#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:41:17 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716736.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_7716736
loop_
_publ_author_name
'Mondal, Munmun'
'Mani, Ganesan'
_publ_section_title
;
 Copper(I) complexes bearing pyrrole-bridged S,N and N-donor ligands as
 catalysts for tandem hydroamination-alkynylation: effect of anions on
 product formation.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13996
_journal_page_last               14010
_journal_paper_doi               10.1039/d4dt01937g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C53 H44 N2 Ni P2'
_chemical_formula_weight         829.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2h3pr2
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                107.311(7)
_cell_angle_beta                 108.334(7)
_cell_angle_gamma                99.319(7)
_cell_formula_units_Z            2
_cell_length_a                   12.2996(13)
_cell_length_b                   13.4141(14)
_cell_length_c                   14.7999(17)
_cell_measurement_reflns_used    16798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.785
_cell_volume                     2123.1(4)
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16798
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.785
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5521
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0714
_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)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3579
_reflns_number_total             7436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01937g2.cif
_cod_data_source_block           PNNPNi(Ph)
_cod_depositor_comments
'Adding full bibliography for 7716734--7716739.cif.'
_cod_database_code               7716736
_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, -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
C1 C 0.0323(5) -0.0579(4) 0.3695(4) 0.0526(15) Uani 1 1 d . . . . .
H1A H -0.042566 -0.059160 0.378598 0.063 Uiso 1 1 calc R U . . .
H1B H 0.033242 -0.132018 0.337322 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1366(5) 0.0000(5) 0.4697(4) 0.0470(15) Uani 1 1 d . . . . .
C3 C 0.1977(5) -0.0303(5) 0.5464(4) 0.0538(16) Uani 1 1 d . . . . .
H3 H 0.182879 -0.099370 0.549009 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2876(5) 0.0633(5) 0.6207(4) 0.0516(16) Uani 1 1 d . . . . .
H4 H 0.342962 0.067144 0.682209 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2799(5) 0.1482(5) 0.5874(4) 0.0456(15) Uani 1 1 d . . . . .
C6 C 0.3646(4) 0.2609(4) 0.6273(4) 0.0422(14) Uani 1 1 d . . . . .
C7 C 0.4338(5) 0.2988(5) 0.7443(4) 0.0506(15) Uani 1 1 d . . . . .
C8 C 0.3693(6) 0.2992(5) 0.8061(5) 0.0653(18) Uani 1 1 d . . . . .
H8 H 0.286899 0.269388 0.775723 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4244(7) 0.3427(6) 0.9111(6) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.378483 0.342859 0.950508 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5446(8) 0.3855(6) 0.9585(5) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.581316 0.414293 1.029640 0.110 Uiso 1 1 calc R U . . .
C11 C 0.6109(7) 0.3854(6) 0.8997(6) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.693393 0.414074 0.931272 0.111 Uiso 1 1 calc R U . . .
C12 C 0.5564(6) 0.3429(5) 0.7927(5) 0.0692(19) Uani 1 1 d . . . . .
H12 H 0.602701 0.344146 0.753822 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4529(5) 0.2545(5) 0.5704(4) 0.0501(15) Uani 1 1 d . . . . .
C14 C 0.5099(5) 0.1727(5) 0.5639(4) 0.0635(18) Uani 1 1 d . . . . .
H14 H 0.495345 0.122084 0.593156 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5882(6) 0.1665(6) 0.5141(5) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.626295 0.111765 0.510372 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6099(6) 0.2403(8) 0.4702(6) 0.092(3) Uani 1 1 d . . . . .
H16 H 0.662637 0.235843 0.436810 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5538(6) 0.3204(7) 0.4760(5) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.567758 0.370268 0.445879 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4760(5) 0.3277(5) 0.5264(5) 0.0676(18) Uani 1 1 d . . . . .
H18 H 0.438912 0.383097 0.530508 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2996(5) 0.3450(5) 0.6115(4) 0.0450(14) Uani 1 1 d . . . . .
C20 C 0.3297(5) 0.4533(5) 0.6687(4) 0.0569(16) Uani 1 1 d . . . . .
H20 H 0.390173 0.489856 0.733441 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2527(5) 0.4998(5) 0.6121(5) 0.0588(17) Uani 1 1 d . . . . .
H21 H 0.252687 0.572431 0.632090 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1794(5) 0.4185(5) 0.5237(4) 0.0496(15) Uani 1 1 d . . . . .
C23 C 0.0792(5) 0.4124(5) 0.4313(4) 0.0632(18) Uani 1 1 d . . . . .
H23A H 0.100088 0.473878 0.412196 0.076 Uiso 1 1 calc R U . . .
H23B H 0.007683 0.413996 0.445696 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1024(5) 0.2537(5) 0.2491(5) 0.0616(18) Uani 1 1 d . . . . .
C25 C -0.1841(6) 0.1856(6) 0.2654(5) 0.078(2) Uani 1 1 d . . . . .
H25 H -0.157534 0.150577 0.310076 0.093 Uiso 1 1 calc R U . . .
C26 C -0.3070(7) 0.1682(7) 0.2156(7) 0.105(3) Uani 1 1 d . . . . .
H26 H -0.361681 0.122434 0.227459 0.126 Uiso 1 1 calc R U . . .
C27 C -0.3451(8) 0.2187(9) 0.1501(8) 0.125(4) Uani 1 1 d . . . . .
H27 H -0.426592 0.206375 0.115916 0.151 Uiso 1 1 calc R U . . .
C28 C -0.2658(9) 0.2874(9) 0.1334(7) 0.130(4) Uani 1 1 d . . . . .
H28 H -0.293402 0.321968 0.088464 0.156 Uiso 1 1 calc R U . . .
C29 C -0.1443(7) 0.3058(6) 0.1831(5) 0.094(3) Uani 1 1 d . . . . .
H29 H -0.090573 0.353364 0.172046 0.113 Uiso 1 1 calc R U . . .
C30 C 0.1387(6) 0.3165(5) 0.2547(5) 0.0560(16) Uani 1 1 d . . . . .
C31 C 0.0978(7) 0.2725(6) 0.1485(5) 0.083(2) Uani 1 1 d . . . . .
H31 H 0.020381 0.227191 0.110201 0.100 Uiso 1 1 calc R U . . .
C32 C 0.1731(9) 0.2962(7) 0.0985(6) 0.100(3) Uani 1 1 d . . . . .
H32 H 0.144754 0.267432 0.027271 0.120 Uiso 1 1 calc R U . . .
C33 C 0.2861(9) 0.3603(7) 0.1533(7) 0.111(3) Uani 1 1 d . . . . .
H33 H 0.335843 0.374694 0.119884 0.133 Uiso 1 1 calc R U . . .
C34 C 0.3276(7) 0.4040(7) 0.2576(7) 0.111(3) Uani 1 1 d . . . . .
H34 H 0.405473 0.448452 0.295272 0.133 Uiso 1 1 calc R U . . .
C35 C 0.2540(6) 0.3824(6) 0.3076(5) 0.089(2) Uani 1 1 d . . . . .
H35 H 0.283362 0.413267 0.378761 0.107 Uiso 1 1 calc R U . . .
C36 C -0.0787(5) -0.0214(5) 0.1784(4) 0.0486(15) Uani 1 1 d . . . . .
C37 C -0.0715(6) 0.0064(5) 0.0969(5) 0.0660(19) Uani 1 1 d . . . . .
H37 H 0.002470 0.039629 0.099592 0.079 Uiso 1 1 calc R U . . .
C38 C -0.1729(6) -0.0148(6) 0.0120(5) 0.081(2) Uani 1 1 d . . . . .
H38 H -0.166444 0.004426 -0.041906 0.097 Uiso 1 1 calc R U . . .
C39 C -0.2825(6) -0.0637(6) 0.0061(5) 0.083(2) Uani 1 1 d . . . . .
H39 H -0.350746 -0.075744 -0.050462 0.100 Uiso 1 1 calc R U . . .
C40 C -0.2909(6) -0.0949(6) 0.0848(6) 0.090(2) Uani 1 1 d . . . . .
H40 H -0.364841 -0.130656 0.080357 0.108 Uiso 1 1 calc R U . . .
C41 C -0.1888(6) -0.0731(5) 0.1710(5) 0.075(2) Uani 1 1 d . . . . .
H41 H -0.195355 -0.093708 0.224200 0.091 Uiso 1 1 calc R U . . .
C42 C 0.1660(5) -0.0193(5) 0.2488(4) 0.0510(15) Uani 1 1 d . . . . .
C43 C 0.2759(6) 0.0507(6) 0.2810(5) 0.079(2) Uani 1 1 d . . . . .
H43 H 0.293004 0.122140 0.325187 0.094 Uiso 1 1 calc R U . . .
C44 C 0.3644(6) 0.0162(8) 0.2479(6) 0.097(3) Uani 1 1 d . . . . .
H44 H 0.438202 0.065338 0.268476 0.116 Uiso 1 1 calc R U . . .
C45 C 0.3412(8) -0.0890(8) 0.1861(6) 0.099(3) Uani 1 1 d . . . . .
H45 H 0.399976 -0.112898 0.166222 0.119 Uiso 1 1 calc R U . . .
C46 C 0.2318(8) -0.1587(7) 0.1535(6) 0.102(3) Uani 1 1 d . . . . .
H46 H 0.215837 -0.230168 0.109933 0.122 Uiso 1 1 calc R U . . .
C47 C 0.1432(6) -0.1266(6) 0.1834(5) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.068830 -0.176013 0.160144 0.101 Uiso 1 1 calc R U . . .
N1 N 0.1856(4) 0.1092(4) 0.4938(3) 0.0430(11) Uani 1 1 d . . . . .
N2 N 0.2055(4) 0.3211(4) 0.5192(3) 0.0454(12) Uani 1 1 d . . . . .
P1 P 0.05364(13) 0.02269(13) 0.29385(11) 0.0498(4) Uani 1 1 d . . . . .
P2 P 0.05323(14) 0.28457(13) 0.32697(12) 0.0527(4) Uani 1 1 d . . . . .
Ni1 Ni 0.12482(6) 0.18600(6) 0.41069(5) 0.0462(2) Uani 1 1 d . . . . .
C52 C 0.112(3) 0.411(5) 0.779(4) 0.098(14) Uani 0.246(18) 1 d D . P A 1
H52 H 0.190857 0.426933 0.784755 0.117 Uiso 0.246(18) 1 calc R U P A 1
C49 C -0.123(3) 0.377(5) 0.766(5) 0.13(2) Uani 0.246(18) 1 d D . P A 1
H49 H -0.201082 0.366474 0.762825 0.160 Uiso 0.246(18) 1 calc R U P A 1
C48 C -0.028(5) 0.418(5) 0.860(3) 0.16(2) Uani 0.246(18) 1 d D U P A 1
H48 H -0.041109 0.443079 0.920371 0.187 Uiso 0.246(18) 1 calc R U P A 1
C50 C -0.099(3) 0.352(4) 0.679(3) 0.085(11) Uani 0.246(18) 1 d D U P A 1
H50 H -0.161949 0.320185 0.615457 0.103 Uiso 0.246(18) 1 calc R U P A 1
C51 C 0.017(5) 0.373(4) 0.686(3) 0.085(10) Uani 0.246(18) 1 d D U P A 1
H51 H 0.032329 0.362160 0.626932 0.102 Uiso 0.246(18) 1 calc R U P A 1
C53 C 0.083(4) 0.423(6) 0.865(3) 0.15(2) Uani 0.246(18) 1 d D U P A 1
H53 H 0.143140 0.435259 0.927578 0.182 Uiso 0.246(18) 1 calc R U P A 1
C49A C -0.0823(13) 0.4225(12) 0.8225(13) 0.093(4) Uani 0.754(18) 1 d D . P A 2
H49A H -0.129603 0.444208 0.858525 0.112 Uiso 0.754(18) 1 calc R U P A 2
C50A C -0.1297(10) 0.3787(10) 0.7183(13) 0.079(3) Uani 0.754(18) 1 d D . P A 2
H50A H -0.210921 0.366592 0.682977 0.095 Uiso 0.754(18) 1 calc R U P A 2
C51A C -0.0580(17) 0.3520(9) 0.6642(8) 0.074(3) Uani 0.754(18) 1 d D . P A 2
H51A H -0.090504 0.324857 0.592891 0.089 Uiso 0.754(18) 1 calc R U P A 2
C52A C 0.0607(14) 0.3656(11) 0.7157(13) 0.080(4) Uani 0.754(18) 1 d D . P A 2
H52A H 0.109369 0.346984 0.680204 0.096 Uiso 0.754(18) 1 calc R U P A 2
C53A C 0.1064(11) 0.4077(12) 0.8216(14) 0.093(4) Uani 0.754(18) 1 d D . P A 2
H53A H 0.186988 0.417855 0.857421 0.111 Uiso 0.754(18) 1 calc R U P A 2
C48A C 0.0372(16) 0.4343(13) 0.8744(9) 0.109(5) Uani 0.754(18) 1 d D . P A 2
H48A H 0.069692 0.460703 0.945680 0.131 Uiso 0.754(18) 1 calc R U P A 2
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT03163B 2023
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 103.4(4) . . ?
C2 C1 H1A 111.1 . . ?
P1 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
P1 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C3 C2 N1 109.5(5) . . ?
C3 C2 C1 134.5(6) . . ?
N1 C2 C1 116.0(5) . . ?
C2 C3 C4 106.5(6) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C5 C4 C3 108.5(5) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
C4 C5 N1 107.6(5) . . ?
C4 C5 C6 131.0(5) . . ?
N1 C5 C6 120.6(5) . . ?
C5 C6 C19 112.4(4) . . ?
C5 C6 C7 109.8(4) . . ?
C19 C6 C7 106.1(4) . . ?
C5 C6 C13 107.7(4) . . ?
C19 C6 C13 110.4(4) . . ?
C7 C6 C13 110.5(4) . . ?
C12 C7 C8 117.3(6) . . ?
C12 C7 C6 123.9(6) . . ?
C8 C7 C6 118.5(5) . . ?
C9 C8 C7 121.5(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.8(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.3(7) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 118.5(6) . . ?
C18 C13 C6 121.8(5) . . ?
C14 C13 C6 119.7(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 121.0(6) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 N2 109.2(5) . . ?
C20 C19 C6 129.7(5) . . ?
N2 C19 C6 120.2(5) . . ?
C19 C20 C21 107.7(5) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
C22 C21 C20 106.4(5) . . ?
C22 C21 H21 126.8 . . ?
C20 C21 H21 126.8 . . ?
C21 C22 N2 111.2(5) . . ?
C21 C22 C23 133.7(5) . . ?
N2 C22 C23 115.1(5) . . ?
C22 C23 P2 107.5(4) . . ?
C22 C23 H23A 110.2 . . ?
P2 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
P2 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 P2 118.3(5) . . ?
C29 C24 P2 122.9(6) . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.2(9) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.9(9) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.4(8) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 117.5(6) . . ?
C35 C30 P2 118.4(5) . . ?
C31 C30 P2 123.9(5) . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.4(8) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.1(8) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.1(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 121.7(7) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C41 C36 C37 118.3(6) . . ?
C41 C36 P1 122.5(5) . . ?
C37 C36 P1 119.0(5) . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.2(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 120.2(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.7(6) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C47 118.4(6) . . ?
C43 C42 P1 121.2(5) . . ?
C47 C42 P1 120.3(5) . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.5(8) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 121.8(8) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 119.7(7) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C5 N1 C2 107.8(4) . . ?
C5 N1 Ni1 128.5(4) . . ?
C2 N1 Ni1 123.6(4) . . ?
C22 N2 C19 105.5(5) . . ?
C22 N2 Ni1 125.8(4) . . ?
C19 N2 Ni1 128.7(4) . . ?
C36 P1 C42 104.1(3) . . ?
C36 P1 C1 109.2(3) . . ?
C42 P1 C1 105.0(3) . . ?
C36 P1 Ni1 124.81(19) . . ?
C42 P1 Ni1 111.3(2) . . ?
C1 P1 Ni1 101.01(19) . . ?
C24 P2 C30 107.9(3) . . ?
C24 P2 C23 102.7(3) . . ?
C30 P2 C23 106.6(3) . . ?
C24 P2 Ni1 123.4(2) . . ?
C30 P2 Ni1 112.38(19) . . ?
C23 P2 Ni1 101.97(18) . . ?
N2 Ni1 N1 92.20(19) . . ?
N2 Ni1 P2 83.74(14) . . ?
N1 Ni1 P2 174.80(13) . . ?
N2 Ni1 P1 171.96(14) . . ?
N1 Ni1 P1 81.42(14) . . ?
P2 Ni1 P1 102.90(7) . . ?
C51 C52 C53 116(2) . . ?
C51 C52 H52 121.9 . . ?
C53 C52 H52 121.9 . . ?
C50 C49 C48 118(2) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C53 C48 C49 121(2) . . ?
C53 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C49 C50 C51 120(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 122(2) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C48 C53 C52 122(2) . . ?
C48 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C50A C49A C48A 119.2(11) . . ?
C50A C49A H49A 120.4 . . ?
C48A C49A H49A 120.4 . . ?
C49A C50A C51A 120.5(11) . . ?
C49A C50A H50A 119.7 . . ?
C51A C50A H50A 119.7 . . ?
C52A C51A C50A 120.1(11) . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 118.4(11) . . ?
C51A C52A H52A 120.8 . . ?
C53A C52A H52A 120.8 . . ?
C48A C53A C52A 121.7(12) . . ?
C48A C53A H53A 119.2 . . ?
C52A C53A H53A 119.2 . . ?
C53A C48A C49A 120.0(11) . . ?
C53A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.498(7) . ?
C1 P1 1.817(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.362(7) . ?
C2 N1 1.380(6) . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.378(6) . ?
C5 C6 1.513(7) . ?
C6 C19 1.517(6) . ?
C6 C7 1.546(7) . ?
C6 C13 1.568(7) . ?
C7 C12 1.384(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.368(8) . ?
C13 C14 1.391(7) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.364(7) . ?
C19 N2 1.390(6) . ?
C20 C21 1.412(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(7) . ?
C21 H21 0.9300 . ?
C22 N2 1.383(6) . ?
C22 C23 1.496(7) . ?
C23 P2 1.834(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.375(8) . ?
C24 C29 1.383(7) . ?
C24 P2 1.798(6) . ?
C25 C26 1.402(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.351(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.375(8) . ?
C30 C31 1.388(7) . ?
C30 P2 1.808(6) . ?
C31 C32 1.408(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.349(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.374(7) . ?
C36 C37 1.386(7) . ?
C36 P1 1.805(5) . ?
C37 C38 1.379(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.393(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.362(8) . ?
C42 C47 1.398(8) . ?
C42 P1 1.811(6) . ?
C43 C44 1.415(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.354(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
N1 Ni1 1.886(4) . ?
N2 Ni1 1.879(4) . ?
P1 Ni1 2.1743(17) . ?
P2 Ni1 2.1736(16) . ?
C52 C51 1.38(2) . ?
C52 C53 1.39(2) . ?
C52 H52 0.9300 . ?
C49 C50 1.37(2) . ?
C49 C48 1.38(2) . ?
C49 H49 0.9300 . ?
C48 C53 1.33(2) . ?
C48 H48 0.9300 . ?
C50 C51 1.38(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C53 H53 0.9300 . ?
C49A C50A 1.359(13) . ?
C49A C48A 1.385(13) . ?
C49A H49A 0.9300 . ?
C50A C51A 1.387(12) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.370(13) . ?
C51A H51A 0.9300 . ?
C52A C53A 1.382(13) . ?
C52A H52A 0.9300 . ?
C53A C48A 1.346(13) . ?
C53A H53A 0.9300 . ?
C48A H48A 0.9300 . ?
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
P1 C1 C2 C3 -154.8(5) . . . . ?
P1 C1 C2 N1 25.1(5) . . . . ?
N1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -180.0(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C3 C4 C5 C6 -168.8(5) . . . . ?
C4 C5 C6 C19 -148.0(5) . . . . ?
N1 C5 C6 C19 43.6(6) . . . . ?
C4 C5 C6 C7 -30.3(7) . . . . ?
N1 C5 C6 C7 161.4(4) . . . . ?
C4 C5 C6 C13 90.1(7) . . . . ?
N1 C5 C6 C13 -78.3(5) . . . . ?
C5 C6 C7 C12 131.4(6) . . . . ?
C19 C6 C7 C12 -107.0(6) . . . . ?
C13 C6 C7 C12 12.8(7) . . . . ?
C5 C6 C7 C8 -55.3(6) . . . . ?
C19 C6 C7 C8 66.3(6) . . . . ?
C13 C6 C7 C8 -174.0(5) . . . . ?
C12 C7 C8 C9 0.8(9) . . . . ?
C6 C7 C8 C9 -173.0(5) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C8 C7 C12 C11 0.1(9) . . . . ?
C6 C7 C12 C11 173.4(5) . . . . ?
C10 C11 C12 C7 -0.7(10) . . . . ?
C5 C6 C13 C18 131.4(6) . . . . ?
C19 C6 C13 C18 8.4(8) . . . . ?
C7 C6 C13 C18 -108.7(6) . . . . ?
C5 C6 C13 C14 -48.7(7) . . . . ?
C19 C6 C13 C14 -171.7(5) . . . . ?
C7 C6 C13 C14 71.2(7) . . . . ?
C18 C13 C14 C15 0.1(9) . . . . ?
C6 C13 C14 C15 -179.8(6) . . . . ?
C13 C14 C15 C16 -0.3(11) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 0.5(12) . . . . ?
C14 C13 C18 C17 0.4(10) . . . . ?
C6 C13 C18 C17 -179.6(6) . . . . ?
C16 C17 C18 C13 -0.7(11) . . . . ?
C5 C6 C19 C20 149.2(6) . . . . ?
C7 C6 C19 C20 29.3(8) . . . . ?
C13 C6 C19 C20 -90.5(7) . . . . ?
C5 C6 C19 N2 -42.9(6) . . . . ?
C7 C6 C19 N2 -162.9(5) . . . . ?
C13 C6 C19 N2 77.3(6) . . . . ?
N2 C19 C20 C21 0.3(6) . . . . ?
C6 C19 C20 C21 169.2(5) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 N2 -0.6(7) . . . . ?
C20 C21 C22 C23 -179.7(6) . . . . ?
C21 C22 C23 P2 162.7(6) . . . . ?
N2 C22 C23 P2 -16.4(6) . . . . ?
C29 C24 C25 C26 0.7(11) . . . . ?
P2 C24 C25 C26 172.7(6) . . . . ?
C24 C25 C26 C27 0.5(12) . . . . ?
C25 C26 C27 C28 -1.1(15) . . . . ?
C26 C27 C28 C29 0.5(17) . . . . ?
C25 C24 C29 C28 -1.3(11) . . . . ?
P2 C24 C29 C28 -173.0(6) . . . . ?
C27 C28 C29 C24 0.8(14) . . . . ?
C35 C30 C31 C32 -0.4(10) . . . . ?
P2 C30 C31 C32 -175.8(5) . . . . ?
C30 C31 C32 C33 1.1(12) . . . . ?
C31 C32 C33 C34 -1.0(14) . . . . ?
C32 C33 C34 C35 0.2(14) . . . . ?
C31 C30 C35 C34 -0.4(11) . . . . ?
P2 C30 C35 C34 175.3(6) . . . . ?
C33 C34 C35 C30 0.5(13) . . . . ?
C41 C36 C37 C38 1.7(10) . . . . ?
P1 C36 C37 C38 -172.6(5) . . . . ?
C36 C37 C38 C39 -0.1(11) . . . . ?
C37 C38 C39 C40 -2.0(12) . . . . ?
C38 C39 C40 C41 2.3(12) . . . . ?
C37 C36 C41 C40 -1.3(10) . . . . ?
P1 C36 C41 C40 172.8(5) . . . . ?
C39 C40 C41 C36 -0.7(11) . . . . ?
C47 C42 C43 C44 0.8(10) . . . . ?
P1 C42 C43 C44 178.0(5) . . . . ?
C42 C43 C44 C45 -2.2(12) . . . . ?
C43 C44 C45 C46 2.5(13) . . . . ?
C44 C45 C46 C47 -1.5(14) . . . . ?
C45 C46 C47 C42 0.1(12) . . . . ?
C43 C42 C47 C46 0.2(10) . . . . ?
P1 C42 C47 C46 -177.0(5) . . . . ?
C4 C5 N1 C2 -0.6(6) . . . . ?
C6 C5 N1 C2 170.2(4) . . . . ?
C4 C5 N1 Ni1 177.3(3) . . . . ?
C6 C5 N1 Ni1 -11.9(7) . . . . ?
C3 C2 N1 C5 0.3(6) . . . . ?
C1 C2 N1 C5 -179.6(4) . . . . ?
C3 C2 N1 Ni1 -177.8(3) . . . . ?
C1 C2 N1 Ni1 2.3(6) . . . . ?
C21 C22 N2 C19 0.8(6) . . . . ?
C23 C22 N2 C19 -180.0(4) . . . . ?
C21 C22 N2 Ni1 179.3(4) . . . . ?
C23 C22 N2 Ni1 -1.4(7) . . . . ?
C20 C19 N2 C22 -0.6(6) . . . . ?
C6 C19 N2 C22 -170.8(5) . . . . ?
C20 C19 N2 Ni1 -179.1(4) . . . . ?
C6 C19 N2 Ni1 10.8(7) . . . . ?
C41 C36 P1 C42 135.3(5) . . . . ?
C37 C36 P1 C42 -50.7(6) . . . . ?
C41 C36 P1 C1 23.6(6) . . . . ?
C37 C36 P1 C1 -162.4(5) . . . . ?
C41 C36 P1 Ni1 -95.6(5) . . . . ?
C37 C36 P1 Ni1 78.4(5) . . . . ?
C43 C42 P1 C36 131.5(5) . . . . ?
C47 C42 P1 C36 -51.5(6) . . . . ?
C43 C42 P1 C1 -113.8(5) . . . . ?
C47 C42 P1 C1 63.2(6) . . . . ?
C43 C42 P1 Ni1 -5.4(6) . . . . ?
C47 C42 P1 Ni1 171.7(5) . . . . ?
C2 C1 P1 C36 -169.7(3) . . . . ?
C2 C1 P1 C42 79.2(4) . . . . ?
C2 C1 P1 Ni1 -36.6(3) . . . . ?
C25 C24 P2 C30 153.2(5) . . . . ?
C29 C24 P2 C30 -35.2(6) . . . . ?
C25 C24 P2 C23 -94.4(6) . . . . ?
C29 C24 P2 C23 77.2(6) . . . . ?
C25 C24 P2 Ni1 19.4(6) . . . . ?
C29 C24 P2 Ni1 -169.0(5) . . . . ?
C35 C30 P2 C24 154.5(5) . . . . ?
C31 C30 P2 C24 -30.2(6) . . . . ?
C35 C30 P2 C23 44.8(6) . . . . ?
C31 C30 P2 C23 -139.9(5) . . . . ?
C35 C30 P2 Ni1 -66.1(6) . . . . ?
C31 C30 P2 Ni1 109.2(5) . . . . ?
C22 C23 P2 C24 152.3(4) . . . . ?
C22 C23 P2 C30 -94.3(4) . . . . ?
C22 C23 P2 Ni1 23.7(4) . . . . ?
C22 N2 Ni1 N1 -161.8(4) . . . . ?
C19 N2 Ni1 N1 16.4(4) . . . . ?
C22 N2 Ni1 P2 15.0(4) . . . . ?
C19 N2 Ni1 P2 -166.9(4) . . . . ?
C5 N1 Ni1 N2 -15.9(4) . . . . ?
C2 N1 Ni1 N2 161.7(4) . . . . ?
C5 N1 Ni1 P1 159.2(4) . . . . ?
C2 N1 Ni1 P1 -23.2(4) . . . . ?
C50 C49 C48 C53 -7(9) . . . . ?
C48 C49 C50 C51 -3(7) . . . . ?
C53 C52 C51 C50 1(6) . . . . ?
C49 C50 C51 C52 6(6) . . . . ?
C49 C48 C53 C52 15(9) . . . . ?
C51 C52 C53 C48 -12(8) . . . . ?
C48A C49A C50A C51A -3.7(17) . . . . ?
C49A C50A C51A C52A 2.6(17) . . . . ?
C50A C51A C52A C53A -1.0(17) . . . . ?
C51A C52A C53A C48A 0.5(18) . . . . ?
C52A C53A C48A C49A -2(2) . . . . ?
C50A C49A C48A C53A 3.3(19) . . . . ?
