C38 119.0(8) . . ?
C18 C28 H28 120.5 . . ?
C38 C28 H28 120.5 . . ?
C48 C38 C28 118.1(8) . . ?
C48 C38 H38 120.9 . . ?
C28 C38 H38 120.9 . . ?
C38 C48 C58 119.4(8) . . ?
C38 C48 H48 120.3 . . ?
C58 C48 H48 120.3 . . ?
N18 C58 C48 123.8(8) . . ?
N18 C58 H58 118.1 . . ?
C48 C58 H58 118.1 . . ?
C108 N28 C68 117.0(7) . . ?
C108 N28 Ni2 116.3(6) . . ?
C68 N28 Ni2 126.6(6) . . ?
N28 C68 C78 123.2(8) . . ?
N28 C68 H68 118.4 . . ?
C78 C68 H68 118.4 . . ?
C88 C78 C68 119.0(8) . . ?
C88 C78 H78 120.5 . . ?
C68 C78 H78 120.5 . . ?
C98 C88 C78 118.5(7) . . ?
C98 C88 H88 120.8 . . ?
C78 C88 H88 120.8 . . ?
C88 C98 C108 119.0(8) . . ?
C88 C98 H98 120.5 . . ?
C108 C98 H98 120.5 . . ?
N28 C108 C98 123.3(8) . . ?
N28 C108 H108 118.4 . . ?
C98 C108 H108 118.4 . . ?
C158 N38 C118 117.2(7) . . ?
C158 N38 Ni2 112.3(5) . . ?
C118 N38 Ni2 129.4(6) . . ?
N38 C118 C128 123.5(7) . . ?
N38 C118 H118 118.2 . . ?
C128 C118 H118 118.2 . . ?
C138 C128 C118 118.4(7) . . ?
C138 C128 H128 120.8 . . ?
C118 C128 H128 120.8 . . ?
C148 C138 C128 118.8(8) . . ?
C148 C138 H138 120.6 . . ?
C128 C138 H138 120.6 . . ?
C138 C148 C158 119.4(8) . . ?
C138 C148 H148 120.3 . . ?
C158 C148 H148 120.3 . . ?
N38 C158 C148 122.7(7) . . ?
N38 C158 H158 118.7 . . ?
C148 C158 H158 118.7 . . ?
C29 C19 H19A 109.5 . . ?
C29 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C29 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C29 C39 116.4(11) . . ?
C19 C29 H29A 108.2 . . ?
C39 C29 H29A 108.2 . . ?
C19 C29 H29B 108.2 . . ?
C39 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C39 C49 116.2(11) . . ?
C29 C39 H39A 108.2 . . ?
C49 C39 H39A 108.2 . . ?
C29 C39 H39B 108.2 . . ?
C49 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C49 C59 114.4(12) . . ?
C39 C49 H49A 108.7 . . ?
C59 C49 H49A 108.7 . . ?
C39 C49 H49B 108.7 . . ?
C59 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C69 C59 C49 113.7(11) . . ?
C69 C59 H59A 108.8 . . ?
C49 C59 H59A 108.8 . . ?
C69 C59 H59B 108.8 . . ?
C49 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C69 H69A 109.5 . . ?
C59 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C59 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
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
Ni1 N12 2.115(7) . ?
Ni1 N11 2.127(7) . ?
Ni1 N13 2.138(7) . ?
Ni1 N14 2.168(8) . ?
Ni1 N24 2.178(7) . ?
Ni1 N34 2.241(8) . ?
P1 C11 1.763(8) . ?
P1 C13 1.768(8) . ?
P1 C12 1.773(8) . ?
P1 C1 1.780(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N11 C81 1.384(7) . ?
N11 C11 1.390(7) . ?
C11 C21 1.389(8) . ?
C21 C31 1.421(8) . ?
C21 C91 1.504(8) . ?
C31 C41 1.413(8) . ?
C31 C81 1.427(8) . ?
C41 C51 1.361(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.415(8) . ?
C51 H51 0.9500 . ?
C61 C71 1.373(8) . ?
C61 H61 0.9500 . ?
C71 C81 1.395(8) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N12 C12 1.386(7) . ?
N12 C82 1.389(7) . ?
C12 C22 1.388(8) . ?
C22 C32 1.418(8) . ?
C22 C92 1.495(8) . ?
C32 C42 1.410(8) . ?
C32 C82 1.426(8) . ?
C42 C52 1.361(8) . ?
C42 H42 0.9500 . ?
C52 C62 1.417(8) . ?
C52 H52 0.9500 . ?
C62 C72 1.375(8) . ?
C62 H62 0.9500 . ?
C72 C82 1.393(8) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N13 C83 1.385(7) . ?
N13 C13 1.386(7) . ?
C13 C23 1.391(8) . ?
C23 C33 1.417(8) . ?
C23 C93 1.504(8) . ?
C33 C43 1.410(8) . ?
C33 C83 1.426(8) . ?
C43 C53 1.361(8) . ?
C43 H43 0.9500 . ?
C53 C63 1.414(8) . ?
C53 H53 0.9500 . ?
C63 C73 1.370(8) . ?
C63 H63 0.9500 . ?
C73 C83 1.395(8) . ?
C73 H73 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N14 C54 1.329(8) . ?
N14 C14 1.349(8) . ?
C14 C24 1.381(8) . ?
C14 H14 0.9500 . ?
C24 C34 1.378(8) . ?
C24 H24 0.9500 . ?
C34 C44 1.369(8) . ?
C34 H34 0.9500 . ?
C44 C54 1.381(8) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
N24 C104 1.331(7) . ?
N24 C64 1.343(7) . ?
C64 C74 1.378(8) . ?
C64 H64 0.9500 . ?
C74 C84 1.376(8) . ?
C74 H74 0.9500 . ?
C84 C94 1.377(8) . ?
C84 H84 0.9500 . ?
C94 C104 1.380(8) . ?
C94 H94 0.9500 . ?
C104 H104 0.9500 . ?
N34 C154 1.332(8) . ?
N34 C114 1.339(7) . ?
C114 C124 1.380(8) . ?
C114 H114 0.9500 . ?
C124 C134 1.378(8) . ?
C124 H124 0.9500 . ?
C134 C144 1.371(8) . ?
C134 H134 0.9500 . ?
C144 C154 1.381(8) . ?
C144 H144 0.9500 . ?
C154 H154 0.9500 . ?
Ni2 N16 2.102(7) . ?
Ni2 N15 2.123(7) . ?
Ni2 N17 2.148(7) . ?
Ni2 N18 2.163(8) . ?
Ni2 N28 2.164(7) . ?
Ni2 N38 2.234(7) . ?
P2 C17 1.755(8) . ?
P2 C15 1.770(8) . ?
P2 C16 1.781(8) . ?
P2 C2 1.784(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N15 C85 1.384(7) . ?
N15 C15 1.389(7) . ?
C15 C25 1.393(8) . ?
C25 C35 1.416(8) . ?
C25 C95 1.505(8) . ?
C35 C45 1.415(8) . ?
C35 C85 1.426(8) . ?
C45 C55 1.365(8) . ?
C45 H45 0.9500 . ?
C55 C65 1.415(8) . ?
C55 H55 0.9500 . ?
C65 C75 1.372(8) . ?
C65 H65 0.9500 . ?
C75 C85 1.394(8) . ?
C75 H75 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N16 C86 1.385(7) . ?
N16 C16 1.389(7) . ?
C16 C26 1.389(8) . ?
C26 C36 1.422(8) . ?
C26 C96 1.503(8) . ?
C36 C46 1.411(8) . ?
C36 C86 1.426(8) . ?
C46 C56 1.360(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.415(8) . ?
C56 H56 0.9500 . ?
C66 C76 1.378(8) . ?
C66 H66 0.9500 . ?
C76 C86 1.397(8) . ?
C76 H76 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N17 C87 1.388(7) . ?
N17 C17 1.390(7) . ?
C17 C27 1.389(8) . ?
C27 C37 1.417(8) . ?
C27 C97 1.504(8) . ?
C37 C47 1.412(8) . ?
C37 C87 1.423(8) . ?
C47 C57 1.363(8) . ?
C47 H47 0.9500 . ?
C57 C67 1.414(8) . ?
C57 H57 0.9500 . ?
C67 C77 1.376(8) . ?
C67 H67 0.9500 . ?
C77 C87 1.393(8) . ?
C77 H77 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N18 C58 1.330(7) . ?
N18 C18 1.354(8) . ?
C18 C28 1.375(8) . ?
C18 H18 0.9500 . ?
C28 C38 1.377(8) . ?
C28 H28 0.9500 . ?
C38 C48 1.373(8) . ?
C38 H38 0.9500 . ?
C48 C58 1.377(8) . ?
C48 H48 0.9500 . ?
C58 H58 0.9500 . ?
N28 C108 1.331(7) . ?
N28 C68 1.342(8) . ?
C68 C78 1.378(8) . ?
C68 H68 0.9500 . ?
C78 C88 1.376(8) . ?
C78 H78 0.9500 . ?
C88 C98 1.375(8) . ?
C88 H88 0.9500 . ?
C98 C108 1.384(8) . ?
C98 H98 0.9500 . ?
C108 H108 0.9500 . ?
N38 C158 1.330(7) . ?
N38 C118 1.340(7) . ?
C118 C128 1.381(8) . ?
C118 H118 0.9500 . ?
C128 C138 1.373(8) . ?
C128 H128 0.9500 . ?
C138 C148 1.371(8) . ?
C138 H138 0.9500 . ?
C148 C158 1.383(8) . ?
C148 H148 0.9500 . ?
C158 H158 0.9500 . ?
C19 C29 1.522(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 C39 1.525(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C39 C49 1.526(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C49 C59 1.544(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C59 C69 1.540(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C81 N11 C11 C21 -0.2(12) . . . . ?
Ni1 N11 C11 C21 -173.6(7) . . . . ?
C81 N11 C11 P1 -174.5(7) . . . . ?
Ni1 N11 C11 P1 12.1(11) . . . . ?
C13 P1 C11 C21 -122.1(11) . . . . ?
C12 P1 C11 C21 122.0(11) . . . . ?
C1 P1 C11 C21 -0.8(13) . . . . ?
C13 P1 C11 N11 51.0(9) . . . . ?
C12 P1 C11 N11 -64.9(9) . . . . ?
C1 P1 C11 N11 172.3(8) . . . . ?
N11 C11 C21 C31 0.4(13) . . . . ?
P1 C11 C21 C31 173.5(9) . . . . ?
N11 C11 C21 C91 179.4(11) . . . . ?
P1 C11 C21 C91 -8(2) . . . . ?
C11 C21 C31 C41 -177.2(13) . . . . ?
C91 C21 C31 C41 4(2) . . . . ?
C11 C21 C31 C81 -0.4(12) . . . . ?
C91 C21 C31 C81 -179.5(11) . . . . ?
C21 C31 C41 C51 176.7(13) . . . . ?
C81 C31 C41 C51 0.2(18) . . . . ?
C31 C41 C51 C61 0.7(19) . . . . ?
C41 C51 C61 C71 -0.7(19) . . . . ?
C51 C61 C71 C81 -0.4(18) . . . . ?
C11 N11 C81 C71 178.7(11) . . . . ?
Ni1 N11 C81 C71 -9.2(18) . . . . ?
C11 N11 C81 C31 -0.1(12) . . . . ?
Ni1 N11 C81 C31 172.0(8) . . . . ?
C61 C71 C81 N11 -177.3(11) . . . . ?
C61 C71 C81 C31 1.4(16) . . . . ?
C41 C31 C81 N11 177.6(10) . . . . ?
C21 C31 C81 N11 0.3(13) . . . . ?
C41 C31 C81 C71 -1.3(17) . . . . ?
C21 C31 C81 C71 -178.6(10) . . . . ?
C82 N12 C12 C22 -0.7(13) . . . . ?
Ni1 N12 C12 C22 -166.9(7) . . . . ?
C82 N12 C12 P1 -177.4(7) . . . . ?
Ni1 N12 C12 P1 16.5(11) . . . . ?
C11 P1 C12 N12 48.1(9) . . . . ?
C13 P1 C12 N12 -67.6(9) . . . . ?
C1 P1 C12 N12 170.6(8) . . . . ?
C11 P1 C12 C22 -127.7(11) . . . . ?
C13 P1 C12 C22 116.5(11) . . . . ?
C1 P1 C12 C22 -5.2(13) . . . . ?
N12 C12 C22 C32 0.5(13) . . . . ?
P1 C12 C22 C32 176.3(9) . . . . ?
N12 C12 C22 C92 175.5(11) . . . . ?
P1 C12 C22 C92 -9(2) . . . . ?
C12 C22 C32 C42 -178.7(12) . . . . ?
C92 C22 C32 C42 6(2) . . . . ?
C12 C22 C32 C82 -0.1(12) . . . . ?
C92 C22 C32 C82 -175.6(10) . . . . ?
C22 C32 C42 C52 179.0(12) . . . . ?
C82 C32 C42 C52 0.5(17) . . . . ?
C32 C42 C52 C62 -0.9(17) . . . . ?
C42 C52 C62 C72 -0.3(18) . . . . ?
C52 C62 C72 C82 1.9(18) . . . . ?
C12 N12 C82 C72 177.7(12) . . . . ?
Ni1 N12 C82 C72 -18.2(18) . . . . ?
C12 N12 C82 C32 0.7(12) . . . . ?
Ni1 N12 C82 C32 164.8(8) . . . . ?
C62 C72 C82 N12 -179.0(11) . . . . ?
C62 C72 C82 C32 -2.2(17) . . . . ?
C42 C32 C82 N12 178.5(10) . . . . ?
C22 C32 C82 N12 -0.4(13) . . . . ?
C42 C32 C82 C72 1.1(17) . . . . ?
C22 C32 C82 C72 -177.8(10) . . . . ?
C83 N13 C13 C23 3.1(12) . . . . ?
Ni1 N13 C13 C23 -165.9(7) . . . . ?
C83 N13 C13 P1 -177.8(7) . . . . ?
Ni1 N13 C13 P1 13.2(11) . . . . ?
C11 P1 C13 N13 -66.2(9) . . . . ?
C12 P1 C13 N13 49.9(9) . . . . ?
C1 P1 C13 N13 172.3(8) . . . . ?
C11 P1 C13 C23 112.7(11) . . . . ?
C12 P1 C13 C23 -131.2(10) . . . . ?
C1 P1 C13 C23 -8.8(13) . . . . ?
N13 C13 C23 C33 -4.0(12) . . . . ?
P1 C13 C23 C33 177.2(9) . . . . ?
N13 C13 C23 C93 -178.5(10) . . . . ?
P1 C13 C23 C93 2.6(19) . . . . ?
C13 C23 C33 C43 -173.3(12) . . . . ?
C93 C23 C33 C43 1.6(19) . . . . ?
C13 C23 C33 C83 3.1(11) . . . . ?
C93 C23 C33 C83 178.0(10) . . . . ?
C23 C33 C43 C53 176.8(11) . . . . ?
C83 C33 C43 C53 0.7(16) . . . . ?
C33 C43 C53 C63 -0.1(17) . . . . ?
C43 C53 C63 C73 0.1(18) . . . . ?
C53 C63 C73 C83 -0.6(18) . . . . ?
C13 N13 C83 C73 175.4(11) . . . . ?
Ni1 N13 C83 C73 -17.8(18) . . . . ?
C13 N13 C83 C33 -0.9(12) . . . . ?
Ni1 N13 C83 C33 165.9(7) . . . . ?
C63 C73 C83 N13 -174.9(11) . . . . ?
C63 C73 C83 C33 1.1(16) . . . . ?
C43 C33 C83 N13 175.6(10) . . . . ?
C23 C33 C83 N13 -1.4(12) . . . . ?
C43 C33 C83 C73 -1.2(16) . . . . ?
C23 C33 C83 C73 -178.2(10) . . . . ?
C54 N14 C14 C24 5.8(17) . . . . ?
Ni1 N14 C14 C24 -174.9(9) . . . . ?
N14 C14 C24 C34 -1.1(19) . . . . ?
C14 C24 C34 C44 -4.0(19) . . . . ?
C24 C34 C44 C54 4.3(19) . . . . ?
C14 N14 C54 C44 -5.4(17) . . . . ?
Ni1 N14 C54 C44 175.3(9) . . . . ?
C34 C44 C54 N14 1(2) . . . . ?
C104 N24 C64 C74 -0.2(17) . . . . ?
Ni1 N24 C64 C74 -176.8(9) . . . . ?
N24 C64 C74 C84 -2.6(19) . . . . ?
C64 C74 C84 C94 3.4(19) . . . . ?
C74 C84 C94 C104 -1.5(19) . . . . ?
C64 N24 C104 C94 2.2(16) . . . . ?
Ni1 N24 C104 C94 179.1(9) . . . . ?
C84 C94 C104 N24 -1.4(18) . . . . ?
C154 N34 C114 C124 -2.8(16) . . . . ?
Ni1 N34 C114 C124 -163.8(9) . . . . ?
N34 C114 C124 C134 2.0(18) . . . . ?
C114 C124 C134 C144 0.2(18) . . . . ?
C124 C134 C144 C154 -1.3(17) . . . . ?
C114 N34 C154 C144 1.6(16) . . . . ?
Ni1 N34 C154 C144 165.6(9) . . . . ?
C134 C144 C154 N34 0.4(18) . . . . ?
C85 N15 C15 C25 0.4(12) . . . . ?
Ni2 N15 C15 C25 -179.5(7) . . . . ?
C85 N15 C15 P2 -171.4(7) . . . . ?
Ni2 N15 C15 P2 8.7(11) . . . . ?
C17 P2 C15 N15 54.5(9) . . . . ?
C16 P2 C15 N15 -61.3(9) . . . . ?
C2 P2 C15 N15 175.4(8) . . . . ?
C17 P2 C15 C25 -115.4(11) . . . . ?
C16 P2 C15 C25 128.8(11) . . . . ?
C2 P2 C15 C25 5.5(13) . . . . ?
N15 C15 C25 C35 -0.4(13) . . . . ?
P2 C15 C25 C35 169.5(9) . . . . ?
N15 C15 C25 C95 -176.5(11) . . . . ?
P2 C15 C25 C95 -7(2) . . . . ?
C15 C25 C35 C45 -175.4(12) . . . . ?
C95 C25 C35 C45 1(2) . . . . ?
C15 C25 C35 C85 0.3(12) . . . . ?
C95 C25 C35 C85 176.7(10) . . . . ?
C25 C35 C45 C55 177.4(12) . . . . ?
C85 C35 C45 C55 2.1(17) . . . . ?
C35 C45 C55 C65 0.0(18) . . . . ?
C45 C55 C65 C75 -2.5(18) . . . . ?
C55 C65 C75 C85 2.6(17) . . . . ?
C15 N15 C85 C75 177.9(11) . . . . ?
Ni2 N15 C85 C75 -2.2(18) . . . . ?
C15 N15 C85 C35 -0.2(12) . . . . ?
Ni2 N15 C85 C35 179.7(7) . . . . ?
C65 C75 C85 N15 -178.3(11) . . . . ?
C65 C75 C85 C35 -0.4(16) . . . . ?
C45 C35 C85 N15 176.3(10) . . . . ?
C25 C35 C85 N15 0.0(13) . . . . ?
C45 C35 C85 C75 -2.0(16) . . . . ?
C25 C35 C85 C75 -178.3(10) . . . . ?
C86 N16 C16 C26 2.8(13) . . . . ?
Ni2 N16 C16 C26 -164.0(8) . . . . ?
C86 N16 C16 P2 -179.2(8) . . . . ?
Ni2 N16 C16 P2 14.1(11) . . . . ?
C17 P2 C16 C26 112.1(12) . . . . ?
C15 P2 C16 C26 -133.7(11) . . . . ?
C2 P2 C16 C26 -10.6(13) . . . . ?
C17 P2 C16 N16 -65.6(9) . . . . ?
C15 P2 C16 N16 48.6(10) . . . . ?
C2 P2 C16 N16 171.8(8) . . . . ?
N16 C16 C26 C36 -3.9(14) . . . . ?
P2 C16 C26 C36 178.5(9) . . . . ?
N16 C16 C26 C96 171.8(11) . . . . ?
P2 C16 C26 C96 -6(2) . . . . ?
C16 C26 C36 C46 -175.8(12) . . . . ?
C96 C26 C36 C46 8(2) . . . . ?
C16 C26 C36 C86 3.3(12) . . . . ?
C96 C26 C36 C86 -172.9(10) . . . . ?
C26 C36 C46 C56 -179.4(12) . . . . ?
C86 C36 C46 C56 1.6(17) . . . . ?
C36 C46 C56 C66 -0.9(18) . . . . ?
C46 C56 C66 C76 0.3(18) . . . . ?
C56 C66 C76 C86 -0.4(18) . . . . ?
C16 N16 C86 C76 178.5(12) . . . . ?
Ni2 N16 C86 C76 -17.1(18) . . . . ?
C16 N16 C86 C36 -0.5(12) . . . . ?
Ni2 N16 C86 C36 163.9(8) . . . . ?
C66 C76 C86 N16 -177.8(11) . . . . ?
C66 C76 C86 C36 1.1(17) . . . . ?
C46 C36 C86 N16 177.4(10) . . . . ?
C26 C36 C86 N16 -1.8(13) . . . . ?
C46 C36 C86 C76 -1.7(16) . . . . ?
C26 C36 C86 C76 179.1(10) . . . . ?
C87 N17 C17 C27 1.9(13) . . . . ?
Ni2 N17 C17 C27 -164.1(8) . . . . ?
C87 N17 C17 P2 -178.8(7) . . . . ?
Ni2 N17 C17 P2 15.1(11) . . . . ?
C15 P2 C17 C27 110.5(11) . . . . ?
C16 P2 C17 C27 -133.5(11) . . . . ?
C2 P2 C17 C27 -10.5(13) . . . . ?
C15 P2 C17 N17 -68.6(9) . . . . ?
C16 P2 C17 N17 47.4(9) . . . . ?
C2 P2 C17 N17 170.3(8) . . . . ?
N17 C17 C27 C37 -1.8(13) . . . . ?
P2 C17 C27 C37 179.0(9) . . . . ?
N17 C17 C27 C97 -179.1(11) . . . . ?
P2 C17 C27 C97 2(2) . . . . ?
C17 C27 C37 C47 -175.0(12) . . . . ?
C97 C27 C37 C47 3(2) . . . . ?
C17 C27 C37 C87 0.9(12) . . . . ?
C97 C27 C37 C87 178.5(11) . . . . ?
C27 C37 C47 C57 175.0(12) . . . . ?
C87 C37 C47 C57 -0.5(17) . . . . ?
C37 C47 C57 C67 2.3(19) . . . . ?
C47 C57 C67 C77 -1.9(19) . . . . ?
C57 C67 C77 C87 -0.4(18) . . . . ?
C17 N17 C87 C77 177.1(11) . . . . ?
Ni2 N17 C87 C77 -19.3(18) . . . . ?
C17 N17 C87 C37 -1.2(12) . . . . ?
Ni2 N17 C87 C37 162.4(8) . . . . ?
C67 C77 C87 N17 -176.0(11) . . . . ?
C67 C77 C87 C37 2.2(17) . . . . ?
C47 C37 C87 N17 176.7(10) . . . . ?
C27 C37 C87 N17 0.2(12) . . . . ?
C47 C37 C87 C77 -1.8(16) . . . . ?
C27 C37 C87 C77 -178.3(10) . . . . ?
C58 N18 C18 C28 1.3(17) . . . . ?
Ni2 N18 C18 C28 -179.0(9) . . . . ?
N18 C18 C28 C38 2.1(19) . . . . ?
C18 C28 C38 C48 -3.1(18) . . . . ?
C28 C38 C48 C58 0.8(19) . . . . ?
C18 N18 C58 C48 -3.7(17) . . . . ?
Ni2 N18 C58 C48 176.6(9) . . . . ?
C38 C48 C58 N18 2.7(19) . . . . ?
C108 N28 C68 C78 -0.2(16) . . . . ?
Ni2 N28 C68 C78 -175.1(8) . . . . ?
N28 C68 C78 C88 -2.1(17) . . . . ?
C68 C78 C88 C98 1.8(18) . . . . ?
C78 C88 C98 C108 0.7(18) . . . . ?
C68 N28 C108 C98 2.8(16) . . . . ?
Ni2 N28 C108 C98 178.4(8) . . . . ?
C88 C98 C108 N28 -3.2(17) . . . . ?
C158 N38 C118 C128 1.6(16) . . . . ?
Ni2 N38 C118 C128 -165.3(8) . . . . ?
N38 C118 C128 C138 -1.4(17) . . . . ?
C118 C128 C138 C148 -0.5(17) . . . . ?
C128 C138 C148 C158 1.9(17) . . . . ?
C118 N38 C158 C148 0.0(15) . . . . ?
Ni2 N38 C158 C148 169.1(9) . . . . ?
C138 C148 C158 N38 -1.8(17) . . . . ?
C19 C29 C39 C49 -63(3) . . . . ?
C29 C39 C49 C59 177.1(19) . . . . ?
C39 C49 C59 C69 -177(2) . . . . ?
