#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:51:11 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/95/4129592.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_4129592
loop_
_publ_author_name
'Chen, Chi'
'Hecht, Maxwell B.'
'Kavara, Aydin'
'Brennessel, William W.'
'Mercado, Brandon Q.'
'Weix, Daniel J.'
'Holland, Patrick L.'
_publ_section_title
;
 Rapid, Regioconvergent, Solvent-Free Alkene Hydrosilylation with a Cobalt
 Catalyst.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13244
_journal_page_last               13247
_journal_paper_doi               10.1021/jacs.5b08611
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C50 H66 Co2 N4'
_chemical_formula_sum            'C50 H66 Co2 N4'
_chemical_formula_weight         840.92
_chemical_name_common            holcc07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.952(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.021(4)
_cell_length_b                   11.662(4)
_cell_length_c                   14.060(5)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.19
_cell_volume                     2132.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.105
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0655
_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)+(0.0299P)²+7.2392P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3196
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b08611_si_001.cif
_cod_data_source_block           holcc07
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129592
_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_min   0.841
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.64126(4) 0.06913(6) 0.44765(4) 0.02960(18) Uani 1 1 d . .
N11 N 0.5184(2) 0.0488(3) 0.3613(2) 0.0287(9) Uani 1 1 d . .
N21 N 0.7182(2) 0.1514(4) 0.3456(2) 0.0293(8) Uani 1 1 d . .
C11 C 0.4138(3) 0.0442(5) 0.2082(3) 0.0442(14) Uani 1 1 d . .
H11A H 0.3535 0.0592 0.2453 0.066 Uiso 1 1 calc R U
H11B H 0.4147 -0.0368 0.1898 0.066 Uiso 1 1 calc R U
H11C H 0.4105 0.0922 0.1509 0.066 Uiso 1 1 calc R U
C21 C 0.5112(3) 0.0724(5) 0.2684(3) 0.0336(11) Uani 1 1 d . .
C31 C 0.5894(3) 0.1249(5) 0.2195(3) 0.0344(11) Uani 1 1 d . .
H31A H 0.5763 0.1338 0.1528 0.041 Uiso 1 1 calc R U
C41 C 0.6840(3) 0.1656(4) 0.2559(3) 0.0325(11) Uani 1 1 d . .
C51 C 0.7486(3) 0.2304(4) 0.1874(3) 0.0333(11) Uani 1 1 d . .
H51A H 0.7638 0.3072 0.2128 0.050 Uiso 1 1 calc R U
H51B H 0.7107 0.2372 0.1256 0.050 Uiso 1 1 calc R U
H51C H 0.8130 0.1890 0.1795 0.050 Uiso 1 1 calc R U
C12 C 0.4251(3) 0.0074(4) 0.3996(3) 0.0285(10) Uani 1 1 d . .
C22 C 0.3576(3) 0.0885(5) 0.4380(3) 0.0345(12) Uani 1 1 d . .
C32 C 0.2613(3) 0.0487(5) 0.4673(3) 0.0415(14) Uani 1 1 d . .
H32A H 0.2167 0.0999 0.4976 0.050 Uiso 1 1 calc R U
C42 C 0.2315(3) -0.0641(6) 0.4521(3) 0.0443(14) Uani 1 1 d . .
H42A H 0.1632 -0.0867 0.4636 0.053 Uiso 1 1 calc R U
C52 C 0.3010(3) -0.1453(5) 0.4199(3) 0.0376(12) Uani 1 1 d . .
H52A H 0.2815 -0.2235 0.4139 0.045 Uiso 1 1 calc R U
C62 C 0.4009(3) -0.1096(5) 0.3963(3) 0.0337(11) Uani 1 1 d . .
C72 C 0.3796(3) 0.2133(5) 0.4394(3) 0.0393(12) Uani 1 1 d . .
H72A H 0.4550 0.2249 0.4409 0.047 Uiso 1 1 calc R U
H72B H 0.3540 0.2467 0.4984 0.047 Uiso 1 1 calc R U
C82 C 0.3302(4) 0.2776(6) 0.3530(3) 0.0529(15) Uani 1 1 d . .
H82A H 0.3427 0.3600 0.3604 0.079 Uiso 1 1 calc R U
H82B H 0.2559 0.2632 0.3489 0.079 Uiso 1 1 calc R U
H82C H 0.3604 0.2504 0.2947 0.079 Uiso 1 1 calc R U
C92 C 0.4744(3) -0.1944(5) 0.3542(3) 0.0366(12) Uani 1 1 d . .
H92A H 0.4763 -0.1789 0.2851 0.044 Uiso 1 1 calc R U
H92B H 0.5443 -0.1795 0.3828 0.044 Uiso 1 1 calc R U
C102 C 0.4508(4) -0.3192(5) 0.3672(4) 0.0467(13) Uani 1 1 d . .
H10A H 0.5060 -0.3656 0.3422 0.070 Uiso 1 1 calc R U
H10B H 0.3856 -0.3378 0.3327 0.070 Uiso 1 1 calc R U
H10C H 0.4452 -0.3356 0.4351 0.070 Uiso 1 1 calc R U
C13 C 0.8173(3) 0.1991(5) 0.3714(3) 0.0321(11) Uani 1 1 d . .
C23 C 0.9048(3) 0.1304(5) 0.3623(3) 0.0343(11) Uani 1 1 d . .
C33 C 1.0000(3) 0.1740(5) 0.3943(3) 0.0386(12) Uani 1 1 d . .
H33A H 1.0599 0.1285 0.3892 0.046 Uiso 1 1 calc R U
C43 C 1.0083(3) 0.2818(6) 0.4329(3) 0.0470(15) Uani 1 1 d . .
H43A H 1.0738 0.3104 0.4542 0.056 Uiso 1 1 calc R U
C53 C 0.9216(3) 0.3490(5) 0.4411(3) 0.0404(12) Uani 1 1 d . .
H53A H 0.9283 0.4237 0.4677 0.048 Uiso 1 1 calc R U
C63 C 0.8244(3) 0.3085(5) 0.4106(3) 0.0344(11) Uani 1 1 d . .
C73 C 0.8922(3) 0.0127(4) 0.3189(3) 0.0345(11) Uani 1 1 d . .
H73A H 0.8729 0.0223 0.2503 0.041 Uiso 1 1 calc R U
H73B H 0.8337 -0.0253 0.3484 0.041 Uiso 1 1 calc R U
C83 C 0.9835(4) -0.0673(5) 0.3276(4) 0.0547(14) Uani 1 1 d . .
H83A H 0.9652 -0.1409 0.2977 0.082 Uiso 1 1 calc R U
H83B H 1.0031 -0.0795 0.3951 0.082 Uiso 1 1 calc R U
H83C H 1.0414 -0.0333 0.2958 0.082 Uiso 1 1 calc R U
C93 C 0.7284(3) 0.3811(5) 0.4147(3) 0.0375(11) Uani 1 1 d . .
H93A H 0.7100 0.4092 0.3496 0.045 Uiso 1 1 calc R U
H93B H 0.6716 0.3310 0.4339 0.045 Uiso 1 1 calc R U
C103 C 0.7342(4) 0.4827(5) 0.4807(3) 0.0451(13) Uani 1 1 d . .
H10D H 0.6669 0.5205 0.4802 0.068 Uiso 1 1 calc R U
H10E H 0.7857 0.5370 0.4594 0.068 Uiso 1 1 calc R U
H10F H 0.7537 0.4569 0.5454 0.068 Uiso 1 1 calc R U
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'
Co Co 0.3494 0.9721 '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
N11 Co1 N21 92.05(13) . .
N11 Co1 C42 170.9(2) . 3_656
N21 Co1 C42 94.93(16) . 3_656
N11 Co1 C52 144.54(15) . 3_656
N21 Co1 C52 104.61(16) . 3_656
C42 Co1 C52 38.17(19) 3_656 3_656
N11 Co1 C32 133.73(19) . 3_656
N21 Co1 C32 112.94(15) . 3_656
C42 Co1 C32 37.5(2) 3_656 3_656
C52 Co1 C32 67.7(2) 3_656 3_656
N11 Co1 C62 112.33(13) . 3_656
N21 Co1 C62 135.70(17) . 3_656
C42 Co1 C62 66.09(15) 3_656 3_656
C52 Co1 C62 36.55(14) 3_656 3_656
C32 Co1 C62 76.76(16) 3_656 3_656
N11 Co1 C22 106.97(15) . 3_656
N21 Co1 C22 146.48(14) . 3_656
C42 Co1 C22 64.10(18) 3_656 3_656
C52 Co1 C22 75.65(18) 3_656 3_656
C32 Co1 C22 35.15(15) 3_656 3_656
C62 Co1 C22 61.82(17) 3_656 3_656
N11 Co1 C12 100.35(13) . 3_656
N21 Co1 C12 166.46(14) . 3_656
C42 Co1 C12 73.35(15) 3_656 3_656
C52 Co1 C12 61.99(16) 3_656 3_656
C32 Co1 C12 61.66(14) 3_656 3_656
C62 Co1 C12 33.25(16) 3_656 3_656
C22 Co1 C12 33.14(14) 3_656 3_656
C21 N11 C12 114.7(3) . .
C21 N11 Co1 126.3(3) . .
C12 N11 Co1 119.0(2) . .
C41 N21 C13 116.5(3) . .
C41 N21 Co1 125.2(3) . .
C13 N21 Co1 118.3(2) . .
C21 C11 H11A 109.5 . .
C21 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C21 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N11 C21 C31 123.8(4) . .
N11 C21 C11 120.9(4) . .
C31 C21 C11 115.3(4) . .
C41 C31 C21 128.4(4) . .
C41 C31 H31A 115.8 . .
C21 C31 H31A 115.8 . .
N21 C41 C31 123.6(4) . .
N21 C41 C51 119.8(4) . .
C31 C41 C51 116.5(4) . .
C41 C51 H51A 109.5 . .
C41 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C41 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C62 C12 C22 121.4(4) . .
C62 C12 N11 120.5(4) . .
C22 C12 N11 118.1(4) . .
C12 C22 C32 117.8(5) . .
C12 C22 C72 122.5(4) . .
C32 C22 C72 119.4(4) . .
C12 C22 Co1 76.4(3) . 3_656
C32 C22 Co1 62.5(3) . 3_656
C72 C22 Co1 137.4(3) . 3_656
C42 C32 C22 120.7(5) . .
C42 C32 Co1 68.7(3) . 3_656
C22 C32 Co1 82.4(3) . 3_656
C42 C32 H32A 119.6 . .
C22 C32 H32A 119.6 . .
Co1 C32 H32A 120.1 3_656 .
C32 C42 C52 120.8(4) . .
C32 C42 Co1 73.8(3) . 3_656
C52 C42 Co1 72.6(2) . 3_656
C32 C42 H42A 119.6 . .
C52 C42 H42A 119.6 . .
Co1 C42 H42A 125.8 3_656 .
C42 C52 C62 119.5(5) . .
C42 C52 Co1 69.3(3) . 3_656
C62 C52 Co1 78.4(3) . 3_656
C42 C52 H52A 120.3 . .
C62 C52 H52A 120.3 . .
Co1 C52 H52A 123.4 3_656 .
C12 C62 C52 119.0(4) . .
C12 C62 C92 120.1(4) . .
C52 C62 C92 120.2(5) . .
C12 C62 Co1 80.6(2) . 3_656
C52 C62 Co1 65.1(2) . 3_656
C92 C62 Co1 132.9(3) . 3_656
C22 C72 C82 113.3(4) . .
C22 C72 H72A 108.9 . .
C82 C72 H72A 108.9 . .
C22 C72 H72B 108.9 . .
C82 C72 H72B 108.9 . .
H72A C72 H72B 107.7 . .
C72 C82 H82A 109.5 . .
C72 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C72 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C102 C92 C62 116.5(4) . .
C102 C92 H92A 108.2 . .
C62 C92 H92A 108.2 . .
C102 C92 H92B 108.2 . .
C62 C92 H92B 108.2 . .
H92A C92 H92B 107.3 . .
C92 C102 H10A 109.5 . .
C92 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C92 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C63 C13 C23 121.4(4) . .
C63 C13 N21 119.8(4) . .
C23 C13 N21 118.6(4) . .
C33 C23 C13 118.4(5) . .
C33 C23 C73 122.7(4) . .
C13 C23 C73 119.0(4) . .
C43 C33 C23 120.9(4) . .
C43 C33 H33A 119.6 . .
C23 C33 H33A 119.6 . .
C33 C43 C53 120.3(4) . .
C33 C43 H43A 119.9 . .
C53 C43 H43A 119.9 . .
C43 C53 C63 120.8(5) . .
C43 C53 H53A 119.6 . .
C63 C53 H53A 119.6 . .
C13 C63 C53 118.2(4) . .
C13 C63 C93 119.3(4) . .
C53 C63 C93 122.4(5) . .
C23 C73 C83 117.4(4) . .
C23 C73 H73A 108.0 . .
C83 C73 H73A 108.0 . .
C23 C73 H73B 108.0 . .
C83 C73 H73B 108.0 . .
H73A C73 H73B 107.2 . .
C73 C83 H83A 109.5 . .
C73 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C73 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C103 C93 C63 116.7(4) . .
C103 C93 H93A 108.1 . .
C63 C93 H93A 108.1 . .
C103 C93 H93B 108.1 . .
C63 C93 H93B 108.1 . .
H93A C93 H93B 107.3 . .
C93 C103 H10D 109.5 . .
C93 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C93 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N11 1.973(3) .
Co1 N21 2.033(3) .
Co1 C42 2.120(4) 3_656
Co1 C52 2.163(4) 3_656
Co1 C32 2.185(5) 3_656
Co1 C62 2.337(4) 3_656
Co1 C22 2.442(5) 3_656
Co1 C12 2.520(4) 3_656
N11 C21 1.333(5) .
N11 C12 1.437(5) .
N21 C41 1.326(5) .
N21 C13 1.434(5) .
C11 C21 1.523(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C21 C31 1.398(6) .
C31 C41 1.393(6) .
C31 H31A 0.9500 .
C41 C51 1.512(6) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C12 C62 1.401(7) .
C12 C22 1.417(6) .
C22 C32 1.418(6) .
C22 C72 1.483(7) .
C22 Co1 2.442(5) 3_656
C32 C42 1.384(8) .
C32 Co1 2.185(5) 3_656
C32 H32A 0.9500 .
C42 C52 1.401(7) .
C42 Co1 2.120(4) 3_656
C42 H42A 0.9500 .
C52 C62 1.421(6) .
C52 Co1 2.163(4) 3_656
C52 H52A 0.9500 .
C62 C92 1.518(6) .
C62 Co1 2.337(4) 3_656
C72 C82 1.540(7) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C92 C102 1.501(7) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 H10C 0.9800 .
C13 C63 1.391(7) .
C13 C23 1.404(6) .
C23 C33 1.392(6) .
C23 C73 1.508(7) .
C33 C43 1.372(8) .
C33 H33A 0.9500 .
C43 C53 1.384(7) .
C43 H43A 0.9500 .
C53 C63 1.397(6) .
C53 H53A 0.9500 .
C63 C93 1.513(6) .
C73 C83 1.512(7) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C93 C103 1.504(7) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C12 N11 C21 C31 172.9(5) . .
Co1 N11 C21 C31 -5.4(7) . .
C12 N11 C21 C11 -6.3(7) . .
Co1 N11 C21 C11 175.4(4) . .
N11 C21 C31 C41 -2.9(9) . .
C11 C21 C31 C41 176.4(5) . .
C13 N21 C41 C31 -179.8(5) . .
Co1 N21 C41 C31 -0.2(7) . .
C13 N21 C41 C51 -0.6(7) . .
Co1 N21 C41 C51 179.0(3) . .
C21 C31 C41 N21 5.9(9) . .
C21 C31 C41 C51 -173.4(5) . .
C21 N11 C12 C62 86.6(5) . .
Co1 N11 C12 C62 -95.0(4) . .
C21 N11 C12 C22 -91.7(5) . .
Co1 N11 C12 C22 86.7(4) . .
C62 C12 C22 C32 -4.3(6) . .
N11 C12 C22 C32 174.1(3) . .
C62 C12 C22 C72 -177.9(4) . .
N11 C12 C22 C72 0.4(6) . .
C62 C12 C22 Co1 44.1(3) . 3_656
N11 C12 C22 Co1 -137.6(3) . 3_656
C12 C22 C32 C42 -4.7(6) . .
C72 C22 C32 C42 169.2(4) . .
Co1 C22 C32 C42 -59.6(4) 3_656 .
C12 C22 C32 Co1 55.0(3) . 3_656
C72 C22 C32 Co1 -131.2(4) . 3_656
C22 C32 C42 C52 9.0(6) . .
Co1 C32 C42 C52 -57.6(4) 3_656 .
C22 C32 C42 Co1 66.6(4) . 3_656
C32 C42 C52 C62 -4.4(6) . .
Co1 C42 C52 C62 -62.6(3) 3_656 .
C32 C42 C52 Co1 58.2(4) . 3_656
C22 C12 C62 C52 8.8(6) . .
N11 C12 C62 C52 -169.5(3) . .
C22 C12 C62 C92 179.7(3) . .
N11 C12 C62 C92 1.4(6) . .
C22 C12 C62 Co1 -45.7(3) . 3_656
N11 C12 C62 Co1 136.0(3) . 3_656
C42 C52 C62 C12 -4.4(6) . .
Co1 C52 C62 C12 -62.3(3) 3_656 .
C42 C52 C62 C92 -175.3(4) . .
Co1 C52 C62 C92 126.8(4) 3_656 .
C42 C52 C62 Co1 57.9(3) . 3_656
C12 C22 C72 C82 94.0(5) . .
C32 C22 C72 C82 -79.5(5) . .
Co1 C22 C72 C82 -159.7(3) 3_656 .
C12 C62 C92 C102 170.9(4) . .
C52 C62 C92 C102 -18.4(6) . .
Co1 C62 C92 C102 64.5(6) 3_656 .
C41 N21 C13 C63 93.9(5) . .
Co1 N21 C13 C63 -85.7(5) . .
C41 N21 C13 C23 -90.4(5) . .
Co1 N21 C13 C23 90.0(4) . .
C63 C13 C23 C33 0.5(6) . .
N21 C13 C23 C33 -175.1(4) . .
C63 C13 C23 C73 -179.8(4) . .
N21 C13 C23 C73 4.6(6) . .
C13 C23 C33 C43 -0.6(6) . .
C73 C23 C33 C43 179.7(4) . .
C23 C33 C43 C53 0.3(7) . .
C33 C43 C53 C63 0.2(7) . .
C23 C13 C63 C53 0.0(6) . .
N21 C13 C63 C53 175.5(4) . .
C23 C13 C63 C93 177.3(4) . .
N21 C13 C63 C93 -7.2(6) . .
C43 C53 C63 C13 -0.3(6) . .
C43 C53 C63 C93 -177.5(4) . .
C33 C23 C73 C83 11.4(6) . .
C13 C23 C73 C83 -168.3(4) . .
C13 C63 C93 C103 163.6(4) . .
C53 C63 C93 C103 -19.3(6) . .
