# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and
# The Centre National de la Recherche Scientifique, 2006
data_global
_journal_name_full 'New J.Chem.(Nouv.J.Chim.)'
_journal_coden_Cambridge 0440
#==============================================================================
# 0. AUDIT DETAILS
_audit_creation_date 'May 13 13:53:31 2004'
_audit_creation_method 'PLATON
option'
_audit_update_record
;
?
;
loop_
_publ_author_name
_publ_author_address
'Wolfgang Scherer'
;
Institut fuer Physik
Universitaet Augsburg
Universitaetsstrasse 1
D-86159 Augsburg, Germany
;
'Georg Eickerling'
;
Institut fuer Physik
Universitaet Augsburg
Universitaetsstrasse 1
D-86159 Augsburg, Germany
;
'Dmitry Shorokhov'
;
Institut fuer Physik
Universitaet Augsburg
Universitaetsstrasse 1
D-86159 Augsburg, Germany
;
'Emanuel Gullo'
;
Department of Chemistry
University of Bath
Claverton Down
Bath BA2 7AY, U.K.
;
'G. Sean McGrady'
;
Department of Chemistry
University of New Brunswick
Fredericton, N.B. E3B 6E2, Canada
;
;
P.Sirsch
;
;
Department of Chemistry
University of New Brunswick
Fredericton, N.B. E3B 6E2, Canada
;
_publ_contact_author_name 'Sean McGrady'
_publ_contact_author_address
;
Department of Chemistry
University of New Brunswick
Fredericton, N.B.
E3B 6E2
CANADA
;
_publ_contact_author_email SMCGRADY@UNB.CA
_publ_section_title
;
Valence Shell Charge Concentrations and the
Dewar-Chatt-Duncanson Bonding Model
;
# Insert blank lines between references
_publ_section_references
;
Blessing, R.H. (1995), Acta Cryst. A51, 33-37.
COLLECT. Data Collection Software. Nonius BV, 1998.
Koritsanszky, T., Howard, S.T., Richter, T., Mallinson, P.R., Su, Z.,
and Hansen, N.K. (1995). XD - a computer program package for multipole
refinement and analysis of charge densities from diffraction data.
Otwinowski, Z., Minor, W., Processing of X-ray Diffraction Data Collected
in Oscillation Mode, Methods in Enzymology, Volume 276: Macromolecular
Crystallography, part A, p. 307-326, 1997, Carter, C.W., Jr.,
Sweet, R.M., Eds., Academic Press.
Sheldrick, G.M. SHELXL97. Program for crystal structure
refinement. University of Gottingen, Germany, 1997.
Spek, A.L. (1990). Acta Cryst. A46, C-34.
Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
#===============================================================================
data_shelx
_database_code_depnum_ccdc_archive 'CCDC 276956'
#===============================================================================
#===============================================================================
# 5. CHEMICAL DATA
#===============================================================================
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C20 H44 Ni P2'
_chemical_formula_structural ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_sum 'C20 H44 Ni P2'
_chemical_formula_weight 405.18
_chemical_compound_source 'see text'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124
;
For all non-hydrogen atoms both the core and the valence scattering function
were calculated from Hartree-Fock atomic wavefunctions. The deformation density
was described by a multipole model in terms of spherical harmonics multiplied
by Slater-type radial functions with energy-optimised exponents.
Z. Su, P. Coppens Acta Cryst., 1998, A54, 646
;
P P 0.1023 0.0942
;
For all non-hydrogen atoms both the core and the valence scattering function
were calculated from Hartree-Fock atomic wavefunctions. The deformation density
was described by a multipole model in terms of spherical harmonics multiplied
by Slater-type radial functions with energy-optimised exponents.
Z. Su, P. Coppens Acta Cryst., 1998, A54, 646
The n(l) parameters of the radial functions for P were taken as 4,6,6,7,7 for
l=0,1,2,3,4 respectively as proposed by G.R. Moss, M. Souhassou,
R.H. Blessing, E. Espinosa, C. Lecomte Acta. Cryst., 1995, B51, 650.
;
H H 0.0000 0.0000 'Stewart et al., J. Chem. Phys. 1965, 42, 3175'
C C 0.0033 0.0016
;
For all non-hydrogen atoms both the core and the valence scattering function
were calculated from Hartree-Fock atomic wavefunctions. The deformation density
was described by a multipole model in terms of spherical harmonics multiplied
by Slater-type radial functions with energy-optimised exponents.
Z. Su, P. Coppens Acta Cryst., 1998, A54, 646
;
#===============================================================================
# 6. CRYSTAL DATA
#===============================================================================
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a 8.1610(1)
_cell_length_b 19.7390(1)
_cell_length_c 14.5160(1)
_cell_angle_alpha 90
_cell_angle_beta 104.8640(4)
_cell_angle_gamma 90
_cell_volume 2260.13(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 110
_cell_measurement_reflns_used 65900
_cell_measurement_theta_min -40.3
_cell_measurement_theta_max 40.3
_exptl_crystal_description fragment
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.56
_exptl_crystal_size_min 0.46
_exptl_crystal_density_diffrn 1.191
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 888
_exptl_absorpt_coefficient_mu 0.999
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'SORTAV (R.H.Blessing 1995)'
_exptl_absorpt_correction_T_min 0.605
_exptl_absorpt_correction_T_max 0.654
_publ_section_exptl_prep
;
the crystal was fixed in a capillary with perfluorinated ether and
transfered to the diffractometer
;
_publ_section_exptl_refinement
;
Straight forward after integration with the program NPROCESS;
source: 'Denzo-SMN (Nonius)'
All hydrogen atoms could be located in the difference
Fourier maps and refined freely.
;
#===============================================================================
# 7. EXPERIMENTAL DATA
#===============================================================================
_diffrn_ambient_temperature 110
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoKa
_diffrn_radiation_source 'NONIUS FR 591 rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Kappa CCD (Nonius)'
_diffrn_measurement_method ' phi- and omega-rotation '
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 18 # 9 for binned mode
_diffrn_standards_number none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time none
_diffrn_standards_decay_% 0
# number of measured reflections (redundant set)
_diffrn_reflns_number 262409
_diffrn_reflns_av_R_equivalents 0.0365
_diffrn_reflns_av_sigmaI/netI 0.0605
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -47
_diffrn_reflns_limit_k_max 41
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_theta_min 2.06
_diffrn_reflns_theta_max 57.90
_diffrn_reflns_theta_full 57.90
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_reflns_number_total 31967
_reflns_number_gt 25501
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'Kappa CCD (Nonius, 2000)'
_computing_cell_refinement 'Denzo and HKL (Nonius, 2001)'
_computing_data_reduction 'Denzo and HKL (Nonius,2001)'
_computing_structure_solution 'SIR-92 (Giacovazzo, 1994)'
_computing_structure_refinement 'XD (Koritsanszky et al, 1995)'
_computing_molecular_graphics 'PLATON (Spek, 2000)'
_computing_publication_material 'PLATON (Spek, 2000)'
#===============================================================================
# 8. REFINEMENT DATA
#===============================================================================
_refine_special_details
;
For details of the XD multipole refinement
see the Supporting Information
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details w=1/[\s^2^(Fo)]
_refine_ls_hydrogen_treatment noref
_refine_ls_d_res_high 0.5
_refine_ls_number_reflns 15032
_refine_ls_number_parameters 317
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0174
_refine_ls_R_factor_gt 0.0692
_refine_ls_wR_factor_ref 0.0205
_refine_ls_goodness_of_fit_ref 0.739
_refine_ls_restrained_S_all 0.739
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.103
_refine_diff_density_min -0.315
_refine_diff_density_rms 0.084
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#===============================================================================
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
NI 0.392324(6) 0.131743(3) 0.759493(5) 1.0000 0.011
P(1) 0.37941(1) 0.16173(0) 0.61430(1) 1.0000 0.011
P(2) 0.53331(1) 0.04005(0) 0.74997(1) 1.0000 0.011
C(1) 0.27511(6) 0.19687(2) 0.82341(3) 1.0000 0.020
C(2) 0.34656(6) 0.14302(2) 0.88553(3) 1.0000 0.020
C(3) 0.51838(5) 0.10106(2) 0.57076(3) 1.0000 0.015
C(4) 0.53334(5) 0.03199(2) 0.62186(3) 1.0000 0.015
C(5) 0.47618(5) 0.24632(2) 0.59655(3) 1.0000 0.017
C(6) 0.52565(6) 0.25627(2) 0.50219(4) 1.0000 0.026
C(7) 0.35526(6) 0.30309(2) 0.60922(3) 1.0000 0.025
C(8) 0.63868(6) 0.25254(2) 0.67806(4) 1.0000 0.024
C(9) 0.16589(5) 0.15380(2) 0.52437(3) 1.0000 0.017
C(10) 0.12002(6) 0.07817(3) 0.51866(4) 1.0000 0.026
C(11) 0.15823(6) 0.17869(3) 0.42346(3) 1.0000 0.026
C(12) 0.02973(5) 0.19024(3) 0.56211(3) 1.0000 0.025
C(13) 0.76624(5) 0.03822(2) 0.81603(3) 1.0000 0.016
C(14) 0.85755(5) 0.08922(3) 0.76679(4) 1.0000 0.026
C(15) 0.78497(6) 0.06356(3) 0.91824(3) 1.0000 0.026
C(16) 0.85612(5) -0.03018(2) 0.81930(3) 1.0000 0.023
C(17) 0.43283(5) -0.04273(2) 0.77292(3) 1.0000 0.015
C(18) 0.24153(5) -0.03445(2) 0.72969(3) 1.0000 0.021
C(19) 0.48852(6) -0.10662(2) 0.72863(3) 1.0000 0.023
C(20) 0.46092(6) -0.05217(2) 0.88067(3) 1.0000 0.023
H(3A) 0.47269 0.09375 0.49345 1.0000 0.017
H(3B) 0.64346 0.12546 0.58524 1.0000 0.017
H(4A) 0.64400 0.00273 0.61453 1.0000 0.016
H(4B) 0.42179 0.00097 0.58907 1.0000 0.016
H(6A) 0.41580 0.25990 0.43979 1.0000 0.036
H(6B) 0.60653 0.21531 0.48720 1.0000 0.036
H(6C) 0.60038 0.30293 0.50649 1.0000 0.036
H(7A) 0.42179 0.35164 0.61097 1.0000 0.035
H(7B) 0.31258 0.29594 0.67446 1.0000 0.035
H(7C) 0.24331 0.30665 0.54821 1.0000 0.035
H(8A) 0.68465 0.30491 0.68016 1.0000 0.036
H(8B) 0.73829 0.21778 0.66866 1.0000 0.036
H(8C) 0.61443 0.24032 0.74738 1.0000 0.036
H(10A) -0.01052 0.07259 0.47486 1.0000 0.040
H(10B) 0.13014 0.05729 0.59022 1.0000 0.040
H(10C) 0.20644 0.04916 0.48661 1.0000 0.040
H(11A) 0.26393 0.15735 0.39872 1.0000 0.039
H(11B) 0.16529 0.23440 0.42215 1.0000 0.039
H(11C) 0.03740 0.16179 0.37656 1.0000 0.039
H(12A) 0.05108 0.24526 0.57021 1.0000 0.036
H(12B) 0.03416 0.17009 0.63338 1.0000 0.036
H(12C) -0.09545 0.18153 0.51319 1.0000 0.036
H(14A) 0.98951 0.09334 0.80889 1.0000 0.038
H(14B) 0.79746 0.13956 0.76056 1.0000 0.038
H(14C) 0.85691 0.07184 0.69468 1.0000 0.038
H(15A) 0.72721 0.02968 0.96109 1.0000 0.039
H(15B) 0.72847 0.11434 0.91548 1.0000 0.039
H(15C) 0.92090 0.06853 0.95321 1.0000 0.039
H(16A) 0.99071 -0.02103 0.85363 1.0000 0.034
H(16B) 0.84385 -0.05087 0.74736 1.0000 0.034
H(16C) 0.80638 -0.06831 0.86010 1.0000 0.034
H(18A) 0.21309 -0.03280 0.65155 1.0000 0.030
H(18B) 0.19613 0.01290 0.75460 1.0000 0.030
H(18C) 0.17416 -0.07785 0.74989 1.0000 0.030
H(19A) 0.41509 -0.14948 0.74484 1.0000 0.033
H(19B) 0.62522 -0.11747 0.75142 1.0000 0.033
H(19C) 0.46345 -0.10187 0.65068 1.0000 0.033
H(20A) 0.42505 -0.00678 0.91483 1.0000 0.034
H(20B) 0.59245 -0.06461 0.91858 1.0000 0.034
H(20C) 0.37817 -0.09353 0.89205 1.0000 0.034
H(1a) 0.33336 0.24711 0.83254 1.0000 0.023
H(1b) 0.13815 0.19911 0.79335 1.0000 0.023
H(2a) 0.26557 0.10282 0.90094 1.0000 0.023
H(2b) 0.45992 0.15313 0.94271 1.0000 0.023
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NI 0.01092(2) 0.01070(2) 0.00971(2) 0.00003(2) 0.00345(2) -0.00134(2)
P(1) 0.01297(3) 0.00971(3) 0.01072(3) 0.00062(2) 0.00380(2) 0.00031(2)
P(2) 0.01099(3) 0.01047(3) 0.01006(3) 0.00043(2) 0.00304(2) 0.00003(2)
C(1) 0.0209(2) 0.0186(2) 0.0194(1) 0.0032(1) 0.0082(1) -0.0039(1)
C(2) 0.0219(2) 0.0253(2) 0.0129(1) 0.0024(1) 0.0068(1) -0.0012(1)
C(3) 0.0195(1) 0.0128(1) 0.0126(1) 0.0024(1) 0.0076(1) 0.0006(1)
C(4) 0.0193(1) 0.0116(1) 0.0122(1) 0.0022(1) 0.0063(1) -0.0007(1)
C(5) 0.0195(1) 0.0113(1) 0.0204(1) -0.0003(1) 0.0079(1) 0.0018(1)
C(6) 0.0298(2) 0.0211(2) 0.0267(2) 0.0011(1) 0.0157(2) 0.0081(1)
C(7) 0.0298(2) 0.0117(1) 0.0320(2) 0.0036(1) 0.0135(2) 0.0017(1)
C(8) 0.0236(2) 0.0170(2) 0.0300(2) -0.0068(1) 0.0032(2) -0.0010(1)
C(9) 0.0166(1) 0.0175(1) 0.0154(1) 0.0009(1) 0.0002(1) 0.0023(1)
C(10) 0.0234(2) 0.0203(2) 0.0297(2) -0.0044(1) -0.0071(1) 0.0006(1)
C(11) 0.0284(2) 0.0319(2) 0.0150(1) 0.0046(2) 0.0002(1) 0.0052(1)
C(12) 0.0159(1) 0.0298(2) 0.0273(2) 0.0043(1) 0.0046(1) 0.0041(2)
C(13) 0.0118(1) 0.0173(1) 0.0175(1) 0.0005(1) 0.0019(1) 0.0015(1)
C(14) 0.0148(1) 0.0262(2) 0.0348(2) -0.0039(1) 0.0031(1) 0.0098(2)
C(15) 0.0198(2) 0.0355(2) 0.0195(2) -0.0005(2) -0.0024(1) -0.0070(2)
C(16) 0.0166(1) 0.0217(2) 0.0288(2) 0.0062(1) 0.0050(1) 0.0047(1)
C(17) 0.0156(1) 0.0128(1) 0.0141(1) -0.0012(1) 0.0039(1) 0.0015(1)
C(18) 0.0150(1) 0.0200(2) 0.0256(2) -0.0037(1) 0.0036(1) 0.0022(1)
C(19) 0.0280(2) 0.0122(1) 0.0265(2) 0.0005(1) 0.0088(1) -0.0004(1)
C(20) 0.0280(2) 0.0249(2) 0.0152(1) -0.0057(1) 0.0058(1) 0.0051(1)
#===============================================================================
# 10. MOLECULAR GEOMETRY
#===============================================================================
_geom_special_details
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All esds are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI P(1) 2.16550(11) 1_555 1_555 yes
NI P(2) 2.16811(11) 1_555 1_555 yes
NI C(1) 1.9708(4) 1_555 1_555 yes
NI C(2) 1.9715(4) 1_555 1_555 yes
P(1) C(3) 1.8676(4) 1_555 1_555 yes
P(2) C(4) 1.8664(4) 1_555 1_555 yes
C(1) C(2) 1.4190(7) 1_555 1_555 yes
C(1) H(1a) 1.0930 1_555 1_555 yes
C(1) H(1b) 1.0915 1_555 1_555 yes
C(2) H(2a) 1.0919 1_555 1_555 yes
C(2) H(2b) 1.0911 1_555 1_555 yes
C(3) H(3A) 1.0975 1_555 1_555 yes
C(3) H(3B) 1.0990 1_555 1_555 yes
C(4) H(4A) 1.1000 1_555 1_555 yes
C(4) H(4B) 1.0990 1_555 1_555 yes
C(5) C(6) 1.5367(6) 1_555 1_555 yes
C(5) C(7) 1.5350(6) 1_555 1_555 yes
C(5) C(8) 1.5391(6) 1_555 1_555 yes
C(6) H(6A) 1.1012 1_555 1_555 yes
C(6) H(6B) 1.1003 1_555 1_555 yes
C(6) H(6C) 1.0975 1_555 1_555 yes
C(7) H(7A) 1.0986 1_555 1_555 yes
C(7) H(7B) 1.0987 1_555 1_555 yes
C(7) H(7C) 1.0995 1_555 1_555 yes
C(8) H(8A) 1.0974 1_555 1_555 yes
C(8) H(8B) 1.0987 1_555 1_555 yes
C(8) H(8C) 1.1009 1_555 1_555 yes
C(9) C(10) 1.5362(6) 1_555 1_555 yes
C(9) C(11) 1.5311(6) 1_555 1_555 yes
C(9) C(12) 1.5377(6) 1_555 1_555 yes
C(10) H(10A) 1.0971 1_555 1_555 yes
C(10) H(10B) 1.1008 1_555 1_555 yes
C(10) H(10C) 1.1000 1_555 1_555 yes
C(11) H(11A) 1.0998 1_555 1_555 yes
C(11) H(11B) 1.1015 1_555 1_555 yes
C(11) H(11C) 1.0967 1_555 1_555 yes
C(12) H(12A) 1.1014 1_555 1_555 yes
C(12) H(12B) 1.1002 1_555 1_555 yes
C(12) H(12C) 1.0979 1_555 1_555 yes
C(13) C(14) 1.5339(6) 1_555 1_555 yes
C(13) C(15) 1.5359(6) 1_555 1_555 yes
C(13) C(16) 1.5313(6) 1_555 1_555 yes
C(14) H(14A) 1.0964 1_555 1_555 yes
C(14) H(14B) 1.1015 1_555 1_555 yes
C(14) H(14C) 1.1003 1_555 1_555 yes
C(15) H(15A) 1.0985 1_555 1_555 yes
C(15) H(15B) 1.0997 1_555 1_555 yes
C(15) H(15C) 1.0996 1_555 1_555 yes
C(16) H(16A) 1.0984 1_555 1_555 yes
C(16) H(16B) 1.1017 1_555 1_555 yes
C(16) H(16C) 1.0979 1_555 1_555 yes
C(17) C(18) 1.5347(6) 1_555 1_555 yes
C(17) C(19) 1.5363(6) 1_555 1_555 yes
C(17) C(20) 1.5328(5) 1_555 1_555 yes
C(18) H(18A) 1.0984 1_555 1_555 yes
C(18) H(18B) 1.1001 1_555 1_555 yes
C(18) H(18C) 1.0977 1_555 1_555 yes
C(19) H(19A) 1.0967 1_555 1_555 yes
C(19) H(19B) 1.1002 1_555 1_555 yes
C(19) H(19C) 1.1010 1_555 1_555 yes
C(20) H(20A) 1.0994 1_555 1_555 yes
C(20) H(20B) 1.1011 1_555 1_555 yes
C(20) H(20C) 1.0987 1_555 1_555 yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) NI P(2) 93.456(5) 1_555 1_555 1_555 yes
NI P(1) C(3) 105.781(12) 1_555 1_555 1_555 yes
NI P(2) C(4) 105.687(12) 1_555 1_555 1_555 yes
P(1) NI C(1) 111.81(1) 1_555 1_555 1_555 yes
P(1) NI C(2) 154.00(1) 1_555 1_555 1_555 yes
P(2) NI C(1) 154.72(1) 1_555 1_555 1_555 yes
P(2) NI C(2) 112.54(1) 1_555 1_555 1_555 yes
C(1) NI C(2) 42.19(2) 1_555 1_555 1_555 yes
C(2) C(1) H(1a) 120.50 1_555 1_555 1_555 yes
C(2) C(1) H(1b) 119.74 1_555 1_555 1_555 yes
H(1a) C(1) H(1b) 112.38 1_555 1_555 1_555 yes
C(1) C(2) H(2a) 120.19 1_555 1_555 1_555 yes
C(1) C(2) H(2b) 118.45 1_555 1_555 1_555 yes
H(2a) C(2) H(2b) 114.63 1_555 1_555 1_555 yes
P(1) C(3) H(3A) 110.73 1_555 1_555 1_555 yes
P(1) C(3) H(3B) 105.61 1_555 1_555 1_555 yes
H(3A) C(3) H(3B) 107.97 1_555 1_555 1_555 yes
P(2) C(4) H(4A) 110.55 1_555 1_555 1_555 yes
P(2) C(4) H(4B) 105.50 1_555 1_555 1_555 yes
H(4A) C(4) H(4B) 105.96 1_555 1_555 1_555 yes
C(6) C(5) C(7) 109.72(3) 1_555 1_555 1_555 yes
C(6) C(5) C(8) 107.67(4) 1_555 1_555 1_555 yes
C(7) C(5) C(8) 107.66(4) 1_555 1_555 1_555 yes
C(5) C(6) H(6A) 113.39 1_555 1_555 1_555 yes
C(5) C(6) H(6B) 112.98 1_555 1_555 1_555 yes
C(5) C(6) H(6C) 109.02 1_555 1_555 1_555 yes
H(6A) C(6) H(6B) 106.75 1_555 1_555 1_555 yes
H(6A) C(6) H(6C) 108.39 1_555 1_555 1_555 yes
H(6B) C(6) H(6C) 105.97 1_555 1_555 1_555 yes
C(5) C(7) H(7A) 108.08 1_555 1_555 1_555 yes
C(5) C(7) H(7B) 111.42 1_555 1_555 1_555 yes
C(5) C(7) H(7C) 112.15 1_555 1_555 1_555 yes
H(7A) C(7) H(7B) 110.87 1_555 1_555 1_555 yes
H(7A) C(7) H(7C) 105.45 1_555 1_555 1_555 yes
H(7B) C(7) H(7C) 108.71 1_555 1_555 1_555 yes
C(5) C(8) H(8A) 108.51 1_555 1_555 1_555 yes
C(5) C(8) H(8B) 111.95 1_555 1_555 1_555 yes
C(5) C(8) H(8C) 111.33 1_555 1_555 1_555 yes
H(8A) C(8) H(8B) 109.46 1_555 1_555 1_555 yes
H(8A) C(8) H(8C) 108.75 1_555 1_555 1_555 yes
H(8B) C(8) H(8C) 106.79 1_555 1_555 1_555 yes
C(10) C(9) C(11) 108.10(4) 1_555 1_555 1_555 yes
C(10) C(9) C(12) 106.59(4) 1_555 1_555 1_555 yes
C(11) C(9) C(12) 109.57(3) 1_555 1_555 1_555 yes
C(9) C(10) H(10A) 108.41 1_555 1_555 1_555 yes
C(9) C(10) H(10B) 110.77 1_555 1_555 1_555 yes
C(9) C(10) H(10C) 110.79 1_555 1_555 1_555 yes
H(10A) C(10) H(10B) 109.63 1_555 1_555 1_555 yes
H(10A) C(10) H(10C) 109.59 1_555 1_555 1_555 yes
H(10B) C(10) H(10C) 107.65 1_555 1_555 1_555 yes
C(9) C(11) H(11A) 110.28 1_555 1_555 1_555 yes
C(9) C(11) H(11B) 110.32 1_555 1_555 1_555 yes
C(9) C(11) H(11C) 107.81 1_555 1_555 1_555 yes
H(11A) C(11) H(11B) 109.14 1_555 1_555 1_555 yes
H(11A) C(11) H(11C) 109.66 1_555 1_555 1_555 yes
H(11B) C(11) H(11C) 109.62 1_555 1_555 1_555 yes
C(9) C(12) H(12A) 112.97 1_555 1_555 1_555 yes
C(9) C(12) H(12B) 108.27 1_555 1_555 1_555 yes
C(9) C(12) H(12C) 109.50 1_555 1_555 1_555 yes
H(12A) C(12) H(12B) 106.86 1_555 1_555 1_555 yes
H(12A) C(12) H(12C) 108.60 1_555 1_555 1_555 yes
H(12B) C(12) H(12C) 110.63 1_555 1_555 1_555 yes
C(14) C(13) C(15) 107.25(4) 1_555 1_555 1_555 yes
C(14) C(13) C(16) 107.88(3) 1_555 1_555 1_555 yes
C(15) C(13) C(16) 109.21(4) 1_555 1_555 1_555 yes
C(13) C(14) H(14A) 108.31 1_555 1_555 1_555 yes
C(13) C(14) H(14B) 111.78 1_555 1_555 1_555 yes
C(13) C(14) H(14C) 110.75 1_555 1_555 1_555 yes
H(14A) C(14) H(14B) 109.38 1_555 1_555 1_555 yes
H(14A) C(14) H(14C) 108.52 1_555 1_555 1_555 yes
H(14B) C(14) H(14C) 108.05 1_555 1_555 1_555 yes
C(13) C(15) H(15A) 113.45 1_555 1_555 1_555 yes
C(13) C(15) H(15B) 108.95 1_555 1_555 1_555 yes
C(13) C(15) H(15C) 108.28 1_555 1_555 1_555 yes
H(15A) C(15) H(15B) 109.80 1_555 1_555 1_555 yes
H(15A) C(15) H(15C) 108.76 1_555 1_555 1_555 yes
H(15B) C(15) H(15C) 107.42 1_555 1_555 1_555 yes
C(13) C(16) H(16A) 106.53 1_555 1_555 1_555 yes
C(13) C(16) H(16B) 111.78 1_555 1_555 1_555 yes
C(13) C(16) H(16C) 112.38 1_555 1_555 1_555 yes
H(16A) C(16) H(16B) 109.16 1_555 1_555 1_555 yes
H(16A) C(16) H(16C) 109.45 1_555 1_555 1_555 yes
H(16B) C(16) H(16C) 107.51 1_555 1_555 1_555 yes
C(18) C(17) C(19) 107.18(3) 1_555 1_555 1_555 yes
C(18) C(17) C(20) 107.48(3) 1_555 1_555 1_555 yes
C(19) C(17) C(20) 110.14(3) 1_555 1_555 1_555 yes
C(17) C(18) H(18A) 110.41 1_555 1_555 1_555 yes
C(17) C(18) H(18B) 110.43 1_555 1_555 1_555 yes
C(17) C(18) H(18C) 109.53 1_555 1_555 1_555 yes
H(18A) C(18) H(18B) 108.34 1_555 1_555 1_555 yes
H(18A) C(18) H(18C) 108.14 1_555 1_555 1_555 yes
H(18B) C(18) H(18C) 109.95 1_555 1_555 1_555 yes
C(17) C(19) H(19A) 107.87 1_555 1_555 1_555 yes
C(17) C(19) H(19B) 114.84 1_555 1_555 1_555 yes
C(17) C(19) H(19C) 111.30 1_555 1_555 1_555 yes
H(19A) C(19) H(19B) 110.67 1_555 1_555 1_555 yes
H(19A) C(19) H(19C) 108.57 1_555 1_555 1_555 yes
H(19B) C(19) H(19C) 103.43 1_555 1_555 1_555 yes
C(17) C(20) H(20A) 111.95 1_555 1_555 1_555 yes
C(17) C(20) H(20B) 114.11 1_555 1_555 1_555 yes
C(17) C(20) H(20C) 107.87 1_555 1_555 1_555 yes
H(20A) C(20) H(20B) 107.14 1_555 1_555 1_555 yes
H(20A) C(20) H(20C) 107.02 1_555 1_555 1_555 yes
H(20B) C(20) H(20C) 108.49 1_555 1_555 1_555 yes
# End of Crystallographic Information File