#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509157
loop_
_publ_author_name
'Weyna, David R.'
'Shattock, Tanise'
'Vishweshwar, Peddy'
'Zaworotko, Michael J.'
_publ_section_title
;
 Synthesis and Structural Characterization of Cocrystals and
 Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from
 Solution
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1106
_journal_paper_doi               10.1021/cg800936d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H48 N6 O4'
_chemical_formula_weight         628.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.097(2)
_cell_angle_beta                 98.195(2)
_cell_angle_gamma                106.019(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0768(11)
_cell_length_b                   11.7248(14)
_cell_length_c                   17.443(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1734.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+1.0115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5146
_reflns_number_total             6924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800936dsup2.cif
_cod_data_source_block           ts433d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509157
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O10 O 0.7865(2) 0.20287(15) 0.13817(10) 0.0266(4) Uani 1 1 d .
H10 H 0.8321 0.1851 0.1040 0.032 Uiso 1 1 d R
O11 O 1.2613(2) 0.53368(15) 0.18785(10) 0.0265(4) Uani 1 1 d .
H11 H 1.3071 0.4899 0.1510 0.032 Uiso 1 1 d R
C10 C 0.8831(3) 0.3119(2) 0.18050(13) 0.0181(5) Uani 1 1 d .
C11 C 1.0260(3) 0.3657(2) 0.16118(13) 0.0185(5) Uani 1 1 d .
H11 H 1.0587 0.3270 0.1180 0.022 Uiso 1 1 calc R
C12 C 1.1211(3) 0.4765(2) 0.20523(14) 0.0200(5) Uani 1 1 d .
C13 C 1.0731(3) 0.5329(2) 0.26847(14) 0.0224(5) Uani 1 1 d .
H13 H 1.1375 0.6086 0.2988 0.027 Uiso 1 1 calc R
C14 C 0.9306(3) 0.4774(2) 0.28671(14) 0.0220(5) Uani 1 1 d .
H14 H 0.8980 0.5161 0.3299 0.026 Uiso 1 1 calc R
C15 C 0.8340(3) 0.3669(2) 0.24381(13) 0.0203(5) Uani 1 1 d .
H15 H 0.7366 0.3297 0.2573 0.024 Uiso 1 1 calc R
O20 O 0.2272(2) 0.82378(15) 0.35557(10) 0.0258(4) Uani 1 1 d .
H20 H 0.1779 0.8613 0.3880 0.031 Uiso 1 1 d R
O21 O 0.4993(2) 1.21885(14) 0.31665(10) 0.0246(4) Uani 1 1 d .
H21 H 0.4587 1.2262 0.3608 0.030 Uiso 1 1 d R
C20 C 0.3240(3) 0.8978(2) 0.31810(13) 0.0180(5) Uani 1 1 d .
C21 C 0.3914(3) 0.8451(2) 0.26159(13) 0.0203(5) Uani 1 1 d .
H21 H 0.3673 0.7598 0.2485 0.024 Uiso 1 1 calc R
C22 C 0.4942(3) 0.9192(2) 0.22476(14) 0.0221(5) Uani 1 1 d .
H22 H 0.5410 0.8838 0.1863 0.026 Uiso 1 1 calc R
C23 C 0.5304(3) 1.0445(2) 0.24302(13) 0.0219(5) Uani 1 1 d .
H23 H 0.6016 1.0944 0.2176 0.026 Uiso 1 1 calc R
C24 C 0.4608(3) 1.0955(2) 0.29907(13) 0.0181(5) Uani 1 1 d .
C25 C 0.3573(3) 1.0228(2) 0.33611(13) 0.0173(5) Uani 1 1 d .
H25 H 0.3090 1.0581 0.3738 0.021 Uiso 1 1 calc R
N30 N 0.3560(2) 0.29780(17) 0.43866(11) 0.0178(4) Uani 1 1 d .
N31 N 0.2197(2) 0.38137(18) 0.55726(11) 0.0213(5) Uani 1 1 d .
C30 C 0.3716(3) 0.3903(2) 0.57091(14) 0.0197(5) Uani 1 1 d .
C31 C 0.4410(3) 0.3472(2) 0.51103(13) 0.0176(5) Uani 1 1 d .
C32 C 0.2038(3) 0.2892(2) 0.42468(13) 0.0184(5) Uani 1 1 d .
C33 C 0.1348(3) 0.3308(2) 0.48511(14) 0.0189(5) Uani 1 1 d .
C34 C -0.0343(3) 0.3240(2) 0.47237(16) 0.0278(6) Uani 1 1 d .
H234 H -0.0681 0.3386 0.5189 0.033 Uiso 1 1 d R
H334 H -0.1132 0.2236 0.4273 0.033 Uiso 1 1 d R
H134 H -0.0809 0.3618 0.4299 0.033 Uiso 1 1 d R
C35 C 0.1138(3) 0.2347(2) 0.34229(14) 0.0263(6) Uani 1 1 d .
H235 H 0.0567 0.3050 0.3231 0.032 Uiso 1 1 d R
H335 H 0.1855 0.2149 0.3091 0.032 Uiso 1 1 d R
H135 H 0.0417 0.1831 0.3474 0.032 Uiso 1 1 d R
C36 C 0.6098(3) 0.3536(2) 0.52392(15) 0.0264(6) Uani 1 1 d .
H236 H 0.6829 0.4392 0.5477 0.032 Uiso 1 1 d R
H136 H 0.6268 0.3189 0.5540 0.032 Uiso 1 1 d R
H336 H 0.6546 0.3521 0.4761 0.032 Uiso 1 1 d R
C37 C 0.4631(3) 0.4488(3) 0.65191(14) 0.0300(6) Uani 1 1 d .
H337 H 0.5583 0.5027 0.6497 0.036 Uiso 1 1 d R
H237 H 0.4882 0.3948 0.6776 0.036 Uiso 1 1 d R
H137 H 0.4076 0.4643 0.6913 0.036 Uiso 1 1 d R
N40 N 0.3587(2) 0.25667(18) 0.92670(12) 0.0231(5) Uani 1 1 d .
N41 N 0.3172(2) 0.39932(17) 1.05625(11) 0.0190(4) Uani 1 1 d .
C40 C 0.3811(3) 0.2284(2) 0.99804(14) 0.0205(5) Uani 1 1 d .
C41 C 0.3163(3) 0.3555(2) 0.91917(14) 0.0229(5) Uani 1 1 d .
C42 C 0.2940(3) 0.4277(2) 0.98481(14) 0.0210(5) Uani 1 1 d .
C43 C 0.3611(3) 0.3009(2) 1.06398(14) 0.0190(5) Uani 1 1 d .
C44 C 0.3877(3) 0.2728(2) 1.14481(14) 0.0291(6) Uani 1 1 d .
H244 H 0.3584 0.3280 1.1836 0.035 Uiso 1 1 d R
H144 H 0.3224 0.2080 1.1508 0.035 Uiso 1 1 d R
H344 H 0.4894 0.2711 1.1598 0.035 Uiso 1 1 d R
C45 C 0.4331(3) 0.1190(2) 1.00457(16) 0.0299(6) Uani 1 1 d .
H345 H 0.3960 0.0815 0.9512 0.036 Uiso 1 1 d R
H245 H 0.3828 0.0455 1.0284 0.036 Uiso 1 1 d R
H145 H 0.5503 0.1388 1.0425 0.036 Uiso 1 1 d R
C46 C 0.2950(4) 0.3846(3) 0.83806(15) 0.0364(7) Uani 1 1 d .
H346 H 0.1851 0.3756 0.8255 0.044 Uiso 1 1 d R
H246 H 0.3642 0.4710 0.8416 0.044 Uiso 1 1 d R
H146 H 0.3420 0.3315 0.7990 0.044 Uiso 1 1 d R
C47 C 0.2403(3) 0.5365(2) 0.97811(16) 0.0310(6) Uani 1 1 d .
H347 H 0.3132 0.5962 0.9543 0.037 Uiso 1 1 d R
H247 H 0.1239 0.5214 0.9435 0.037 Uiso 1 1 d R
H147 H 0.2605 0.5670 1.0301 0.037 Uiso 1 1 d R
N50 N 0.9430(2) 0.07724(18) 0.04575(12) 0.0220(5) Uani 1 1 d .
C50 C 0.9949(3) -0.0063(2) 0.07625(14) 0.0220(5) Uani 1 1 d .
C51 C 0.9473(3) 0.0850(2) -0.02997(14) 0.0223(5) Uani 1 1 d .
C52 C 0.8877(3) 0.1791(2) -0.06224(16) 0.0315(6) Uani 1 1 d .
H252 H 0.8522 0.2175 -0.0204 0.038 Uiso 1 1 d R
H152 H 0.9616 0.2256 -0.0881 0.038 Uiso 1 1 d R
H352 H 0.7991 0.1407 -0.1019 0.038 Uiso 1 1 d R
C53 C 0.9876(4) -0.0131(2) 0.16087(14) 0.0323(6) Uani 1 1 d .
H153 H 0.9166 -0.0782 0.1649 0.039 Uiso 1 1 d R
H353 H 1.0781 -0.0050 0.1795 0.039 Uiso 1 1 d R
H253 H 0.9322 0.0307 0.1763 0.039 Uiso 1 1 d R
N60 N 0.0799(2) 0.94620(17) 0.45220(11) 0.0179(4) Uani 1 1 d .
C60 C 0.1506(3) 1.0077(2) 0.52492(13) 0.0175(5) Uani 1 1 d .
C61 C -0.0697(3) 0.9380(2) 0.42654(13) 0.0179(5) Uani 1 1 d .
C62 C -0.1435(3) 0.8686(2) 0.34467(14) 0.0277(6) Uani 1 1 d .
H162 H -0.2305 0.8226 0.3451 0.033 Uiso 1 1 d R
H362 H -0.1511 0.9162 0.3151 0.033 Uiso 1 1 d R
H262 H -0.0623 0.8226 0.3283 0.033 Uiso 1 1 d R
C63 C 0.3175(3) 1.0145(2) 0.55142(15) 0.0264(6) Uani 1 1 d .
H163 H 0.3473 0.9644 0.5123 0.032 Uiso 1 1 d R
H263 H 0.3420 0.9976 0.5996 0.032 Uiso 1 1 d R
H363 H 0.3743 1.0951 0.5659 0.032 Uiso 1 1 d R
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'
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
O10 C10 C11 121.2(2) . .
O10 C10 C15 117.9(2) . .
C11 C10 C15 120.9(2) . .
C10 C11 C12 119.7(2) . .
O11 C12 C13 118.1(2) . .
O11 C12 C11 121.9(2) . .
C13 C12 C11 120.0(2) . .
C14 C13 C12 119.2(2) . .
C13 C14 C15 121.9(2) . .
C14 C15 C10 118.3(2) . .
O20 C20 C21 118.2(2) . .
O20 C20 C25 121.5(2) . .
C21 C20 C25 120.4(2) . .
C22 C21 C20 119.0(2) . .
C21 C22 C23 121.3(2) . .
C24 C23 C22 119.0(2) . .
O21 C24 C25 121.6(2) . .
O21 C24 C23 118.0(2) . .
C25 C24 C23 120.4(2) . .
C24 C25 C20 120.0(2) . .
C31 N30 C32 119.2(2) . .
C30 N31 C33 118.9(2) . .
N31 C30 C31 120.8(2) . .
N31 C30 C37 117.3(2) . .
C31 C30 C37 121.9(2) . .
N30 C31 C30 120.2(2) . .
N30 C31 C36 117.2(2) . .
C30 C31 C36 122.6(2) . .
N30 C32 C33 120.3(2) . .
N30 C32 C35 117.3(2) . .
C33 C32 C35 122.5(2) . .
N31 C33 C32 120.7(2) . .
N31 C33 C34 117.0(2) . .
C32 C33 C34 122.3(2) . .
C40 N40 C41 118.9(2) . .
C42 N41 C43 119.2(2) . .
N40 C40 C43 120.8(2) . .
N40 C40 C45 117.4(2) . .
C43 C40 C45 121.8(2) . .
N40 C41 C42 120.6(2) . .
N40 C41 C46 117.0(2) . .
C42 C41 C46 122.4(2) . .
N41 C42 C41 120.3(2) . .
N41 C42 C47 117.7(2) . .
C41 C42 C47 122.1(2) . .
N41 C43 C40 120.2(2) . .
N41 C43 C44 117.7(2) . .
C40 C43 C44 122.0(2) . .
C50 N50 C51 119.2(2) . .
N50 C50 C51 120.7(2) . 2_755
N50 C50 C53 117.9(2) . .
C51 C50 C53 121.4(2) 2_755 .
N50 C51 C50 120.1(2) . 2_755
N50 C51 C52 117.8(2) . .
C50 C51 C52 122.1(2) 2_755 .
C61 N60 C60 119.1(2) . .
N60 C60 C61 120.6(2) . 2_576
N60 C60 C63 117.4(2) . .
C61 C60 C63 122.0(2) 2_576 .
N60 C61 C60 120.4(2) . 2_576
N60 C61 C62 117.1(2) . .
C60 C61 C62 122.6(2) 2_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O10 C10 1.371(3) .
O11 C12 1.362(3) .
C10 C11 1.388(3) .
C10 C15 1.390(3) .
C11 C12 1.391(3) .
C12 C13 1.390(3) .
C13 C14 1.381(4) .
C14 C15 1.386(3) .
O20 C20 1.361(3) .
O21 C24 1.369(3) .
C20 C21 1.391(3) .
C20 C25 1.392(3) .
C21 C22 1.385(3) .
C22 C23 1.393(3) .
C23 C24 1.390(3) .
C24 C25 1.383(3) .
N30 C31 1.339(3) .
N30 C32 1.341(3) .
N31 C30 1.337(3) .
N31 C33 1.338(3) .
C30 C31 1.399(3) .
C30 C37 1.495(3) .
C31 C36 1.495(3) .
C32 C33 1.398(3) .
C32 C35 1.503(3) .
C33 C34 1.497(3) .
N40 C40 1.334(3) .
N40 C41 1.336(3) .
N41 C42 1.337(3) .
N41 C43 1.338(3) .
C40 C43 1.396(3) .
C40 C45 1.497(3) .
C41 C42 1.398(3) .
C41 C46 1.500(3) .
C42 C47 1.500(3) .
C43 C44 1.494(3) .
N50 C50 1.339(3) .
N50 C51 1.342(3) .
C50 C51 1.399(3) 2_755
C50 C53 1.499(3) .
C51 C50 1.399(3) 2_755
C51 C52 1.498(4) .
N60 C61 1.340(3) .
N60 C60 1.340(3) .
C60 C61 1.395(3) 2_576
C60 C63 1.496(3) .
C61 C60 1.395(3) 2_576
C61 C62 1.500(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10 N50 0.81 2.07 2.816(3) 153.7 .
O11 H11 N41 0.98 1.86 2.787(3) 156.9 1_654
O20 H20 N60 0.91 1.87 2.777(3) 176.8 .
O21 H21 N30 0.90 1.97 2.824(3) 156.6 1_565
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_4
O10 C10 C11 C12 179.9(2) .
C15 C10 C11 C12 -0.5(3) .
C10 C11 C12 O11 -179.0(2) .
C10 C11 C12 C13 0.2(3) .
O11 C12 C13 C14 179.3(2) .
C11 C12 C13 C14 0.0(3) .
C12 C13 C14 C15 0.1(4) .
C13 C14 C15 C10 -0.4(3) .
O10 C10 C15 C14 -179.7(2) .
C11 C10 C15 C14 0.6(3) .
O20 C20 C21 C22 -177.9(2) .
C25 C20 C21 C22 1.2(3) .
C20 C21 C22 C23 -0.3(4) .
C21 C22 C23 C24 -0.4(4) .
C22 C23 C24 O21 179.4(2) .
C22 C23 C24 C25 0.0(3) .
O21 C24 C25 C20 -178.4(2) .
C23 C24 C25 C20 0.9(3) .
O20 C20 C25 C24 177.5(2) .
C21 C20 C25 C24 -1.5(3) .
C33 N31 C30 C31 -0.2(3) .
C33 N31 C30 C37 179.2(2) .
C32 N30 C31 C30 -0.7(3) .
C32 N30 C31 C36 179.4(2) .
N31 C30 C31 N30 1.0(3) .
C37 C30 C31 N30 -178.4(2) .
N31 C30 C31 C36 -179.1(2) .
C37 C30 C31 C36 1.5(4) .
C31 N30 C32 C33 -0.3(3) .
C31 N30 C32 C35 179.2(2) .
C30 N31 C33 C32 -0.8(3) .
C30 N31 C33 C34 -179.4(2) .
N30 C32 C33 N31 1.0(3) .
C35 C32 C33 N31 -178.4(2) .
N30 C32 C33 C34 179.5(2) .
C35 C32 C33 C34 0.2(4) .
C41 N40 C40 C43 -0.2(4) .
C41 N40 C40 C45 -178.2(2) .
C40 N40 C41 C42 -0.7(4) .
C40 N40 C41 C46 179.1(2) .
C43 N41 C42 C41 -0.4(4) .
C43 N41 C42 C47 178.2(2) .
N40 C41 C42 N41 1.0(4) .
C46 C41 C42 N41 -178.7(2) .
N40 C41 C42 C47 -177.5(2) .
C46 C41 C42 C47 2.7(4) .
C42 N41 C43 C40 -0.5(3) .
C42 N41 C43 C44 179.3(2) .
N40 C40 C43 N41 0.8(4) .
C45 C40 C43 N41 178.7(2) .
N40 C40 C43 C44 -179.0(2) .
C45 C40 C43 C44 -1.1(4) .
C51 N50 C50 C51 -0.2(4) 2_755
C51 N50 C50 C53 -179.6(2) .
C50 N50 C51 C50 0.2(4) 2_755
C50 N50 C51 C52 179.7(2) .
C61 N60 C60 C61 0.3(4) 2_576
C61 N60 C60 C63 179.8(2) .
C60 N60 C61 C60 -0.3(4) 2_576
C60 N60 C61 C62 179.7(2) .
