#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/02/4070216.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_4070216
loop_
_publ_author_name
'Abernethy, Robyn J.'
'Hill, Anthony F.'
'Smith, Matthew K.'
'Willis, Anthony C.'
_publ_section_title
;
 Boron Functionalization of Bis(pyrazolyl)borate Ligands: Molecular
 Structures of [RuX(PPh3)2{(MeO)2B(pz)2}] (X = H, Cl; pz = pyrazol-1-yl)
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6152
_journal_paper_doi               10.1021/om9006592
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C42 H38 Cl2 N4 P2 Ru '
_chemical_formula_sum            'C42 H38 Cl2 N4 P2 Ru'
_chemical_formula_weight         832.71
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-20-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-09-20 - Report on C42 H38 Cl2 N4 P2 Ru 
             by Anthony C. Willis
             for   Anthony F. Hill and Robyn Abernethy

2004-09-20 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                113.1149(15)
_cell_angle_beta                 95.1954(14)
_cell_angle_gamma                100.4037(16)
_cell_formula_units_Z            1
_cell_length_a                   9.0141(3)
_cell_length_b                   9.6443(2)
_cell_length_c                   11.9277(3)
_cell_measurement_reflns_used    16802
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     922.95(5)
_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
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20968
_diffrn_reflns_theta_full        27.501
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.728
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000361
_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: 
 0.392 0.118 0.169 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0333
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0307
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3228
_reflns_number_total             4248
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            om9006592_si_004.cif
_cod_data_source_block           rja11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        922.95(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C42 H38 Cl2 N4 P2 Ru '
_cod_database_code               4070216
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Ru1 Ru 0.5000 0.5000 0.5000 0.0222 1.0000 Uani S
Cl1 Cl 0.69585(6) 0.38274(6) 0.55461(5) 0.0296 1.0000 Uani .
P1 P 0.50851(6) 0.69107(6) 0.70828(5) 0.0223 1.0000 Uani .
N1 N 0.3300(2) 0.3509(2) 0.53350(16) 0.0271 1.0000 Uani .
N2 N 0.1808(2) 0.3216(3) 0.48659(19) 0.0386 1.0000 Uani .
C3 C 0.0927(4) 0.2242(4) 0.5236(3) 0.0534 1.0000 Uani .
C4 C 0.1886(4) 0.1875(3) 0.5957(3) 0.0515 1.0000 Uani .
C5 C 0.3376(3) 0.2689(3) 0.6011(2) 0.0350 1.0000 Uani .
C11 C 0.5721(2) 0.6661(2) 0.84955(19) 0.0253 1.0000 Uani .
C12 C 0.6867(3) 0.5884(3) 0.8520(2) 0.0340 1.0000 Uani .
C13 C 0.7434(3) 0.5790(3) 0.9608(2) 0.0432 1.0000 Uani .
C14 C 0.6848(3) 0.6451(3) 1.0667(2) 0.0411 1.0000 Uani .
C15 C 0.5700(3) 0.7212(3) 1.0653(2) 0.0388 1.0000 Uani .
C16 C 0.5144(3) 0.7334(3) 0.9581(2) 0.0345 1.0000 Uani .
C21 C 0.6246(2) 0.8857(2) 0.7440(2) 0.0261 1.0000 Uani .
C22 C 0.6038(3) 0.9484(3) 0.6572(2) 0.0317 1.0000 Uani .
C23 C 0.6941(3) 1.0908(3) 0.6757(3) 0.0412 1.0000 Uani .
C24 C 0.8057(3) 1.1728(3) 0.7810(3) 0.0456 1.0000 Uani .
C25 C 0.8243(3) 1.1157(3) 0.8689(3) 0.0418 1.0000 Uani .
C26 C 0.7340(3) 0.9728(3) 0.8513(2) 0.0317 1.0000 Uani .
C31 C 0.3199(2) 0.7284(3) 0.73865(19) 0.0268 1.0000 Uani .
C32 C 0.2107(3) 0.6099(3) 0.7442(2) 0.0317 1.0000 Uani .
C33 C 0.0679(3) 0.6310(3) 0.7698(2) 0.0386 1.0000 Uani .
C34 C 0.0319(3) 0.7719(3) 0.7916(3) 0.0421 1.0000 Uani .
C35 C 0.1385(3) 0.8912(3) 0.7873(3) 0.0423 1.0000 Uani .
C36 C 0.2828(3) 0.8689(3) 0.7604(2) 0.0363 1.0000 Uani .
H21 H 0.1439(2) 0.3618(3) 0.43657(19) 0.0438 1.0000 Uiso R
H31 H -0.0214(4) 0.1865(4) 0.5019(3) 0.0562 1.0000 Uiso R
H41 H 0.1596(4) 0.1167(3) 0.6369(3) 0.0595 1.0000 Uiso R
H51 H 0.4338(3) 0.2658(3) 0.6481(2) 0.0429 1.0000 Uiso R
H121 H 0.7290(3) 0.5387(3) 0.7752(2) 0.0410 1.0000 Uiso R
H131 H 0.8271(3) 0.5239(3) 0.9619(2) 0.0532 1.0000 Uiso R
H141 H 0.7255(3) 0.6379(3) 1.1445(2) 0.0484 1.0000 Uiso R
H151 H 0.5264(3) 0.7680(3) 1.1420(2) 0.0443 1.0000 Uiso R
H161 H 0.4324(3) 0.7908(3) 0.9585(2) 0.0412 1.0000 Uiso R
H221 H 0.5230(3) 0.8898(3) 0.5813(2) 0.0389 1.0000 Uiso R
H231 H 0.6787(3) 1.1342(3) 0.6130(3) 0.0528 1.0000 Uiso R
H241 H 0.8729(3) 1.2739(3) 0.7930(3) 0.0521 1.0000 Uiso R
H251 H 0.9030(3) 1.1769(3) 0.9458(3) 0.0453 1.0000 Uiso R
H261 H 0.7478(3) 0.9325(3) 0.9161(2) 0.0365 1.0000 Uiso R
H321 H 0.2362(3) 0.5081(3) 0.7295(2) 0.0372 1.0000 Uiso R
H331 H -0.0095(3) 0.5444(3) 0.7725(2) 0.0444 1.0000 Uiso R
H341 H -0.0714(3) 0.7873(3) 0.8105(3) 0.0518 1.0000 Uiso R
H351 H 0.1129(3) 0.9932(3) 0.8034(3) 0.0534 1.0000 Uiso R
H361 H 0.3597(3) 0.9552(3) 0.7569(2) 0.0447 1.0000 Uiso R
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 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 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
'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_IV_Table_2.2B
'Ru  ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.090
0 0 1 0.040
0 0 -1 0.070
0 4 -3 0.072
0 -1 1 0.070
2 0 -2 0.058
4 0 2 0.020
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 P1 96.540(17) yes
Cl1 . Ru1 N1 91.14(5) yes
P1 . Ru1 N1 87.62(5) yes
Cl1 2_666 Ru1 Cl1 180.0 yes
N1 2_666 Ru1 Cl1 88.86(5) yes
P1 2_666 Ru1 Cl1 83.460(17) yes
N1 2_666 Ru1 P1 92.38(5) yes
P1 2_666 Ru1 P1 180.0 yes
N1 2_666 Ru1 N1 180.0 yes
Ru1 . P1 C11 123.45(7) yes
Ru1 . P1 C21 114.42(7) yes
C11 . P1 C21 101.29(10) yes
Ru1 . P1 C31 113.23(7) yes
C11 . P1 C31 98.90(10) yes
C21 . P1 C31 102.58(10) yes
Ru1 . N1 N2 122.79(15) yes
Ru1 . N1 C5 131.36(17) yes
N2 . N1 C5 105.8(2) yes
N1 . N2 C3 111.8(2) yes
N1 . N2 H21 124.106 no
C3 . N2 H21 124.110 no
N2 . C3 C4 106.8(3) yes
N2 . C3 H31 126.621 no
C4 . C3 H31 126.629 no
C3 . C4 C5 106.4(2) yes
C3 . C4 H41 126.794 no
C5 . C4 H41 126.778 no
C4 . C5 N1 109.2(2) yes
C4 . C5 H51 125.407 no
N1 . C5 H51 125.399 no
P1 . C11 C12 120.08(16) yes
P1 . C11 C16 121.31(17) yes
C12 . C11 C16 118.5(2) yes
C11 . C12 C13 120.5(2) yes
C11 . C12 H121 119.750 no
C13 . C12 H121 119.745 no
C12 . C13 C14 120.3(2) yes
C12 . C13 H131 119.858 no
C14 . C13 H131 119.849 no
C13 . C14 C15 119.8(2) yes
C13 . C14 H141 120.079 no
C15 . C14 H141 120.073 no
C14 . C15 C16 120.3(2) yes
C14 . C15 H151 119.835 no
C16 . C15 H151 119.839 no
C11 . C16 C15 120.5(2) yes
C11 . C16 H161 119.736 no
C15 . C16 H161 119.722 no
P1 . C21 C22 118.07(17) yes
P1 . C21 C26 123.56(17) yes
C22 . C21 C26 118.4(2) yes
C21 . C22 C23 120.7(2) yes
C21 . C22 H221 119.655 no
C23 . C22 H221 119.652 no
C22 . C23 C24 119.9(2) yes
C22 . C23 H231 120.061 no
C24 . C23 H231 120.059 no
C23 . C24 C25 120.2(2) yes
C23 . C24 H241 119.877 no
C25 . C24 H241 119.877 no
C24 . C25 C26 120.3(2) yes
C24 . C25 H251 119.848 no
C26 . C25 H251 119.854 no
C21 . C26 C25 120.4(2) yes
C21 . C26 H261 119.778 no
C25 . C26 H261 119.773 no
P1 . C31 C32 117.75(17) yes
P1 . C31 C36 123.61(18) yes
C32 . C31 C36 118.6(2) yes
C31 . C32 C33 121.0(2) yes
C31 . C32 H321 119.517 no
C33 . C32 H321 119.527 no
C32 . C33 C34 120.1(2) yes
C32 . C33 H331 119.977 no
C34 . C33 H331 119.955 no
C33 . C34 C35 119.9(2) yes
C33 . C34 H341 120.041 no
C35 . C34 H341 120.016 no
C34 . C35 C36 119.8(2) yes
C34 . C35 H351 120.107 no
C36 . C35 H351 120.104 no
C35 . C36 C31 120.6(2) yes
C35 . C36 H361 119.683 no
C31 . C36 H361 119.676 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Cl1 . 2.4313(5) yes
Ru1 P1 . 2.4276(5) yes
Ru1 N1 . 2.0836(18) yes
Ru1 Cl1 2_666 2.4313(5) yes
Ru1 N1 2_666 2.0836(18) yes
Ru1 P1 2_666 2.4276(5) yes
P1 C11 . 1.849(2) yes
P1 C21 . 1.839(2) yes
P1 C31 . 1.839(2) yes
N1 N2 . 1.344(3) yes
N1 C5 . 1.339(3) yes
N2 C3 . 1.352(3) yes
N2 H21 . 0.900 no
C3 C4 . 1.350(5) yes
C3 H31 . 1.000 no
C4 C5 . 1.410(4) yes
C4 H41 . 1.000 no
C5 H51 . 1.000 no
C11 C12 . 1.386(3) yes
C11 C16 . 1.397(3) yes
C12 C13 . 1.394(3) yes
C12 H121 . 1.000 no
C13 C14 . 1.376(4) yes
C13 H131 . 1.000 no
C14 C15 . 1.374(4) yes
C14 H141 . 1.000 no
C15 C16 . 1.387(3) yes
C15 H151 . 1.000 no
C16 H161 . 1.000 no
C21 C22 . 1.403(3) yes
C21 C26 . 1.395(3) yes
C22 C23 . 1.387(3) yes
C22 H221 . 1.000 no
C23 C24 . 1.385(4) yes
C23 H231 . 1.000 no
C24 C25 . 1.373(4) yes
C24 H241 . 1.000 no
C25 C26 . 1.394(3) yes
C25 H251 . 1.000 no
C26 H261 . 1.000 no
C31 C32 . 1.394(3) yes
C31 C36 . 1.385(3) yes
C32 C33 . 1.382(3) yes
C32 H321 . 1.000 no
C33 C34 . 1.385(4) yes
C33 H331 . 1.000 no
C34 C35 . 1.381(4) yes
C34 H341 . 1.000 no
C35 C36 . 1.401(4) yes
C35 H351 . 1.000 no
C36 H361 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N2 C34 3.372(4) 2_566 no
C12 C34 3.571(4) 1_655 no
C13 C15 3.555(4) 2_667 no
C14 C15 3.504(3) 2_667 no
C15 C36 3.587(3) 2_677 no
C26 C34 3.552(4) 1_655 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ru1 P1 C11 C12 . . . 34.0(2) no
Ru1 P1 C11 C16 . . . -150.5(1) no
Ru1 P1 C21 C22 . . . 46.9(2) no
Ru1 P1 C21 C26 . . . -131.9(2) no
Ru1 P1 C31 C32 . . . 68.5(2) no
Ru1 P1 C31 C36 . . . -113.8(2) no
Ru1 P1 C21 C22 2_666 2_666 2_666 -46.9(2) no
Ru1 P1 C21 C26 2_666 2_666 2_666 131.9(2) no
Ru1 P1 C31 C32 2_666 2_666 2_666 -68.5(2) no
Ru1 P1 C31 C36 2_666 2_666 2_666 113.8(2) no
Ru1 N1 N2 C3 . . . -178.6(2) no
Ru1 N1 C5 C4 . . . 179.0(2) no
Ru1 N1 N2 C3 2_666 2_666 2_666 178.6(2) no
Ru1 N1 C5 C4 2_666 2_666 2_666 -179.0(2) no
Cl1 Ru1 P1 C11 . . . -25.48(7) no
Cl1 Ru1 P1 C21 . . . 98.43(8) no
Cl1 Ru1 P1 C31 . . . -144.5(1) no
Cl1 Ru1 P1 C11 . 2_666 2_666 -154.52(7) no
Cl1 Ru1 P1 C21 . 2_666 2_666 81.57(8) no
Cl1 Ru1 P1 C31 . 2_666 2_666 -35.5(1) no
Cl1 Ru1 N1 N2 . . . -159.8(2) no
Cl1 Ru1 N1 C5 . . . 21.2(2) no
Cl1 Ru1 N1 N2 . 2_666 2_666 -20.2(2) no
Cl1 Ru1 N1 C5 . 2_666 2_666 158.8(2) no
P1 Ru1 N1 N2 . . . 103.7(2) no
P1 Ru1 N1 C5 . . . -75.3(2) no
P1 Ru1 N1 N2 . 2_666 2_666 76.3(2) no
P1 Ru1 N1 C5 . 2_666 2_666 -104.7(2) no
P1 C11 C12 C13 . . . 175.2(2) no
P1 C11 C16 C15 . . . -176.2(2) no
P1 C21 C22 C23 . . . -176.3(2) no
P1 C21 C26 C25 . . . 176.2(2) no
P1 C31 C32 C33 . . . 178.3(2) no
P1 C31 C36 C35 . . . -177.7(2) no
N1 Ru1 P1 C11 . . . 65.40(9) no
N1 Ru1 P1 C21 . . . -170.7(1) no
N1 Ru1 P1 C31 . . . -53.6(1) no
N1 Ru1 P1 C11 . 2_666 2_666 114.60(9) no
N1 Ru1 P1 C21 . 2_666 2_666 -9.3(1) no
N1 Ru1 P1 C31 . 2_666 2_666 -126.4(1) no
N1 N2 C3 C4 . . . -0.8(3) no
N1 C5 C4 C3 . . . -0.3(3) no
N2 N1 C5 C4 . . . -0.2(2) no
N2 C3 C4 C5 . . . 0.7(3) no
C3 N2 N1 C5 . . . 0.7(3) no
C11 P1 C21 C22 . . . -178.1(2) no
C11 P1 C21 C26 . . . 3.2(2) no
C11 P1 C31 C32 . . . -63.9(2) no
C11 P1 C31 C36 . . . 113.8(2) no
C11 C12 C13 C14 . . . 0.8(4) no
C11 C16 C15 C14 . . . 1.2(4) no
C12 C11 P1 C21 . . . -95.6(2) no
C12 C11 P1 C31 . . . 159.6(2) no
C12 C11 C16 C15 . . . -0.6(3) no
C12 C13 C14 C15 . . . -0.2(4) no
C13 C12 C11 C16 . . . -0.5(3) no
C13 C14 C15 C16 . . . -0.8(4) no
C16 C11 P1 C21 . . . 79.9(2) no
C16 C11 P1 C31 . . . -24.9(2) no
C21 P1 C31 C32 . . . -167.6(2) no
C21 P1 C31 C36 . . . 10.0(2) no
C21 C22 C23 C24 . . . -0.3(4) no
C21 C26 C25 C24 . . . 0.5(4) no
C22 C21 P1 C31 . . . -76.2(2) no
C22 C21 C26 C25 . . . -2.5(4) no
C22 C23 C24 C25 . . . -1.9(4) no
C23 C22 C21 C26 . . . 2.5(4) no
C23 C24 C25 C26 . . . 1.8(4) no
C26 C21 P1 C31 . . . 105.1(2) no
C31 C32 C33 C34 . . . -0.6(4) no
C31 C36 C35 C34 . . . -0.3(4) no
C32 C31 C36 C35 . . . -0.0(3) no
C32 C33 C34 C35 . . . 0.2(4) no
C33 C32 C31 C36 . . . 0.5(3) no
C33 C34 C35 C36 . . . 0.2(5) no
