#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:32:50 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/85/4088534.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_4088534
loop_
_publ_author_name
'Chen, Zhou'
'Allen, Kate E.'
'White, Peter S.'
'Daugulis, Olafs'
'Brookhart, Maurice'
_publ_section_title
;
 Synthesis of Branched Polyethylene with “Half-Sandwich”
 Pyridine-Imine Nickel Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1756
_journal_paper_doi               10.1021/acs.organomet.6b00165
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C50 H44 Br4 N4 Ni2, 2(C3 H6 O)'
_chemical_formula_sum            'C56 H56 Br4 N4 Ni2 O2'
_chemical_formula_weight         1254.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                96.9349(16)
_cell_angle_beta                 97.0991(17)
_cell_angle_gamma                107.7220(16)
_cell_formula_units_Z            1
_cell_length_a                   9.5363(4)
_cell_length_b                   10.2016(4)
_cell_length_c                   14.0506(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      3.22
_cell_volume                     1273.81(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24149
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.061
_diffrn_reflns_theta_min         3.215
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.953
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0470 before and 0.0383 after correction.
The Ratio of minimum to maximum transmission is 0.7651.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+0.8683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4478
_reflns_number_total             4712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00165_si_001.cif
_cod_data_source_block           x1509004
_cod_database_code               4088534
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.495
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C23(H23), C26(H26), C29(H29)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ni1 Ni 0.47232(4) 0.88945(3) 0.59252(2) 0.01294(9) Uani 1 1 d .
Br2 Br 0.45986(2) 1.12661(2) 0.57355(2) 0.01894(7) Uani 1 1 d .
Br3 Br 0.21126(2) 0.74208(2) 0.55250(2) 0.02013(7) Uani 1 1 d .
N4 N 0.54695(17) 0.73273(17) 0.63284(12) 0.0136(3) Uani 1 1 d .
C5 C 0.6039(2) 0.6501(2) 0.58011(14) 0.0162(4) Uani 1 1 d .
H5 H 0.6260 0.6705 0.5184 0.019 Uiso 1 1 calc R
C6 C 0.6323(2) 0.5348(2) 0.61197(15) 0.0187(4) Uani 1 1 d .
H6 H 0.6760 0.4796 0.5738 0.022 Uiso 1 1 calc R
C7 C 0.5955(2) 0.5028(2) 0.70035(15) 0.0199(4) Uani 1 1 d .
H7 H 0.6096 0.4228 0.7228 0.024 Uiso 1 1 calc R
C8 C 0.5372(2) 0.5892(2) 0.75611(15) 0.0181(4) Uani 1 1 d .
H8 H 0.5109 0.5687 0.8170 0.022 Uiso 1 1 calc R
C9 C 0.5183(2) 0.7056(2) 0.72153(14) 0.0146(4) Uani 1 1 d .
C10 C 0.4733(2) 0.8126(2) 0.78009(14) 0.0144(4) Uani 1 1 d .
C11 C 0.4422(2) 0.7936(2) 0.88027(15) 0.0206(4) Uani 1 1 d .
H11A H 0.4221 0.8758 0.9113 0.031 Uiso 1 1 calc GR
H11B H 0.5291 0.7820 0.9190 0.031 Uiso 1 1 calc GR
H11C H 0.3550 0.7105 0.8761 0.031 Uiso 1 1 calc GR
N12 N 0.47151(17) 0.91870(16) 0.74017(11) 0.0127(3) Uani 1 1 d .
C13 C 0.4387(2) 1.0337(2) 0.79078(13) 0.0137(4) Uani 1 1 d .
C14 C 0.2921(2) 1.0260(2) 0.78345(15) 0.0189(4) Uani 1 1 d .
H14 H 0.2166 0.9433 0.7499 0.023 Uiso 1 1 calc R
C15 C 0.2513(2) 1.1389(2) 0.82491(15) 0.0210(4) Uani 1 1 d .
H15 H 0.1489 1.1320 0.8197 0.025 Uiso 1 1 calc R
C16 C 0.3599(2) 1.2587(2) 0.87277(15) 0.0192(4) Uani 1 1 d .
H16 H 0.3323 1.3353 0.8998 0.023 Uiso 1 1 calc R
C17 C 0.5130(2) 1.2698(2) 0.88251(13) 0.0145(4) Uani 1 1 d .
C18 C 0.6239(2) 1.3938(2) 0.93431(14) 0.0171(4) Uani 1 1 d .
H18 H 0.5944 1.4688 0.9619 0.021 Uiso 1 1 calc R
C19 C 0.7716(2) 1.4071(2) 0.94507(15) 0.0186(4) Uani 1 1 d .
H19 H 0.8442 1.4904 0.9803 0.022 Uiso 1 1 calc R
C20 C 0.8160(2) 1.2965(2) 0.90373(15) 0.0181(4) Uani 1 1 d .
H20 H 0.9194 1.3070 0.9108 0.022 Uiso 1 1 calc R
C21 C 0.7134(2) 1.1733(2) 0.85325(14) 0.0145(4) Uani 1 1 d .
C22 C 0.7768(2) 1.0633(2) 0.81634(14) 0.0150(4) Uani 1 1 d .
C23 C 0.8104(2) 0.9766(2) 0.87874(15) 0.0169(4) Uani 1 1 d .
H23 H 0.7898 0.9862 0.9432 0.020 Uiso 1 1 calc R
C24 C 0.8740(2) 0.8757(2) 0.84771(16) 0.0189(4) Uani 1 1 d .
C25 C 0.9047(3) 0.7788(2) 0.91429(17) 0.0268(5) Uani 1 1 d .
H25A H 0.9045 0.8175 0.9816 0.040 Uiso 1 1 calc GR
H25B H 1.0024 0.7685 0.9089 0.040 Uiso 1 1 calc GR
H25C H 0.8270 0.6873 0.8957 0.040 Uiso 1 1 calc GR
C26 C 0.9069(2) 0.8659(2) 0.75404(16) 0.0190(4) Uani 1 1 d .
H26 H 0.9489 0.7968 0.7321 0.023 Uiso 1 1 calc R
C27 C 0.8799(2) 0.9549(2) 0.69148(15) 0.0183(4) Uani 1 1 d .
C28 C 0.9260(3) 0.9501(2) 0.59318(17) 0.0259(5) Uani 1 1 d .
H28A H 0.8694 0.9936 0.5516 0.039 Uiso 1 1 calc GR
H28B H 0.9057 0.8527 0.5635 0.039 Uiso 1 1 calc GR
H28C H 1.0330 1.0007 0.6001 0.039 Uiso 1 1 calc GR
C29 C 0.8122(2) 1.0526(2) 0.72311(15) 0.0161(4) Uani 1 1 d .
H29 H 0.7903 1.1121 0.6806 0.019 Uiso 1 1 calc R
C30 C 0.5570(2) 1.1563(2) 0.84101(13) 0.0136(4) Uani 1 1 d .
C31 C 0.1070(2) 0.4399(2) 0.72829(16) 0.0230(4) Uani 1 1 d .
O32 O 0.1733(2) 0.4652(2) 0.81098(13) 0.0367(4) Uani 1 1 d .
C33 C 0.1585(3) 0.3707(3) 0.64528(17) 0.0282(5) Uani 1 1 d .
H33A H 0.1957 0.4383 0.6028 0.042 Uiso 1 1 calc GR
H33B H 0.0746 0.2922 0.6080 0.042 Uiso 1 1 calc GR
H33C H 0.2387 0.3365 0.6708 0.042 Uiso 1 1 calc GR
C34 C -0.0313(3) 0.4786(3) 0.70247(17) 0.0272(5) Uani 1 1 d .
H34A H -0.0575 0.5192 0.7618 0.041 Uiso 1 1 calc GR
H34B H -0.1138 0.3949 0.6706 0.041 Uiso 1 1 calc GR
H34C H -0.0126 0.5469 0.6582 0.041 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Br2 Ni1 Br2 86.972(12) 2_676 .
Br3 Ni1 Br2 103.139(14) . .
Br3 Ni1 Br2 99.335(13) . 2_676
N4 Ni1 Br2 95.93(5) . 2_676
N4 Ni1 Br2 161.87(5) . .
N4 Ni1 Br3 94.07(5) . .
N4 Ni1 N12 78.77(6) . .
N12 Ni1 Br2 166.12(5) . 2_676
N12 Ni1 Br2 94.22(5) . .
N12 Ni1 Br3 93.86(4) . .
Ni1 Br2 Ni1 93.028(12) 2_676 .
C5 N4 Ni1 128.55(13) . .
C5 N4 C9 118.80(16) . .
C9 N4 Ni1 112.30(13) . .
N4 C5 H5 118.6 . .
N4 C5 C6 122.70(19) . .
C6 C5 H5 118.6 . .
C5 C6 H6 120.8 . .
C7 C6 C5 118.38(19) . .
C7 C6 H6 120.8 . .
C6 C7 H7 120.4 . .
C6 C7 C8 119.22(18) . .
C8 C7 H7 120.4 . .
C7 C8 H8 120.5 . .
C9 C8 C7 119.07(19) . .
C9 C8 H8 120.5 . .
N4 C9 C8 121.67(18) . .
N4 C9 C10 115.12(16) . .
C8 C9 C10 123.14(18) . .
C9 C10 C11 119.23(17) . .
N12 C10 C9 115.28(17) . .
N12 C10 C11 125.41(18) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 N12 Ni1 114.20(13) . .
C10 N12 C13 121.20(16) . .
C13 N12 Ni1 123.24(12) . .
N12 C13 C30 120.69(17) . .
C14 C13 N12 117.48(17) . .
C14 C13 C30 121.67(18) . .
C13 C14 H14 119.5 . .
C13 C14 C15 120.95(19) . .
C15 C14 H14 119.5 . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.68(19) . .
C16 C15 H15 120.2 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.84(18) . .
C17 C16 H16 119.6 . .
C16 C17 C18 120.03(18) . .
C16 C17 C30 120.43(18) . .
C18 C17 C30 119.54(18) . .
C17 C18 H18 119.4 . .
C19 C18 C17 121.27(18) . .
C19 C18 H18 119.4 . .
C18 C19 H19 120.2 . .
C18 C19 C20 119.59(18) . .
C20 C19 H19 120.2 . .
C19 C20 H20 119.1 . .
C21 C20 C19 121.76(19) . .
C21 C20 H20 119.1 . .
C20 C21 C22 115.78(17) . .
C20 C21 C30 119.84(18) . .
C30 C21 C22 124.36(17) . .
C23 C22 C21 119.30(17) . .
C29 C22 C21 121.03(17) . .
C29 C22 C23 119.52(18) . .
C22 C23 H23 119.6 . .
C22 C23 C24 120.86(19) . .
C24 C23 H23 119.6 . .
C23 C24 C25 120.6(2) . .
C26 C24 C23 118.63(19) . .
C26 C24 C25 120.80(19) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26 119.2 . .
C24 C26 C27 121.67(19) . .
C27 C26 H26 119.2 . .
C26 C27 C28 121.14(19) . .
C26 C27 C29 118.72(19) . .
C29 C27 C28 120.12(19) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C22 C29 C27 120.52(18) . .
C22 C29 H29 119.7 . .
C27 C29 H29 119.7 . .
C17 C30 C13 116.41(17) . .
C17 C30 C21 117.99(17) . .
C21 C30 C13 125.60(17) . .
O32 C31 C33 122.4(2) . .
O32 C31 C34 121.6(2) . .
C33 C31 C34 115.99(19) . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Br2 2.5023(4) .
Ni1 Br2 2.4969(4) 2_676
Ni1 Br3 2.4384(4) .
Ni1 N4 2.0483(16) .
Ni1 N12 2.0613(16) .
Br2 Ni1 2.4970(4) 2_676
N4 C5 1.335(3) .
N4 C9 1.351(3) .
C5 H5 0.9500 .
C5 C6 1.396(3) .
C6 H6 0.9500 .
C6 C7 1.381(3) .
C7 H7 0.9500 .
C7 C8 1.392(3) .
C8 H8 0.9500 .
C8 C9 1.388(3) .
C9 C10 1.486(3) .
C10 C11 1.497(3) .
C10 N12 1.282(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N12 C13 1.434(2) .
C13 C14 1.366(3) .
C13 C30 1.438(3) .
C14 H14 0.9500 .
C14 C15 1.409(3) .
C15 H15 0.9500 .
C15 C16 1.371(3) .
C16 H16 0.9500 .
C16 C17 1.417(3) .
C17 C18 1.422(3) .
C17 C30 1.432(3) .
C18 H18 0.9500 .
C18 C19 1.360(3) .
C19 H19 0.9500 .
C19 C20 1.408(3) .
C20 H20 0.9500 .
C20 C21 1.380(3) .
C21 C22 1.498(3) .
C21 C30 1.434(3) .
C22 C23 1.394(3) .
C22 C29 1.392(3) .
C23 H23 0.9500 .
C23 C24 1.398(3) .
C24 C25 1.506(3) .
C24 C26 1.389(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26 0.9500 .
C26 C27 1.394(3) .
C27 C28 1.500(3) .
C27 C29 1.402(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 0.9500 .
C31 O32 1.210(3) .
C31 C33 1.501(3) .
C31 C34 1.503(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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
Ni1 N4 C5 C6 -171.23(15)
Ni1 N4 C9 C8 169.40(15)
Ni1 N4 C9 C10 -13.6(2)
Ni1 N12 C13 C14 78.1(2)
Ni1 N12 C13 C30 -97.34(18)
N4 C5 C6 C7 2.1(3)
N4 C9 C10 C11 -178.76(17)
N4 C9 C10 N12 -1.9(2)
C5 N4 C9 C8 -4.3(3)
C5 N4 C9 C10 172.63(16)
C5 C6 C7 C8 -2.6(3)
C6 C7 C8 C9 -0.2(3)
C7 C8 C9 N4 3.8(3)
C7 C8 C9 C10 -172.92(18)
C8 C9 C10 C11 -1.8(3)
C8 C9 C10 N12 175.05(18)
C9 N4 C5 C6 1.3(3)
C9 C10 N12 Ni1 16.5(2)
C9 C10 N12 C13 -176.34(16)
C10 N12 C13 C14 -87.8(2)
C10 N12 C13 C30 96.7(2)
C11 C10 N12 Ni1 -166.80(15)
C11 C10 N12 C13 0.3(3)
N12 C13 C14 C15 -175.23(18)
N12 C13 C30 C17 175.04(16)
N12 C13 C30 C21 -5.4(3)
C13 C14 C15 C16 0.5(3)
C14 C13 C30 C17 -0.2(3)
C14 C13 C30 C21 179.33(18)
C14 C15 C16 C17 -1.0(3)
C15 C16 C17 C18 -178.58(19)
C15 C16 C17 C30 1.0(3)
C16 C17 C18 C19 179.77(19)
C16 C17 C30 C13 -0.3(3)
C16 C17 C30 C21 -179.93(17)
C17 C18 C19 C20 0.4(3)
C18 C17 C30 C13 179.22(17)
C18 C17 C30 C21 -0.4(3)
C18 C19 C20 C21 -0.9(3)
C19 C20 C21 C22 -177.96(18)
C19 C20 C21 C30 0.7(3)
C20 C21 C22 C23 83.1(2)
C20 C21 C22 C29 -92.5(2)
C20 C21 C30 C13 -179.61(18)
C20 C21 C30 C17 -0.1(3)
C21 C22 C23 C24 -178.01(18)
C21 C22 C29 C27 176.10(18)
C22 C21 C30 C13 -1.1(3)
C22 C21 C30 C17 178.46(17)
C22 C23 C24 C25 -177.71(19)
C22 C23 C24 C26 1.7(3)
C23 C22 C29 C27 0.6(3)
C23 C24 C26 C27 0.8(3)
C24 C26 C27 C28 175.56(19)
C24 C26 C27 C29 -2.6(3)
C25 C24 C26 C27 -179.74(19)
C26 C27 C29 C22 1.9(3)
C28 C27 C29 C22 -176.30(18)
C29 C22 C23 C24 -2.4(3)
C30 C13 C14 C15 0.2(3)
C30 C17 C18 C19 0.2(3)
C30 C21 C22 C23 -95.5(2)
C30 C21 C22 C29 88.9(2)
