#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/36/7013652.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_7013652
loop_
_publ_author_name
'Bellabarba, Ronan M.'
'Gomes, Pedro T.'
'Pascu, Sofia I.'
_publ_section_title
;
 Synthesis of allyl- and aryl-iminopyrrolyl complexes of nickel
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4431
_journal_page_last               4436
_journal_paper_doi               10.1039/b311323j
_journal_year                    2003
_chemical_formula_moiety         ' C39 H37 N2 Ni1 P1 '
_chemical_formula_sum            'C39 H37 N2 Ni P'
_chemical_formula_weight         623.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-19-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 98.1760(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7076(2)
_cell_length_b                   13.0259(2)
_cell_length_c                   21.3494(3)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     3222.73(9)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Watkin et al 2001)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2001)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14689
_diffrn_reflns_theta_full        27.496
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.757
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1381
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.008268
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
Ai are:
0.250 0.981E-01 0.658E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0370
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4081
_reflns_number_total             7381
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b311323j.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C39 H37 N2 Ni1 P1 '
_cod_database_code               7013652
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags
_atom_site_attached_hydrogens
Ni1 Ni 0.82826(3) 0.01192(3) 0.243209(15) 0.0214 1.0000 Uani . .
P1 P 0.88887(5) 0.01186(5) 0.34300(3) 0.0212 1.0000 Uani . .
N1 N 0.97050(19) -0.02752(16) 0.2129(1) 0.0245 1.0000 Uani . .
N2 N 0.77313(18) 0.02742(16) 0.15270(9) 0.0214 1.0000 Uani . .
C1 C 0.8245(2) 0.0051(3) 0.04524(12) 0.0350 1.0000 Uani . .
C2 C 0.8472(2) -0.0012(2) 0.11607(11) 0.0234 1.0000 Uani . .
C3 C 0.9557(2) -0.03713(18) 0.14757(12) 0.0229 1.0000 Uani . .
C4 C 1.0549(2) -0.0755(2) 0.12751(13) 0.0278 1.0000 Uani . .
C5 C 1.1340(2) -0.0911(2) 0.18200(14) 0.0328 1.0000 Uani . .
C6 C 1.0789(2) -0.0613(2) 0.23279(13) 0.0299 1.0000 Uani . .
C7 C 0.6690(2) 0.0789(2) 0.12657(11) 0.0237 1.0000 Uani . .
C8 C 0.6685(2) 0.1861(2) 0.12614(12) 0.0260 1.0000 Uani . .
C9 C 0.5665(2) 0.2363(2) 0.10376(13) 0.0299 1.0000 Uani . .
C10 C 0.4661(2) 0.1837(2) 0.08156(13) 0.0330 1.0000 Uani . .
C11 C 0.4692(2) 0.0776(2) 0.08233(14) 0.0336 1.0000 Uani . .
C12 C 0.5691(2) 0.0231(2) 0.10463(12) 0.0283 1.0000 Uani . .
C13 C 0.5685(3) -0.0924(2) 0.10421(15) 0.0374 1.0000 Uani . .
C14 C 0.7758(3) 0.2456(2) 0.15020(15) 0.0373 1.0000 Uani . .
C15 C 0.3569(3) 0.2419(3) 0.05787(17) 0.0483 1.0000 Uani . .
C16 C 0.6756(2) 0.0225(2) 0.26308(11) 0.0262 1.0000 Uani . .
C17 C 0.6146(3) -0.0688(3) 0.26737(14) 0.0360 1.0000 Uani . .
C18 C 0.4987(3) -0.0683(3) 0.27499(16) 0.0484 1.0000 Uani . .
C19 C 0.4407(3) 0.0239(3) 0.27861(17) 0.0540 1.0000 Uani . .
C20 C 0.4997(3) 0.1150(3) 0.27523(16) 0.0469 1.0000 Uani . .
C21 C 0.6159(3) 0.1147(2) 0.26757(13) 0.0334 1.0000 Uani . .
C22 C 1.0318(2) 0.0702(2) 0.36098(12) 0.0243 1.0000 Uani . .
C23 C 1.0535(2) 0.1623(2) 0.33094(13) 0.0303 1.0000 Uani . .
C24 C 1.1610(3) 0.2081(2) 0.34189(14) 0.0344 1.0000 Uani . .
C25 C 1.2503(3) 0.1616(2) 0.38151(14) 0.0365 1.0000 Uani . .
C26 C 1.2309(3) 0.0699(2) 0.41088(13) 0.0343 1.0000 Uani . .
C27 C 1.1227(2) 0.0246(2) 0.40132(12) 0.0274 1.0000 Uani . .
C28 C 0.9044(2) -0.11672(19) 0.37640(12) 0.0222 1.0000 Uani . .
C29 C 0.9224(2) -0.1339(2) 0.44218(12) 0.0276 1.0000 Uani . .
C30 C 0.9362(2) -0.2328(2) 0.46498(13) 0.0319 1.0000 Uani . .
C31 C 0.9316(3) -0.3153(2) 0.42411(15) 0.0349 1.0000 Uani . .
C32 C 0.9134(3) -0.2995(2) 0.35948(14) 0.0341 1.0000 Uani . .
C33 C 0.9000(2) -0.2002(2) 0.33575(13) 0.0278 1.0000 Uani . .
C34 C 0.8013(2) 0.0795(2) 0.39460(12) 0.0257 1.0000 Uani . .
C35 C 0.7066(3) 0.0304(2) 0.41371(14) 0.0356 1.0000 Uani . .
C36 C 0.6299(3) 0.0844(3) 0.44544(15) 0.0430 1.0000 Uani . .
C37 C 0.6480(3) 0.1874(3) 0.45806(16) 0.0495 1.0000 Uani . .
C38 C 0.7418(3) 0.2363(3) 0.43991(18) 0.0528 1.0000 Uani . .
C39 C 0.8191(3) 0.1828(2) 0.40804(15) 0.0389 1.0000 Uani . .
H41 H 1.0663 -0.0866 0.0817 0.0343 1.0000 Uiso . .
H51 H 1.2111 -0.1149 0.1850 0.0389 1.0000 Uiso . .
H61 H 1.1101 -0.0638 0.2769 0.0357 1.0000 Uiso . .
H91 H 0.5672 0.3069 0.1033 0.0362 1.0000 Uiso . .
H111 H 0.4035 0.0374 0.0693 0.0409 1.0000 Uiso . .
H171 H 0.6531 -0.1331 0.2649 0.0434 1.0000 Uiso . .
H181 H 0.4566 -0.1342 0.2759 0.0594 1.0000 Uiso . .
H191 H 0.3638 0.0271 0.2825 0.0664 1.0000 Uiso . .
H201 H 0.4609 0.1837 0.2781 0.0577 1.0000 Uiso . .
H211 H 0.6578 0.1799 0.2663 0.0407 1.0000 Uiso . .
H231 H 0.9913 0.1926 0.3018 0.0361 1.0000 Uiso . .
H241 H 1.1721 0.2701 0.3220 0.0419 1.0000 Uiso . .
H251 H 1.3234 0.1939 0.3875 0.0441 1.0000 Uiso . .
H261 H 1.2909 0.0375 0.4382 0.0412 1.0000 Uiso . .
H271 H 1.1122 -0.0386 0.4210 0.0326 1.0000 Uiso . .
H291 H 0.9212 -0.0772 0.4691 0.0340 1.0000 Uiso . .
H301 H 0.9457 -0.2422 0.5070 0.0385 1.0000 Uiso . .
H311 H 0.9411 -0.3850 0.4395 0.0429 1.0000 Uiso . .
H321 H 0.9101 -0.3544 0.3309 0.0420 1.0000 Uiso . .
H331 H 0.8881 -0.1883 0.2907 0.0334 1.0000 Uiso . .
H351 H 0.6914 -0.0390 0.4022 0.0439 1.0000 Uiso . .
H361 H 0.5600 0.0461 0.4567 0.0535 1.0000 Uiso . .
H371 H 0.5980 0.2265 0.4793 0.0605 1.0000 Uiso . .
H381 H 0.7586 0.3071 0.4486 0.0642 1.0000 Uiso . .
H391 H 0.8898 0.2177 0.3950 0.0473 1.0000 Uiso . .
H25 H 0.3014 0.1994 0.0314 0.0500 1.0000 Uiso . .
H33 H 0.3720 0.3042 0.0348 0.0500 1.0000 Uiso . .
H35 H 0.3160 0.2651 0.0930 0.0500 1.0000 Uiso . .
H141 H 0.7588 0.3144 0.1501 0.0446 1.0000 Uiso . .
H142 H 0.8360 0.2357 0.1239 0.0446 1.0000 Uiso . .
H143 H 0.8102 0.2227 0.1963 0.0446 1.0000 Uiso . .
H11 H 0.7449 0.0309 0.0319 0.0428 1.0000 Uiso . .
H12 H 0.8819 0.0515 0.0299 0.0428 1.0000 Uiso . .
H13 H 0.8321 -0.0658 0.0274 0.0428 1.0000 Uiso . .
H131 H 0.6467 -0.1182 0.1219 0.0445 1.0000 Uiso . .
H132 H 0.5472 -0.1174 0.0599 0.0445 1.0000 Uiso . .
H133 H 0.5105 -0.1176 0.1309 0.0445 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Ni  ' 0.2850 1.1130 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 . Ni1 . C16 . 26.04(11) yes
C17 . Ni1 . C3 . 129.19(8) yes
C16 . Ni1 . C3 . 143.51(9) yes
C17 . Ni1 . C2 . 110.68(8) yes
C16 . Ni1 . C2 . 115.72(9) yes
C3 . Ni1 . C2 . 29.95(7) yes
C17 . Ni1 . N2 . 92.45(9) yes
C16 . Ni1 . N2 . 91.43(9) yes
C3 . Ni1 . N2 . 55.44(8) yes
C2 . Ni1 . N2 . 25.50(8) yes
C17 . Ni1 . N1 . 141.83(9) yes
C16 . Ni1 . N1 . 166.76(11) yes
C3 . Ni1 . N1 . 27.75(8) yes
C2 . Ni1 . N1 . 57.51(8) yes
N2 . Ni1 . N1 . 82.87(9) yes
C17 . Ni1 . P1 . 89.71(6) yes
C16 . Ni1 . P1 . 88.10(7) yes
C3 . Ni1 . P1 . 126.50(6) yes
C2 . Ni1 . P1 . 156.09(6) yes
N2 . Ni1 . P1 . 174.10(7) yes
N1 . Ni1 . P1 . 98.79(6) yes
C34 . P1 . C28 . 103.92(12) yes
C34 . P1 . C22 . 104.36(12) yes
C28 . P1 . C22 . 105.31(12) yes
C34 . P1 . Ni1 . 117.49(9) yes
C28 . P1 . Ni1 . 112.94(9) yes
C22 . P1 . Ni1 . 111.85(8) yes
C6 . N1 . C3 . 105.3(2) yes
C6 . N1 . Ni1 . 142.51(19) yes
C3 . N1 . Ni1 . 111.62(16) yes
C7 . N2 . C2 . 120.2(2) yes
C7 . N2 . Ni1 . 125.14(16) yes
C2 . N2 . Ni1 . 114.15(17) yes
H13 . C1 . H12 . 109.351 no
H13 . C1 . H11 . 109.358 no
H12 . C1 . H11 . 110.572 no
H13 . C1 . C2 . 108.643 no
H12 . C1 . C2 . 109.496 no
H11 . C1 . C2 . 109.416 no
C3 . C2 . Ni1 . 75.44(14) yes
C3 . C2 . N2 . 115.7(2) yes
Ni1 . C2 . N2 . 40.37(12) yes
C3 . C2 . C1 . 120.7(2) yes
Ni1 . C2 . C1 . 163.87(19) yes
N2 . C2 . C1 . 123.5(2) yes
C4 . C3 . Ni1 . 150.86(19) yes
C4 . C3 . N1 . 110.6(2) yes
Ni1 . C3 . N1 . 40.64(12) yes
C4 . C3 . C2 . 134.4(2) yes
Ni1 . C3 . C2 . 74.72(14) yes
N1 . C3 . C2 . 114.8(2) yes
H41 . C4 . C5 . 128.212 no
H41 . C4 . C3 . 125.377 no
C5 . C4 . C3 . 106.3(2) yes
H51 . C5 . C6 . 125.525 no
H51 . C5 . C4 . 128.106 no
C6 . C5 . C4 . 106.4(2) yes
H61 . C6 . N1 . 121.767 no
H61 . C6 . C5 . 126.822 no
N1 . C6 . C5 . 111.4(2) yes
C12 . C7 . C8 . 121.0(2) yes
C12 . C7 . N2 . 120.7(2) yes
C8 . C7 . N2 . 118.3(2) yes
C14 . C8 . C9 . 120.8(3) yes
C14 . C8 . C7 . 120.7(2) yes
C9 . C8 . C7 . 118.4(3) yes
H91 . C9 . C10 . 119.995 no
H91 . C9 . C8 . 117.799 no
C10 . C9 . C8 . 122.2(3) yes
C15 . C10 . C11 . 121.7(3) yes
C15 . C10 . C9 . 120.2(3) yes
C11 . C10 . C9 . 118.2(3) yes
H111 . C11 . C12 . 115.337 no
H111 . C11 . C10 . 122.288 no
C12 . C11 . C10 . 122.2(3) yes
C13 . C12 . C11 . 120.2(3) yes
C13 . C12 . C7 . 121.6(2) yes
C11 . C12 . C7 . 118.0(3) yes
H133 . C13 . H132 . 109.582 no
H133 . C13 . H131 . 109.455 no
H132 . C13 . H131 . 110.077 no
H133 . C13 . C12 . 109.009 no
H132 . C13 . C12 . 109.493 no
H131 . C13 . C12 . 109.359 no
H143 . C14 . H142 . 106.899 no
H143 . C14 . H141 . 109.528 no
H142 . C14 . H141 . 107.647 no
H143 . C14 . C8 . 111.383 no
H142 . C14 . C8 . 111.997 no
H141 . C14 . C8 . 109.401 no
H35 . C15 . H33 . 105.668 no
H35 . C15 . H25 . 104.952 no
H33 . C15 . H25 . 109.575 no
H35 . C15 . C10 . 112.029 no
H33 . C15 . C10 . 112.283 no
H25 . C15 . C10 . 111.828 no
C21 . C16 . C17 . 117.4(3) yes
C21 . C16 . Ni1 . 124.9(2) yes
C17 . C16 . Ni1 . 117.3(2) yes
H171 . C17 . C18 . 119.166 no
H171 . C17 . Ni1 . 83.118 no
C18 . C17 . Ni1 . 157.4(3) yes
H171 . C17 . C16 . 119.494 no
C18 . C17 . C16 . 121.4(3) yes
Ni1 . C17 . C16 . 36.63(14) yes
H181 . C18 . C19 . 119.962 no
H181 . C18 . C17 . 119.601 no
C19 . C18 . C17 . 120.3(3) yes
H191 . C19 . C20 . 118.017 no
H191 . C19 . C18 . 122.672 no
C20 . C19 . C18 . 119.3(3) yes
H201 . C20 . C21 . 117.707 no
H201 . C20 . C19 . 121.829 no
C21 . C20 . C19 . 120.5(3) yes
H211 . C21 . C20 . 120.042 no
H211 . C21 . C16 . 118.839 no
C20 . C21 . C16 . 121.1(3) yes
C27 . C22 . C23 . 118.2(2) yes
C27 . C22 . P1 . 123.0(2) yes
C23 . C22 . P1 . 118.7(2) yes
H231 . C23 . C24 . 120.875 no
H231 . C23 . C22 . 118.301 no
C24 . C23 . C22 . 120.8(3) yes
H241 . C24 . C25 . 121.072 no
H241 . C24 . C23 . 118.663 no
C25 . C24 . C23 . 120.3(3) yes
H251 . C25 . C26 . 121.798 no
H251 . C25 . C24 . 118.543 no
C26 . C25 . C24 . 119.7(3) yes
H261 . C26 . C27 . 118.969 no
H261 . C26 . C25 . 120.575 no
C27 . C26 . C25 . 120.5(3) yes
H271 . C27 . C26 . 118.782 no
H271 . C27 . C22 . 120.597 no
C26 . C27 . C22 . 120.5(2) yes
C33 . C28 . C29 . 119.0(2) yes
C33 . C28 . P1 . 118.95(19) yes
C29 . C28 . P1 . 121.9(2) yes
H291 . C29 . C30 . 122.144 no
H291 . C29 . C28 . 118.227 no
C30 . C29 . C28 . 119.6(2) yes
H301 . C30 . C31 . 120.952 no
H301 . C30 . C29 . 118.224 no
C31 . C30 . C29 . 120.8(3) yes
H311 . C31 . C32 . 118.203 no
H311 . C31 . C30 . 121.537 no
C32 . C31 . C30 . 120.1(3) yes
H321 . C32 . C33 . 118.840 no
H321 . C32 . C31 . 121.523 no
C33 . C32 . C31 . 119.7(3) yes
H331 . C33 . C28 . 119.010 no
H331 . C33 . C32 . 120.379 no
C28 . C33 . C32 . 120.7(3) yes
C39 . C34 . C35 . 119.3(3) yes
C39 . C34 . P1 . 120.7(2) yes
C35 . C34 . P1 . 119.5(2) yes
H351 . C35 . C36 . 119.906 no
H351 . C35 . C34 . 119.459 no
C36 . C35 . C34 . 120.5(3) yes
H361 . C36 . C37 . 122.595 no
H361 . C36 . C35 . 117.695 no
C37 . C36 . C35 . 119.7(3) yes
H371 . C37 . C38 . 117.570 no
H371 . C37 . C36 . 122.207 no
C38 . C37 . C36 . 120.2(3) yes
H381 . C38 . C39 . 116.564 no
H381 . C38 . C37 . 122.951 no
C39 . C38 . C37 . 120.4(3) yes
H391 . C39 . C34 . 118.766 no
H391 . C39 . C38 . 121.381 no
C34 . C39 . C38 . 119.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . C17 . 2.828(3) yes
Ni1 . C16 . 1.900(3) yes
Ni1 . C3 . 2.769(3) yes
Ni1 . C2 . 2.759(2) yes
Ni1 . N2 . 1.959(2) yes
Ni1 . N1 . 1.940(2) yes
Ni1 . P1 . 2.1478(7) yes
P1 . C34 . 1.834(3) yes
P1 . C28 . 1.820(3) yes
P1 . C22 . 1.830(3) yes
N1 . C6 . 1.353(3) yes
N1 . C3 . 1.386(3) yes
N2 . C7 . 1.435(3) yes
N2 . C2 . 1.302(3) yes
C1 . H13 . 1.008 no
C1 . H12 . 0.992 no
C1 . H11 . 0.993 no
C1 . C2 . 1.501(3) yes
C2 . C3 . 1.427(3) yes
C3 . C4 . 1.387(4) yes
C4 . H41 . 1.015 no
C4 . C5 . 1.396(4) yes
C5 . H51 . 0.948 no
C5 . C6 . 1.394(4) yes
C6 . H61 . 0.960 no
C7 . C12 . 1.399(4) yes
C7 . C8 . 1.396(4) yes
C8 . C14 . 1.504(4) yes
C8 . C9 . 1.383(4) yes
C9 . H91 . 0.920 no
C9 . C10 . 1.387(4) yes
C10 . C15 . 1.509(4) yes
C10 . C11 . 1.383(4) yes
C11 . H111 . 0.937 no
C11 . C12 . 1.394(4) yes
C12 . C13 . 1.501(4) yes
C13 . H133 . 1.000 no
C13 . H132 . 1.000 no
C13 . H131 . 1.000 no
C14 . H143 . 1.053 no
C14 . H142 . 0.969 no
C14 . H141 . 0.918 no
C15 . H35 . 0.992 no
C15 . H33 . 0.978 no
C15 . H25 . 0.971 no
C16 . C21 . 1.399(4) yes
C16 . C17 . 1.398(4) yes
C17 . H171 . 0.954 no
C17 . C18 . 1.392(4) yes
C18 . H181 . 0.991 no
C18 . C19 . 1.386(5) yes
C19 . H191 . 0.918 no
C19 . C20 . 1.379(5) yes
C20 . H201 . 1.009 no
C20 . C21 . 1.396(4) yes
C21 . H211 . 0.982 no
C22 . C27 . 1.400(4) yes
C22 . C23 . 1.400(4) yes
C23 . H231 . 0.971 no
C23 . C24 . 1.383(4) yes
C24 . H241 . 0.931 no
C24 . C25 . 1.388(4) yes
C25 . H251 . 0.945 no
C25 . C26 . 1.382(4) yes
C26 . H261 . 0.946 no
C26 . C27 . 1.388(4) yes
C27 . H271 . 0.940 no
C28 . C33 . 1.388(4) yes
C28 . C29 . 1.405(4) yes
C29 . H291 . 0.939 no
C29 . C30 . 1.381(4) yes
C30 . H301 . 0.897 no
C30 . C31 . 1.379(4) yes
C31 . H311 . 0.967 no
C31 . C32 . 1.380(4) yes
C32 . H321 . 0.938 no
C32 . C33 . 1.392(4) yes
C33 . H331 . 0.963 no
C34 . C39 . 1.385(4) yes
C34 . C35 . 1.391(4) yes
C35 . H351 . 0.948 no
C35 . C36 . 1.389(4) yes
C36 . H361 . 1.017 no
C36 . C37 . 1.378(5) yes
C37 . H371 . 0.941 no
C37 . C38 . 1.371(5) yes
C38 . H381 . 0.955 no
C38 . C39 . 1.394(4) yes
C39 . H391 . 1.016 no
