#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015930.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_7015930
loop_
_publ_author_name
'Cariou, Renan'
'Graham, Todd W.'
'Dahcheh, Fatme'
'Stephan, Douglas W.'
_publ_section_title
;
 Oxidative addition of aryl halides: routes to mono- and dimetallic
 nickel amino-bis-phosphinimine complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5419
_journal_page_last               5422
_journal_paper_doi               10.1039/c1dt10341e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C22 H50 Br3 N3 Ni2 P2'
_chemical_formula_weight         775.74
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.086(6)
_cell_angle_beta                 100.108(7)
_cell_angle_gamma                101.114(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4274(11)
_cell_length_b                   14.2654(17)
_cell_length_c                   14.8223(18)
_cell_measurement_temperature    150(2)
_cell_volume                     1596.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46734
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.3037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.338
_refine_diff_density_min         -3.070
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+6.6626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                5255
_reflns_number_total             6566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10341e.txt
_cod_data_source_block           fd006_0m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1596.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015930
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.06510(8) 1.00669(4) 0.26029(4) 0.04036(15) Uani 1 1 d . . .
Br2 Br 1.20111(6) 0.74495(4) 0.22911(4) 0.03253(14) Uani 1 1 d . . .
Br3 Br 0.92087(12) 0.50206(5) 0.27576(6) 0.0799(3) Uani 1 1 d . . .
Ni1 Ni 0.96721(7) 0.82996(4) 0.22961(4) 0.02316(14) Uani 1 1 d . . .
Ni2 Ni 1.03185(8) 0.68067(4) 0.32895(4) 0.02575(15) Uani 1 1 d . . .
P1 P 0.70791(15) 0.72579(9) 0.00962(8) 0.0233(2) Uani 1 1 d . . .
P2 P 1.25197(15) 0.77152(9) 0.55878(8) 0.0231(2) Uani 1 1 d . . .
N1 N 0.7710(5) 0.7388(3) 0.1224(3) 0.0308(9) Uani 1 1 d . . .
N2 N 0.8756(5) 0.7667(3) 0.3168(3) 0.0255(8) Uani 1 1 d . . .
N3 N 1.1349(5) 0.7788(3) 0.4653(3) 0.0239(8) Uani 1 1 d . . .
C1 C 0.8506(6) 0.8272(4) -0.0091(4) 0.0325(11) Uani 1 1 d . . .
H1 H 0.8694 0.8911 0.0502 0.039 Uiso 1 1 calc R . .
C2 C 1.0231(7) 0.8086(5) -0.0105(4) 0.0427(13) Uani 1 1 d . . .
H2A H 1.0153 0.7535 -0.0728 0.064 Uiso 1 1 calc R . .
H2B H 1.0624 0.7885 0.0449 0.064 Uiso 1 1 calc R . .
H2C H 1.1019 0.8720 -0.0044 0.064 Uiso 1 1 calc R . .
C3 C 0.7828(8) 0.8525(6) -0.0986(5) 0.0545(17) Uani 1 1 d . . .
H3A H 0.8689 0.9059 -0.1040 0.082 Uiso 1 1 calc R . .
H3B H 0.6837 0.8775 -0.0904 0.082 Uiso 1 1 calc R . .
H3C H 0.7522 0.7904 -0.1587 0.082 Uiso 1 1 calc R . .
C4 C 0.5004(6) 0.7479(4) -0.0191(4) 0.0353(12) Uani 1 1 d . . .
H4 H 0.4802 0.7500 -0.0869 0.042 Uiso 1 1 calc R . .
C5 C 0.5021(8) 0.8538(5) 0.0524(5) 0.0563(17) Uani 1 1 d . . .
H5A H 0.3947 0.8683 0.0335 0.084 Uiso 1 1 calc R . .
H5B H 0.5927 0.9067 0.0499 0.084 Uiso 1 1 calc R . .
H5C H 0.5197 0.8542 0.1197 0.084 Uiso 1 1 calc R . .
C6 C 0.3558(7) 0.6639(5) -0.0203(5) 0.0500(15) Uani 1 1 d . . .
H6A H 0.3604 0.6678 0.0474 0.075 Uiso 1 1 calc R . .
H6B H 0.3651 0.5962 -0.0602 0.075 Uiso 1 1 calc R . .
H6C H 0.2493 0.6739 -0.0488 0.075 Uiso 1 1 calc R . .
C7 C 0.6897(7) 0.5947(4) -0.0738(4) 0.0364(12) Uani 1 1 d . . .
H7 H 0.6009 0.5490 -0.0589 0.044 Uiso 1 1 calc R . .
C8 C 0.6282(9) 0.5738(5) -0.1836(4) 0.0585(18) Uani 1 1 d . . .
H8A H 0.7138 0.6131 -0.2042 0.088 Uiso 1 1 calc R . .
H8B H 0.5248 0.5947 -0.1952 0.088 Uiso 1 1 calc R . .
H8C H 0.6067 0.5001 -0.2219 0.088 Uiso 1 1 calc R . .
C9 C 0.8494(8) 0.5606(5) -0.0500(6) 0.0557(17) Uani 1 1 d . . .
H9A H 0.8235 0.4853 -0.0798 0.084 Uiso 1 1 calc R . .
H9B H 0.8916 0.5834 0.0218 0.084 Uiso 1 1 calc R . .
H9C H 0.9348 0.5913 -0.0768 0.084 Uiso 1 1 calc R . .
C10 C 0.6877(7) 0.6606(4) 0.1570(4) 0.0433(14) Uani 1 1 d . . .
H10A H 0.7432 0.6042 0.1469 0.052 Uiso 1 1 calc R . .
H10B H 0.5689 0.6309 0.1194 0.052 Uiso 1 1 calc R . .
C11 C 0.7001(6) 0.7129(5) 0.2655(4) 0.0402(13) Uani 1 1 d . . .
H11A H 0.6312 0.7625 0.2746 0.048 Uiso 1 1 calc R . .
H11B H 0.6581 0.6611 0.2928 0.048 Uiso 1 1 calc R . .
C12 C 0.8915(7) 0.8356(4) 0.4183(4) 0.0323(11) Uani 1 1 d . . .
H12A H 0.8226 0.7989 0.4504 0.039 Uiso 1 1 calc R . .
H12B H 0.8509 0.8960 0.4173 0.039 Uiso 1 1 calc R . .
C13 C 1.0725(6) 0.8707(3) 0.4756(3) 0.0293(11) Uani 1 1 d . . .
H13A H 1.1391 0.9161 0.4497 0.035 Uiso 1 1 calc R . .
H13B H 1.0830 0.9099 0.5461 0.035 Uiso 1 1 calc R . .
C14 C 1.4499(6) 0.8726(4) 0.6111(4) 0.0393(13) Uani 1 1 d . . .
H14 H 1.5247 0.8532 0.6582 0.047 Uiso 1 1 calc R . .
C15 C 1.4312(8) 0.9788(5) 0.6679(5) 0.0521(16) Uani 1 1 d . . .
H15A H 1.5423 1.0274 0.6999 0.078 Uiso 1 1 calc R . .
H15B H 1.3720 0.9744 0.7183 0.078 Uiso 1 1 calc R . .
H15C H 1.3675 1.0027 0.6221 0.078 Uiso 1 1 calc R . .
C16 C 1.5350(9) 0.8775(6) 0.5290(6) 0.075(2) Uani 1 1 d . . .
H16A H 1.4574 0.8861 0.4767 0.113 Uiso 1 1 calc R . .
H16B H 1.5670 0.8135 0.5017 0.113 Uiso 1 1 calc R . .
H16C H 1.6352 0.9360 0.5562 0.113 Uiso 1 1 calc R . .
C17 C 1.1433(7) 0.7848(4) 0.6571(4) 0.0350(12) Uani 1 1 d . . .
H17 H 1.1116 0.8510 0.6682 0.042 Uiso 1 1 calc R . .
C18 C 0.9772(8) 0.7018(5) 0.6223(5) 0.0519(16) Uani 1 1 d . . .
H18A H 0.9988 0.6358 0.6189 0.078 Uiso 1 1 calc R . .
H18B H 0.9174 0.6954 0.5566 0.078 Uiso 1 1 calc R . .
H18C H 0.9089 0.7210 0.6689 0.078 Uiso 1 1 calc R . .
C19 C 1.2455(9) 0.7966(5) 0.7588(4) 0.0521(16) Uani 1 1 d . . .
H19A H 1.1914 0.8284 0.8097 0.078 Uiso 1 1 calc R . .
H19B H 1.3589 0.8402 0.7727 0.078 Uiso 1 1 calc R . .
H19C H 1.2512 0.7286 0.7587 0.078 Uiso 1 1 calc R . .
C20 C 1.2919(8) 0.6443(4) 0.5179(4) 0.0414(13) Uani 1 1 d . . .
H20 H 1.1799 0.5931 0.4960 0.050 Uiso 1 1 calc R . .
C21 C 1.3664(11) 0.6190(6) 0.4298(5) 0.070(2) Uani 1 1 d . . .
H21A H 1.4879 0.6487 0.4521 0.105 Uiso 1 1 calc R . .
H21B H 1.3181 0.6478 0.3833 0.105 Uiso 1 1 calc R . .
H21C H 1.3413 0.5441 0.3969 0.105 Uiso 1 1 calc R . .
C22 C 1.3945(12) 0.6233(7) 0.6005(5) 0.079(3) Uani 1 1 d . . .
H22A H 1.4071 0.5532 0.5749 0.118 Uiso 1 1 calc R . .
H22B H 1.3376 0.6302 0.6536 0.118 Uiso 1 1 calc R . .
H22C H 1.5053 0.6728 0.6263 0.118 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
Ni2 Br2 Ni1 74.89(2) . . ?
N1 Ni1 N2 87.71(16) . . ?
N1 Ni1 Br1 122.55(12) . . ?
N2 Ni1 Br1 127.78(11) . . ?
N1 Ni1 Br2 109.62(13) . . ?
N2 Ni1 Br2 92.45(12) . . ?
Br1 Ni1 Br2 111.54(3) . . ?
N3 Ni2 N2 88.15(15) . . ?
N3 Ni2 Br3 127.36(11) . . ?
N2 Ni2 Br3 118.49(12) . . ?
N3 Ni2 Br2 104.40(12) . . ?
N2 Ni2 Br2 92.79(11) . . ?
Br3 Ni2 Br2 117.35(4) . . ?
N1 P1 C1 106.9(2) . . ?
N1 P1 C7 110.8(2) . . ?
C1 P1 C7 114.8(3) . . ?
N1 P1 C4 113.0(2) . . ?
C1 P1 C4 105.2(2) . . ?
C7 P1 C4 106.2(2) . . ?
N3 P2 C14 113.4(2) . . ?
N3 P2 C17 109.5(2) . . ?
C14 P2 C17 106.8(3) . . ?
N3 P2 C20 107.0(2) . . ?
C14 P2 C20 110.2(3) . . ?
C17 P2 C20 110.0(3) . . ?
C10 N1 P1 119.1(3) . . ?
C10 N1 Ni1 107.1(3) . . ?
P1 N1 Ni1 133.1(2) . . ?
C11 N2 C12 110.9(4) . . ?
C11 N2 Ni1 106.3(3) . . ?
C12 N2 Ni1 117.1(3) . . ?
C11 N2 Ni2 117.3(3) . . ?
C12 N2 Ni2 105.6(3) . . ?
Ni1 N2 Ni2 99.75(17) . . ?
C13 N3 P2 120.2(3) . . ?
C13 N3 Ni2 106.7(3) . . ?
P2 N3 Ni2 132.8(2) . . ?
C2 C1 C3 110.1(5) . . ?
C2 C1 P1 113.0(4) . . ?
C3 C1 P1 115.2(4) . . ?
C2 C1 H1 105.9 . . ?
C3 C1 H1 105.9 . . ?
P1 C1 H1 105.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 110.9(5) . . ?
C6 C4 P1 114.6(4) . . ?
C5 C4 P1 109.4(4) . . ?
C6 C4 H4 107.2 . . ?
C5 C4 H4 107.2 . . ?
P1 C4 H4 107.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 112.7(5) . . ?
C8 C7 P1 115.0(4) . . ?
C9 C7 P1 112.0(4) . . ?
C8 C7 H7 105.4 . . ?
C9 C7 H7 105.4 . . ?
P1 C7 H7 105.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 108.0(4) . . ?
N1 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N1 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N2 C11 C10 108.5(4) . . ?
N2 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 C13 109.2(4) . . ?
N2 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 108.4(4) . . ?
N3 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C16 109.9(6) . . ?
C15 C14 P2 113.7(4) . . ?
C16 C14 P2 109.8(4) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
P2 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 112.0(5) . . ?
C18 C17 P2 111.4(4) . . ?
C19 C17 P2 117.2(4) . . ?
C18 C17 H17 105.0 . . ?
C19 C17 H17 105.0 . . ?
P2 C17 H17 105.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.6(5) . . ?
C21 C20 P2 115.5(4) . . ?
C22 C20 P2 113.3(4) . . ?
C21 C20 H20 105.9 . . ?
C22 C20 H20 105.9 . . ?
P2 C20 H20 105.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3580(8) . ?
Br2 Ni2 2.4879(8) . ?
Br2 Ni1 2.5054(8) . ?
Br3 Ni2 2.3445(9) . ?
Ni1 N1 1.961(4) . ?
Ni1 N2 1.981(4) . ?
Ni2 N3 1.965(4) . ?
Ni2 N2 1.989(4) . ?
P1 N1 1.600(4) . ?
P1 C1 1.823(5) . ?
P1 C7 1.833(5) . ?
P1 C4 1.838(5) . ?
P2 N3 1.599(4) . ?
P2 C14 1.831(5) . ?
P2 C17 1.831(5) . ?
P2 C20 1.834(5) . ?
N1 C10 1.483(6) . ?
N2 C11 1.464(6) . ?
N2 C12 1.469(6) . ?
N3 C13 1.477(6) . ?
C1 C2 1.529(7) . ?
C1 C3 1.532(7) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.529(8) . ?
C4 C5 1.532(8) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.527(8) . ?
C7 C9 1.540(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.509(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(8) . ?
C14 C16 1.530(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.528(8) . ?
C17 C19 1.539(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.515(8) . ?
C20 C22 1.518(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
