#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:53:24 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703169.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_7703169
loop_
_publ_author_name
'Radhakrishna, Latchupatula'
'Kunchur, Harish S.'
'Namdeo, Pavan K.'
'Butcher, Ray J.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 New 1,2,3-triazole based bis- and trisphosphine ligands: synthesis,
 transition metal chemistry and catalytic studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3434
_journal_page_last               3449
_journal_paper_doi               10.1039/c9dt04302k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H28 Cl N3 Ni P2, 3(C6 H6)'
_chemical_formula_sum            'C56 H46 Cl N3 Ni P2'
_chemical_formula_weight         917.06
_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_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                87.1739(12)
_cell_angle_beta                 81.6515(12)
_cell_angle_gamma                71.6855(13)
_cell_formula_units_Z            2
_cell_length_a                   10.05434(14)
_cell_length_b                   11.14458(16)
_cell_length_c                   22.0783(3)
_cell_measurement_reflns_used    33716
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2860
_cell_measurement_theta_min      2.0170
_cell_volume                     2323.69(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00-180.00  258
  2  ω   -110.00  16.00   0.50   16.00    --  -20.00   0.00-180.00  252
  3  ω    -79.00  19.00   0.50   16.00    --  -20.00 -72.00 -36.00  196
  4  ω    -58.50 -24.50   0.50   16.00    --  -20.00 -72.00 108.00   68
  5  ω    -34.50   5.00   0.50   16.00    --  -20.00 -72.00  36.00   79
  6  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00-180.00   61
  7  ω    -63.00  70.00   0.50   16.00    --  -20.00   0.00  36.00  266
  8  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  258
  9  ω    -59.00 -23.00   0.50   16.00    --  -20.00  72.00 108.00   72
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.214
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13613
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+0.6418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12000
_reflns_number_total             13613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04302k2.cif
_cod_data_source_block           compound-17
_cod_depositor_comments
'Adding full bibliography for 7703162--7703172.cif.'
_cod_database_code               7703169
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-C15 \\sim P1-C0
 with sigma of 0.02
 C15-C20 \\sim C0-C2AA
 with sigma of 0.02
 C15-C16 \\sim C0-C4BA
 with sigma of 0.02
 C20-C19 \\sim C2AA-C1AA
 with sigma of 0.02
 C16-C17 \\sim C4BA-C0AA
 with sigma of 0.02
 C18-C19 \\sim C5BA-C1AA
 with sigma of 0.02
 C18-C17 \\sim C5BA-C0AA
 with sigma of 0.02
 P1-C20 \\sim P1-C2AA
 with sigma of 0.04
 P1-C16 \\sim P1-C4BA
 with sigma of 0.04
 C15-C19 \\sim C0-C1AA
 with sigma of 0.04
 C15-C17 \\sim C0-C0AA
 with sigma of 0.04
 C20-C16 \\sim C2AA-C4BA
 with sigma of 0.04
 C20-C18 \\sim C2AA-C5BA
 with sigma of 0.04
 C16-C18 \\sim C4BA-C5BA
 with sigma of 0.04
 C19-C17 \\sim C1AA-C0AA
 with sigma of 0.04
 P1-C21 \\sim P1-C3AA
 with sigma of 0.02
 C21-C26 \\sim C3AA-C4AA
 with sigma of 0.02
 C21-C22 \\sim C3AA-C8AA
 with sigma of 0.02
 C26-C25 \\sim C4AA-C5AA
 with sigma of 0.02
 C23-C24 \\sim C7AA-C6AA
 with sigma of 0.02
 C23-C22 \\sim C7AA-C8AA
 with sigma of 0.02
 C24-C25 \\sim C6AA-C5AA
 with sigma of 0.02
 P1-C26 \\sim P1-C4AA
 with sigma of 0.04
 P1-C22 \\sim P1-C8AA
 with sigma of 0.04
 C21-C23 \\sim C3AA-C7AA
 with sigma of 0.04
 C21-C25 \\sim C3AA-C5AA
 with sigma of 0.04
 C26-C24 \\sim C4AA-C6AA
 with sigma of 0.04
 C26-C22 \\sim C4AA-C8AA
 with sigma of 0.04
 C23-C25 \\sim C7AA-C5AA
 with sigma of 0.04
 C24-C22 \\sim C6AA-C8AA
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C50-C45 \\sim C50A-C45A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C47-C46 \\sim C47A-C46A
 with sigma of 0.02
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 C50-C48 \\sim C50A-C48A
 with sigma of 0.04
 C50-C46 \\sim C50A-C46A
 with sigma of 0.04
 C49-C47 \\sim C49A-C47A
 with sigma of 0.04
 C49-C45 \\sim C49A-C45A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C47-C45 \\sim C47A-C45A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3AA, C8AA, C7AA, C6AA, C5AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 C0, C4BA, C0AA, C5BA, C1AA, C2AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48A, C47A, C46A, C45A, C50A, C49A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, C50, C49, C48, C47, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C0)=Sof(C4BA)=Sof(H4BA)=Sof(C0AA)=Sof(H0AA)=Sof(C5BA)=Sof(H5BA)=Sof(C1AA)=
 Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=1-FVAR(1)
 Sof(C15)=Sof(C20)=Sof(H20)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C17)=Sof(H17)=FVAR(1)
 Sof(C3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=
 Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=Sof(H8AA)=1-FVAR(2)
 Sof(C21)=Sof(C26)=Sof(H26)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C22)=
 Sof(H22)=Sof(C25)=Sof(H25)=FVAR(2)
 Sof(C50A)=Sof(H50A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=1-FVAR(3)
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=
 Sof(C46)=Sof(H46)=Sof(C45)=Sof(H45)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C38(H38), C13(H13), C4(H4), C30(H30), C32(H32), C5(H5), C34(H34),
 C3(H3), C12(H12), C2(H2), C28(H28), C11(H11), C37(H37), C35(H35), C36(H36),
 C20(H20), C10(H10), C42(H42), C16(H16), C29(H29), C54(H54), C43(H43), C52(H52),
  C56(H56), C41(H41), C55(H55), C39(H39), C18(H18), C19(H19), C53(H53),
 C17(H17), C40(H40), C51(H51), C44(H44), C26(H26), C23(H23), C24(H24), C22(H22),
  C25(H25), C4BA(H4BA), C0AA(H0AA), C5BA(H5BA), C1AA(H1AA), C2AA(H2AA),
 C4AA(H4AA), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), C50(H50), C49(H49),
  C48(H48), C47(H47), C46(H46), C45(H45), C50A(H50A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A), C49A(H49A)
5.b Fitted hexagon refined as free rotating group:
 C50(C49,C48,C47,C46,C45)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57494(2) 0.67363(2) 0.24120(2) 0.02472(5) Uani 1 1 d . . . . .
P2 P 0.69680(3) 0.63276(3) 0.31841(2) 0.02507(7) Uani 1 1 d . . . . .
Cl1 Cl 0.38633(3) 0.78894(4) 0.29727(2) 0.03755(8) Uani 1 1 d . . . . .
P1 P 0.47801(3) 0.72139(3) 0.15676(2) 0.02679(7) Uani 1 1 d D . . . .
N3 N 0.93100(15) 0.39587(12) 0.16712(6) 0.0474(3) Uani 1 1 d . . . . .
C15 C 0.4082(10) 0.5974(8) 0.1375(3) 0.0243(11) Uani 0.57(3) 1 d D U P A 1
N2 N 0.90870(14) 0.46697(12) 0.11901(6) 0.0456(3) Uani 1 1 d . . . . .
C27 C 0.83248(13) 0.70999(12) 0.30391(5) 0.0276(2) Uani 1 1 d . . . . .
C31 C 1.05838(14) 0.72928(14) 0.31600(7) 0.0376(3) Uani 1 1 d . . . . .
H31 H 1.1452 0.6984 0.3324 0.045 Uiso 1 1 calc R . . . .
C38 C 0.63508(15) 0.77140(15) 0.42766(7) 0.0394(3) Uani 1 1 d . . . . .
H38 H 0.7044 0.8095 0.4105 0.047 Uiso 1 1 calc R . . . .
C8 C 0.82851(13) 0.45143(11) 0.21437(6) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.79075(13) 0.56799(11) 0.13440(5) 0.0356(2) Uani 1 1 d . . . . .
C13 C 0.80718(14) 0.40696(13) 0.38378(6) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.7763 0.4563 0.4200 0.040 Uiso 1 1 calc R . . . .
C4 C 0.80073(18) 0.75291(14) -0.00929(6) 0.0407(3) Uani 1 1 d . . . . .
H4 H 0.8681 0.7611 -0.0428 0.049 Uiso 1 1 calc R . . . .
C30 C 1.03169(15) 0.83789(15) 0.28068(7) 0.0391(3) Uani 1 1 d . . . . .
H30 H 1.1002 0.8811 0.2727 0.047 Uiso 1 1 calc R . . . .
C32 C 0.95945(14) 0.66491(13) 0.32777(6) 0.0330(3) Uani 1 1 d . . . . .
H32 H 0.9786 0.5903 0.3521 0.040 Uiso 1 1 calc R . . . .
C5 C 0.84400(16) 0.67018(14) 0.03790(6) 0.0354(3) Uani 1 1 d . . . . .
H5 H 0.9406 0.6211 0.0366 0.042 Uiso 1 1 calc R . . . .
C1 C 0.60331(14) 0.73228(12) 0.09012(5) 0.0297(2) Uani 1 1 d . . . . .
C34 C 0.50309(16) 0.62789(14) 0.42027(6) 0.0395(3) Uani 1 1 d . . . . .
H34 H 0.4816 0.5676 0.3977 0.047 Uiso 1 1 calc R . . . .
C3 C 0.65993(19) 0.82389(15) -0.00805(6) 0.0436(3) Uani 1 1 d . . . . .
H3 H 0.6306 0.8792 -0.0411 0.052 Uiso 1 1 calc R . . . .
C33 C 0.60683(13) 0.68168(12) 0.39485(5) 0.0294(2) Uani 1 1 d . . . . .
C12 C 0.87118(15) 0.27709(13) 0.38787(6) 0.0367(3) Uani 1 1 d . . . . .
H12 H 0.8847 0.2381 0.4267 0.044 Uiso 1 1 calc R . . . .
C6 C 0.74476(14) 0.65900(12) 0.08768(5) 0.0300(2) Uani 1 1 d . . . . .
C2 C 0.56176(17) 0.81416(14) 0.04157(6) 0.0379(3) Uani 1 1 d . . . . .
H2 H 0.4654 0.8637 0.0425 0.045 Uiso 1 1 calc R . . . .
C14 C 0.78801(13) 0.46528(12) 0.32686(6) 0.0286(2) Uani 1 1 d . . . . .
C9 C 0.83663(13) 0.39206(12) 0.27374(6) 0.0307(2) Uani 1 1 d . . . . .
C28 C 0.80567(16) 0.81956(14) 0.26847(7) 0.0408(3) Uani 1 1 d . . . . .
H28 H 0.7189 0.8508 0.2520 0.049 Uiso 1 1 calc R . . . .
C11 C 0.91506(16) 0.20482(13) 0.33525(7) 0.0386(3) Uani 1 1 d . . . . .
H11 H 0.9563 0.1158 0.3381 0.046 Uiso 1 1 calc R . . . .
C37 C 0.56139(19) 0.80575(18) 0.48608(8) 0.0521(4) Uani 1 1 d . . . . .
H37 H 0.5805 0.8674 0.5086 0.062 Uiso 1 1 calc R . . . .
C35 C 0.43164(18) 0.66232(17) 0.47835(7) 0.0482(4) Uani 1 1 d . . . . .
H35 H 0.3619 0.6248 0.4957 0.058 Uiso 1 1 calc R . . . .
C36 C 0.46086(18) 0.75032(18) 0.51110(7) 0.0516(4) Uani 1 1 d . . . . .
H36 H 0.4118 0.7731 0.5510 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3988(8) 0.5649(7) 0.0782(3) 0.0379(12) Uani 0.57(3) 1 d D U P A 1
H20 H 0.4373 0.6033 0.0436 0.045 Uiso 0.57(3) 1 calc R . P A 1
C10 C 0.89907(15) 0.26165(13) 0.27837(7) 0.0371(3) Uani 1 1 d . . . . .
H10 H 0.9308 0.2116 0.2424 0.045 Uiso 1 1 calc R . . . .
C7 C 0.73583(13) 0.56244(11) 0.19536(5) 0.0277(2) Uani 1 1 d . . . . .
C42 C 0.3171(3) 1.1493(2) 0.33593(11) 0.0703(6) Uani 1 1 d . . . . .
H42 H 0.2515 1.1028 0.3411 0.084 Uiso 1 1 calc R . . . .
C16 C 0.3345(12) 0.5517(10) 0.1866(3) 0.0432(16) Uani 0.57(3) 1 d D U P A 1
H16 H 0.3354 0.5768 0.2270 0.052 Uiso 0.57(3) 1 calc R . P A 1
C29 C 0.90529(18) 0.88352(16) 0.25706(8) 0.0471(4) Uani 1 1 d . . . . .
H29 H 0.8864 0.9586 0.2330 0.057 Uiso 1 1 calc R . . . .
C54 C 0.0472(3) 1.05457(18) 0.54344(10) 0.0618(5) Uani 1 1 d . . . . .
H54 H 0.0807 1.0922 0.5732 0.074 Uiso 1 1 calc R . . . .
C43 C 0.2700(2) 1.2767(2) 0.33060(11) 0.0724(6) Uani 1 1 d . . . . .
H43 H 0.1715 1.3197 0.3332 0.087 Uiso 1 1 calc R . . . .
C52 C -0.0754(3) 0.62487(19) 0.51068(10) 0.0658(6) Uani 1 1 d . . . . .
H52 H -0.1277 0.7112 0.5183 0.079 Uiso 1 1 calc R . . . .
C56 C 0.0890(2) 0.94502(17) 0.44872(9) 0.0618(5) Uani 1 1 d . . . . .
H56 H 0.1512 0.9073 0.4134 0.074 Uiso 1 1 calc R . . . .
C41 C 0.4585(3) 1.0871(2) 0.33383(11) 0.0714(6) Uani 1 1 d . . . . .
H41 H 0.4910 0.9978 0.3382 0.086 Uiso 1 1 calc R . . . .
C55 C 0.1372(2) 0.99943(18) 0.49206(11) 0.0647(5) Uani 1 1 d . . . . .
H55 H 0.2329 0.9990 0.4866 0.078 Uiso 1 1 calc R . . . .
C39 C 0.5076(3) 1.2816(3) 0.31905(10) 0.0743(7) Uani 1 1 d . . . . .
H39 H 0.5738 1.3274 0.3130 0.089 Uiso 1 1 calc R . . . .
C18 C 0.2580(11) 0.4324(10) 0.1199(4) 0.0491(15) Uani 0.57(3) 1 d D U P A 1
H18 H 0.2061 0.3770 0.1136 0.059 Uiso 0.57(3) 1 calc R . P A 1
C19 C 0.3320(12) 0.4753(10) 0.0708(4) 0.0485(14) Uani 0.57(3) 1 d D U P A 1
H19 H 0.3378 0.4432 0.0311 0.058 Uiso 0.57(3) 1 calc R . P A 1
C53 C 0.0574(3) 0.59369(19) 0.47841(9) 0.0625(5) Uani 1 1 d . . . . .
H53 H 0.0969 0.6582 0.4633 0.075 Uiso 1 1 calc R . . . .
C21 C 0.3245(5) 0.8645(4) 0.1528(2) 0.0344(8) Uani 0.533(7) 1 d D U P A 1
C17 C 0.2596(14) 0.4699(12) 0.1776(3) 0.059(2) Uani 0.57(3) 1 d D U P A 1
H17 H 0.2093 0.4400 0.2117 0.071 Uiso 0.57(3) 1 calc R . P A 1
C40 C 0.5522(2) 1.1530(3) 0.32553(12) 0.0776(7) Uani 1 1 d . . . . .
H40 H 0.6504 1.1094 0.3242 0.093 Uiso 1 1 calc R . . . .
C51 C -0.1339(2) 0.5319(2) 0.53225(9) 0.0649(5) Uani 1 1 d . . . . .
H51 H -0.2266 0.5541 0.5544 0.078 Uiso 1 1 calc R . . . .
C44 C 0.3646(3) 1.3437(2) 0.32142(11) 0.0731(6) Uani 1 1 d . . . . .
H44 H 0.3317 1.4330 0.3167 0.088 Uiso 1 1 calc R . . . .
C26 C 0.2040(4) 0.8638(4) 0.12908(18) 0.0425(8) Uani 0.533(7) 1 d D U P A 1
H26 H 0.1959 0.7867 0.1160 0.051 Uiso 0.533(7) 1 calc R . P A 1
C23 C 0.2241(7) 1.0910(4) 0.16892(19) 0.0556(11) Uani 0.533(7) 1 d D U P A 1
H23 H 0.2300 1.1676 0.1836 0.067 Uiso 0.533(7) 1 calc R . P A 1
C24 C 0.1074(5) 1.0881(4) 0.14398(15) 0.0532(10) Uani 0.533(7) 1 d D U P A 1
H24 H 0.0333 1.1646 0.1400 0.064 Uiso 0.533(7) 1 calc R . P A 1
C22 C 0.3333(5) 0.9779(3) 0.17195(16) 0.0425(8) Uani 0.533(7) 1 d D U P A 1
H22 H 0.4162 0.9786 0.1876 0.051 Uiso 0.533(7) 1 calc R . P A 1
C25 C 0.0954(4) 0.9762(4) 0.12451(16) 0.0557(10) Uani 0.533(7) 1 d D U P A 1
H25 H 0.0132 0.9762 0.1081 0.067 Uiso 0.533(7) 1 calc R . P A 1
C0 C 0.3838(13) 0.6178(12) 0.1402(4) 0.0291(16) Uani 0.43(3) 1 d D U P A 2
C4BA C 0.3017(17) 0.5739(17) 0.1857(4) 0.054(3) Uani 0.43(3) 1 d D U P A 2
H4BA H 0.2967 0.5960 0.2271 0.065 Uiso 0.43(3) 1 calc R . P A 2
C0AA C 0.2272(19) 0.4983(19) 0.1709(5) 0.066(3) Uani 0.43(3) 1 d D U P A 2
H0AA H 0.1686 0.4698 0.2022 0.080 Uiso 0.43(3) 1 calc R . P A 2
C5BA C 0.2364(15) 0.4625(16) 0.1104(5) 0.054(2) Uani 0.43(3) 1 d D U P A 2
H5BA H 0.1848 0.4094 0.1007 0.065 Uiso 0.43(3) 1 calc R . P A 2
C1AA C 0.3199(17) 0.5041(17) 0.0651(5) 0.054(2) Uani 0.43(3) 1 d D U P A 2
H1AA H 0.3203 0.4865 0.0234 0.065 Uiso 0.43(3) 1 calc R . P A 2
C2AA C 0.4039(14) 0.5722(13) 0.0808(5) 0.064(3) Uani 0.43(3) 1 d D U P A 2
H2AA H 0.4751 0.5878 0.0511 0.076 Uiso 0.43(3) 1 calc R . P A 2
C3AA C 0.3576(6) 0.8799(5) 0.1578(3) 0.0379(10) Uani 0.467(7) 1 d D U P A 2
C4AA C 0.2266(5) 0.9060(5) 0.1396(2) 0.0462(10) Uani 0.467(7) 1 d D U P A 2
H4AA H 0.1977 0.8393 0.1265 0.055 Uiso 0.467(7) 1 calc R . P A 2
C5AA C 0.1358(6) 1.0295(6) 0.1402(3) 0.0658(15) Uani 0.467(7) 1 d D U P A 2
H5AA H 0.0455 1.0476 0.1271 0.079 Uiso 0.467(7) 1 calc R . P A 2
C6AA C 0.1776(7) 1.1233(5) 0.1596(2) 0.0633(16) Uani 0.467(7) 1 d D U P A 2
H6AA H 0.1156 1.2076 0.1601 0.076 Uiso 0.467(7) 1 calc R . P A 2
C7AA C 0.3093(7) 1.0996(4) 0.1790(2) 0.0627(15) Uani 0.467(7) 1 d D U P A 2
H7AA H 0.3368 1.1669 0.1925 0.075 Uiso 0.467(7) 1 calc R . P A 2
C8AA C 0.3996(6) 0.9770(3) 0.17851(18) 0.0454(9) Uani 0.467(7) 1 d D U P A 2
H8AA H 0.4893 0.9590 0.1921 0.054 Uiso 0.467(7) 1 calc R . P A 2
C50 C 0.6533(6) 0.2393(5) 0.1429(3) 0.0732(16) Uani 0.510(13) 1 d D U P B 1
H50 H 0.6048 0.2958 0.1755 0.088 Uiso 0.510(13) 1 calc R . P B 1
C49 C 0.6702(7) 0.1110(6) 0.1498(2) 0.0736(17) Uani 0.510(13) 1 d DG U P B 1
H49 H 0.6333 0.0797 0.1871 0.088 Uiso 0.510(13) 1 calc R . P B 1
C48 C 0.7412(10) 0.0283(4) 0.1021(3) 0.089(3) Uani 0.510(13) 1 d DG U P B 1
H48 H 0.7528 -0.0595 0.1068 0.106 Uiso 0.510(13) 1 calc R . P B 1
C47 C 0.7952(8) 0.0739(4) 0.0475(3) 0.086(3) Uani 0.510(13) 1 d DG U P B 1
H47 H 0.8437 0.0174 0.0149 0.103 Uiso 0.510(13) 1 calc R . P B 1
C46 C 0.7782(7) 0.2023(5) 0.0405(3) 0.0686(15) Uani 0.510(13) 1 d DG U P B 1
H46 H 0.8151 0.2335 0.0032 0.082 Uiso 0.510(13) 1 calc R . P B 1
C45 C 0.7073(8) 0.2850(3) 0.0882(4) 0.0749(16) Uani 0.510(13) 1 d DG U P B 1
H45 H 0.6957 0.3728 0.0835 0.090 Uiso 0.510(13) 1 calc R . P B 1
C50A C 0.6528(9) 0.1521(8) 0.1410(4) 0.0822(18) Uani 0.490(13) 1 d D U P B 2
H50A H 0.6021 0.1430 0.1798 0.099 Uiso 0.490(13) 1 calc R . P B 2
C45A C 0.7016(11) 0.0539(7) 0.0993(4) 0.0810(17) Uani 0.490(13) 1 d D U P B 2
H45A H 0.6827 -0.0238 0.1085 0.097 Uiso 0.490(13) 1 calc R . P B 2
C46A C 0.7763(12) 0.0700(7) 0.0456(4) 0.0828(19) Uani 0.490(13) 1 d D U P B 2
H46A H 0.8044 0.0033 0.0166 0.099 Uiso 0.490(13) 1 calc R . P B 2
C47A C 0.8133(12) 0.1727(9) 0.0303(4) 0.0844(19) Uani 0.490(13) 1 d D U P B 2
H47A H 0.8733 0.1767 -0.0067 0.101 Uiso 0.490(13) 1 calc R . P B 2
C48A C 0.7621(14) 0.2722(7) 0.0696(4) 0.092(2) Uani 0.490(13) 1 d D U P B 2
H48A H 0.7834 0.3485 0.0591 0.110 Uiso 0.490(13) 1 calc R . P B 2
C49A C 0.6805(11) 0.2642(7) 0.1240(5) 0.0884(19) Uani 0.490(13) 1 d D U P B 2
H49A H 0.6428 0.3355 0.1502 0.106 Uiso 0.490(13) 1 calc R . P B 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'
Cl Cl 0.1484 0.1585 '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
P2 Ni1 P1 172.004(13) . .
Cl1 Ni1 P2 92.422(13) . .
Cl1 Ni1 P1 92.814(13) . .
C7 Ni1 P2 86.51(4) . .
C7 Ni1 Cl1 175.60(4) . .
C7 Ni1 P1 88.71(4) . .
C27 P2 Ni1 108.04(4) . .
C27 P2 C33 105.44(6) . .
C27 P2 C14 106.50(6) . .
C33 P2 Ni1 119.25(4) . .
C14 P2 Ni1 112.80(4) . .
C14 P2 C33 103.93(6) . .
C15 P1 Ni1 110.7(3) . .
C15 P1 C21 101.8(4) . .
C1 P1 Ni1 113.19(4) . .
C1 P1 C15 104.5(2) . .
C1 P1 C21 104.68(15) . .
C21 P1 Ni1 120.42(15) . .
C0 P1 Ni1 113.9(4) . .
C0 P1 C1 109.2(3) . .
C0 P1 C3AA 107.3(5) . .
C3AA P1 Ni1 112.28(18) . .
C3AA P1 C1 99.81(19) . .
N2 N3 C8 108.12(12) . .
C20 C15 P1 125.4(4) . .
C16 C15 P1 114.9(4) . .
C16 C15 C20 118.5(5) . .
N3 N2 N1 108.02(11) . .
C32 C27 P2 122.32(10) . .
C32 C27 C28 119.54(12) . .
C28 C27 P2 118.13(10) . .
C30 C31 C32 120.60(13) . .
C33 C38 C37 119.79(15) . .
N3 C8 C9 117.93(11) . .
N3 C8 C7 110.95(11) . .
C7 C8 C9 131.05(11) . .
N2 N1 C6 117.80(11) . .
N2 N1 C7 111.20(11) . .
C7 N1 C6 131.00(11) . .
C12 C13 C14 120.51(13) . .
C5 C4 C3 120.51(13) . .
C29 C30 C31 119.89(13) . .
C27 C32 C31 119.77(13) . .
C4 C5 C6 119.70(14) . .
C6 C1 P1 119.48(9) . .
C6 C1 C2 119.00(12) . .
C2 C1 P1 121.51(11) . .
C35 C34 C33 120.05(15) . .
C4 C3 C2 119.88(13) . .
C38 C33 P2 122.54(10) . .
C38 C33 C34 119.46(12) . .
C34 C33 P2 117.99(10) . .
C11 C12 C13 119.85(13) . .
C5 C6 N1 118.65(12) . .
C1 C6 N1 121.05(11) . .
C1 C6 C5 120.27(12) . .
C3 C2 C1 120.62(14) . .
C13 C14 P2 122.83(10) . .
C13 C14 C9 119.26(12) . .
C9 C14 P2 117.88(9) . .
C14 C9 C8 120.26(11) . .
C10 C9 C8 119.91(12) . .
C10 C9 C14 119.76(12) . .
C29 C28 C27 120.27(13) . .
C12 C11 C10 120.29(13) . .
C36 C37 C38 120.19(16) . .
C36 C35 C34 120.41(16) . .
C35 C36 C37 120.08(14) . .
C19 C20 C15 118.8(5) . .
C11 C10 C9 120.27(13) . .
C8 C7 Ni1 128.39(9) . .
C8 C7 N1 101.70(10) . .
N1 C7 Ni1 129.90(10) . .
C43 C42 C41 120.3(2) . .
C17 C16 C15 121.1(5) . .
C30 C29 C28 119.93(14) . .
C56 C54 C55 119.9(2) 2_576 .
C42 C43 C44 120.0(2) . .
C53 C52 C51 120.42(19) . .
C54 C56 C55 119.90(19) 2_576 .
C40 C41 C42 119.9(2) . .
C56 C55 C54 120.2(2) . .
C40 C39 C44 118.8(2) . .
C17 C18 C19 119.5(5) . .
C18 C19 C20 121.4(5) . .
C52 C53 C51 119.8(2) . 2_566
C26 C21 P1 122.8(3) . .
C22 C21 P1 118.1(3) . .
C22 C21 C26 119.0(4) . .
C18 C17 C16 120.1(5) . .
C41 C40 C39 120.9(2) . .
C52 C51 C53 119.8(2) . 2_566
C43 C44 C39 120.1(2) . .
C25 C26 C21 119.8(4) . .
C24 C23 C22 117.8(4) . .
C23 C24 C25 121.5(4) . .
C21 C22 C23 121.9(4) . .
C24 C25 C26 119.8(4) . .
C4BA C0 P1 121.4(7) . .
C4BA C0 C2AA 119.4(8) . .
C2AA C0 P1 118.9(7) . .
C0AA C4BA C0 119.7(8) . .
C4BA C0AA C5BA 120.7(8) . .
C1AA C5BA C0AA 119.9(7) . .
C5BA C1AA C2AA 119.2(8) . .
C1AA C2AA C0 119.9(9) . .
C4AA C3AA P1 121.5(4) . .
C4AA C3AA C8AA 120.1(4) . .
C8AA C3AA P1 118.4(4) . .
C3AA C4AA C5AA 120.5(5) . .
C6AA C5AA C4AA 119.2(5) . .
C5AA C6AA C7AA 121.7(5) . .
C8AA C7AA C6AA 119.2(5) . .
C7AA C8AA C3AA 119.3(5) . .
C49 C50 C45 120.0 . .
C48 C49 C50 120.0 . .
C49 C48 C47 120.0 . .
C46 C47 C48 120.0 . .
C47 C46 C45 120.0 . .
C46 C45 C50 120.0 . .
C45A C50A C49A 117.6(6) . .
C46A C45A C50A 119.1(6) . .
C47A C46A C45A 124.3(6) . .
C46A C47A C48A 117.5(7) . .
C47A C48A C49A 121.1(6) . .
C48A C49A C50A 120.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P2 2.1896(3) .
Ni1 Cl1 2.1734(3) .
Ni1 P1 2.1937(3) .
Ni1 C7 1.8882(12) .
P2 C27 1.8133(12) .
P2 C33 1.8170(12) .
P2 C14 1.8163(13) .
P1 C15 1.827(5) .
P1 C1 1.8185(12) .
P1 C21 1.847(4) .
P1 C0 1.788(8) .
P1 C3AA 1.800(5) .
N3 N2 1.2964(18) .
N3 C8 1.3727(16) .
C15 C20 1.399(6) .
C15 C16 1.391(5) .
N2 N1 1.3678(16) .
C27 C32 1.3877(18) .
C27 C28 1.3914(18) .
C31 C30 1.382(2) .
C31 C32 1.3880(19) .
C38 C33 1.3838(19) .
C38 C37 1.397(2) .
C8 C9 1.4403(17) .
C8 C7 1.3831(17) .
N1 C6 1.4308(17) .
N1 C7 1.3847(16) .
C13 C12 1.3913(19) .
C13 C14 1.3964(17) .
C4 C5 1.382(2) .
C4 C3 1.385(2) .
C30 C29 1.380(2) .
C5 C6 1.4019(17) .
C1 C6 1.3945(19) .
C1 C2 1.3965(18) .
C34 C33 1.3971(19) .
C34 C35 1.384(2) .
C3 C2 1.388(2) .
C12 C11 1.383(2) .
C14 C9 1.3992(18) .
C9 C10 1.3954(18) .
C28 C29 1.3902(19) .
C11 C10 1.386(2) .
C37 C36 1.380(3) .
C35 C36 1.372(3) .
C20 C19 1.395(6) .
C42 C43 1.354(3) .
C42 C41 1.367(3) .
C16 C17 1.390(5) .
C54 C56 1.354(3) 2_576
C54 C55 1.380(3) .
C43 C44 1.370(3) .
C52 C53 1.366(3) .
C52 C51 1.379(3) .
C56 C54 1.354(3) 2_576
C56 C55 1.377(3) .
C41 C40 1.354(3) .
C39 C40 1.367(4) .
C39 C44 1.381(4) .
C18 C19 1.377(5) .
C18 C17 1.365(6) .
C53 C51 1.382(3) 2_566
C21 C26 1.390(5) .
C21 C22 1.385(5) .
C51 C53 1.382(3) 2_566
C26 C25 1.389(4) .
C23 C24 1.376(8) .
C23 C22 1.394(6) .
C24 C25 1.385(7) .
C0 C4BA 1.376(8) .
C0 C2AA 1.393(9) .
C4BA C0AA 1.368(8) .
C0AA C5BA 1.395(8) .
C5BA C1AA 1.370(8) .
C1AA C2AA 1.387(9) .
C3AA C4AA 1.372(6) .
C3AA C8AA 1.398(6) .
C4AA C5AA 1.392(6) .
C5AA C6AA 1.352(9) .
C6AA C7AA 1.393(8) .
C7AA C8AA 1.382(5) .
C50 C49 1.3900 .
C50 C45 1.3900 .
C49 C48 1.3900 .
C48 C47 1.3900 .
C47 C46 1.3900 .
C46 C45 1.3900 .
C50A C45A 1.384(7) .
C50A C49A 1.386(8) .
C45A C46A 1.345(8) .
C46A C47A 1.324(8) .
C47A C48A 1.362(8) .
C48A C49A 1.369(9) .
