 
data_3
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C40 H24 Co N8' 
_chemical_formula_weight          675.60

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'
 'Co'  'Co'  -2.3653   3.6143
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    11.269(3)
_cell_length_b                    13.405(3)
_cell_length_c                    21.623(4)
_cell_angle_alpha                 90
_cell_angle_beta                  101.603(14)
_cell_angle_gamma                 90
_cell_volume                      3199.6(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     9888
_cell_measurement_theta_min       4.1725
_cell_measurement_theta_max       65.4695
 
_exptl_crystal_description        block
_exptl_crystal_colour             purple
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.402          
_exptl_crystal_F_000              1388
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_absorpt_coefficient_mu     4.550
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.342
_exptl_absorpt_correction_T_max   0.463
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       153(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'sealed tube'
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             28165
_diffrn_reflns_av_unetI/netI      0.0274
_diffrn_reflns_av_R_equivalents   0.0350
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          4.174
_diffrn_reflns_theta_max          65.539
_diffrn_reflns_theta_full         65.539
_diffrn_measured_fraction_theta_max   0.990
_diffrn_measured_fraction_theta_full  0.990
_diffrn_reflns_Laue_measured_fraction_max    0.990
_diffrn_reflns_Laue_measured_fraction_full   0.990
_diffrn_reflns_point_group_measured_fraction_max   0.990
_diffrn_reflns_point_group_measured_fraction_full  0.990
_reflns_number_total              5466
_reflns_number_gt                 5031
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement   'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+1.5201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5466
_refine_ls_number_parameters      442
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0437
_refine_ls_R_factor_gt            0.0403
_refine_ls_wR_factor_ref          0.1172
_refine_ls_wR_factor_gt           0.1146
_refine_ls_goodness_of_fit_ref    1.005
_refine_ls_restrained_S_all       1.009
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.37149(3) 0.11897(2) 0.38862(2) 0.03172(13) Uani 1 1 d . . . . .
N1 N 0.28417(15) 0.03305(13) 0.31941(8) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.51635(16) 0.03336(13) 0.39552(9) 0.0343(4) Uani 1 1 d . . . . .
N3 N 0.45036(16) 0.19159(13) 0.46601(9) 0.0352(4) Uani 1 1 d . . . . .
N4 N 0.22000(16) 0.19455(13) 0.38785(9) 0.0350(4) Uani 1 1 d . . . . .
N5 N 0.1973(3) 0.5637(2) 0.57947(13) 0.0745(8) Uani 1 1 d . . . . .
N6 N 1.0258(2) 0.1550(2) 0.57785(13) 0.0689(7) Uani 1 1 d . . . . .
N7 N -0.2744(3) 0.0926(3) 0.18434(17) 0.0881(9) Uani 1 1 d . . . . .
N8 N 0.56727(16) -0.28086(13) 0.17613(9) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.2613(4) 0.5731(2) 0.53547(17) 0.0768(10) Uani 1 1 d . . . . .
H1 H 0.287067 0.638223 0.526836 0.092 Uiso 1 1 calc R U . . .
C2 C 0.2939(3) 0.4948(2) 0.50077(15) 0.0688(9) Uani 1 1 d . . . . .
H2 H 0.341059 0.506779 0.469743 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2576(2) 0.39925(18) 0.51135(12) 0.0456(6) Uani 1 1 d . U . . .
C4 C 0.1963(4) 0.3883(2) 0.55866(18) 0.0854(13) Uani 1 1 d . U . . .
H4 H 0.172589 0.323907 0.569992 0.103 Uiso 1 1 calc R U . . .
C5 C 0.1684(4) 0.4725(3) 0.5904(2) 0.1028(15) Uani 1 1 d . U . . .
H5A H 0.124393 0.462445 0.623073 0.123 Uiso 1 1 calc R U . . .
C6 C 0.2900(2) 0.31119(17) 0.47521(11) 0.0395(5) Uani 1 1 d . . . . .
C7 C 0.2055(2) 0.27687(16) 0.42438(11) 0.0395(5) Uani 1 1 d . . . . .
C8 C 0.0869(2) 0.31844(18) 0.40375(12) 0.0473(6) Uani 1 1 d . . . . .
H8 H 0.055464 0.375955 0.420491 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0289(2) 0.26144(19) 0.35673(13) 0.0473(6) Uani 1 1 d . . . . .
H9 H -0.051823 0.270438 0.334116 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1107(2) 0.18408(17) 0.34655(11) 0.0387(5) Uani 1 1 d . . . . .
C11 C 0.0826(2) 0.10966(17) 0.30110(11) 0.0383(5) Uani 1 1 d . . . . .
C12 C -0.0422(2) 0.10627(19) 0.26131(12) 0.0452(6) Uani 1 1 d . . . . .
C13 C -0.1411(2) 0.0775(3) 0.28566(16) 0.0642(8) Uani 1 1 d . . . . .
H13 H -0.132090 0.060885 0.329071 0.077 Uiso 1 1 calc R U . . .
C14 C -0.2538(3) 0.0732(3) 0.2458(2) 0.0853(11) Uani 1 1 d . . . . .
H14 H -0.321198 0.055216 0.263702 0.102 Uiso 1 1 calc R U . . .
C15 C -0.1792(4) 0.1195(3) 0.16183(18) 0.0860(12) Uani 1 1 d . . . . .
H15 H -0.190982 0.134184 0.118040 0.103 Uiso 1 1 calc R U . . .
C16 C -0.0628(3) 0.1279(3) 0.19750(15) 0.0680(9) Uani 1 1 d . . . . .
H16 H 0.002076 0.148263 0.178340 0.082 Uiso 1 1 calc R U . . .
C17 C 0.16424(19) 0.03815(16) 0.28960(10) 0.0358(5) Uani 1 1 d . . . . .
C18 C 0.1355(2) -0.04032(19) 0.24410(12) 0.0450(6) Uani 1 1 d . . . . .
H18 H 0.058244 -0.054194 0.218714 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2385(2) -0.09046(18) 0.24413(12) 0.0444(5) Uani 1 1 d . . . . .
H19 H 0.248242 -0.145683 0.218078 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3306(2) -0.04532(16) 0.29064(11) 0.0357(5) Uani 1 1 d . . . . .
C21 C 0.4493(2) -0.07774(15) 0.30488(11) 0.0349(5) Uani 1 1 d . . . . .
C22 C 0.4888(2) -0.15072(16) 0.26067(11) 0.0364(5) Uani 1 1 d . . . . .
C23 C 0.5038(3) -0.11944(18) 0.20227(13) 0.0531(7) Uani 1 1 d . . . . .
H23 H 0.486944 -0.052192 0.189636 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5434(3) -0.18545(18) 0.16198(12) 0.0515(6) Uani 1 1 d . . . . .
H24 H 0.554201 -0.161637 0.122095 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5512(3) -0.31016(18) 0.23221(13) 0.0549(7) Uani 1 1 d . . . . .
H25 H 0.567841 -0.377904 0.243644 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5118(3) -0.24898(18) 0.27524(13) 0.0575(7) Uani 1 1 d . . . . .
H26 H 0.500777 -0.274841 0.314598 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5349(2) -0.04256(16) 0.35566(11) 0.0372(5) Uani 1 1 d . . . . .
C28 C 0.6567(2) -0.07963(19) 0.37302(13) 0.0489(6) Uani 1 1 d . . . . .
H28 H 0.691334 -0.132050 0.352943 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7121(2) -0.0264(2) 0.42276(13) 0.0500(6) Uani 1 1 d . . . . .
H29 H 0.793215 -0.034710 0.445057 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6266(2) 0.04573(17) 0.43634(11) 0.0386(5) Uani 1 1 d . . . . .
C31 C 0.6526(2) 0.11618(16) 0.48404(11) 0.0386(5) Uani 1 1 d . . . . .
C32 C 0.7822(2) 0.12763(17) 0.51772(12) 0.0416(5) Uani 1 1 d . . . . .
C33 C 0.8689(2) 0.1570(3) 0.48464(14) 0.0612(8) Uani 1 1 d . . . . .
H33 H 0.847320 0.169538 0.440556 0.073 Uiso 1 1 calc R U . . .
C34 C 0.9872(3) 0.1681(3) 0.51630(16) 0.0781(10) Uani 1 1 d . . . . .
H34 H 1.045502 0.186467 0.492175 0.094 Uiso 1 1 calc R U . . .
C35 C 0.9430(3) 0.1279(2) 0.60885(16) 0.0642(8) Uani 1 1 d . . . . .
H35 H 0.967354 0.117261 0.653022 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8215(3) 0.1136(2) 0.58154(14) 0.0562(7) Uani 1 1 d . . . . .
H36 H 0.765805 0.094081 0.606932 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5670(2) 0.18066(17) 0.49962(11) 0.0385(5) Uani 1 1 d . . . . .
C38 C 0.5905(2) 0.24998(19) 0.55154(12) 0.0480(6) Uani 1 1 d . . . . .
H38 H 0.663627 0.255993 0.582050 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4900(2) 0.30429(19) 0.54875(12) 0.0468(6) Uani 1 1 d . . . . .
H39 H 0.478384 0.356321 0.576763 0.056 Uiso 1 1 calc R U . . .
C40 C 0.4032(2) 0.26903(16) 0.49545(11) 0.0385(5) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 1.9763(18) . ?
Co1 N4 1.9824(18) . ?
Co1 N3 1.9848(19) . ?
Co1 N1 1.9854(18) . ?
Co1 N8 2.1514(18) 2_655 ?
N1 C20 1.377(3) . ?
N1 C17 1.377(3) . ?
N2 C27 1.376(3) . ?
N2 C30 1.382(3) . ?
N3 C37 1.376(3) . ?
N3 C40 1.379(3) . ?
N4 C10 1.375(3) . ?
N4 C7 1.386(3) . ?
N5 C5 1.299(5) . ?
N5 C1 1.311(4) . ?
N6 C35 1.305(4) . ?
N6 C34 1.326(4) . ?
N7 C15 1.315(5) . ?
N7 C14 1.328(5) . ?
N8 C25 1.321(3) . ?
N8 C24 1.330(3) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(4) . ?
C3 C6 1.501(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.380(3) . ?
C6 C40 1.383(3) . ?
C7 C8 1.434(3) . ?
C8 C9 1.333(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C17 1.385(3) . ?
C11 C12 1.494(3) . ?
C12 C13 1.380(4) . ?
C12 C16 1.383(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.432(3) . ?
C18 C19 1.340(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.426(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C21 C27 1.390(3) . ?
C21 C22 1.497(3) . ?
C22 C26 1.367(3) . ?
C22 C23 1.373(4) . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.438(3) . ?
C28 C29 1.336(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.436(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C31 C37 1.386(3) . ?
C31 C32 1.503(3) . ?
C32 C36 1.375(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.440(3) . ?
C38 C39 1.337(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.434(3) . ?
C39 H39 0.9500 . ?
 
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 173.85(7) . . ?
N2 Co1 N3 89.89(8) . . ?
N4 Co1 N3 89.73(8) . . ?
N2 Co1 N1 89.81(7) . . ?
N4 Co1 N1 89.70(8) . . ?
N3 Co1 N1 171.89(7) . . ?
N2 Co1 N8 92.48(7) . 2_655 ?
N4 Co1 N8 93.67(7) . 2_655 ?
N3 Co1 N8 95.43(7) . 2_655 ?
N1 Co1 N8 92.68(7) . 2_655 ?
C20 N1 C17 104.62(18) . . ?
C20 N1 Co1 127.42(14) . . ?
C17 N1 Co1 127.96(14) . . ?
C27 N2 C30 104.99(17) . . ?
C27 N2 Co1 127.51(15) . . ?
C30 N2 Co1 126.98(14) . . ?
C37 N3 C40 104.61(18) . . ?
C37 N3 Co1 127.69(15) . . ?
C40 N3 Co1 127.56(15) . . ?
C10 N4 C7 105.00(18) . . ?
C10 N4 Co1 127.61(15) . . ?
C7 N4 Co1 127.03(15) . . ?
C5 N5 C1 114.7(3) . . ?
C35 N6 C34 115.3(3) . . ?
C15 N7 C14 115.6(3) . . ?
C25 N8 C24 116.0(2) . . ?
C25 N8 Co1 122.20(15) . 2_645 ?
C24 N8 Co1 121.80(16) . 2_645 ?
N5 C1 C2 124.4(3) . . ?
N5 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 116.1(2) . . ?
C4 C3 C6 121.5(2) . . ?
C2 C3 C6 122.2(2) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N5 C5 C4 125.7(3) . . ?
N5 C5 H5A 117.1 . . ?
C4 C5 H5A 117.1 . . ?
C7 C6 C40 124.1(2) . . ?
C7 C6 C3 118.4(2) . . ?
C40 C6 C3 117.5(2) . . ?
C6 C7 N4 125.3(2) . . ?
C6 C7 C8 124.7(2) . . ?
N4 C7 C8 110.0(2) . . ?
C9 C8 C7 107.3(2) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C8 C9 C10 107.5(2) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
N4 C10 C11 125.4(2) . . ?
N4 C10 C9 110.2(2) . . ?
C11 C10 C9 124.4(2) . . ?
C17 C11 C10 123.9(2) . . ?
C17 C11 C12 117.2(2) . . ?
C10 C11 C12 118.9(2) . . ?
C13 C12 C16 116.9(3) . . ?
C13 C12 C11 121.9(2) . . ?
C16 C12 C11 121.2(2) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N7 C14 C13 124.6(3) . . ?
N7 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
N7 C15 C16 124.6(4) . . ?
N7 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
C12 C16 C15 119.2(3) . . ?
C12 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N1 C17 C11 125.1(2) . . ?
N1 C17 C18 110.48(19) . . ?
C11 C17 C18 124.4(2) . . ?
C19 C18 C17 107.0(2) . . ?
C19 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
C18 C19 C20 107.1(2) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
N1 C20 C21 125.3(2) . . ?
N1 C20 C19 110.72(19) . . ?
C21 C20 C19 124.0(2) . . ?
C20 C21 C27 123.8(2) . . ?
C20 C21 C22 117.5(2) . . ?
C27 C21 C22 118.54(19) . . ?
C26 C22 C23 117.0(2) . . ?
C26 C22 C21 123.3(2) . . ?
C23 C22 C21 119.7(2) . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N8 C24 C23 123.3(2) . . ?
N8 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N8 C25 C26 124.4(2) . . ?
N8 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C22 C26 C25 119.3(2) . . ?
C22 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N2 C27 C21 125.23(19) . . ?
N2 C27 C28 110.4(2) . . ?
C21 C27 C28 124.3(2) . . ?
C29 C28 C27 107.0(2) . . ?
C29 C28 H28 126.5 . . ?
C27 C28 H28 126.5 . . ?
C28 C29 C30 107.5(2) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
N2 C30 C31 125.8(2) . . ?
N2 C30 C29 110.0(2) . . ?
C31 C30 C29 124.1(2) . . ?
C30 C31 C37 123.6(2) . . ?
C30 C31 C32 118.0(2) . . ?
C37 C31 C32 118.3(2) . . ?
C36 C32 C33 116.2(2) . . ?
C36 C32 C31 123.9(2) . . ?
C33 C32 C31 119.9(2) . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N6 C34 C33 125.0(3) . . ?
N6 C34 H34 117.5 . . ?
C33 C34 H34 117.5 . . ?
N6 C35 C36 124.4(3) . . ?
N6 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C32 C36 C35 119.9(3) . . ?
C32 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N3 C37 C31 125.1(2) . . ?
N3 C37 C38 110.4(2) . . ?
C31 C37 C38 124.3(2) . . ?
C39 C38 C37 107.2(2) . . ?
C39 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
C38 C39 C40 106.9(2) . . ?
C38 C39 H39 126.5 . . ?
C40 C39 H39 126.5 . . ?
N3 C40 C6 125.3(2) . . ?
N3 C40 C39 110.8(2) . . ?
C6 C40 C39 123.8(2) . . ?
 
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
C5 N5 C1 C2 2.2(6) . . . . ?
N5 C1 C2 C3 0.5(6) . . . . ?
C1 C2 C3 C4 -3.4(5) . . . . ?
C1 C2 C3 C6 180.0(3) . . . . ?
C2 C3 C4 C5 3.5(6) . . . . ?
C6 C3 C4 C5 -179.8(4) . . . . ?
C1 N5 C5 C4 -2.1(7) . . . . ?
C3 C4 C5 N5 -0.8(8) . . . . ?
C4 C3 C6 C7 85.5(4) . . . . ?
C2 C3 C6 C7 -98.0(3) . . . . ?
C4 C3 C6 C40 -94.1(4) . . . . ?
C2 C3 C6 C40 82.4(3) . . . . ?
C40 C6 C7 N4 2.0(4) . . . . ?
C3 C6 C7 N4 -177.5(2) . . . . ?
C40 C6 C7 C8 178.5(2) . . . . ?
C3 C6 C7 C8 -1.0(4) . . . . ?
C10 N4 C7 C6 175.4(2) . . . . ?
Co1 N4 C7 C6 -11.1(3) . . . . ?
C10 N4 C7 C8 -1.6(2) . . . . ?
Co1 N4 C7 C8 171.89(15) . . . . ?
C6 C7 C8 C9 -175.5(2) . . . . ?
N4 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 N4 C10 C11 -179.1(2) . . . . ?
Co1 N4 C10 C11 7.5(3) . . . . ?
C7 N4 C10 C9 1.1(2) . . . . ?
Co1 N4 C10 C9 -172.32(15) . . . . ?
C8 C9 C10 N4 -0.2(3) . . . . ?
C8 C9 C10 C11 180.0(2) . . . . ?
N4 C10 C11 C17 -3.1(4) . . . . ?
C9 C10 C11 C17 176.7(2) . . . . ?
N4 C10 C11 C12 177.7(2) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
C17 C11 C12 C13 109.3(3) . . . . ?
C10 C11 C12 C13 -71.4(3) . . . . ?
C17 C11 C12 C16 -67.9(3) . . . . ?
C10 C11 C12 C16 111.4(3) . . . . ?
C16 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
C15 N7 C14 C13 -1.5(6) . . . . ?
C12 C13 C14 N7 1.8(6) . . . . ?
C14 N7 C15 C16 0.3(6) . . . . ?
C13 C12 C16 C15 -0.2(5) . . . . ?
C11 C12 C16 C15 177.1(3) . . . . ?
N7 C15 C16 C12 0.5(6) . . . . ?
C20 N1 C17 C11 -176.7(2) . . . . ?
Co1 N1 C17 C11 3.4(3) . . . . ?
C20 N1 C17 C18 2.5(2) . . . . ?
Co1 N1 C17 C18 -177.36(15) . . . . ?
C10 C11 C17 N1 -2.6(4) . . . . ?
C12 C11 C17 N1 176.6(2) . . . . ?
C10 C11 C17 C18 178.3(2) . . . . ?
C12 C11 C17 C18 -2.5(3) . . . . ?
N1 C17 C18 C19 -2.6(3) . . . . ?
C11 C17 C18 C19 176.6(2) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C17 N1 C20 C21 179.3(2) . . . . ?
Co1 N1 C20 C21 -0.8(3) . . . . ?
C17 N1 C20 C19 -1.6(2) . . . . ?
Co1 N1 C20 C19 178.32(15) . . . . ?
C18 C19 C20 N1 0.0(3) . . . . ?
C18 C19 C20 C21 179.1(2) . . . . ?
N1 C20 C21 C27 7.9(4) . . . . ?
C19 C20 C21 C27 -171.1(2) . . . . ?
N1 C20 C21 C22 -168.5(2) . . . . ?
C19 C20 C21 C22 12.5(3) . . . . ?
C20 C21 C22 C26 -108.1(3) . . . . ?
C27 C21 C22 C26 75.2(3) . . . . ?
C20 C21 C22 C23 72.1(3) . . . . ?
C27 C21 C22 C23 -104.5(3) . . . . ?
C26 C22 C23 C24 -1.6(4) . . . . ?
C21 C22 C23 C24 178.2(3) . . . . ?
C25 N8 C24 C23 -0.2(4) . . . . ?
Co1 N8 C24 C23 179.9(2) 2_645 . . . ?
C22 C23 C24 N8 0.9(5) . . . . ?
C24 N8 C25 C26 0.2(4) . . . . ?
Co1 N8 C25 C26 -179.8(2) 2_645 . . . ?
C23 C22 C26 C25 1.6(4) . . . . ?
C21 C22 C26 C25 -178.2(3) . . . . ?
N8 C25 C26 C22 -1.0(5) . . . . ?
C30 N2 C27 C21 -177.1(2) . . . . ?
Co1 N2 C27 C21 -5.0(3) . . . . ?
C30 N2 C27 C28 1.7(2) . . . . ?
Co1 N2 C27 C28 173.84(16) . . . . ?
C20 C21 C27 N2 -4.9(4) . . . . ?
C22 C21 C27 N2 171.5(2) . . . . ?
C20 C21 C27 C28 176.4(2) . . . . ?
C22 C21 C27 C28 -7.2(3) . . . . ?
N2 C27 C28 C29 -0.4(3) . . . . ?
C21 C27 C28 C29 178.5(2) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C27 N2 C30 C31 178.2(2) . . . . ?
Co1 N2 C30 C31 6.0(3) . . . . ?
C27 N2 C30 C29 -2.4(2) . . . . ?
Co1 N2 C30 C29 -174.57(16) . . . . ?
C28 C29 C30 N2 2.2(3) . . . . ?
C28 C29 C30 C31 -178.3(2) . . . . ?
N2 C30 C31 C37 4.2(4) . . . . ?
C29 C30 C31 C37 -175.2(2) . . . . ?
N2 C30 C31 C32 -171.6(2) . . . . ?
C29 C30 C31 C32 9.0(3) . . . . ?
C30 C31 C32 C36 -120.2(3) . . . . ?
C37 C31 C32 C36 63.7(3) . . . . ?
C30 C31 C32 C33 62.0(3) . . . . ?
C37 C31 C32 C33 -114.1(3) . . . . ?
C36 C32 C33 C34 1.5(5) . . . . ?
C31 C32 C33 C34 179.4(3) . . . . ?
C35 N6 C34 C33 1.3(6) . . . . ?
C32 C33 C34 N6 -1.9(6) . . . . ?
C34 N6 C35 C36 -0.5(5) . . . . ?
C33 C32 C36 C35 -0.8(4) . . . . ?
C31 C32 C36 C35 -178.6(3) . . . . ?
N6 C35 C36 C32 0.3(5) . . . . ?
C40 N3 C37 C31 -174.8(2) . . . . ?
Co1 N3 C37 C31 1.2(3) . . . . ?
C40 N3 C37 C38 1.9(2) . . . . ?
Co1 N3 C37 C38 177.83(16) . . . . ?
C30 C31 C37 N3 -7.9(4) . . . . ?
C32 C31 C37 N3 167.9(2) . . . . ?
C30 C31 C37 C38 175.9(2) . . . . ?
C32 C31 C37 C38 -8.3(3) . . . . ?
N3 C37 C38 C39 -1.4(3) . . . . ?
C31 C37 C38 C39 175.3(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C37 N3 C40 C6 175.3(2) . . . . ?
Co1 N3 C40 C6 -0.6(3) . . . . ?
C37 N3 C40 C39 -1.7(2) . . . . ?
Co1 N3 C40 C39 -177.66(15) . . . . ?
C7 C6 C40 N3 4.1(4) . . . . ?
C3 C6 C40 N3 -176.3(2) . . . . ?
C7 C6 C40 C39 -179.2(2) . . . . ?
C3 C6 C40 C39 0.3(3) . . . . ?
C38 C39 C40 N3 0.9(3) . . . . ?
C38 C39 C40 C6 -176.2(2) . . . . ?
 
_refine_diff_density_max    0.367
_refine_diff_density_min   -0.453
_refine_diff_density_rms    0.046



