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#$Date: 2016-03-21 07:25:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178564 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/73/4067333.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_4067333
loop_
_publ_author_name
'Champouret, Yohan'
'MacLeod, K. Cory'
'Baisch, Ulrich'
'Patrick, Brian O.'
'Smith, Kevin M.'
'Poli, Rinaldo'
_publ_section_title
;
 Cyclopentadienyl Chromium β-Diketiminate Complexes: Initiators, Ligand
 Steric Effects, and Deactivation Processes in the Controlled Radical
 Polymerization of Vinyl Acetate
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              167
_journal_paper_doi               10.1021/om900869p
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C28 H34 Cr N2'
_chemical_formula_weight         450.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.508(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4341(19)
_cell_length_b                   9.3651(11)
_cell_length_c                   16.498(2)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.69
_cell_volume                     2488.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12389
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+6.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2536
_reflns_number_total             2989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900869p_si_001.cif
_cod_data_source_block           2_ks073
_cod_original_cell_volume        2488.2(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4067333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.36700(15) 0.3677(3) 0.14920(17) 0.0333(6) Uani 1 1 d . . .
H1A H 0.3628 0.3468 0.0903 0.050 Uiso 1 1 calc R . .
H1B H 0.3831 0.4678 0.1599 0.050 Uiso 1 1 calc R . .
H1C H 0.3131 0.3509 0.1644 0.050 Uiso 1 1 calc R . .
C2 C 0.43166(14) 0.2717(2) 0.20001(14) 0.0237(5) Uani 1 1 d . . .
C3 C 0.5000 0.3374(3) 0.2500 0.0256(7) Uani 1 2 d S . .
H3 H 0.5000 0.4389 0.2500 0.031 Uiso 1 2 calc SR . .
C4 C 0.34152(13) 0.0769(2) 0.15200(14) 0.0227(4) Uani 1 1 d . . .
C5 C 0.27777(14) 0.0625(2) 0.19621(14) 0.0237(5) Uani 1 1 d . . .
C6 C 0.20308(14) 0.0011(3) 0.15680(16) 0.0286(5) Uani 1 1 d . . .
H6 H 0.1590 -0.0071 0.1860 0.034 Uiso 1 1 calc R . .
C7 C 0.19154(15) -0.0481(3) 0.07606(16) 0.0320(5) Uani 1 1 d . . .
C8 C 0.25575(16) -0.0314(3) 0.03365(16) 0.0330(5) Uani 1 1 d . . .
H8 H 0.2484 -0.0644 -0.0218 0.040 Uiso 1 1 calc R . .
C9 C 0.33065(15) 0.0324(3) 0.06976(15) 0.0295(5) Uani 1 1 d . . .
C10 C 0.29061(16) 0.1099(3) 0.28484(16) 0.0344(6) Uani 1 1 d . . .
H10A H 0.2396 0.0937 0.3058 0.052 Uiso 1 1 calc R . .
H10B H 0.3044 0.2118 0.2885 0.052 Uiso 1 1 calc R . .
H10C H 0.3362 0.0552 0.3181 0.052 Uiso 1 1 calc R . .
C11 C 0.11054(18) -0.1185(4) 0.0361(2) 0.0479(8) Uani 1 1 d . . .
H11A H 0.0755 -0.1299 0.0772 0.072 Uiso 1 1 calc R . .
H11B H 0.1219 -0.2124 0.0146 0.072 Uiso 1 1 calc R . .
H11C H 0.0818 -0.0587 -0.0095 0.072 Uiso 1 1 calc R . .
C12 C 0.39835(18) 0.0522(4) 0.02170(19) 0.0460(7) Uani 1 1 d . . .
H12A H 0.3816 0.0085 -0.0331 0.069 Uiso 1 1 calc R . .
H12B H 0.4494 0.0066 0.0513 0.069 Uiso 1 1 calc R . .
H12C H 0.4083 0.1544 0.0155 0.069 Uiso 1 1 calc R . .
C13 C 0.4299(6) -0.2304(13) 0.2033(6) 0.024(4) Uiso 0.228(10) 1 d PG A 1
H13 H 0.3818 -0.2294 0.1604 0.029 Uiso 0.228(10) 1 calc PR A 1
C14 C 0.4308(8) -0.2222(12) 0.2895(8) 0.031(3) Uiso 0.228(10) 1 d PG A 1
H14 H 0.3836 -0.2147 0.3142 0.037 Uiso 0.228(10) 1 calc PR A 1
C15 C 0.5149(10) -0.2271(9) 0.3320(6) 0.021(3) Uiso 0.228(10) 1 d PG A 1
H15 H 0.5337 -0.2235 0.3903 0.026 Uiso 0.228(10) 1 calc PR A 1
C16 C 0.5659(5) -0.2384(9) 0.2722(11) 0.016(3) Uiso 0.228(10) 1 d PG A 1
H16 H 0.6248 -0.2436 0.2835 0.019 Uiso 0.228(10) 1 calc PR A 1
C17 C 0.5133(8) -0.2405(9) 0.1927(7) 0.017(3) Uiso 0.228(10) 1 d PG . 1
H17 H 0.5309 -0.2473 0.1413 0.021 Uiso 0.228(10) 1 calc PR A 1
N1 N 0.42039(11) 0.1309(2) 0.19517(12) 0.0227(4) Uani 1 1 d . A .
Cr1 Cr 0.5000 -0.01907(5) 0.2500 0.02645(17) Uani 1 2 d S . .
C13B C 0.4368(4) -0.2342(12) 0.1928(7) 0.025(3) Uiso 0.272(10) 1 d PG A 2
H13B H 0.3832 -0.2345 0.1580 0.030 Uiso 0.272(10) 1 calc PR A 2
C14B C 0.4540(7) -0.2400(8) 0.2805(7) 0.025(2) Uiso 0.272(10) 1 d PG A 2
H14B H 0.4139 -0.2449 0.3148 0.030 Uiso 0.272(10) 1 calc PR A 2
C15B C 0.5415(8) -0.2372(8) 0.3081(6) 0.020(2) Uiso 0.272(10) 1 d PG A 2
H15B H 0.5703 -0.2399 0.3641 0.025 Uiso 0.272(10) 1 calc PR A 2
C16B C 0.5784(4) -0.2296(8) 0.2374(10) 0.021(2) Uiso 0.272(10) 1 d PG A 2
H16B H 0.6362 -0.2264 0.2377 0.025 Uiso 0.272(10) 1 calc PR A 2
C17B C 0.5137(7) -0.2278(11) 0.1661(6) 0.033(3) Uiso 0.272(10) 1 d PG A 2
H17B H 0.5206 -0.2231 0.1104 0.039 Uiso 0.272(10) 1 calc PR A 2
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'
Cr Cr 0.3209 0.6236 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 123.9(2) . .
N1 C2 C1 118.8(2) . .
C3 C2 C1 117.3(2) . .
C2 C3 C2 127.7(3) . 2_655
C2 C3 H3 116.1 . .
C2 C3 H3 116.1 2_655 .
C9 C4 C5 121.0(2) . .
C9 C4 N1 120.9(2) . .
C5 C4 N1 118.1(2) . .
C6 C5 C4 118.6(2) . .
C6 C5 C10 121.0(2) . .
C4 C5 C10 120.3(2) . .
C7 C6 C5 121.6(2) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C8 C7 C6 118.4(2) . .
C8 C7 C11 121.4(3) . .
C6 C7 C11 120.2(2) . .
C7 C8 C9 122.0(2) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C8 C9 C4 118.4(2) . .
C8 C9 C12 120.8(2) . .
C4 C9 C12 120.8(2) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C17 108.0 . .
C14 C13 Cr1 73.6(4) . .
C17 C13 Cr1 70.9(3) . .
C14 C13 H13 126.0 . .
C17 C13 H13 126.0 . .
Cr1 C13 H13 121.2 . .
C15 C14 C13 108.0 . .
C15 C14 Cr1 71.9(4) . .
C13 C14 Cr1 71.3(4) . .
C15 C14 H14 126.0 . .
C13 C14 H14 126.0 . .
Cr1 C14 H14 122.4 . .
C14 C15 C16 108.0 . .
C14 C15 Cr1 73.1(4) . .
C16 C15 Cr1 70.8(3) . .
C14 C15 H15 126.0 . .
C16 C15 H15 126.0 . .
Cr1 C15 H15 121.8 . .
C17 C16 C15 108.0 . .
C17 C16 Cr1 71.8(4) . .
C15 C16 Cr1 73.9(3) . .
C17 C16 H16 126.0 . .
C15 C16 H16 126.0 . .
Cr1 C16 H16 120.2 . .
C16 C17 C13 108.0 . .
C16 C17 C17 48.8(7) . 2_655
C13 C17 C17 59.4(7) . 2_655
C16 C17 Cr1 72.5(4) . .
C13 C17 Cr1 73.6(4) . .
C17 C17 Cr1 64.0(3) 2_655 .
C16 C17 H17 126.0 . .
C13 C17 H17 126.0 . .
C17 C17 H17 173.5 2_655 .
Cr1 C17 H17 119.8 . .
C2 N1 C4 118.54(18) . .
C2 N1 Cr1 126.53(16) . .
C4 N1 Cr1 114.75(14) . .
N1 Cr1 N1 91.22(11) 2_655 .
N1 Cr1 C14B 138.2(3) 2_655 .
N1 Cr1 C14B 121.1(3) . .
N1 Cr1 C14B 121.08(18) 2_655 2_655
N1 Cr1 C14B 138.2(3) . 2_655
C14B Cr1 C14B 51.1(4) . 2_655
N1 Cr1 C15B 157.07(19) 2_655 2_655
N1 Cr1 C15B 108.71(17) . 2_655
C14B Cr1 C15B 37.6(5) . 2_655
C14B Cr1 C15B 36.00(12) 2_655 2_655
N1 Cr1 C15B 108.7(2) 2_655 .
N1 Cr1 C15B 157.1(3) . .
C14B Cr1 C15B 36.00(9) . .
C14B Cr1 C15B 37.6(6) 2_655 .
C15B Cr1 C15B 54.9(3) 2_655 .
N1 Cr1 C17 135.0(3) 2_655 .
N1 Cr1 C17 123.4(3) . .
C14B Cr1 C17 48.8(2) . .
C14B Cr1 C17 15.6(5) 2_655 .
C15B Cr1 C17 22.5(4) 2_655 .
C15B Cr1 C17 47.8(3) . .
N1 Cr1 C17 123.4(2) 2_655 2_655
N1 Cr1 C17 135.0(3) . 2_655
C14B Cr1 C17 15.6(5) . 2_655
C14B Cr1 C17 48.83(18) 2_655 2_655
C15B Cr1 C17 47.8(3) 2_655 2_655
C15B Cr1 C17 22.5(6) . 2_655
C17 Cr1 C17 52.0(5) . 2_655
N1 Cr1 C16 159.0(2) 2_655 2_655
N1 Cr1 C16 107.88(19) . 2_655
C14B Cr1 C16 21.7(4) . 2_655
C14B Cr1 C16 47.9(3) 2_655 2_655
C15B Cr1 C16 19.4(3) 2_655 2_655
C15B Cr1 C16 50.9(3) . 2_655
C17 Cr1 C16 38.5(5) . 2_655
C17 Cr1 C16 35.77(14) 2_655 2_655
N1 Cr1 C16 107.9(2) 2_655 .
N1 Cr1 C16 159.0(3) . .
C14B Cr1 C16 47.9(2) . .
C14B Cr1 C16 21.7(6) 2_655 .
C15B Cr1 C16 50.9(3) 2_655 .
C15B Cr1 C16 19.40(19) . .
C17 Cr1 C16 35.77(10) . .
C17 Cr1 C16 38.5(7) 2_655 .
C16 Cr1 C16 55.1(3) 2_655 .
N1 Cr1 C13 166.7(2) 2_655 .
N1 Cr1 C13 102.1(2) . .
C14B Cr1 C13 31.5(3) . .
C14B Cr1 C13 47.7(3) 2_655 .
C15B Cr1 C13 13.4(5) 2_655 .
C15B Cr1 C13 58.2(3) . .
C17 Cr1 C13 35.56(14) . .
C17 Cr1 C13 45.1(4) 2_655 .
C16 Cr1 C13 9.9(5) 2_655 .
C16 Cr1 C13 59.10(14) . .
N1 Cr1 C13 102.1(2) 2_655 2_655
N1 Cr1 C13 166.7(2) . 2_655
C14B Cr1 C13 47.7(3) . 2_655
C14B Cr1 C13 31.5(4) 2_655 2_655
C15B Cr1 C13 58.2(2) 2_655 2_655
C15B Cr1 C13 13.4(5) . 2_655
C17 Cr1 C13 45.1(4) . 2_655
C17 Cr1 C13 35.6(5) 2_655 2_655
C16 Cr1 C13 59.1(3) 2_655 2_655
C16 Cr1 C13 9.9(5) . 2_655
C13 Cr1 C13 64.6(4) . 2_655
C14B C13B C17B 108.0 . .
C14B C13B Cr1 69.2(3) . .
C17B C13B Cr1 75.0(3) . .
C14B C13B H13B 126.0 . .
C17B C13B H13B 126.0 . .
Cr1 C13B H13B 121.5 . .
C13B C14B C15B 108.0 . .
C13B C14B Cr1 75.4(4) . .
C15B C14B Cr1 72.3(4) . .
C13B C14B H14B 126.0 . .
C15B C14B H14B 126.0 . .
Cr1 C14B H14B 118.2 . .
C16B C15B C14B 108.0 . .
C16B C15B Cr1 75.7(3) . .
C14B C15B Cr1 71.7(4) . .
C16B C15B H15B 126.0 . .
C14B C15B H15B 126.0 . .
Cr1 C15B H15B 118.5 . .
C15B C16B C17B 108.0 . .
C15B C16B Cr1 69.1(3) . .
C17B C16B Cr1 74.6(4) . .
C15B C16B H16B 126.0 . .
C17B C16B H16B 126.0 . .
Cr1 C16B H16B 122.0 . .
C16B C17B C13B 108.0 . .
C16B C17B Cr1 71.2(3) . .
C13B C17B Cr1 70.7(3) . .
C16B C17B H17B 126.0 . .
C13B C17B H17B 126.0 . .
Cr1 C17B H17B 123.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.512(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N1 1.332(3) .
C2 C3 1.397(3) .
C3 C2 1.397(3) 2_655
C3 H3 0.9500 .
C4 C9 1.396(3) .
C4 C5 1.397(3) .
C4 N1 1.440(3) .
C5 C6 1.393(3) .
C5 C10 1.502(3) .
C6 C7 1.386(4) .
C6 H6 0.9500 .
C7 C8 1.386(4) .
C7 C11 1.514(3) .
C8 C9 1.391(4) .
C8 H8 0.9500 .
C9 C12 1.501(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.4200 .
C13 C17 1.4200 .
C13 Cr1 2.342(11) .
C13 H13 0.9500 .
C14 C15 1.4200 .
C14 Cr1 2.372(10) .
C14 H14 0.9500 .
C15 C16 1.4200 .
C15 Cr1 2.357(9) .
C15 H15 0.9500 .
C16 C17 1.4200 .
C16 Cr1 2.316(8) .
C16 H16 0.9500 .
C17 C17 2.02(2) 2_655
C17 Cr1 2.307(9) .
C17 H17 0.9500 .
N1 Cr1 2.0074(18) .
Cr1 N1 2.0074(18) 2_655
Cr1 C14B 2.293(7) .
Cr1 C14B 2.293(8) 2_655
Cr1 C15B 2.301(9) 2_655
Cr1 C15B 2.301(7) .
Cr1 C17 2.307(9) 2_655
Cr1 C16 2.316(11) 2_655
Cr1 C13 2.342(11) 2_655
C13B C14B 1.4200 .
C13B C17B 1.4200 .
C13B H13B 0.9500 .
C14B C15B 1.4200 .
C14B H14B 0.9500 .
C15B C16B 1.4200 .
C15B H15B 0.9500 .
C16B C17B 1.4200 .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 C2 2.55(17) . 2_655
C1 C2 C3 C2 -177.8(2) . 2_655
C9 C4 C5 C6 0.7(3) . .
N1 C4 C5 C6 -175.58(19) . .
C9 C4 C5 C10 179.6(2) . .
N1 C4 C5 C10 3.3(3) . .
C4 C5 C6 C7 1.4(3) . .
C10 C5 C6 C7 -177.5(2) . .
C5 C6 C7 C8 -1.9(4) . .
C5 C6 C7 C11 178.0(2) . .
C6 C7 C8 C9 0.3(4) . .
C11 C7 C8 C9 -179.6(3) . .
C7 C8 C9 C4 1.7(4) . .
C7 C8 C9 C12 -178.6(3) . .
C5 C4 C9 C8 -2.2(4) . .
N1 C4 C9 C8 174.0(2) . .
C5 C4 C9 C12 178.1(2) . .
N1 C4 C9 C12 -5.8(4) . .
C17 C13 C14 C15 0.0 . .
Cr1 C13 C14 C15 -63.0(3) . .
C17 C13 C14 Cr1 63.0(3) . .
C13 C14 C15 C16 0.0 . .
Cr1 C14 C15 C16 -62.6(3) . .
C13 C14 C15 Cr1 62.6(3) . .
C14 C15 C16 C17 0.0 . .
Cr1 C15 C16 C17 -64.1(4) . .
C14 C15 C16 Cr1 64.1(4) . .
C15 C16 C17 C13 0.0 . .
Cr1 C16 C17 C13 -65.5(4) . .
C15 C16 C17 C17 -4.9 . 2_655
Cr1 C16 C17 C17 -70.4(4) . 2_655
C15 C16 C17 Cr1 65.5(4) . .
C14 C13 C17 C16 0.0 . .
Cr1 C13 C17 C16 64.8(4) . .
C14 C13 C17 C17 4.31(6) . 2_655
Cr1 C13 C17 C17 69.1(4) . 2_655
C14 C13 C17 Cr1 -64.8(4) . .
C3 C2 N1 C4 170.17(18) . .
C1 C2 N1 C4 -9.4(3) . .
C3 C2 N1 Cr1 -4.7(3) . .
C1 C2 N1 Cr1 175.65(16) . .
C9 C4 N1 C2 97.5(3) . .
C5 C4 N1 C2 -86.3(3) . .
C9 C4 N1 Cr1 -87.0(2) . .
C5 C4 N1 Cr1 89.2(2) . .
C2 N1 Cr1 N1 2.30(15) . 2_655
C4 N1 Cr1 N1 -172.77(19) . 2_655
C2 N1 Cr1 C14B 154.4(3) . .
C4 N1 Cr1 C14B -20.6(3) . .
C2 N1 Cr1 C14B -140.8(3) . 2_655
C4 N1 Cr1 C14B 44.2(3) . 2_655
C2 N1 Cr1 C15B -166.2(3) . 2_655
C4 N1 Cr1 C15B 18.8(3) . 2_655
C2 N1 Cr1 C15B 153.2(8) . .
C4 N1 Cr1 C15B -21.8(8) . .
C2 N1 Cr1 C17 -147.1(4) . .
C4 N1 Cr1 C17 37.8(4) . .
C2 N1 Cr1 C17 145.4(3) . 2_655
C4 N1 Cr1 C17 -29.7(3) . 2_655
C2 N1 Cr1 C16 173.4(4) . 2_655
C4 N1 Cr1 C16 -1.7(4) . 2_655
C2 N1 Cr1 C16 -153.5(11) . .
C4 N1 Cr1 C16 31.5(11) . .
C2 N1 Cr1 C13 -178.3(4) . .
C4 N1 Cr1 C13 6.6(4) . .
C2 N1 Cr1 C13 -175.1(15) . 2_655
C4 N1 Cr1 C13 9.8(15) . 2_655
C16 C17 Cr1 N1 49.9(5) . 2_655
C13 C17 Cr1 N1 165.4(5) . 2_655
C17 C17 Cr1 N1 102.0(5) 2_655 2_655
C16 C17 Cr1 N1 -176.1(6) . .
C13 C17 Cr1 N1 -60.6(5) . .
C17 C17 Cr1 N1 -124.0(3) 2_655 .
C16 C17 Cr1 C14B -71.9(4) . .
C13 C17 Cr1 C14B 43.6(4) . .
C17 C17 Cr1 C14B -19.8(7) 2_655 .
C16 C17 Cr1 C14B 19.8(19) . 2_655
C13 C17 Cr1 C14B 135.3(18) . 2_655
C17 C17 Cr1 C14B 71.9(14) 2_655 2_655
C16 C17 Cr1 C15B -122.1(9) . 2_655
C13 C17 Cr1 C15B -6.6(9) . 2_655
C17 C17 Cr1 C15B -70.0(11) 2_655 2_655
C16 C17 Cr1 C15B -23.1(3) . .
C13 C17 Cr1 C15B 92.5(3) . .
C17 C17 Cr1 C15B 29.0(7) 2_655 .
C16 C17 Cr1 C17 -52.1(8) . 2_655
C13 C17 Cr1 C17 63.4(7) . 2_655
C16 C17 Cr1 C16 -99.8(6) . 2_655
C13 C17 Cr1 C16 15.7(6) . 2_655
C17 C17 Cr1 C16 -47.7(6) 2_655 2_655
C13 C17 Cr1 C16 115.54(17) . .
C17 C17 Cr1 C16 52.1(8) 2_655 .
C16 C17 Cr1 C13 -115.54(17) . .
C17 C17 Cr1 C13 -63.4(7) 2_655 .
C16 C17 Cr1 C13 -4.9(7) . 2_655
C13 C17 Cr1 C13 110.6(6) . 2_655
C17 C17 Cr1 C13 47.2(6) 2_655 2_655
C17 C16 Cr1 N1 -145.4(5) . 2_655
C15 C16 Cr1 N1 98.9(5) . 2_655
C17 C16 Cr1 N1 9.1(15) . .
C15 C16 Cr1 N1 -106.6(15) . .
C17 C16 Cr1 C14B 74.7(4) . .
C15 C16 Cr1 C14B -41.0(4) . .
C17 C16 Cr1 C14B -14.3(9) . 2_655
C15 C16 Cr1 C14B -130.0(9) . 2_655
C17 C16 Cr1 C15B 24.7(6) . 2_655
C15 C16 Cr1 C15B -91.0(6) . 2_655
C17 C16 Cr1 C15B 119.0(9) . .
C15 C16 Cr1 C15B 3.3(9) . .
C15 C16 Cr1 C17 -115.7(2) . .
C17 C16 Cr1 C17 93.1(6) . 2_655
C15 C16 Cr1 C17 -22.6(6) . 2_655
C17 C16 Cr1 C16 48.5(7) . 2_655
C15 C16 Cr1 C16 -67.2(7) . 2_655
C17 C16 Cr1 C13 37.70(14) . .
C15 C16 Cr1 C13 -78.02(19) . .
C17 C16 Cr1 C13 159(3) . 2_655
C15 C16 Cr1 C13 44(3) . 2_655
C14 C13 Cr1 N1 65.6(18) . 2_655
C17 C13 Cr1 N1 -50.7(18) . 2_655
C14 C13 Cr1 N1 -111.8(5) . .
C17 C13 Cr1 N1 132.0(5) . .
C14 C13 Cr1 C14B 19.6(4) . .
C17 C13 Cr1 C14B -96.7(5) . .
C14 C13 Cr1 C14B 101.5(8) . 2_655
C17 C13 Cr1 C14B -14.8(8) . 2_655
C14 C13 Cr1 C15B 127.2(13) . 2_655
C17 C13 Cr1 C15B 10.9(13) . 2_655
C14 C13 Cr1 C15B 55.6(2) . .
C17 C13 Cr1 C15B -60.7(2) . .
C14 C13 Cr1 C17 116.27(19) . .
C14 C13 Cr1 C17 32.0(9) . 2_655
C17 C13 Cr1 C17 -84.3(10) . 2_655
C14 C13 Cr1 C16 15(2) . 2_655
C17 C13 Cr1 C16 -101(2) . 2_655
C14 C13 Cr1 C16 78.3(2) . .
C17 C13 Cr1 C16 -37.93(13) . .
C14 C13 Cr1 C13 69.0(5) . 2_655
C17 C13 Cr1 C13 -47.2(5) . 2_655
N1 Cr1 C13B C14B 73.3(15) 2_655 .
N1 Cr1 C13B C14B -126.6(5) . .
C14B Cr1 C13B C14B 83.7(8) 2_655 .
C15B Cr1 C13B C14B 99(3) 2_655 .
C15B Cr1 C13B C14B 38.61(11) . .
C17 Cr1 C13B C14B 97.6(5) . .
C17 Cr1 C13B C14B 13.9(9) 2_655 .
C16 Cr1 C13B C14B -13.8(11) 2_655 .
C16 Cr1 C13B C14B 61.4(2) . .
C13 Cr1 C13B C14B -43(4) . .
C13 Cr1 C13B C14B 52.8(5) 2_655 .
N1 Cr1 C13B C17B -43.1(15) 2_655 .
N1 Cr1 C13B C17B 117.0(5) . .
C14B Cr1 C13B C17B -116.36(17) . .
C14B Cr1 C13B C17B -32.7(8) 2_655 .
C15B Cr1 C13B C17B -17(3) 2_655 .
C15B Cr1 C13B C17B -77.75(18) . .
C17 Cr1 C13B C17B -18.8(5) . .
C17 Cr1 C13B C17B -102.5(8) 2_655 .
C16 Cr1 C13B C17B -130.2(12) 2_655 .
C16 Cr1 C13B C17B -54.9(3) . .
C13 Cr1 C13B C17B -159(4) . .
C13 Cr1 C13B C17B -63.6(5) 2_655 .
C17B C13B C14B C15B 0.0 . .
Cr1 C13B C14B C15B -65.5(3) . .
C17B C13B C14B Cr1 65.5(3) . .
N1 Cr1 C14B C13B -158.5(5) 2_655 .
N1 Cr1 C14B C13B 66.1(5) . .
C14B Cr1 C14B C13B -63.2(7) 2_655 .
C15B Cr1 C14B C13B -14.2(5) 2_655 .
C15B Cr1 C14B C13B -114.71(13) . .
C17 Cr1 C14B C13B -43.0(4) . .
C17 Cr1 C14B C13B -138(2) 2_655 .
C16 Cr1 C14B C13B 9.2(9) 2_655 .
C16 Cr1 C14B C13B -91.5(4) . .
C13 Cr1 C14B C13B 7.1(6) . .
C13 Cr1 C14B C13B -104.8(5) 2_655 .
N1 Cr1 C14B C15B -43.8(4) 2_655 .
N1 Cr1 C14B C15B -179.2(5) . .
C14B Cr1 C14B C15B 51.5(7) 2_655 .
C15B Cr1 C14B C15B 100.5(5) 2_655 .
C17 Cr1 C14B C15B 71.7(4) . .
C17 Cr1 C14B C15B -24(2) 2_655 .
C16 Cr1 C14B C15B 123.9(9) 2_655 .
C16 Cr1 C14B C15B 23.2(4) . .
C13 Cr1 C14B C15B 121.8(6) . .
C13 Cr1 C14B C15B 9.9(6) 2_655 .
C13B C14B C15B C16B 0.0 . .
Cr1 C14B C15B C16B -67.6(3) . .
C13B C14B C15B Cr1 67.6(3) . .
N1 Cr1 C15B C16B -94.2(4) 2_655 .
N1 Cr1 C15B C16B 116.6(11) . .
C14B Cr1 C15B C16B 114.85(17) . .
C14B Cr1 C15B C16B 22.7(5) 2_655 .
C15B Cr1 C15B C16B 67.7(6) 2_655 .
C17 Cr1 C15B C16B 40.2(4) . .
C17 Cr1 C15B C16B 131.2(8) 2_655 .
C16 Cr1 C15B C16B 91.6(6) 2_655 .
C16 Cr1 C15B C16B -3.4(9) . .
C13 Cr1 C15B C16B 83.3(4) . .
C13 Cr1 C15B C16B -32.1(13) 2_655 .
N1 Cr1 C15B C14B 150.9(4) 2_655 .
N1 Cr1 C15B C14B 1.8(11) . .
C14B Cr1 C15B C14B -92.1(5) 2_655 .
C15B Cr1 C15B C14B -47.1(6) 2_655 .
C17 Cr1 C15B C14B -74.7(4) . .
C17 Cr1 C15B C14B 16.4(9) 2_655 .
C16 Cr1 C15B C14B -23.3(6) 2_655 .
C16 Cr1 C15B C14B -118.3(9) . .
C13 Cr1 C15B C14B -31.5(4) . .
C13 Cr1 C15B C14B -146.9(12) 2_655 .
C14B C15B C16B C17B 0.0 . .
Cr1 C15B C16B C17B -64.9(4) . .
C14B C15B C16B Cr1 64.9(4) . .
N1 Cr1 C16B C15B 97.7(4) 2_655 .
N1 Cr1 C16B C15B -138.1(7) . .
C14B Cr1 C16B C15B -38.60(12) . .
C14B Cr1 C16B C15B -91(2) 2_655 .
C15B Cr1 C16B C15B -84.1(6) 2_655 .
C17 Cr1 C16B C15B -99.0(5) . .
C17 Cr1 C16B C15B -21.3(5) 2_655 .
C16 Cr1 C16B C15B -63.8(5) 2_655 .
C16 Cr1 C16B C15B 4.2(10) . .
C13 Cr1 C16B C15B -75.2(4) . .
C13 Cr1 C16B C15B 17.1(6) 2_655 .
N1 Cr1 C16B C17B -145.6(4) 2_655 .
N1 Cr1 C16B C17B -21.5(7) . .
C14B Cr1 C16B C17B 78.1(2) . .
C14B Cr1 C16B C17B 26(2) 2_655 .
C15B Cr1 C16B C17B 32.6(6) 2_655 .
C15B Cr1 C16B C17B 116.65(17) . .
C17 Cr1 C16B C17B 17.6(5) . .
C17 Cr1 C16B C17B 95.4(5) 2_655 .
C16 Cr1 C16B C17B 52.8(5) 2_655 .
C16 Cr1 C16B C17B 120.8(10) . .
C13 Cr1 C16B C17B 41.5(4) . .
C13 Cr1 C16B C17B 133.8(6) 2_655 .
C15B C16B C17B C13B 0.0 . .
Cr1 C16B C17B C13B -61.4(3) . .
C15B C16B C17B Cr1 61.4(3) . .
C14B C13B C17B C16B 0.0 . .
Cr1 C13B C17B C16B 61.7(3) . .
C14B C13B C17B Cr1 -61.7(3) . .
N1 Cr1 C17B C16B 48.3(4) 2_655 .
N1 Cr1 C17B C16B 167.8(5) . .
C14B Cr1 C17B C16B -80.1(2) . .
C14B Cr1 C17B C16B -15.5(10) 2_655 .
C15B Cr1 C17B C16B -111.9(7) 2_655 .
C15B Cr1 C17B C16B -37.40(14) . .
C17 Cr1 C17B C16B -52.9(18) . .
C17 Cr1 C17B C16B -62.9(7) 2_655 .
C16 Cr1 C17B C16B -102.2(5) 2_655 .
C16 Cr1 C17B C16B -19.7(3) . .
C13 Cr1 C17B C16B -114.7(6) . .
C13 Cr1 C17B C16B -21.9(5) 2_655 .
N1 Cr1 C17B C13B 166.0(4) 2_655 .
N1 Cr1 C17B C13B -74.5(4) . .
C14B Cr1 C17B C13B 37.65(14) . .
C14B Cr1 C17B C13B 102.2(9) 2_655 .
C15B Cr1 C17B C13B 5.9(7) 2_655 .
C15B Cr1 C17B C13B 80.36(17) . .
C17 Cr1 C17B C13B 64.9(18) . .
C17 Cr1 C17B C13B 54.9(6) 2_655 .
C16 Cr1 C17B C13B 15.6(5) 2_655 .
C16 Cr1 C17B C13B 98.1(3) . .
C13 Cr1 C17B C13B 3.1(5) . .
C13 Cr1 C17B C13B 95.8(5) 2_655 .
