#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306073.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_4306073
loop_
_publ_author_name
'Sónia A. Carabineiro'
'Ronan M. Bellabarba'
'Pedro T. Gomes'
'Sofia I. Pascu'
'Luís F. Veiros'
'Cristina Freire'
'Laura C. J. Pereira'
'Rui T. Henriques'
'M. Conceição Oliveira'
'John E. Warren'
_publ_section_title
;
Synthesis, Structure and Magnetic Behavior of Five-Coordinate
Bis(iminopyrrolyl) Complexes of Cobalt(II) containing PMe3 and THF Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8896
_journal_page_last               8911
_journal_paper_doi               10.1021/ic800992f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C76 H100 Co N8 O'
_chemical_formula_sum            'C76 H100 Co N8 O'
_chemical_formula_weight         1200.57
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-24
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.208(2)
_cell_length_b                   18.208(2)
_cell_length_c                   21.189(3)
_cell_measurement_reflns_used    30447
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1
_cell_volume                     7024.8(15)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.69040
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30447
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_min         1.432
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       shard
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1394
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.014048
_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: 
 0.608 0.540 0.360 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1005
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0659
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1204
_reflns_number_total             3564
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.0751(3)
_cod_data_source_file            ic800992f_si_002_6.cif
_cod_data_source_block           polymorph_4b_II_cam220
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7024.6(17)
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_database_code               4306073
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
-y+3/4,x+1/4,z+1/4
y+3/4,-x+1/4,-z+1/4
-y+5/4,x+3/4,z+3/4
y+5/4,-x+3/4,-z+3/4
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
-x+1,-y+1/2,z+1
x+1,y+1/2,-z+1
y+3/4,-x+3/4,z+3/4
-y+3/4,x+3/4,-z+3/4
y+5/4,-x+5/4,z+5/4
-y+5/4,x+5/4,-z+5/4
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
Co1 Co 0.5000 0.7500 0.34936(10) 0.0512 0.5000 Uani S T . . . .
N1 N 0.4568(2) 0.8540(2) 0.35614(18) 0.0468 1.0000 Uani . . . . . .
N2 N 0.39561(19) 0.72093(19) 0.37943(17) 0.0377 1.0000 Uani . . . . . .
O1 O 0.5000 0.7500 0.2464(5) 0.0848 0.5000 Uani S TU . . . .
C1 C 0.4713(3) 0.9261(3) 0.3457(2) 0.0539 1.0000 Uani . . . . . .
C2 C 0.4093(3) 0.9672(3) 0.3570(3) 0.0550 1.0000 Uani . . . . . .
C3 C 0.3540(3) 0.9182(3) 0.3757(2) 0.0523 1.0000 Uani . . . . . .
C4 C 0.3845(2) 0.8481(2) 0.3743(2) 0.0417 1.0000 Uani . . . . . .
C5 C 0.3545(3) 0.7779(3) 0.3888(2) 0.0430 1.0000 Uani . . . . . .
C6 C 0.2779(3) 0.7743(3) 0.4152(3) 0.0614 1.0000 Uani . . . . . .
C13 C 0.3712(2) 0.6481(3) 0.3953(2) 0.0415 1.0000 Uani . . . . . .
C14 C 0.3939(2) 0.6183(3) 0.4528(2) 0.0413 1.0000 Uani . . . . . .
C15 C 0.3748(3) 0.5457(3) 0.4661(2) 0.0497 1.0000 Uani . . . . . .
C16 C 0.3366(3) 0.5040(3) 0.4229(3) 0.0574 1.0000 Uani . . . . . .
C17 C 0.3167(3) 0.5335(3) 0.3666(3) 0.0578 1.0000 Uani . . . . . .
C18 C 0.3318(3) 0.6064(3) 0.3513(2) 0.0503 1.0000 Uani . . . . . .
C25 C 0.3082(2) 0.6369(2) 0.28846(17) 0.0667 1.0000 Uani . . . . . .
C26 C 0.3469(3) 0.5990(2) 0.23346(18) 0.0929 1.0000 Uani . . . . . .
C27 C 0.2249(2) 0.6311(3) 0.2805(2) 0.1162 1.0000 Uani . . . . . .
C28 C 0.4385(2) 0.6624(2) 0.49981(17) 0.0449 1.0000 Uani . . . . . .
C29 C 0.3921(3) 0.6858(2) 0.55562(18) 0.0618 1.0000 Uani . . . . . .
C30 C 0.5072(2) 0.6209(3) 0.5210(2) 0.0563 1.0000 Uani . . . . . .
C100 C 0.5499(8) 0.7109(8) 0.2101(7) 0.0879 0.5000 Uani . U . . . .
C101 C 0.5240(9) 0.7169(8) 0.1459(6) 0.0909 0.5000 Uani . U . . . .
H11 H 0.5169 0.9447 0.3332 0.0776 1.0000 Uiso . . . . . .
H21 H 0.4050 1.0185 0.3537 0.0787 1.0000 Uiso . . . . . .
H31 H 0.3058 0.9301 0.3866 0.0757 1.0000 Uiso . . . . . .
H61 H 0.2655 0.8173 0.4386 0.1103 1.0000 Uiso . . . . . .
H62 H 0.2723 0.7332 0.4434 0.1101 1.0000 Uiso . . . . . .
H63 H 0.2426 0.7685 0.3822 0.1102 1.0000 Uiso . . . . . .
H151 H 0.3880 0.5243 0.5048 0.0719 1.0000 Uiso . . . . . .
H161 H 0.3240 0.4558 0.4326 0.0827 1.0000 Uiso . . . . . .
H171 H 0.2927 0.5043 0.3375 0.0827 1.0000 Uiso . . . . . .
H251 H 0.3209 0.6890 0.2870 0.0960 1.0000 Uiso . . . . . .
H261 H 0.3303 0.6203 0.1941 0.1668 1.0000 Uiso . . . . . .
H262 H 0.3992 0.6053 0.2368 0.1669 1.0000 Uiso . . . . . .
H263 H 0.3348 0.5473 0.2331 0.1668 1.0000 Uiso . . . . . .
H271 H 0.2106 0.6548 0.2422 0.2089 1.0000 Uiso . . . . . .
H272 H 0.2000 0.6540 0.3155 0.2089 1.0000 Uiso . . . . . .
H273 H 0.2109 0.5803 0.2787 0.2090 1.0000 Uiso . . . . . .
H281 H 0.4545 0.7071 0.4782 0.0645 1.0000 Uiso . . . . . .
H291 H 0.4204 0.7173 0.5829 0.1107 1.0000 Uiso . . . . . .
H292 H 0.3488 0.7119 0.5419 0.1106 1.0000 Uiso . . . . . .
H293 H 0.3767 0.6438 0.5797 0.1107 1.0000 Uiso . . . . . .
H301 H 0.5378 0.6528 0.5463 0.1015 1.0000 Uiso . . . . . .
H302 H 0.5330 0.6043 0.4846 0.1016 1.0000 Uiso . . . . . .
H303 H 0.4926 0.5790 0.5456 0.1015 1.0000 Uiso . . . . . .
H1001 H 0.5987 0.7315 0.2140 0.1271 0.5000 Uiso . . . . . .
H1002 H 0.5501 0.6597 0.2229 0.1271 0.5000 Uiso . . . . . .
H1011 H 0.5661 0.7227 0.1158 0.1089 0.5000 Uiso . . . . . .
H1012 H 0.4951 0.6720 0.1335 0.1089 0.5000 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 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'
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 C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 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'
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'
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
N2 11_564 Co1 . N1 11_564 82.10(15) yes
N2 11_564 Co1 . N1 . 95.42(15) yes
N1 11_564 Co1 . N1 . 172.0(2) yes
N2 11_564 Co1 . N2 . 144.2(2) yes
N1 11_564 Co1 . N2 . 95.42(15) yes
N1 . Co1 . N2 . 82.10(15) yes
N2 11_564 Co1 . O1 . 107.90(11) yes
N1 11_564 Co1 . O1 . 94.01(12) yes
N1 . Co1 . O1 . 94.01(12) yes
N2 . Co1 . O1 . 107.90(11) yes
Co1 . N1 . C1 . 143.6(4) yes
Co1 . N1 . C4 . 108.3(3) yes
C1 . N1 . C4 . 107.9(4) yes
Co1 . N2 . C5 . 111.9(3) yes
Co1 . N2 . C13 . 126.2(3) yes
C5 . N2 . C13 . 121.6(4) yes
Co1 . O1 . C100 11_564 123.7(7) yes
Co1 . O1 . C100 . 123.7(7) yes
C100 11_564 O1 . C100 . 112.6(14) yes
N1 . C1 . C2 . 109.7(5) yes
N1 . C1 . H11 . 124.7 no
C2 . C1 . H11 . 125.5 no
C1 . C2 . C3 . 107.0(4) yes
C1 . C2 . H21 . 126.6 no
C3 . C2 . H21 . 126.4 no
C2 . C3 . C4 . 107.0(4) yes
C2 . C3 . H31 . 126.7 no
C4 . C3 . H31 . 126.4 no
C3 . C4 . N1 . 108.4(4) yes
C3 . C4 . C5 . 131.7(5) yes
N1 . C4 . C5 . 119.8(4) yes
C4 . C5 . N2 . 117.7(4) yes
C4 . C5 . C6 . 118.4(4) yes
N2 . C5 . C6 . 123.9(4) yes
C5 . C6 . H61 . 112.1 no
C5 . C6 . H62 . 111.3 no
H61 . C6 . H62 . 106.9 no
C5 . C6 . H63 . 110.8 no
H61 . C6 . H63 . 108.2 no
H62 . C6 . H63 . 107.2 no
N2 . C13 . C14 . 118.1(4) yes
N2 . C13 . C18 . 120.1(4) yes
C14 . C13 . C18 . 121.5(5) yes
C13 . C14 . C15 . 118.1(4) yes
C13 . C14 . C28 . 121.7(4) yes
C15 . C14 . C28 . 120.2(4) yes
C14 . C15 . C16 . 120.9(5) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 118.7 no
C15 . C16 . C17 . 120.0(5) yes
C15 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 122.0(5) yes
C16 . C17 . H171 . 119.0 no
C18 . C17 . H171 . 119.1 no
C13 . C18 . C17 . 117.5(5) yes
C13 . C18 . C25 . 122.4(4) yes
C17 . C18 . C25 . 120.1(4) yes
C18 . C25 . C26 . 112.1(3) yes
C18 . C25 . C27 . 110.8(3) yes
C26 . C25 . C27 . 110.0(3) yes
C18 . C25 . H251 . 108.5 no
C26 . C25 . H251 . 107.9 no
C27 . C25 . H251 . 107.4 no
C25 . C26 . H261 . 109.4 no
C25 . C26 . H262 . 110.2 no
H261 . C26 . H262 . 108.9 no
C25 . C26 . H263 . 110.0 no
H261 . C26 . H263 . 108.2 no
H262 . C26 . H263 . 110.0 no
C25 . C27 . H271 . 109.4 no
C25 . C27 . H272 . 110.6 no
H271 . C27 . H272 . 109.3 no
C25 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.1 no
H272 . C27 . H273 . 108.9 no
C14 . C28 . C29 . 111.3(3) yes
C14 . C28 . C30 . 111.7(3) yes
C29 . C28 . C30 . 111.5(3) yes
C14 . C28 . H281 . 107.0 no
C29 . C28 . H281 . 107.4 no
C30 . C28 . H281 . 107.8 no
C28 . C29 . H291 . 109.6 no
C28 . C29 . H292 . 111.1 no
H291 . C29 . H292 . 108.8 no
C28 . C29 . H293 . 110.7 no
H291 . C29 . H293 . 108.2 no
H292 . C29 . H293 . 108.3 no
C28 . C30 . H301 . 109.7 no
C28 . C30 . H302 . 108.7 no
H301 . C30 . H302 . 110.8 no
C28 . C30 . H303 . 109.1 no
H301 . C30 . H303 . 109.6 no
H302 . C30 . H303 . 108.9 no
O1 . C100 . C101 . 105.7(11) yes
O1 . C100 . H1001 . 110.8 no
C101 . C100 . H1001 . 110.5 no
O1 . C100 . H1002 . 109.9 no
C101 . C100 . H1002 . 109.7 no
H1001 . C100 . H1002 . 110.1 no
H1011 6_465 C101 . C101 11_564 86.8 no
H1011 6_465 C101 . C100 . 115.6 no
C101 11_564 C101 . C100 . 104.7(8) yes
H1011 6_465 C101 . C101 6_465 45.8 no
C101 11_564 C101 . C101 6_465 57.2(5) yes
C100 . C101 . C101 6_465 149.6(16) yes
H1011 6_465 C101 . C101 16_544 111.0 no
C101 11_564 C101 . C101 16_544 57.2(5) yes
C100 . C101 . C101 16_544 128.7(16) yes
C101 6_465 C101 . C101 16_544 65.5(11) yes
H1011 6_465 C101 . H1012 16_544 137.8 no
C101 11_564 C101 . H1012 16_544 97.4 no
C100 . C101 . H1012 16_544 103.9 no
C101 6_465 C101 . H1012 16_544 102.8 no
C101 16_544 C101 . H1012 16_544 44.6 no
H1011 6_465 C101 . H1011 . 123.0 no
C101 11_564 C101 . H1011 . 111.3 no
C100 . C101 . H1011 . 111.0 no
C101 6_465 C101 . H1011 . 98.9 no
C101 16_544 C101 . H1011 . 54.5 no
H1011 6_465 C101 . H1012 . 23.9 no
C101 11_564 C101 . H1012 . 110.5 no
C100 . C101 . H1012 . 110.7 no
C101 6_465 C101 . H1012 . 62.3 no
C101 16_544 C101 . H1012 . 120.6 no
H1012 16_544 C101 . H1011 . 19.1 no
H1012 16_544 C101 . H1012 . 127.2 no
H1011 . C101 . H1012 . 108.6 no
C101 16_544 H1011 . C101 . 79.7 no
C101 16_544 H1011 . H1012 16_544 62.2 no
C101 . H1011 . H1012 16_544 115.7 no
C101 . H1012 . H1011 6_465 94.0 no
C101 . H1012 . C101 6_465 73.2 no
H1011 6_465 H1012 . C101 6_465 45.2 no
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
Co1 . N2 11_564 2.073(4) yes
Co1 . N1 11_564 2.055(4) yes
Co1 . N1 . 2.055(4) yes
Co1 . N2 . 2.073(4) yes
Co1 . O1 . 2.182(12) yes
N1 . C1 . 1.359(6) yes
N1 . C4 . 1.375(6) yes
N2 . C5 . 1.294(6) yes
N2 . C13 . 1.438(6) yes
O1 . C100 11_564 1.388(14) yes
O1 . C100 . 1.388(14) yes
C1 . C2 . 1.375(7) yes
C1 . H11 . 0.934 no
C2 . C3 . 1.402(7) yes
C2 . H21 . 0.939 no
C3 . C4 . 1.392(6) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.424(6) yes
C5 . C6 . 1.504(7) yes
C6 . H61 . 0.954 no
C6 . H62 . 0.963 no
C6 . H63 . 0.956 no
C13 . C14 . 1.396(7) yes
C13 . C18 . 1.400(6) yes
C14 . C15 . 1.396(7) yes
C14 . C28 . 1.515(6) yes
C15 . C16 . 1.377(7) yes
C15 . H151 . 0.938 no
C16 . C17 . 1.357(8) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.394(7) yes
C17 . H171 . 0.925 no
C18 . C25 . 1.505(6) yes
C25 . C26 . 1.526(5) yes
C25 . C27 . 1.531(5) yes
C25 . H251 . 0.976 no
C26 . H261 . 0.968 no
C26 . H262 . 0.962 no
C26 . H263 . 0.966 no
C27 . H271 . 0.957 no
C27 . H272 . 0.963 no
C27 . H273 . 0.959 no
C28 . C29 . 1.515(6) yes
C28 . C30 . 1.529(6) yes
C28 . H281 . 0.977 no
C29 . H291 . 0.965 no
C29 . H292 . 0.965 no
C29 . H293 . 0.960 no
C30 . H301 . 0.967 no
C30 . H302 . 0.953 no
C30 . H303 . 0.959 no
C100 . C101 . 1.443(18) yes
C100 . H1001 . 0.967 no
C100 . H1002 . 0.971 no
C101 . H1011 6_465 1.138 no
C101 . C101 11_564 1.49(3) yes
C101 . C101 6_465 1.38(2) yes
C101 . C101 16_544 1.38(2) yes
C101 . H1012 16_544 1.272 no
C101 . H1011 . 1.002 no
C101 . H1012 . 1.008 no
H1011 . H1012 16_544 0.462 no
