# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1880112'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universit? de Lyon
France
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.5546(10)
_cell_length_b                   17.1029(15)
_cell_length_c                   13.3750(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.000(10)
_cell_angle_gamma                90
_cell_volume                     2152.4(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

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 C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C9 Ni1 P1 
# Dc =      0.61 Fooo =    388.00 Mu =      9.45 M =    197.78
# Found Formula = C22 H36 Ni1 P1 
# Dc =      1.20 FOOO =    844.00 Mu =      9.77 M =    390.21

_chemical_formula_sum            'C22 H36 Ni P'
_chemical_formula_moiety         'C22 H36 Ni P'
_chemical_compound_source        ?
_chemical_formula_weight         390.21


_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    8714
_cell_measurement_theta_min      3.7030
_cell_measurement_theta_max      29.4080

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.094
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_max          0.372

_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.977

# Sheldrick geometric approximatio 0.87 0.91 
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.942
_oxdiff_exptl_absorpt_empirical_full_max 1.138
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            26929
_reflns_number_total             5472
_diffrn_reflns_av_R_equivalents  0.054
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5472 
# Theoretical number of reflections is about 12479 


_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         29.761
_diffrn_measured_fraction_theta_max 0.889

_diffrn_reflns_theta_full        26.692
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   1.96
_oxford_diffrn_Wilson_scale      0.12

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.98
_refine_diff_density_max         1.00


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5461
_oxford_refine_ls_R_factor_ref   0.0769
_refine_ls_wR_factor_ref         0.1380
_refine_ls_goodness_of_fit_ref   1.0091
_refine_ls_shift/su_max          0.0007090
_refine_ls_shift/su_mean         0.0000445


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5461
_refine_ls_R_factor_all          0.0769
_refine_ls_wR_factor_all         0.1380

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4351
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_gt          0.1096


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 672. 998. 511. 118. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.59275(5) 0.38524(3) 0.59028(3) 0.0238 1.0000 Uani . . . . . .
P2 P 0.64091(9) 0.37330(5) 0.75551(6) 0.0188 1.0000 Uani . . . . . .
C3 C 0.5646(4) 0.4548(2) 0.8218(3) 0.0221 1.0000 Uani . . . . . .
C4 C 0.4029(4) 0.4590(2) 0.7891(3) 0.0255 1.0000 Uani . . . . . .
C5 C 0.3388(4) 0.5253(2) 0.8429(3) 0.0311 1.0000 Uani . . . . . .
C6 C 0.4059(4) 0.6040(2) 0.8259(3) 0.0327 1.0000 Uani . . . . . .
C7 C 0.5670(4) 0.6003(2) 0.8585(3) 0.0299 1.0000 Uani . . . . . .
C8 C 0.6315(4) 0.5344(2) 0.8034(3) 0.0269 1.0000 Uani . . . . . .
H82 H 0.7339 0.5324 0.8281 0.0318 1.0000 Uiso R . . . . .
H81 H 0.6137 0.5451 0.7310 0.0317 1.0000 Uiso R . . . . .
H72 H 0.6068 0.6496 0.8417 0.0360 1.0000 Uiso R . . . . .
H71 H 0.5893 0.5920 0.9316 0.0358 1.0000 Uiso R . . . . .
H62 H 0.3677 0.6447 0.8637 0.0388 1.0000 Uiso R . . . . .
H61 H 0.3850 0.6169 0.7539 0.0388 1.0000 Uiso R . . . . .
H52 H 0.3533 0.5141 0.9153 0.0380 1.0000 Uiso R . . . . .
H51 H 0.2374 0.5278 0.8165 0.0383 1.0000 Uiso R . . . . .
H41 H 0.3530 0.4260 0.7441 0.0332 1.0000 Uiso R . . . . .
H31 H 0.5855 0.4436 0.8948 0.0268 1.0000 Uiso R . . . . .
C9 C 0.8339(3) 0.3781(2) 0.8113(3) 0.0211 1.0000 Uani . . . . . .
C10 C 0.8764(4) 0.3834(2) 0.9267(3) 0.0266 1.0000 Uani . . . . . .
C11 C 1.0354(4) 0.4017(2) 0.9549(3) 0.0320 1.0000 Uani . . . . . .
C12 C 1.1261(4) 0.3414(2) 0.9112(3) 0.0331 1.0000 Uani . . . . . .
C13 C 1.0796(4) 0.3322(2) 0.7962(3) 0.0305 1.0000 Uani . . . . . .
C14 C 0.9207(4) 0.3142(2) 0.7699(3) 0.0236 1.0000 Uani . . . . . .
H141 H 0.8931 0.3115 0.6963 0.0290 1.0000 Uiso R . . . . .
H142 H 0.9022 0.2639 0.8001 0.0290 1.0000 Uiso R . . . . .
H132 H 1.0973 0.3810 0.7641 0.0369 1.0000 Uiso R . . . . .
H131 H 1.1331 0.2910 0.7709 0.0369 1.0000 Uiso R . . . . .
H122 H 1.2258 0.3578 0.9263 0.0401 1.0000 Uiso R . . . . .
H121 H 1.1159 0.2916 0.9441 0.0398 1.0000 Uiso R . . . . .
H112 H 1.0626 0.4029 1.0285 0.0387 1.0000 Uiso R . . . . .
H111 H 1.0524 0.4530 0.9276 0.0388 1.0000 Uiso R . . . . .
H101 H 0.8227 0.4243 0.9529 0.0319 1.0000 Uiso R . . . . .
H102 H 0.8571 0.3337 0.9574 0.0321 1.0000 Uiso R . . . . .
H91 H 0.8653 0.4269 0.7852 0.0256 1.0000 Uiso R . . . . .
C15 C 0.5610(4) 0.2850(2) 0.8046(3) 0.0241 1.0000 Uani . . . . . .
C16 C 0.6141(4) 0.2078(2) 0.7642(3) 0.0278 1.0000 Uani . . . . . .
C17 C 0.5191(4) 0.1396(2) 0.7838(4) 0.0384 1.0000 Uani . . . . . .
C18 C 0.5129(5) 0.1321(2) 0.8962(4) 0.0417 1.0000 Uani . . . . . .
C19 C 0.4658(5) 0.2085(2) 0.9392(4) 0.0422 1.0000 Uani . . . . . .
C20 C 0.5606(4) 0.2771(2) 0.9183(3) 0.0311 1.0000 Uani . . . . . .
H201 H 0.5268 0.3251 0.9447 0.0378 1.0000 Uiso R . . . . .
H202 H 0.6569 0.2673 0.9528 0.0383 1.0000 Uiso R . . . . .
H192 H 0.4688 0.2031 1.0120 0.0512 1.0000 Uiso R . . . . .
H191 H 0.3689 0.2193 0.9064 0.0512 1.0000 Uiso R . . . . .
H182 H 0.4466 0.0910 0.9058 0.0500 1.0000 Uiso R . . . . .
H181 H 0.6065 0.1185 0.9331 0.0498 1.0000 Uiso R . . . . .
H172 H 0.5551 0.0914 0.7590 0.0461 1.0000 Uiso R . . . . .
H171 H 0.4234 0.1485 0.7469 0.0457 1.0000 Uiso R . . . . .
H162 H 0.7100 0.1971 0.8001 0.0339 1.0000 Uiso R . . . . .
H161 H 0.6162 0.2122 0.6921 0.0335 1.0000 Uiso R . . . . .
H151 H 0.4605 0.2881 0.7737 0.0293 1.0000 Uiso R . . . . .
C21 C 0.6789(5) 0.4384(3) 0.4836(3) 0.0369 1.0000 Uani . . . . . .
C22 C 0.7659(4) 0.4476(2) 0.5777(3) 0.0319 1.0000 Uani . . . . . .
H221 H 0.8470 0.4679 0.6117 0.0402 1.0000 Uiso R . . . . .
H211 H 0.6673 0.4494 0.4168 0.0473 1.0000 Uiso R . . . . .
C23 C 0.4363(5) 0.3554(3) 0.4789(3) 0.0381 1.0000 Uani . . . . . .
C24 C 0.4102(5) 0.3268(3) 0.5711(3) 0.0384 1.0000 Uani . . . . . .
H241 H 0.3520 0.2995 0.6029 0.0476 1.0000 Uiso R . . . . .
H231 H 0.4047 0.3586 0.4116 0.0481 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.55(2)
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 . P2 . 2.1873(10) yes
Ni1 . C21 . 1.987(4) yes
Ni1 . C22 . 2.000(4) yes
Ni1 . C23 . 1.985(4) yes
Ni1 . C24 . 1.988(4) yes
P2 . C3 . 1.867(4) yes
P2 . C9 . 1.867(3) yes
P2 . C15 . 1.863(4) yes
C3 . C4 . 1.533(5) yes
C3 . C8 . 1.541(5) yes
C3 . H31 . 0.981 no
C4 . C5 . 1.526(5) yes
C4 . H41 . 0.899 no
C5 . C6 . 1.526(6) yes
C5 . H52 . 0.974 no
C5 . H51 . 0.972 no
C6 . C7 . 1.526(5) yes
C6 . H62 . 0.968 no
C6 . H61 . 0.974 no
C7 . C8 . 1.533(5) yes
C7 . H72 . 0.968 no
C7 . H71 . 0.974 no
C8 . H82 . 0.977 no
C8 . H81 . 0.971 no
C9 . C10 . 1.529(5) yes
C9 . C14 . 1.533(5) yes
C9 . H91 . 0.972 no
C10 . C11 . 1.533(5) yes
C10 . H101 . 0.969 no
C10 . H102 . 0.975 no
C11 . C12 . 1.527(5) yes
C11 . H112 . 0.973 no
C11 . H111 . 0.976 no
C12 . C13 . 1.534(6) yes
C12 . H122 . 0.979 no
C12 . H121 . 0.971 no
C13 . C14 . 1.529(5) yes
C13 . H132 . 0.968 no
C13 . H131 . 0.966 no
C14 . H141 . 0.975 no
C14 . H142 . 0.980 no
C15 . C16 . 1.545(5) yes
C15 . C20 . 1.527(5) yes
C15 . H151 . 0.979 no
C16 . C17 . 1.530(5) yes
C16 . H162 . 0.975 no
C16 . H161 . 0.971 no
C17 . C18 . 1.519(7) yes
C17 . H172 . 0.973 no
C17 . H171 . 0.973 no
C18 . C19 . 1.527(6) yes
C18 . H182 . 0.969 no
C18 . H181 . 0.971 no
C19 . C20 . 1.538(5) yes
C19 . H192 . 0.973 no
C19 . H191 . 0.971 no
C20 . H201 . 0.970 no
C20 . H202 . 0.969 no
C21 . C22 . 1.392(6) yes
C21 . H211 . 0.901 no
C22 . H221 . 0.897 no
C23 . C24 . 1.389(6) yes
C23 . H231 . 0.900 no
C24 . H241 . 0.889 no
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
P2 . Ni1 . C21 . 136.69(13) yes
P2 . Ni1 . C22 . 95.89(12) yes
C21 . Ni1 . C22 . 40.88(17) yes
P2 . Ni1 . C23 . 137.14(15) yes
C21 . Ni1 . C23 . 86.01(19) yes
C22 . Ni1 . C23 . 126.90(18) yes
P2 . Ni1 . C24 . 96.26(13) yes
C21 . Ni1 . C24 . 126.95(19) yes
C22 . Ni1 . C24 . 167.83(17) yes
C23 . Ni1 . C24 . 40.94(19) yes
Ni1 . P2 . C3 . 112.29(11) yes
Ni1 . P2 . C9 . 114.80(11) yes
C3 . P2 . C9 . 102.55(15) yes
Ni1 . P2 . C15 . 113.88(12) yes
C3 . P2 . C15 . 102.72(15) yes
C9 . P2 . C15 . 109.38(16) yes
P2 . C3 . C4 . 110.9(2) yes
P2 . C3 . C8 . 112.1(2) yes
C4 . C3 . C8 . 109.8(3) yes
P2 . C3 . H31 . 107.3 no
C4 . C3 . H31 . 108.3 no
C8 . C3 . H31 . 108.3 no
C3 . C4 . C5 . 111.6(3) yes
C3 . C4 . H41 . 123.5 no
C5 . C4 . H41 . 124.9 no
C4 . C5 . C6 . 111.8(3) yes
C4 . C5 . H52 . 108.8 no
C6 . C5 . H52 . 109.3 no
C4 . C5 . H51 . 108.5 no
C6 . C5 . H51 . 109.1 no
H52 . C5 . H51 . 109.3 no
C5 . C6 . C7 . 110.5(3) yes
C5 . C6 . H62 . 110.5 no
C7 . C6 . H62 . 109.5 no
C5 . C6 . H61 . 109.1 no
C7 . C6 . H61 . 108.4 no
H62 . C6 . H61 . 108.8 no
C6 . C7 . C8 . 111.3(3) yes
C6 . C7 . H72 . 108.3 no
C8 . C7 . H72 . 108.8 no
C6 . C7 . H71 . 109.1 no
C8 . C7 . H71 . 109.9 no
H72 . C7 . H71 . 109.4 no
C3 . C8 . C7 . 111.0(3) yes
C3 . C8 . H82 . 109.5 no
C7 . C8 . H82 . 108.9 no
C3 . C8 . H81 . 108.7 no
C7 . C8 . H81 . 109.0 no
H82 . C8 . H81 . 109.7 no
P2 . C9 . C10 . 118.5(2) yes
P2 . C9 . C14 . 112.5(2) yes
C10 . C9 . C14 . 110.0(3) yes
P2 . C9 . H91 . 103.9 no
C10 . C9 . H91 . 105.5 no
C14 . C9 . H91 . 105.2 no
C9 . C10 . C11 . 109.8(3) yes
C9 . C10 . H101 . 110.1 no
C11 . C10 . H101 . 109.1 no
C9 . C10 . H102 . 109.8 no
C11 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.0 no
C10 . C11 . C12 . 111.9(3) yes
C10 . C11 . H112 . 109.5 no
C12 . C11 . H112 . 109.4 no
C10 . C11 . H111 . 108.3 no
C12 . C11 . H111 . 108.8 no
H112 . C11 . H111 . 109.0 no
C11 . C12 . C13 . 111.6(3) yes
C11 . C12 . H122 . 108.9 no
C13 . C12 . H122 . 109.8 no
C11 . C12 . H121 . 108.1 no
C13 . C12 . H121 . 109.2 no
H122 . C12 . H121 . 109.2 no
C12 . C13 . C14 . 110.8(3) yes
C12 . C13 . H132 . 108.3 no
C14 . C13 . H132 . 108.4 no
C12 . C13 . H131 . 110.4 no
C14 . C13 . H131 . 109.7 no
H132 . C13 . H131 . 109.3 no
C9 . C14 . C13 . 110.6(3) yes
C9 . C14 . H141 . 109.3 no
C13 . C14 . H141 . 109.0 no
C9 . C14 . H142 . 109.2 no
C13 . C14 . H142 . 108.9 no
H141 . C14 . H142 . 109.8 no
P2 . C15 . C16 . 112.9(2) yes
P2 . C15 . C20 . 119.6(3) yes
C16 . C15 . C20 . 109.3(3) yes
P2 . C15 . H151 . 103.8 no
C16 . C15 . H151 . 104.9 no
C20 . C15 . H151 . 104.7 no
C15 . C16 . C17 . 110.5(3) yes
C15 . C16 . H162 . 109.0 no
C17 . C16 . H162 . 107.8 no
C15 . C16 . H161 . 110.4 no
C17 . C16 . H161 . 110.1 no
H162 . C16 . H161 . 108.9 no
C16 . C17 . C18 . 111.1(4) yes
C16 . C17 . H172 . 109.3 no
C18 . C17 . H172 . 110.1 no
C16 . C17 . H171 . 109.0 no
C18 . C17 . H171 . 108.7 no
H172 . C17 . H171 . 108.5 no
C17 . C18 . C19 . 111.4(4) yes
C17 . C18 . H182 . 109.3 no
C19 . C18 . H182 . 109.2 no
C17 . C18 . H181 . 109.4 no
C19 . C18 . H181 . 108.6 no
H182 . C18 . H181 . 109.0 no
C18 . C19 . C20 . 111.3(3) yes
C18 . C19 . H192 . 109.7 no
C20 . C19 . H192 . 109.8 no
C18 . C19 . H191 . 108.2 no
C20 . C19 . H191 . 108.5 no
H192 . C19 . H191 . 109.3 no
C19 . C20 . C15 . 110.6(3) yes
C19 . C20 . H201 . 109.6 no
C15 . C20 . H201 . 110.2 no
C19 . C20 . H202 . 108.8 no
C15 . C20 . H202 . 108.8 no
H201 . C20 . H202 . 108.8 no
Ni1 . C21 . C22 . 70.0(2) yes
Ni1 . C21 . H211 . 144.4 no
C22 . C21 . H211 . 145.5 no
C21 . C22 . Ni1 . 69.1(2) yes
C21 . C22 . H221 . 146.0 no
Ni1 . C22 . H221 . 144.9 no
Ni1 . C23 . C24 . 69.7(2) yes
Ni1 . C23 . H231 . 144.4 no
C24 . C23 . H231 . 146.0 no
C23 . C24 . Ni1 . 69.4(2) yes
C23 . C24 . H241 . 146.4 no
Ni1 . C24 . H241 . 144.2 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1890834'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universit? de Lyon
France
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.745(8)
_cell_length_b                   11.1357(11)
_cell_length_c                   11.7289(11)
_cell_angle_alpha                64.563(9)
_cell_angle_beta                 81.647(7)
_cell_angle_gamma                80.817(7)
_cell_volume                     1130.5(9)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C18 H39 Ni1 O1 P1 Si2 
# Dc =      1.23 Fooo =    452.00 Mu =     10.37 M =    417.36
# Found Formula = C18 H41 Ni1 O1 P1 Si2 
# Dc =      1.23 FOOO =    456.00 Mu =     10.38 M =    419.38

_chemical_formula_sum            'C18 H41 Ni1 O1 P1 Si2'
_chemical_formula_moiety         'C18 H41 Ni1 O1 P1 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         419.38


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    8798
_cell_measurement_theta_min      2.9600
_cell_measurement_theta_max      29.0020

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.101
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_max          0.392

_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    1.038

# Sheldrick geometric approximatio 0.88 0.90 
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            29745
_reflns_number_total             5695
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5695 
# Theoretical number of reflections is about 12466 


_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         29.283
_diffrn_measured_fraction_theta_max 0.921

_diffrn_reflns_theta_full        26.151
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -13
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      0.01

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.00
_refine_diff_density_max         0.89


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5685
_oxford_refine_ls_R_factor_ref   0.0631
_refine_ls_wR_factor_ref         0.0752
_refine_ls_goodness_of_fit_ref   0.9966
_refine_ls_shift/su_max          0.0006315
_refine_ls_shift/su_mean         0.0000372


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5685
_refine_ls_R_factor_all          0.0631
_refine_ls_wR_factor_all         0.0752

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4505
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.0605


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.173E+04 0.171E+04 958. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.69978(4) 0.54637(4) 0.31137(4) 0.0167 1.0000 Uani . . . . . .
P2 P 0.82021(8) 0.72306(7) 0.21557(7) 0.0163 1.0000 Uani . . . . . .
C3 C 1.0117(3) 0.6754(3) 0.2335(3) 0.0217 1.0000 Uani . . . . . .
C4 C 1.0682(3) 0.5535(3) 0.2056(3) 0.0298 1.0000 Uani . . . . . .
H42 H 1.1477 0.5065 0.2522 0.0453 1.0000 Uiso R . . . . .
H43 H 0.9992 0.4921 0.2296 0.0445 1.0000 Uiso R . . . . .
H41 H 1.0963 0.5794 0.1183 0.0450 1.0000 Uiso R . . . . .
C5 C 1.1086(3) 0.7855(3) 0.1648(3) 0.0328 1.0000 Uani . . . . . .
H51 H 1.2017 0.7495 0.1883 0.0485 1.0000 Uiso R . . . . .
H52 H 1.0799 0.8604 0.1873 0.0485 1.0000 Uiso R . . . . .
H53 H 1.1092 0.8172 0.0737 0.0486 1.0000 Uiso R . . . . .
H31 H 1.0186 0.6468 0.3234 0.0259 1.0000 Uiso R . . . . .
C6 C 0.7684(3) 0.8487(3) 0.2892(3) 0.0200 1.0000 Uani . . . . . .
C7 C 0.7972(4) 0.9930(3) 0.2022(3) 0.0319 1.0000 Uani . . . . . .
H72 H 0.7419 1.0265 0.1306 0.0482 1.0000 Uiso R . . . . .
H73 H 0.7699 1.0496 0.2472 0.0479 1.0000 Uiso R . . . . .
H71 H 0.8939 0.9983 0.1735 0.0477 1.0000 Uiso R . . . . .
C8 C 0.8467(3) 0.8056(3) 0.4082(3) 0.0276 1.0000 Uani . . . . . .
H81 H 0.8316 0.7132 0.4677 0.0406 1.0000 Uiso R . . . . .
H83 H 0.8125 0.8639 0.4499 0.0409 1.0000 Uiso R . . . . .
H82 H 0.9455 0.8101 0.3856 0.0407 1.0000 Uiso R . . . . .
C9 C 0.6123(3) 0.8453(3) 0.3316(3) 0.0328 1.0000 Uani . . . . . .
H92 H 0.5923 0.7565 0.3922 0.0485 1.0000 Uiso R . . . . .
H91 H 0.5817 0.9053 0.3722 0.0485 1.0000 Uiso R . . . . .
H93 H 0.5564 0.8699 0.2609 0.0487 1.0000 Uiso R . . . . .
C10 C 0.8158(3) 0.8299(3) 0.0411(3) 0.0234 1.0000 Uani . . . . . .
C11 C 0.6723(3) 0.9016(3) -0.0016(3) 0.0298 1.0000 Uani . . . . . .
H112 H 0.6848 0.9723 -0.0846 0.0450 1.0000 Uiso R . . . . .
H113 H 0.6247 0.9404 0.0536 0.0445 1.0000 Uiso R . . . . .
H111 H 0.6155 0.8424 -0.0068 0.0446 1.0000 Uiso R . . . . .
C12 C 0.8749(4) 0.7499(4) -0.0365(3) 0.0338 1.0000 Uani . . . . . .
H121 H 0.8575 0.8046 -0.1248 0.0504 1.0000 Uiso R . . . . .
H122 H 0.9744 0.7253 -0.0305 0.0509 1.0000 Uiso R . . . . .
H123 H 0.8289 0.6694 -0.0066 0.0507 1.0000 Uiso R . . . . .
H101 H 0.8763 0.8977 0.0230 0.0274 1.0000 Uiso R . . . . .
C13 C 0.7177(3) 0.3772(3) 0.4720(3) 0.0188 1.0000 Uani . . . . . .
C14 C 0.8148(3) 0.4627(3) 0.4610(3) 0.0218 1.0000 Uani . . . . . .
H141 H 0.9132 0.4393 0.4425 0.0260 1.0000 Uiso R . . . . .
H142 H 0.8026 0.5098 0.5153 0.0264 1.0000 Uiso R . . . . .
Si15 Si 0.75969(9) 0.22171(8) 0.44688(8) 0.0185 1.0000 Uani . . . . . .
O16 O 0.6372(2) 0.2119(2) 0.36887(19) 0.0210 1.0000 Uani . . . . . .
Si17 Si 0.55800(9) 0.33529(8) 0.25199(8) 0.0191 1.0000 Uani . . . . . .
C18 C 0.5259(3) 0.4866(3) 0.2840(3) 0.0218 1.0000 Uani . . . . . .
C19 C 0.5499(3) 0.6145(3) 0.1909(3) 0.0249 1.0000 Uani . . . . . .
H192 H 0.4898 0.6941 0.1933 0.0310 1.0000 Uiso R . . . . .
H191 H 0.5808 0.6271 0.1045 0.0305 1.0000 Uiso R . . . . .
H181 H 0.4529 0.4817 0.3525 0.0263 1.0000 Uiso R . . . . .
C20 C 0.3922(3) 0.2764(3) 0.2447(3) 0.0299 1.0000 Uani . . . . . .
H201 H 0.3413 0.3443 0.1768 0.0454 1.0000 Uiso R . . . . .
H202 H 0.3343 0.2574 0.3226 0.0456 1.0000 Uiso R . . . . .
H203 H 0.4112 0.1966 0.2301 0.0452 1.0000 Uiso R . . . . .
C21 C 0.6687(3) 0.3699(3) 0.0996(3) 0.0291 1.0000 Uani . . . . . .
H213 H 0.6176 0.4316 0.0288 0.0443 1.0000 Uiso R . . . . .
H212 H 0.7525 0.4055 0.0984 0.0443 1.0000 Uiso R . . . . .
H211 H 0.6956 0.2881 0.0878 0.0439 1.0000 Uiso R . . . . .
C22 C 0.9303(3) 0.2155(3) 0.3536(3) 0.0262 1.0000 Uani . . . . . .
H221 H 0.9527 0.1286 0.3530 0.0395 1.0000 Uiso R . . . . .
H222 H 1.0038 0.2307 0.3890 0.0390 1.0000 Uiso R . . . . .
H223 H 0.9276 0.2795 0.2683 0.0386 1.0000 Uiso R . . . . .
C23 C 0.7607(3) 0.0723(3) 0.6020(3) 0.0254 1.0000 Uani . . . . . .
H233 H 0.7651 -0.0079 0.5909 0.0387 1.0000 Uiso R . . . . .
H232 H 0.8376 0.0671 0.6459 0.0381 1.0000 Uiso R . . . . .
H231 H 0.6772 0.0793 0.6543 0.0384 1.0000 Uiso R . . . . .
H131 H 0.6343 0.3764 0.5306 0.0227 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       27(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          8.07(18)
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 . P2 . 2.2284(10) yes
Ni1 . C13 . 2.018(3) yes
Ni1 . C14 . 2.010(3) yes
Ni1 . C18 . 2.030(3) yes
Ni1 . C19 . 2.008(3) yes
P2 . C3 . 1.874(3) yes
P2 . C6 . 1.908(3) yes
P2 . C10 . 1.877(3) yes
C3 . C4 . 1.530(4) yes
C3 . C5 . 1.531(4) yes
C3 . H31 . 0.971 no
C4 . H42 . 0.960 no
C4 . H43 . 0.962 no
C4 . H41 . 0.947 no
C5 . H51 . 0.960 no
C5 . H52 . 0.968 no
C5 . H53 . 0.970 no
C6 . C7 . 1.535(4) yes
C6 . C8 . 1.541(4) yes
C6 . C9 . 1.532(4) yes
C7 . H72 . 0.966 no
C7 . H73 . 0.969 no
C7 . H71 . 0.955 no
C8 . H81 . 0.984 no
C8 . H83 . 0.964 no
C8 . H82 . 0.965 no
C9 . H92 . 0.969 no
C9 . H91 . 0.965 no
C9 . H93 . 0.974 no
C10 . C11 . 1.532(4) yes
C10 . C12 . 1.528(4) yes
C10 . H101 . 0.965 no
C11 . H112 . 0.959 no
C11 . H113 . 0.953 no
C11 . H111 . 0.952 no
C12 . H121 . 0.974 no
C12 . H122 . 0.969 no
C12 . H123 . 0.969 no
C13 . C14 . 1.402(4) yes
C13 . Si15 . 1.852(3) yes
C13 . H131 . 0.983 no
C14 . H141 . 0.971 no
C14 . H142 . 0.969 no
Si15 . O16 . 1.649(2) yes
Si15 . C22 . 1.862(3) yes
Si15 . C23 . 1.865(3) yes
O16 . Si17 . 1.647(2) yes
Si17 . C18 . 1.849(3) yes
Si17 . C20 . 1.864(3) yes
Si17 . C21 . 1.867(3) yes
C18 . C19 . 1.404(4) yes
C18 . H181 . 0.981 no
C19 . H192 . 0.990 no
C19 . H191 . 0.970 no
C20 . H201 . 0.964 no
C20 . H202 . 0.959 no
C20 . H203 . 0.960 no
C21 . H213 . 0.965 no
C21 . H212 . 0.958 no
C21 . H211 . 0.969 no
C22 . H221 . 0.960 no
C22 . H222 . 0.949 no
C22 . H223 . 0.948 no
C23 . H233 . 0.950 no
C23 . H232 . 0.950 no
C23 . H231 . 0.959 no
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
P2 . Ni1 . C13 . 133.98(9) yes
P2 . Ni1 . C14 . 93.36(9) yes
C13 . Ni1 . C14 . 40.75(11) yes
P2 . Ni1 . C18 . 137.27(9) yes
C13 . Ni1 . C18 . 88.71(12) yes
C14 . Ni1 . C18 . 129.03(13) yes
P2 . Ni1 . C19 . 96.57(10) yes
C13 . Ni1 . C19 . 129.30(12) yes
C14 . Ni1 . C19 . 167.35(13) yes
C18 . Ni1 . C19 . 40.71(12) yes
Ni1 . P2 . C3 . 111.96(11) yes
Ni1 . P2 . C6 . 111.77(10) yes
C3 . P2 . C6 . 104.49(14) yes
Ni1 . P2 . C10 . 120.98(10) yes
C3 . P2 . C10 . 102.59(14) yes
C6 . P2 . C10 . 103.40(13) yes
P2 . C3 . C4 . 112.7(2) yes
P2 . C3 . C5 . 117.7(2) yes
C4 . C3 . C5 . 109.7(3) yes
P2 . C3 . H31 . 103.8 no
C4 . C3 . H31 . 105.9 no
C5 . C3 . H31 . 106.0 no
C3 . C4 . H42 . 110.2 no
C3 . C4 . H43 . 111.5 no
H42 . C4 . H43 . 107.9 no
C3 . C4 . H41 . 111.1 no
H42 . C4 . H41 . 108.0 no
H43 . C4 . H41 . 108.1 no
C3 . C5 . H51 . 108.9 no
C3 . C5 . H52 . 111.2 no
H51 . C5 . H52 . 108.9 no
C3 . C5 . H53 . 110.5 no
H51 . C5 . H53 . 108.4 no
H52 . C5 . H53 . 108.8 no
P2 . C6 . C7 . 115.3(2) yes
P2 . C6 . C8 . 110.1(2) yes
C7 . C6 . C8 . 107.0(3) yes
P2 . C6 . C9 . 107.2(2) yes
C7 . C6 . C9 . 109.4(3) yes
C8 . C6 . C9 . 107.6(3) yes
C6 . C7 . H72 . 109.2 no
C6 . C7 . H73 . 110.0 no
H72 . C7 . H73 . 107.8 no
C6 . C7 . H71 . 111.4 no
H72 . C7 . H71 . 110.1 no
H73 . C7 . H71 . 108.3 no
C6 . C8 . H81 . 110.4 no
C6 . C8 . H83 . 109.6 no
H81 . C8 . H83 . 108.7 no
C6 . C8 . H82 . 110.6 no
H81 . C8 . H82 . 108.6 no
H83 . C8 . H82 . 108.9 no
C6 . C9 . H92 . 111.1 no
C6 . C9 . H91 . 110.3 no
H92 . C9 . H91 . 107.5 no
C6 . C9 . H93 . 112.0 no
H92 . C9 . H93 . 106.8 no
H91 . C9 . H93 . 109.0 no
P2 . C10 . C11 . 115.2(2) yes
P2 . C10 . C12 . 111.4(2) yes
C11 . C10 . C12 . 109.1(3) yes
P2 . C10 . H101 . 105.0 no
C11 . C10 . H101 . 107.4 no
C12 . C10 . H101 . 108.3 no
C10 . C11 . H112 . 108.7 no
C10 . C11 . H113 . 111.9 no
H112 . C11 . H113 . 107.9 no
C10 . C11 . H111 . 111.2 no
H112 . C11 . H111 . 107.6 no
H113 . C11 . H111 . 109.3 no
C10 . C12 . H121 . 108.6 no
C10 . C12 . H122 . 111.2 no
H121 . C12 . H122 . 109.1 no
C10 . C12 . H123 . 110.1 no
H121 . C12 . H123 . 108.7 no
H122 . C12 . H123 . 109.1 no
Ni1 . C13 . C14 . 69.31(16) yes
Ni1 . C13 . Si15 . 114.46(14) yes
C14 . C13 . Si15 . 125.2(2) yes
Ni1 . C13 . H131 . 109.0 no
C14 . C13 . H131 . 115.8 no
Si15 . C13 . H131 . 113.6 no
C13 . C14 . Ni1 . 69.94(16) yes
C13 . C14 . H141 . 119.5 no
Ni1 . C14 . H141 . 115.8 no
C13 . C14 . H142 . 120.4 no
Ni1 . C14 . H142 . 115.0 no
H141 . C14 . H142 . 110.6 no
C13 . Si15 . O16 . 108.82(12) yes
C13 . Si15 . C22 . 112.98(14) yes
O16 . Si15 . C22 . 107.91(14) yes
C13 . Si15 . C23 . 110.37(13) yes
O16 . Si15 . C23 . 107.51(13) yes
C22 . Si15 . C23 . 109.09(15) yes
Si15 . O16 . Si17 . 127.17(13) yes
O16 . Si17 . C18 . 109.49(12) yes
O16 . Si17 . C20 . 106.19(14) yes
C18 . Si17 . C20 . 111.89(14) yes
O16 . Si17 . C21 . 109.75(13) yes
C18 . Si17 . C21 . 109.96(15) yes
C20 . Si17 . C21 . 109.48(16) yes
Si17 . C18 . Ni1 . 114.41(15) yes
Si17 . C18 . C19 . 122.9(2) yes
Ni1 . C18 . C19 . 68.80(16) yes
Si17 . C18 . H181 . 114.1 no
Ni1 . C18 . H181 . 110.2 no
C19 . C18 . H181 . 117.2 no
C18 . C19 . Ni1 . 70.49(17) yes
C18 . C19 . H192 . 119.7 no
Ni1 . C19 . H192 . 113.6 no
C18 . C19 . H191 . 120.1 no
Ni1 . C19 . H191 . 115.6 no
H192 . C19 . H191 . 111.3 no
Si17 . C20 . H201 . 110.2 no
Si17 . C20 . H202 . 110.7 no
H201 . C20 . H202 . 108.2 no
Si17 . C20 . H203 . 110.5 no
H201 . C20 . H203 . 108.6 no
H202 . C20 . H203 . 108.6 no
Si17 . C21 . H213 . 110.6 no
Si17 . C21 . H212 . 111.5 no
H213 . C21 . H212 . 109.4 no
Si17 . C21 . H211 . 110.2 no
H213 . C21 . H211 . 107.2 no
H212 . C21 . H211 . 107.7 no
Si15 . C22 . H221 . 109.5 no
Si15 . C22 . H222 . 111.8 no
H221 . C22 . H222 . 107.6 no
Si15 . C22 . H223 . 111.6 no
H221 . C22 . H223 . 107.7 no
H222 . C22 . H223 . 108.4 no
Si15 . C23 . H233 . 111.3 no
Si15 . C23 . H232 . 110.7 no
H233 . C23 . H232 . 109.1 no
Si15 . C23 . H231 . 109.7 no
H233 . C23 . H231 . 108.4 no
H232 . C23 . H231 . 107.4 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
