#------------------------------------------------------------------------------
#$Date: 2021-11-02 01:57:25 +0200 (Tue, 02 Nov 2021) $
#$Revision: 270189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708666.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_7708666
loop_
_publ_author_name
'Legendre, Christina M.'
'Lüert, Daniel'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Benchmarking magnetic and spectroscopic properties on highly stable 3d
 metal complexes with tuneable bis(benzoxazol-2-yl)methanide ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03230E
_journal_year                    2021
_chemical_formula_moiety         'C34 H26 Co N4 O4'
_chemical_formula_sum            'C34 H26 Co N4 O4'
_chemical_formula_weight         613.52
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.62(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.174(2)
_cell_length_b                   14.946(3)
_cell_length_c                   16.818(3)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9071
_cell_measurement_theta_min      2.2787
_cell_volume                     2803.1(9)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98624
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.773
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear intense red-orange'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0395
_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)+(0.0271P)²+2.3089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6841
_reflns_number_total             8715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03230e2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708666
_shelx_shelxl_version_number     2018/3
_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   0.889
_shelx_estimated_absorpt_t_max   0.932
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27378(2) 0.32766(2) 0.35521(2) 0.01685(6) Uani 1 1 d . . . . .
O1 O 0.05901(11) 0.12224(8) 0.43033(7) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.02834(11) 0.25029(9) 0.17419(8) 0.0270(3) Uani 1 1 d . . . . .
O3 O 0.64253(10) 0.35827(8) 0.38394(8) 0.0247(3) Uani 1 1 d . . . . .
O4 O 0.36289(11) 0.58622(8) 0.42399(8) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.18174(11) 0.24090(9) 0.41712(8) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.18180(12) 0.30624(9) 0.25210(8) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.45075(12) 0.31197(9) 0.36027(8) 0.0186(3) Uani 1 1 d . . . . .
N4 N 0.27408(12) 0.45484(9) 0.38958(8) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.10077(14) 0.18628(11) 0.38011(10) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.05392(14) 0.18724(11) 0.30230(11) 0.0225(3) Uani 1 1 d . . . . .
H2 H -0.006302 0.144905 0.286340 0.027 Uiso 1 1 calc R U . . .
C3 C 0.09125(14) 0.24746(11) 0.24663(10) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.52288(14) 0.38039(11) 0.38252(10) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.49473(15) 0.46718(11) 0.40248(10) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.558507 0.507669 0.415541 0.027 Uiso 1 1 calc R U . . .
C6 C 0.37806(15) 0.49809(11) 0.40440(10) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.19019(14) 0.21279(11) 0.49714(10) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.11652(15) 0.13905(11) 0.50400(10) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.10302(17) 0.09328(12) 0.57381(11) 0.0286(4) Uani 1 1 d . . . . .
H9 H 0.053409 0.041852 0.576211 0.034 Uiso 1 1 calc R U . . .
C10 C 0.16673(18) 0.12733(13) 0.64036(11) 0.0305(4) Uani 1 1 d . . . . .
H10 H 0.161951 0.098122 0.690226 0.037 Uiso 1 1 calc R U . . .
C11 C 0.23770(16) 0.20357(13) 0.63566(11) 0.0265(4) Uani 1 1 d . . . . .
H11 H 0.278175 0.225667 0.683015 0.032 Uiso 1 1 calc R U . . .
C12 C 0.25181(14) 0.24888(11) 0.56419(10) 0.0212(3) Uani 1 1 d . . . . .
C13 C 0.32273(15) 0.33388(12) 0.56086(11) 0.0244(3) Uani 1 1 d . . . . .
H13A H 0.392163 0.324175 0.529103 0.037 Uiso 1 1 calc R U . . .
H13B H 0.350321 0.351851 0.614983 0.037 Uiso 1 1 calc R U . . .
H13C H 0.272049 0.381124 0.536306 0.037 Uiso 1 1 calc R U . . .
C14 C 0.08314(16) 0.31539(13) 0.13108(11) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.05242(18) 0.34307(15) 0.05442(12) 0.0356(4) Uani 1 1 d . . . . .
H15 H -0.014746 0.319376 0.023964 0.043 Uiso 1 1 calc R U . . .
C16 C 0.12602(19) 0.40769(16) 0.02487(12) 0.0377(5) Uani 1 1 d . . . . .
H16 H 0.108712 0.430041 -0.027474 0.045 Uiso 1 1 calc R U . . .
C17 C 0.22505(18) 0.44087(14) 0.07004(11) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.274627 0.483953 0.046735 0.037 Uiso 1 1 calc R U . . .
C18 C 0.25424(16) 0.41339(12) 0.14799(10) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.17888(14) 0.34953(12) 0.17793(10) 0.0219(3) Uani 1 1 d . . . . .
C20 C 0.36013(16) 0.45003(13) 0.19676(11) 0.0286(4) Uani 1 1 d . . . . .
H20A H 0.406012 0.489722 0.163678 0.043 Uiso 1 1 calc R U . . .
H20B H 0.411364 0.400565 0.216478 0.043 Uiso 1 1 calc R U . . .
H20C H 0.332180 0.483755 0.242004 0.043 Uiso 1 1 calc R U . . .
C21 C 0.64561(15) 0.26993(12) 0.36013(10) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.74592(15) 0.21814(13) 0.35251(12) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.824795 0.240024 0.364611 0.035 Uiso 1 1 calc R U . . .
C23 C 0.72341(16) 0.13142(13) 0.32581(12) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.788951 0.092171 0.319304 0.037 Uiso 1 1 calc R U . . .
C24 C 0.60716(16) 0.10067(12) 0.30836(11) 0.0269(4) Uani 1 1 d . . . . .
H24 H 0.596161 0.041069 0.289678 0.032 Uiso 1 1 calc R U . . .
C25 C 0.50593(14) 0.15376(11) 0.31718(10) 0.0213(3) Uani 1 1 d . . . . .
C26 C 0.52868(14) 0.24052(11) 0.34437(10) 0.0199(3) Uani 1 1 d . . . . .
C27 C 0.38141(15) 0.11996(12) 0.29786(12) 0.0269(4) Uani 1 1 d . . . . .
H27A H 0.342352 0.156787 0.255562 0.040 Uiso 1 1 calc R U . . .
H27B H 0.335477 0.123253 0.345527 0.040 Uiso 1 1 calc R U . . .
H27C H 0.384870 0.057707 0.279858 0.040 Uiso 1 1 calc R U . . .
C28 C 0.24045(15) 0.59973(12) 0.42027(10) 0.0229(3) Uani 1 1 d . . . . .
C29 C 0.18223(17) 0.67890(12) 0.43278(11) 0.0279(4) Uani 1 1 d . . . . .
H29 H 0.223735 0.732447 0.447521 0.033 Uiso 1 1 calc R U . . .
C30 C 0.05843(18) 0.67481(13) 0.42228(12) 0.0318(4) Uani 1 1 d . . . . .
H30 H 0.012593 0.727598 0.428497 0.038 Uiso 1 1 calc R U . . .
C31 C -0.00023(17) 0.59466(13) 0.40276(12) 0.0303(4) Uani 1 1 d . . . . .
H31 H -0.085359 0.594883 0.397057 0.036 Uiso 1 1 calc R U . . .
C32 C 0.05944(15) 0.51422(12) 0.39118(11) 0.0238(3) Uani 1 1 d . . . . .
C33 C 0.18440(15) 0.51957(11) 0.39959(10) 0.0206(3) Uani 1 1 d . . . . .
C34 C -0.00715(16) 0.42971(13) 0.36973(13) 0.0298(4) Uani 1 1 d . . . . .
H34A H -0.092939 0.438671 0.375930 0.045 Uiso 1 1 calc R U . . .
H34B H 0.022580 0.381254 0.404934 0.045 Uiso 1 1 calc R U . . .
H34C H 0.005369 0.413924 0.314315 0.045 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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
N2 Co1 N4 113.56(6) . . ?
N2 Co1 N3 118.50(6) . . ?
N4 Co1 N3 96.72(6) . . ?
N2 Co1 N1 95.50(6) . . ?
N4 Co1 N1 117.56(6) . . ?
N3 Co1 N1 116.51(6) . . ?
C1 O1 C8 105.49(13) . . ?
C3 O2 C14 105.64(13) . . ?
C4 O3 C21 105.47(12) . . ?
C6 O4 C28 105.48(13) . . ?
C1 N1 C7 105.34(13) . . ?
C1 N1 Co1 120.61(11) . . ?
C7 N1 Co1 133.58(11) . . ?
C3 N2 C19 105.45(14) . . ?
C3 N2 Co1 120.88(11) . . ?
C19 N2 Co1 133.12(11) . . ?
C4 N3 C26 105.21(13) . . ?
C4 N3 Co1 120.06(11) . . ?
C26 N3 Co1 134.73(11) . . ?
C6 N4 C33 105.14(13) . . ?
C6 N4 Co1 120.10(11) . . ?
C33 N4 Co1 134.65(11) . . ?
N1 C1 O1 112.51(15) . . ?
N1 C1 C2 129.67(15) . . ?
O1 C1 C2 117.79(14) . . ?
C1 C2 C3 122.49(15) . . ?
N2 C3 O2 112.61(15) . . ?
N2 C3 C2 129.79(16) . . ?
O2 C3 C2 117.60(15) . . ?
N3 C4 O3 112.83(14) . . ?
N3 C4 C5 129.95(15) . . ?
O3 C4 C5 117.22(14) . . ?
C4 C5 C6 123.22(15) . . ?
N4 C6 O4 112.93(14) . . ?
N4 C6 C5 129.89(15) . . ?
O4 C6 C5 117.18(15) . . ?
C8 C7 C12 120.46(16) . . ?
C8 C7 N1 108.24(14) . . ?
C12 C7 N1 131.20(15) . . ?
C9 C8 O1 127.22(15) . . ?
C9 C8 C7 124.39(17) . . ?
O1 C8 C7 108.37(15) . . ?
C8 C9 C10 115.38(16) . . ?
C9 C10 C11 121.34(17) . . ?
C10 C11 C12 122.73(17) . . ?
C7 C12 C11 115.60(15) . . ?
C7 C12 C13 122.22(15) . . ?
C11 C12 C13 122.08(16) . . ?
C15 C14 O2 127.69(17) . . ?
C15 C14 C19 124.05(18) . . ?
O2 C14 C19 108.26(15) . . ?
C14 C15 C16 115.35(18) . . ?
C15 C16 C17 121.55(18) . . ?
C18 C17 C16 122.61(18) . . ?
C19 C18 C17 115.65(17) . . ?
C19 C18 C20 121.88(16) . . ?
C17 C18 C20 122.47(16) . . ?
C14 C19 C18 120.75(16) . . ?
C14 C19 N2 108.02(15) . . ?
C18 C19 N2 131.20(16) . . ?
C22 C21 O3 126.93(16) . . ?
C22 C21 C26 124.54(17) . . ?
O3 C21 C26 108.53(14) . . ?
C21 C22 C23 115.04(16) . . ?
C22 C23 C24 121.58(16) . . ?
C23 C24 C25 122.77(17) . . ?
C26 C25 C24 115.55(15) . . ?
C26 C25 C27 122.23(15) . . ?
C24 C25 C27 122.21(16) . . ?
C21 C26 C25 120.50(15) . . ?
C21 C26 N3 107.95(14) . . ?
C25 C26 N3 131.55(14) . . ?
C29 C28 O4 126.65(16) . . ?
C29 C28 C33 124.92(16) . . ?
O4 C28 C33 108.41(14) . . ?
C28 C29 C30 114.94(17) . . ?
C29 C30 C31 121.25(17) . . ?
C32 C31 C30 123.48(17) . . ?
C31 C32 C33 114.85(16) . . ?
C31 C32 C34 121.73(16) . . ?
C33 C32 C34 123.41(15) . . ?
C28 C33 C32 120.52(16) . . ?
C28 C33 N4 108.04(14) . . ?
C32 C33 N4 131.43(16) . . ?
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
Co1 N2 1.9852(14) . ?
Co1 N4 1.9867(14) . ?
Co1 N3 1.9878(14) . ?
Co1 N1 1.9896(14) . ?
O1 C1 1.377(2) . ?
O1 C8 1.382(2) . ?
O2 C3 1.368(2) . ?
O2 C14 1.380(2) . ?
O3 C4 1.3760(19) . ?
O3 C21 1.381(2) . ?
O4 C6 1.371(2) . ?
O4 C28 1.380(2) . ?
N1 C1 1.342(2) . ?
N1 C7 1.407(2) . ?
N2 C3 1.339(2) . ?
N2 C19 1.404(2) . ?
N3 C4 1.341(2) . ?
N3 C26 1.414(2) . ?
N4 C6 1.339(2) . ?
N4 C33 1.411(2) . ?
C1 C2 1.378(2) . ?
C2 C3 1.382(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.385(2) . ?
C7 C8 1.385(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.375(2) . ?
C9 C10 1.385(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.397(2) . ?
C12 C13 1.500(2) . ?
C14 C15 1.377(3) . ?
C14 C19 1.385(2) . ?
C15 C16 1.381(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.388(2) . ?
C18 C20 1.500(2) . ?
C21 C22 1.375(2) . ?
C21 C26 1.388(2) . ?
C22 C23 1.390(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.397(2) . ?
C25 C26 1.393(2) . ?
C25 C27 1.497(2) . ?
C28 C29 1.373(2) . ?
C28 C33 1.386(2) . ?
C29 C30 1.385(3) . ?
C30 C31 1.395(3) . ?
C31 C32 1.394(2) . ?
C32 C33 1.397(2) . ?
C32 C34 1.498(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 O1 -2.17(17) . . . . ?
Co1 N1 C1 O1 170.98(10) . . . . ?
C7 N1 C1 C2 176.14(17) . . . . ?
Co1 N1 C1 C2 -10.7(2) . . . . ?
C8 O1 C1 N1 1.00(17) . . . . ?
C8 O1 C1 C2 -177.53(14) . . . . ?
N1 C1 C2 C3 3.1(3) . . . . ?
O1 C1 C2 C3 -178.68(15) . . . . ?
C19 N2 C3 O2 -0.82(18) . . . . ?
Co1 N2 C3 O2 171.74(10) . . . . ?
C19 N2 C3 C2 179.65(17) . . . . ?
Co1 N2 C3 C2 -7.8(2) . . . . ?
C14 O2 C3 N2 0.00(19) . . . . ?
C14 O2 C3 C2 179.59(15) . . . . ?
C1 C2 C3 N2 7.8(3) . . . . ?
C1 C2 C3 O2 -171.73(15) . . . . ?
C26 N3 C4 O3 -1.28(19) . . . . ?
Co1 N3 C4 O3 179.20(10) . . . . ?
C26 N3 C4 C5 177.80(18) . . . . ?
Co1 N3 C4 C5 -1.7(3) . . . . ?
C21 O3 C4 N3 0.61(19) . . . . ?
C21 O3 C4 C5 -178.60(15) . . . . ?
N3 C4 C5 C6 1.7(3) . . . . ?
O3 C4 C5 C6 -179.22(16) . . . . ?
C33 N4 C6 O4 0.49(18) . . . . ?
Co1 N4 C6 O4 177.25(10) . . . . ?
C33 N4 C6 C5 -179.29(18) . . . . ?
Co1 N4 C6 C5 -2.5(2) . . . . ?
C28 O4 C6 N4 -0.78(19) . . . . ?
C28 O4 C6 C5 179.03(15) . . . . ?
C4 C5 C6 N4 0.8(3) . . . . ?
C4 C5 C6 O4 -178.98(16) . . . . ?
C1 N1 C7 C8 2.49(17) . . . . ?
Co1 N1 C7 C8 -169.36(12) . . . . ?
C1 N1 C7 C12 -173.88(17) . . . . ?
Co1 N1 C7 C12 14.3(3) . . . . ?
C1 O1 C8 C9 179.19(17) . . . . ?
C1 O1 C8 C7 0.64(17) . . . . ?
C12 C7 C8 C9 -3.7(3) . . . . ?
N1 C7 C8 C9 179.44(16) . . . . ?
C12 C7 C8 O1 174.87(14) . . . . ?
N1 C7 C8 O1 -1.96(18) . . . . ?
O1 C8 C9 C10 -176.52(17) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C8 C7 C12 C11 2.7(2) . . . . ?
N1 C7 C12 C11 178.68(16) . . . . ?
C8 C7 C12 C13 -173.80(16) . . . . ?
N1 C7 C12 C13 2.2(3) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C10 C11 C12 C13 176.37(17) . . . . ?
C3 O2 C14 C15 -180.0(2) . . . . ?
C3 O2 C14 C19 0.84(19) . . . . ?
O2 C14 C15 C16 -177.75(19) . . . . ?
C19 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C16 C17 C18 C20 -179.3(2) . . . . ?
C15 C14 C19 C18 -2.5(3) . . . . ?
O2 C14 C19 C18 176.75(15) . . . . ?
C15 C14 C19 N2 179.42(18) . . . . ?
O2 C14 C19 N2 -1.4(2) . . . . ?
C17 C18 C19 C14 1.3(3) . . . . ?
C20 C18 C19 C14 -178.64(17) . . . . ?
C17 C18 C19 N2 178.92(17) . . . . ?
C20 C18 C19 N2 -1.0(3) . . . . ?
C3 N2 C19 C14 1.32(18) . . . . ?
Co1 N2 C19 C14 -169.92(12) . . . . ?
C3 N2 C19 C18 -176.52(18) . . . . ?
Co1 N2 C19 C18 12.2(3) . . . . ?
C4 O3 C21 C22 -179.81(18) . . . . ?
C4 O3 C21 C26 0.35(18) . . . . ?
O3 C21 C22 C23 -178.77(17) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C27 179.74(18) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
O3 C21 C26 C25 178.39(15) . . . . ?
C22 C21 C26 N3 179.03(17) . . . . ?
O3 C21 C26 N3 -1.13(19) . . . . ?
C24 C25 C26 C21 0.7(2) . . . . ?
C27 C25 C26 C21 -178.70(17) . . . . ?
C24 C25 C26 N3 -179.94(17) . . . . ?
C27 C25 C26 N3 0.7(3) . . . . ?
C4 N3 C26 C21 1.45(18) . . . . ?
Co1 N3 C26 C21 -179.14(12) . . . . ?
C4 N3 C26 C25 -177.99(18) . . . . ?
Co1 N3 C26 C25 1.4(3) . . . . ?
C6 O4 C28 C29 -177.81(18) . . . . ?
C6 O4 C28 C33 0.74(18) . . . . ?
O4 C28 C29 C30 177.57(17) . . . . ?
C33 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 C34 -179.60(19) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
O4 C28 C33 C32 -179.69(15) . . . . ?
C29 C28 C33 N4 178.11(17) . . . . ?
O4 C28 C33 N4 -0.47(19) . . . . ?
C31 C32 C33 C28 1.8(2) . . . . ?
C34 C32 C33 C28 -179.41(17) . . . . ?
C31 C32 C33 N4 -177.19(17) . . . . ?
C34 C32 C33 N4 1.6(3) . . . . ?
C6 N4 C33 C28 0.00(18) . . . . ?
Co1 N4 C33 C28 -176.06(12) . . . . ?
C6 N4 C33 C32 179.10(18) . . . . ?
Co1 N4 C33 C32 3.0(3) . . . . ?
