#------------------------------------------------------------------------------
#$Date: 2017-11-02 02:17:07 +0200 (Thu, 02 Nov 2017) $
#$Revision: 202488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/66/4126668.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_4126668
loop_
_publ_author_name
'Hashikawa, Yoshifumi'
'Murata, Michihisa'
'Wakamiya, Atsushi'
'Murata, Yasujiro'
_publ_section_title
;
 Palladium-Catalyzed Cyclization: Regioselectivity and Structure of
 Arene-Fused C60 Derivatives.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09459
_journal_year                    2017
_chemical_formula_sum            'C85 H29 N2 O2'
_chemical_formula_weight         1110.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.8611(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8066(12)
_cell_length_b                   23.950(3)
_cell_length_c                   19.315(2)
_cell_measurement_reflns_used    8426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      1.39
_cell_volume                     4808.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23075
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9918
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0663
_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)+(0.0732P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                4494
_reflns_number_total             8426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b09459_si_005.cif
_cod_data_source_block           12mr_0m
_cod_original_cell_volume        4808.8(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4126668
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1704(4) 0.24406(17) 0.3221(2) 0.0268(10) Uani 1 1 d . A .
H1 H 0.2487 0.2554 0.3130 0.032 Uiso 1 1 calc R . .
C2 C 0.1510(3) 0.19000(18) 0.3289(2) 0.0274(10) Uani 1 1 d . . .
H2 H 0.2144 0.1647 0.3220 0.033 Uiso 1 1 calc R . .
H70 H -0.0860 0.2928 0.1913 0.033 Uiso 1 1 d R . .
C71 C -0.0246(4) 0.35987(16) 0.1449(2) 0.0270(10) Uani 1 1 d . A .
H71 H -0.0852 0.3565 0.0990 0.032 Uiso 1 1 calc R . .
C72 C 0.0652(4) 0.40227(17) 0.1583(2) 0.0279(10) Uani 1 1 d . . .
H72 H 0.0662 0.4288 0.1219 0.033 Uiso 1 1 calc R . .
C73 C 0.1539(4) 0.40585(16) 0.2254(2) 0.0254(10) Uani 1 1 d . A .
C74 C -0.1980(4) -0.00690(17) 0.3252(3) 0.0378(12) Uani 1 1 d . A .
C75 C -0.2136(6) -0.0637(2) 0.2913(3) 0.0714(18) Uani 1 1 d . . .
H75 H -0.2456 -0.0898 0.3215 0.107 Uiso 1 1 calc R . .
H75A H -0.1303 -0.0768 0.2866 0.107 Uiso 1 1 calc R . .
H75B H -0.2751 -0.0617 0.2435 0.107 Uiso 1 1 calc R . .
C76 C -0.3271(4) 0.0178(2) 0.3240(3) 0.0696(17) Uani 1 1 d . . .
H76 H -0.3799 0.0209 0.2741 0.104 Uiso 1 1 calc R . .
H76A H -0.3147 0.0549 0.3461 0.104 Uiso 1 1 calc R . .
H76B H -0.3704 -0.0065 0.3510 0.104 Uiso 1 1 calc R . .
C77 C -0.1168(5) -0.0147(2) 0.4027(3) 0.0550(14) Uani 1 1 d . . .
H77 H -0.1088 0.0211 0.4282 0.082 Uiso 1 1 calc R . .
H77A H -0.0312 -0.0282 0.4029 0.082 Uiso 1 1 calc R . .
H77B H -0.1584 -0.0419 0.4269 0.082 Uiso 1 1 calc R . .
C78 C 0.2577(4) 0.45021(16) 0.2435(2) 0.0310(10) Uani 1 1 d . . .
C79 C 0.3427(7) 0.4446(4) 0.1949(5) 0.065(3) Uani 0.670(7) 1 d P A 1
H79 H 0.3997 0.4771 0.2007 0.098 Uiso 0.670(7) 1 calc PR A 1
H79A H 0.2898 0.4424 0.1449 0.098 Uiso 0.670(7) 1 calc PR A 1
H79B H 0.3944 0.4106 0.2071 0.098 Uiso 0.670(7) 1 calc PR A 1
C80 C 0.1930(7) 0.5089(3) 0.2285(4) 0.049(2) Uani 0.670(7) 1 d P A 1
H80 H 0.2594 0.5379 0.2405 0.074 Uiso 0.670(7) 1 calc PR A 1
H80A H 0.1333 0.5138 0.2581 0.074 Uiso 0.670(7) 1 calc PR A 1
H80B H 0.1459 0.5118 0.1775 0.074 Uiso 0.670(7) 1 calc PR A 1
C81 C 0.3314(7) 0.4496(3) 0.3239(4) 0.053(3) Uani 0.670(7) 1 d P A 1
H81 H 0.3732 0.4132 0.3364 0.080 Uiso 0.670(7) 1 calc PR A 1
H81A H 0.2712 0.4560 0.3529 0.080 Uiso 0.670(7) 1 calc PR A 1
H81B H 0.3968 0.4791 0.3336 0.080 Uiso 0.670(7) 1 calc PR A 1
C82 C 0.2664(17) 0.4834(7) 0.1781(9) 0.063(5) Uiso 0.330(7) 1 d P A 2
H82 H 0.1829 0.5007 0.1555 0.094 Uiso 0.330(7) 1 calc PR A 2
H82A H 0.2900 0.4585 0.1436 0.094 Uiso 0.330(7) 1 calc PR A 2
H82B H 0.3319 0.5126 0.1930 0.094 Uiso 0.330(7) 1 calc PR A 2
C83 C 0.2347(15) 0.4841(6) 0.2963(9) 0.052(5) Uiso 0.330(7) 1 d P A 2
H83 H 0.3105 0.5073 0.3168 0.078 Uiso 0.330(7) 1 calc PR A 2
H83A H 0.2169 0.4609 0.3343 0.078 Uiso 0.330(7) 1 calc PR A 2
H83B H 0.1604 0.5080 0.2754 0.078 Uiso 0.330(7) 1 calc PR A 2
C84 C 0.3904(12) 0.4162(6) 0.2736(8) 0.043(4) Uiso 0.330(7) 1 d P A 2
H84 H 0.4623 0.4425 0.2875 0.065 Uiso 0.330(7) 1 calc PR A 2
H84A H 0.4033 0.3912 0.2360 0.065 Uiso 0.330(7) 1 calc PR A 2
H84B H 0.3863 0.3941 0.3157 0.065 Uiso 0.330(7) 1 calc PR A 2
N1 N 0.1527(3) 0.36925(13) 0.27764(18) 0.0256(8) Uani 1 1 d . . .
N2 N -0.0799(3) 0.07861(14) 0.32649(18) 0.0298(9) Uani 1 1 d . A .
O1 O 0.1732(3) 0.11433(12) 0.44511(16) 0.0399(8) Uani 1 1 d . . .
O2 O 0.3149(3) 0.21148(13) 0.46525(16) 0.0388(8) Uani 1 1 d . . .
C3 C 0.0348(4) 0.16627(16) 0.3467(2) 0.0256(10) Uani 1 1 d . A .
C4 C 0.0773(4) 0.14319(17) 0.4255(2) 0.0290(10) Uani 1 1 d . . .
C5 C -0.0070(4) 0.15439(15) 0.4724(2) 0.0256(10) Uani 1 1 d . A .
C6 C 0.0367(4) 0.16542(16) 0.5461(2) 0.0284(10) Uani 1 1 d . . .
C7 C 0.1435(4) 0.20346(17) 0.5862(2) 0.0288(10) Uani 1 1 d . . .
C8 C 0.2173(3) 0.24078(19) 0.5593(2) 0.0311(11) Uani 1 1 d . A .
C9 C 0.2501(4) 0.24453(19) 0.4872(2) 0.0314(11) Uani 1 1 d . . .
C10 C 0.2041(3) 0.30325(17) 0.4611(2) 0.0265(10) Uani 1 1 d . . .
C11 C 0.1160(3) 0.32106(16) 0.3985(2) 0.0236(10) Uani 1 1 d . A .
C12 C 0.0757(3) 0.28870(16) 0.3281(2) 0.0237(9) Uani 1 1 d . . .
C13 C -0.0536(3) 0.26517(16) 0.32986(19) 0.0184(9) Uani 1 1 d . A .
C14 C -0.0688(3) 0.20988(16) 0.3439(2) 0.0225(9) Uani 1 1 d . . .
C15 C -0.1735(4) 0.19302(16) 0.3713(2) 0.0223(9) Uani 1 1 d . A .
C16 C -0.1433(4) 0.16007(15) 0.4371(2) 0.0237(10) Uani 1 1 d . . .
C17 C -0.2308(4) 0.15960(16) 0.4777(2) 0.0258(10) Uani 1 1 d . A .
C18 C -0.1865(4) 0.15979(16) 0.5547(2) 0.0258(10) Uani 1 1 d . . .
C19 C -0.0547(4) 0.16483(16) 0.5873(2) 0.0273(10) Uani 1 1 d . A .
C20 C -0.0108(4) 0.19691(17) 0.6515(2) 0.0293(10) Uani 1 1 d . . .
C21 C 0.1094(4) 0.22198(18) 0.6505(2) 0.0310(11) Uani 1 1 d . A .
C22 C 0.1385(4) 0.27455(19) 0.6808(2) 0.0311(11) Uani 1 1 d . . .
C23 C 0.2028(4) 0.31359(19) 0.6476(2) 0.0334(11) Uani 1 1 d . A .
C24 C 0.2379(3) 0.29629(18) 0.5874(2) 0.0310(11) Uani 1 1 d . . .
C25 C 0.2205(4) 0.33416(18) 0.5266(2) 0.0302(10) Uani 1 1 d . A .
C26 C 0.0630(4) 0.40193(17) 0.4651(2) 0.0302(11) Uani 1 1 d . A .
C27 C 0.0303(4) 0.36652(16) 0.4046(2) 0.0249(10) Uani 1 1 d . . .
C28 C -0.1072(4) 0.35982(16) 0.3672(2) 0.0243(10) Uani 1 1 d . A .
C29 C -0.1481(4) 0.30542(16) 0.33665(19) 0.0216(9) Uani 1 1 d . . .
C30 C -0.2674(3) 0.28498(16) 0.33844(19) 0.0218(9) Uani 1 1 d . A .
C31 C -0.2793(3) 0.22771(16) 0.3583(2) 0.0229(9) Uani 1 1 d . . .
C32 C -0.3725(3) 0.22590(17) 0.3994(2) 0.0233(9) Uani 1 1 d . A .
C33 C -0.3495(4) 0.19097(16) 0.4588(2) 0.0269(10) Uani 1 1 d . . .
C34 C -0.3783(4) 0.21015(17) 0.5232(2) 0.0270(10) Uani 1 1 d . A .
C35 C -0.2772(4) 0.18948(17) 0.5837(2) 0.0277(10) Uani 1 1 d . A .
C36 C -0.2350(4) 0.22180(17) 0.6449(2) 0.0254(10) Uani 1 1 d . . .
C37 C -0.0984(4) 0.22503(18) 0.6809(2) 0.0310(11) Uani 1 1 d . A .
C38 C -0.0697(4) 0.28059(17) 0.7088(2) 0.0295(10) Uani 1 1 d . . .
C39 C 0.0466(4) 0.30495(19) 0.7088(2) 0.0346(11) Uani 1 1 d . A .
C40 C 0.0510(4) 0.36279(19) 0.6890(2) 0.0350(11) Uani 1 1 d . . .
C41 C 0.1480(4) 0.36808(19) 0.6506(2) 0.0357(11) Uani 1 1 d . A .
C42 C 0.1271(4) 0.40359(18) 0.5912(2) 0.0348(11) Uani 1 1 d . . .
C43 C 0.0090(4) 0.43407(17) 0.5678(2) 0.0369(12) Uani 1 1 d . A .
C44 C -0.0303(4) 0.43305(16) 0.4895(2) 0.0312(11) Uani 1 1 d . . .
C45 C -0.1582(4) 0.42896(16) 0.4523(2) 0.0331(11) Uani 1 1 d . A .
C46 C -0.1970(4) 0.39237(16) 0.3910(2) 0.0267(10) Uani 1 1 d . . .
C47 C -0.3225(4) 0.37074(17) 0.3898(2) 0.0297(10) Uani 1 1 d . A .
C48 C -0.3567(3) 0.31764(18) 0.3647(2) 0.0259(10) Uani 1 1 d . . .
C49 C -0.4233(3) 0.28080(18) 0.4019(2) 0.0262(10) Uani 1 1 d . A .
C50 C -0.4526(3) 0.29908(18) 0.4638(2) 0.0304(11) Uani 1 1 d . . .
C51 C -0.4287(4) 0.26256(18) 0.5262(2) 0.0303(11) Uani 1 1 d . A .
C52 C -0.3835(4) 0.29675(18) 0.5898(2) 0.0301(10) Uani 1 1 d . . .
C53 C -0.2887(4) 0.27590(18) 0.6479(2) 0.0300(10) Uani 1 1 d . A .
C54 C -0.1882(4) 0.31271(19) 0.6875(2) 0.0322(11) Uani 1 1 d . A .
C55 C -0.1840(4) 0.36739(18) 0.6672(2) 0.0330(11) Uani 1 1 d . . .
C56 C -0.0615(4) 0.39340(18) 0.6676(2) 0.0337(11) Uani 1 1 d . A .
C57 C -0.0839(5) 0.43017(17) 0.6052(2) 0.0392(12) Uani 1 1 d . . .
C58 C -0.2192(4) 0.42685(17) 0.5665(2) 0.0362(11) Uani 1 1 d . A .
C59 C -0.2568(4) 0.42735(17) 0.4909(2) 0.0345(11) Uani 1 1 d . . .
C60 C -0.3583(4) 0.39087(17) 0.4525(2) 0.0305(10) Uani 1 1 d . A .
C61 C -0.4200(4) 0.35537(18) 0.4894(2) 0.0318(11) Uani 1 1 d . A .
C62 C -0.3791(4) 0.35428(18) 0.5677(2) 0.0312(10) Uani 1 1 d . A .
C63 C -0.2816(4) 0.38880(18) 0.6049(2) 0.0332(11) Uani 1 1 d . A .
C64 C -0.0204(4) 0.11749(17) 0.2974(2) 0.0265(10) Uani 1 1 d . . .
C65 C -0.0107(4) 0.11460(17) 0.2274(2) 0.0281(10) Uani 1 1 d . A .
H65 H 0.0316 0.1431 0.2083 0.034 Uiso 1 1 calc R . .
C66 C -0.0647(4) 0.06888(17) 0.1861(2) 0.0333(11) Uani 1 1 d . . .
H66 H -0.0601 0.0652 0.1379 0.040 Uiso 1 1 calc R A .
C67 C -0.1259(4) 0.02839(17) 0.2167(2) 0.0355(11) Uani 1 1 d . A .
H67 H -0.1635 -0.0033 0.1893 0.043 Uiso 1 1 calc R . .
C68 C -0.1318(4) 0.03420(17) 0.2871(2) 0.0290(10) Uani 1 1 d . . .
C69 C 0.0646(3) 0.32890(16) 0.2648(2) 0.0218(9) Uani 1 1 d . A .
C70 C -0.0252(4) 0.32240(16) 0.1990(2) 0.0253(10) Uani 1 1 d . . .
C85 C 0.1629(4) 0.38508(17) 0.5277(2) 0.0308(11) Uani 1 1 d . A .
C86 C 0.5809(5) 0.0373(2) 0.4831(3) 0.0563(15) Uani 1 1 d . . .
H86 H 0.6389 0.0632 0.4717 0.068 Uiso 1 1 calc R . .
C87 C 0.4560(5) 0.0519(2) 0.4722(3) 0.0529(14) Uani 1 1 d . . .
H87 H 0.4262 0.0874 0.4528 0.064 Uiso 1 1 calc R . .
C88 C 0.6264(5) -0.0145(2) 0.5105(3) 0.0569(15) Uani 1 1 d . . .
H88 H 0.7142 -0.0240 0.5172 0.068 Uiso 1 1 calc 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
C2 C1 C12 123.9(4) . .
C1 C2 C3 123.9(4) . .
C70 C71 C72 119.1(4) . .
C71 C72 C73 119.4(4) . .
N1 C73 C72 121.1(4) . .
N1 C73 C78 116.4(3) . .
C72 C73 C78 122.6(4) . .
C75 C74 C76 110.8(4) . .
C75 C74 C68 112.8(4) . .
C76 C74 C68 107.1(4) . .
C75 C74 C77 106.5(4) . .
C76 C74 C77 110.1(4) . .
C68 C74 C77 109.5(4) . .
C83 C78 C79 142.0(8) . .
C83 C78 C73 108.2(7) . .
C79 C78 C73 109.6(4) . .
C83 C78 C82 111.8(10) . .
C79 C78 C82 48.1(7) . .
C73 C78 C82 112.7(7) . .
C83 C78 C81 53.7(7) . .
C79 C78 C81 113.4(5) . .
C73 C78 C81 111.9(4) . .
C82 C78 C81 135.4(7) . .
C83 C78 C80 56.3(7) . .
C79 C78 C80 106.6(5) . .
C73 C78 C80 108.9(4) . .
C82 C78 C80 60.0(7) . .
C81 C78 C80 106.2(5) . .
C83 C78 C84 110.7(9) . .
C79 C78 C84 62.7(6) . .
C73 C78 C84 105.0(6) . .
C82 C78 C84 108.3(9) . .
C81 C78 C84 57.8(6) . .
C80 C78 C84 146.1(6) . .
C69 N1 C73 119.2(3) . .
C68 N2 C64 119.3(4) . .
C2 C3 C14 112.7(3) . .
C2 C3 C64 110.9(3) . .
C14 C3 C64 110.2(3) . .
C2 C3 C4 108.4(3) . .
C14 C3 C4 107.1(3) . .
C64 C3 C4 107.3(3) . .
O1 C4 C5 121.9(4) . .
O1 C4 C3 120.2(4) . .
C5 C4 C3 117.8(3) . .
C6 C5 C16 118.6(4) . .
C6 C5 C4 124.5(4) . .
C16 C5 C4 116.6(4) . .
C5 C6 C19 118.2(4) . .
C5 C6 C7 129.5(4) . .
C19 C6 C7 105.6(3) . .
C8 C7 C21 115.3(4) . .
C8 C7 C6 129.3(4) . .
C21 C7 C6 106.6(3) . .
C7 C8 C24 120.1(4) . .
C7 C8 C9 132.6(4) . .
C24 C8 C9 103.9(4) . .
O2 C9 C8 125.5(4) . .
O2 C9 C10 130.8(4) . .
C8 C9 C10 102.6(4) . .
C11 C10 C25 120.0(4) . .
C11 C10 C9 130.9(4) . .
C25 C10 C9 103.5(4) . .
C10 C11 C27 117.4(4) . .
C10 C11 C12 125.6(4) . .
C27 C11 C12 114.9(3) . .
C1 C12 C13 112.8(3) . .
C1 C12 C11 113.3(3) . .
C13 C12 C11 102.1(3) . .
C1 C12 C69 106.9(3) . .
C13 C12 C69 112.2(3) . .
C11 C12 C69 109.5(3) . .
C14 C13 C29 120.2(3) . .
C14 C13 C12 121.7(3) . .
C29 C13 C12 115.8(3) . .
C13 C14 C15 119.7(3) . .
C13 C14 C3 122.9(3) . .
C15 C14 C3 116.2(3) . .
C31 C15 C14 117.5(3) . .
C31 C15 C16 117.5(4) . .
C14 C15 C16 117.7(3) . .
C17 C16 C5 119.8(4) . .
C17 C16 C15 118.3(4) . .
C5 C16 C15 114.7(3) . .
C16 C17 C18 120.1(4) . .
C16 C17 C33 123.4(4) . .
C18 C17 C33 106.4(4) . .
C19 C18 C17 118.6(4) . .
C19 C18 C35 120.0(4) . .
C17 C18 C35 109.6(4) . .
C18 C19 C20 119.7(4) . .
C18 C19 C6 121.7(4) . .
C20 C19 C6 111.3(4) . .
C37 C20 C19 120.7(4) . .
C37 C20 C21 121.2(4) . .
C19 C20 C21 107.5(4) . .
C22 C21 C20 118.4(4) . .
C22 C21 C7 123.7(4) . .
C20 C21 C7 108.9(4) . .
C21 C22 C23 119.3(4) . .
C21 C22 C39 120.9(4) . .
C23 C22 C39 107.9(4) . .
C24 C23 C22 117.7(4) . .
C24 C23 C41 121.1(4) . .
C22 C23 C41 108.7(4) . .
C23 C24 C8 123.2(4) . .
C23 C24 C25 119.2(4) . .
C8 C24 C25 107.5(4) . .
C85 C25 C10 121.7(4) . .
C85 C25 C24 120.0(4) . .
C10 C25 C24 110.4(4) . .
C27 C26 C44 123.1(4) . .
C27 C26 C85 119.2(4) . .
C44 C26 C85 107.6(4) . .
C26 C27 C11 119.8(4) . .
C26 C27 C28 117.6(4) . .
C11 C27 C28 117.2(3) . .
C46 C28 C29 117.8(3) . .
C46 C28 C27 118.0(4) . .
C29 C28 C27 116.9(3) . .
C30 C29 C13 117.0(3) . .
C30 C29 C28 119.3(3) . .
C13 C29 C28 119.7(3) . .
C29 C30 C48 122.3(4) . .
C29 C30 C31 119.6(3) . .
C48 C30 C31 107.9(3) . .
C15 C31 C30 119.5(3) . .
C15 C31 C32 123.4(4) . .
C30 C31 C32 107.6(3) . .
C33 C32 C49 120.7(4) . .
C33 C32 C31 118.6(4) . .
C49 C32 C31 108.8(3) . .
C32 C33 C34 119.4(4) . .
C32 C33 C17 118.0(4) . .
C34 C33 C17 109.5(4) . .
C51 C34 C33 120.6(4) . .
C51 C34 C35 119.8(4) . .
C33 C34 C35 107.1(3) . .
C36 C35 C18 120.5(4) . .
C36 C35 C34 119.8(4) . .
C18 C35 C34 107.3(3) . .
C35 C36 C53 120.0(4) . .
C35 C36 C37 119.6(4) . .
C53 C36 C37 107.7(4) . .
C20 C37 C38 119.8(4) . .
C20 C37 C36 119.5(4) . .
C38 C37 C36 108.4(4) . .
C39 C38 C37 119.5(4) . .
C39 C38 C54 120.4(4) . .
C37 C38 C54 107.5(3) . .
C38 C39 C40 120.0(4) . .
C38 C39 C22 120.2(4) . .
C40 C39 C22 107.9(4) . .
C56 C40 C39 119.9(4) . .
C56 C40 C41 120.1(4) . .
C39 C40 C41 107.6(4) . .
C42 C41 C23 119.6(4) . .
C42 C41 C40 119.8(4) . .
C23 C41 C40 107.8(4) . .
C41 C42 C43 120.0(4) . .
C41 C42 C85 119.2(4) . .
C43 C42 C85 108.0(4) . .
C57 C43 C42 120.6(4) . .
C57 C43 C44 119.5(4) . .
C42 C43 C44 107.5(4) . .
C45 C44 C26 119.2(4) . .
C45 C44 C43 120.6(4) . .
C26 C44 C43 108.6(4) . .
C44 C45 C46 119.8(4) . .
C44 C45 C59 120.3(4) . .
C46 C45 C59 108.4(4) . .
C28 C46 C45 122.1(4) . .
C28 C46 C47 121.4(4) . .
C45 C46 C47 107.0(4) . .
C48 C47 C46 119.8(4) . .
C48 C47 C60 119.6(4) . .
C46 C47 C60 109.3(4) . .
C47 C48 C30 119.1(4) . .
C47 C48 C49 120.7(4) . .
C30 C48 C49 108.4(4) . .
C50 C49 C32 119.9(4) . .
C50 C49 C48 119.8(4) . .
C32 C49 C48 107.3(3) . .
C49 C50 C61 119.8(4) . .
C49 C50 C51 119.6(4) . .
C61 C50 C51 107.8(4) . .
C34 C51 C52 120.4(4) . .
C34 C51 C50 119.8(4) . .
C52 C51 C50 107.8(4) . .
C53 C52 C51 119.1(4) . .
C53 C52 C62 120.3(4) . .
C51 C52 C62 108.6(4) . .
C52 C53 C36 120.8(4) . .
C52 C53 C54 119.3(4) . .
C36 C53 C54 108.7(4) . .
C55 C54 C53 120.6(4) . .
C55 C54 C38 119.4(4) . .
C53 C54 C38 107.7(4) . .
C54 C55 C63 119.9(4) . .
C54 C55 C56 120.4(4) . .
C63 C55 C56 107.7(4) . .
C40 C56 C57 120.1(4) . .
C40 C56 C55 119.8(4) . .
C57 C56 C55 107.9(4) . .
C43 C57 C58 120.3(4) . .
C43 C57 C56 119.3(4) . .
C58 C57 C56 108.0(4) . .
C59 C58 C57 120.0(4) . .
C59 C58 C63 119.6(4) . .
C57 C58 C63 108.3(4) . .
C58 C59 C60 119.6(4) . .
C58 C59 C45 119.2(4) . .
C60 C59 C45 108.2(4) . .
C61 C60 C59 120.8(4) . .
C61 C60 C47 119.9(4) . .
C59 C60 C47 107.0(4) . .
C60 C61 C50 120.0(4) . .
C60 C61 C62 119.4(4) . .
C50 C61 C62 108.4(4) . .
C63 C62 C52 120.0(4) . .
C63 C62 C61 120.2(4) . .
C52 C62 C61 107.4(4) . .
C62 C63 C58 120.4(4) . .
C62 C63 C55 119.8(4) . .
C58 C63 C55 108.1(4) . .
N2 C64 C65 123.2(4) . .
N2 C64 C3 115.0(4) . .
C65 C64 C3 121.8(4) . .
C64 C65 C66 118.0(4) . .
C65 C66 C67 118.6(4) . .
C68 C67 C66 120.1(4) . .
N2 C68 C67 120.8(4) . .
N2 C68 C74 114.8(4) . .
C67 C68 C74 124.4(4) . .
N1 C69 C70 122.7(4) . .
N1 C69 C12 114.2(3) . .
C70 C69 C12 123.0(3) . .
C71 C70 C69 118.4(4) . .
C25 C85 C26 118.3(4) . .
C25 C85 C42 120.8(4) . .
C26 C85 C42 108.2(4) . .
C87 C86 C88 121.7(5) . .
C86 C87 C88 118.8(5) . 3_656
C87 C88 C86 119.6(5) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.324(5) .
C1 C12 1.506(5) .
C2 C3 1.502(5) .
C71 C70 1.378(5) .
C71 C72 1.379(5) .
C72 C73 1.389(5) .
C73 N1 1.339(5) .
C73 C78 1.515(5) .
C74 C75 1.500(6) .
C74 C76 1.509(6) .
C74 C68 1.520(6) .
C74 C77 1.525(6) .
C78 C83 1.377(15) .
C78 C79 1.488(8) .
C78 C82 1.518(17) .
C78 C81 1.539(8) .
C78 C80 1.561(8) .
C78 C84 1.614(13) .
N1 C69 1.332(5) .
N2 C68 1.338(5) .
N2 C64 1.339(5) .
O1 C4 1.217(4) .
O2 C9 1.208(5) .
C3 C14 1.522(5) .
C3 C64 1.522(5) .
C3 C4 1.565(6) .
C4 C5 1.475(5) .
C5 C6 1.397(5) .
C5 C16 1.450(5) .
C6 C19 1.427(5) .
C6 C7 1.507(6) .
C7 C8 1.390(5) .
C7 C21 1.458(6) .
C8 C24 1.431(6) .
C8 C9 1.530(6) .
C9 C10 1.530(6) .
C10 C11 1.385(5) .
C10 C25 1.435(6) .
C11 C27 1.454(5) .
C11 C12 1.521(5) .
C12 C13 1.515(5) .
C12 C69 1.536(5) .
C13 C14 1.371(5) .
C13 C29 1.437(5) .
C14 C15 1.431(5) .
C15 C31 1.380(5) .
C15 C16 1.456(5) .
C16 C17 1.383(5) .
C17 C18 1.432(5) .
C17 C33 1.445(5) .
C18 C19 1.397(5) .
C18 C35 1.443(5) .
C19 C20 1.425(6) .
C20 C37 1.402(6) .
C20 C21 1.436(5) .
C21 C22 1.388(6) .
C22 C23 1.419(6) .
C22 C39 1.450(6) .
C23 C24 1.382(6) .
C23 C41 1.441(6) .
C24 C25 1.454(6) .
C25 C85 1.372(6) .
C26 C27 1.408(5) .
C26 C44 1.433(6) .
C26 C85 1.442(6) .
C27 C28 1.473(5) .
C28 C46 1.416(5) .
C28 C29 1.449(5) .
C29 C30 1.388(5) .
C30 C48 1.438(5) .
C30 C31 1.440(5) .
C31 C32 1.444(5) .
C32 C33 1.386(5) .
C32 C49 1.431(5) .
C33 C34 1.439(5) .
C34 C51 1.376(5) .
C34 C35 1.451(5) .
C35 C36 1.383(5) .
C36 C53 1.428(5) .
C36 C37 1.452(5) .
C37 C38 1.437(5) .
C38 C39 1.386(6) .
C38 C54 1.454(6) .
C39 C40 1.441(6) .
C40 C56 1.383(6) .
C40 C41 1.446(6) .
C41 C42 1.396(6) .
C42 C43 1.432(6) .
C42 C85 1.453(6) .
C43 C57 1.390(6) .
C43 C44 1.455(6) .
C44 C45 1.376(6) .
C45 C46 1.440(6) .
C45 C59 1.458(6) .
C46 C47 1.446(5) .
C47 C48 1.375(5) .
C47 C60 1.449(6) .
C48 C49 1.447(5) .
C49 C50 1.388(5) .
C50 C61 1.446(6) .
C50 C51 1.455(6) .
C51 C52 1.446(6) .
C52 C53 1.389(6) .
C52 C62 1.447(6) .
C53 C54 1.445(6) .
C54 C55 1.372(6) .
C55 C63 1.460(6) .
C55 C56 1.461(6) .
C56 C57 1.458(6) .
C57 C58 1.451(6) .
C58 C59 1.405(6) .
C58 C63 1.452(6) .
C59 C60 1.439(6) .
C60 C61 1.392(6) .
C61 C62 1.456(6) .
C62 C63 1.377(6) .
C64 C65 1.386(5) .
C65 C66 1.387(5) .
C66 C67 1.393(6) .
C67 C68 1.386(6) .
C69 C70 1.381(5) .
C86 C87 1.354(6) .
C86 C88 1.384(7) .
C87 C88 1.366(7) 3_656
C88 C87 1.366(7) 3_656
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
C12 C1 C2 C3 -2.9(6) .
C70 C71 C72 C73 0.9(6) .
C71 C72 C73 N1 -0.9(6) .
C71 C72 C73 C78 178.3(3) .
N1 C73 C78 C83 -65.6(9) .
C72 C73 C78 C83 115.2(9) .
N1 C73 C78 C79 118.5(5) .
C72 C73 C78 C79 -60.8(6) .
N1 C73 C78 C82 170.2(8) .
C72 C73 C78 C82 -9.0(9) .
N1 C73 C78 C81 -8.2(6) .
C72 C73 C78 C81 172.5(5) .
N1 C73 C78 C80 -125.3(5) .
C72 C73 C78 C80 55.5(6) .
N1 C73 C78 C84 52.6(7) .
C72 C73 C78 C84 -126.6(7) .
C72 C73 N1 C69 -0.1(6) .
C78 C73 N1 C69 -179.3(3) .
C1 C2 C3 C14 9.6(6) .
C1 C2 C3 C64 133.8(4) .
C1 C2 C3 C4 -108.7(4) .
C2 C3 C4 O1 -46.4(5) .
C14 C3 C4 O1 -168.2(4) .
C64 C3 C4 O1 73.4(4) .
C2 C3 C4 C5 137.7(4) .
C14 C3 C4 C5 15.9(5) .
C64 C3 C4 C5 -102.5(4) .
O1 C4 C5 C6 40.5(6) .
C3 C4 C5 C6 -143.7(4) .
O1 C4 C5 C16 -146.4(4) .
C3 C4 C5 C16 29.4(5) .
C16 C5 C6 C19 18.9(5) .
C4 C5 C6 C19 -168.1(4) .
C16 C5 C6 C7 -128.0(4) .
C4 C5 C6 C7 45.0(6) .
C5 C6 C7 C8 6.4(7) .
C19 C6 C7 C8 -143.6(4) .
C5 C6 C7 C21 151.6(4) .
C19 C6 C7 C21 1.5(4) .
C21 C7 C8 C24 -9.6(5) .
C6 C7 C8 C24 133.1(4) .
C21 C7 C8 C9 -165.2(4) .
C6 C7 C8 C9 -22.5(7) .
C7 C8 C9 O2 -66.7(6) .
C24 C8 C9 O2 134.9(4) .
C7 C8 C9 C10 123.7(5) .
C24 C8 C9 C10 -34.7(4) .
O2 C9 C10 C11 69.0(6) .
C8 C9 C10 C11 -122.2(4) .
O2 C9 C10 C25 -138.5(4) .
C8 C9 C10 C25 30.3(4) .
C25 C10 C11 C27 -8.5(5) .
C9 C10 C11 C27 140.3(4) .
C25 C10 C11 C12 -171.4(3) .
C9 C10 C11 C12 -22.6(7) .
C2 C1 C12 C13 -9.9(5) .
C2 C1 C12 C11 105.5(4) .
C2 C1 C12 C69 -133.7(4) .
C10 C11 C12 C1 -19.8(5) .
C27 C11 C12 C1 176.8(3) .
C10 C11 C12 C13 101.8(4) .
C27 C11 C12 C13 -61.5(4) .
C10 C11 C12 C69 -139.1(4) .
C27 C11 C12 C69 57.6(4) .
C1 C12 C13 C14 16.3(5) .
C11 C12 C13 C14 -105.7(4) .
C69 C12 C13 C14 137.1(4) .
C1 C12 C13 C29 179.1(3) .
C11 C12 C13 C29 57.1(4) .
C69 C12 C13 C29 -60.1(4) .
C29 C13 C14 C15 -5.3(5) .
C12 C13 C14 C15 156.8(3) .
C29 C13 C14 C3 -172.3(3) .
C12 C13 C14 C3 -10.3(6) .
C2 C3 C14 C13 -2.8(5) .
C64 C3 C14 C13 -127.3(4) .
C4 C3 C14 C13 116.2(4) .
C2 C3 C14 C15 -170.3(3) .
C64 C3 C14 C15 65.2(4) .
C4 C3 C14 C15 -51.2(4) .
C13 C14 C15 C31 23.1(5) .
C3 C14 C15 C31 -169.1(3) .
C13 C14 C15 C16 -126.4(4) .
C3 C14 C15 C16 41.5(5) .
C6 C5 C16 C17 -19.2(5) .
C4 C5 C16 C17 167.3(3) .
C6 C5 C16 C15 130.7(4) .
C4 C5 C16 C15 -42.8(5) .
C31 C15 C16 C17 8.5(5) .
C14 C15 C16 C17 158.0(4) .
C31 C15 C16 C5 -141.8(4) .
C14 C15 C16 C5 7.6(5) .
C5 C16 C17 C18 7.0(6) .
C15 C16 C17 C18 -141.8(4) .
C5 C16 C17 C33 147.6(4) .
C15 C16 C17 C33 -1.2(6) .
C16 C17 C18 C19 4.9(6) .
C33 C17 C18 C19 -141.6(4) .
C16 C17 C18 C35 147.9(4) .
C33 C17 C18 C35 1.4(4) .
C17 C18 C19 C20 142.5(4) .
C35 C18 C19 C20 3.4(6) .
C17 C18 C19 C6 -4.9(6) .
C35 C18 C19 C6 -144.0(4) .
C5 C6 C19 C18 -7.2(6) .
C7 C6 C19 C18 146.8(4) .
C5 C6 C19 C20 -157.1(4) .
C7 C6 C19 C20 -3.0(4) .
C18 C19 C20 C37 -2.2(6) .
C6 C19 C20 C37 148.3(4) .
C18 C19 C20 C21 -147.1(4) .
C6 C19 C20 C21 3.4(5) .
C37 C20 C21 C22 1.3(6) .
C19 C20 C21 C22 146.1(4) .
C37 C20 C21 C7 -147.0(4) .
C19 C20 C21 C7 -2.3(4) .
C8 C7 C21 C22 4.8(5) .
C6 C7 C21 C22 -145.9(4) .
C8 C7 C21 C20 151.1(3) .
C6 C7 C21 C20 0.5(4) .
C20 C21 C22 C23 -142.1(4) .
C7 C21 C22 C23 1.2(6) .
C20 C21 C22 C39 -3.8(6) .
C7 C21 C22 C39 139.6(4) .
C21 C22 C23 C24 -2.4(6) .
C39 C22 C23 C24 -145.5(4) .
C21 C22 C23 C41 140.1(4) .
C39 C22 C23 C41 -3.1(4) .
C22 C23 C24 C8 -2.7(6) .
C41 C23 C24 C8 -140.3(4) .
C22 C23 C24 C25 138.4(4) .
C41 C23 C24 C25 0.8(6) .
C7 C8 C24 C23 9.1(6) .
C9 C8 C24 C23 170.9(4) .
C7 C8 C24 C25 -135.8(4) .
C9 C8 C24 C25 26.0(4) .
C11 C10 C25 C85 -8.2(6) .
C9 C10 C25 C85 -164.4(4) .
C11 C10 C25 C24 140.7(4) .
C9 C10 C25 C24 -15.5(4) .
C23 C24 C25 C85 -3.8(6) .
C8 C24 C25 C85 142.8(4) .
C23 C24 C25 C10 -153.3(4) .
C8 C24 C25 C10 -6.7(4) .
C44 C26 C27 C11 -156.1(4) .
C85 C26 C27 C11 -15.1(5) .
C44 C26 C27 C28 -2.6(6) .
C85 C26 C27 C28 138.4(4) .
C10 C11 C27 C26 20.0(5) .
C12 C11 C27 C26 -175.2(3) .
C10 C11 C27 C28 -133.6(4) .
C12 C11 C27 C28 31.1(5) .
C26 C27 C28 C46 4.4(5) .
C11 C27 C28 C46 158.7(3) .
C26 C27 C28 C29 -145.2(4) .
C11 C27 C28 C29 9.0(5) .
C14 C13 C29 C30 -16.9(5) .
C12 C13 C29 C30 -179.9(3) .
C14 C13 C29 C28 140.5(4) .
C12 C13 C29 C28 -22.6(5) .
C46 C28 C29 C30 -6.4(5) .
C27 C28 C29 C30 143.3(4) .
C46 C28 C29 C13 -163.2(3) .
C27 C28 C29 C13 -13.5(5) .
C13 C29 C30 C48 162.2(3) .
C28 C29 C30 C48 4.8(5) .
C13 C29 C30 C31 21.3(5) .
C28 C29 C30 C31 -136.1(4) .
C14 C15 C31 C30 -18.4(5) .
C16 C15 C31 C30 131.1(4) .
C14 C15 C31 C32 -160.5(3) .
C16 C15 C31 C32 -11.0(5) .
C29 C30 C31 C15 -3.8(5) .
C48 C30 C31 C15 -149.7(4) .
C29 C30 C31 C32 143.7(3) .
C48 C30 C31 C32 -2.3(4) .
C15 C31 C32 C33 5.7(6) .
C30 C31 C32 C33 -140.2(4) .
C15 C31 C32 C49 148.9(4) .
C30 C31 C32 C49 3.0(4) .
C49 C32 C33 C34 0.6(5) .
C31 C32 C33 C34 139.3(4) .
C49 C32 C33 C17 -136.6(4) .
C31 C32 C33 C17 2.1(5) .
C16 C17 C33 C32 -4.2(6) .
C18 C17 C33 C32 140.9(4) .
C16 C17 C33 C34 -145.2(4) .
C18 C17 C33 C34 -0.2(4) .
C32 C33 C34 C51 0.3(6) .
C17 C33 C34 C51 140.7(4) .
C32 C33 C34 C35 -141.6(4) .
C17 C33 C34 C35 -1.2(4) .
C19 C18 C35 C36 -1.8(6) .
C17 C18 C35 C36 -144.2(4) .
C19 C18 C35 C34 140.3(4) .
C17 C18 C35 C34 -2.2(4) .
C51 C34 C35 C36 2.2(6) .
C33 C34 C35 C36 144.4(4) .
C51 C34 C35 C18 -140.2(4) .
C33 C34 C35 C18 2.0(4) .
C18 C35 C36 C53 135.9(4) .
C34 C35 C36 C53 -1.5(6) .
C18 C35 C36 C37 -1.0(6) .
C34 C35 C36 C37 -138.5(4) .
C19 C20 C37 C38 -138.4(4) .
C21 C20 C37 C38 1.8(6) .
C19 C20 C37 C36 -0.6(6) .
C21 C20 C37 C36 139.6(4) .
C35 C36 C37 C20 2.2(6) .
C53 C36 C37 C20 -139.4(4) .
C35 C36 C37 C38 144.3(4) .
C53 C36 C37 C38 2.7(4) .
C20 C37 C38 C39 -2.4(6) .
C36 C37 C38 C39 -144.4(4) .
C20 C37 C38 C54 139.6(4) .
C36 C37 C38 C54 -2.3(4) .
C37 C38 C39 C40 138.3(4) .
C54 C38 C39 C40 1.2(6) .
C37 C38 C39 C22 0.0(6) .
C54 C38 C39 C22 -137.1(4) .
C21 C22 C39 C38 3.1(6) .
C23 C22 C39 C38 145.6(4) .
C21 C22 C39 C40 -139.6(4) .
C23 C22 C39 C40 2.9(4) .
C38 C39 C40 C56 -2.3(6) .
C22 C39 C40 C56 140.5(4) .
C38 C39 C40 C41 -144.3(4) .
C22 C39 C40 C41 -1.5(4) .
C24 C23 C41 C42 1.5(6) .
C22 C23 C41 C42 -139.4(4) .
C24 C23 C41 C40 143.1(4) .
C22 C23 C41 C40 2.2(5) .
C56 C40 C41 C42 -0.9(6) .
C39 C40 C41 C42 141.1(4) .
C56 C40 C41 C23 -142.4(4) .
C39 C40 C41 C23 -0.4(4) .
C23 C41 C42 C43 136.1(4) .
C40 C41 C42 C43 -0.9(6) .
C23 C41 C42 C85 -0.9(6) .
C40 C41 C42 C85 -137.9(4) .
C41 C42 C43 C57 2.2(6) .
C85 C42 C43 C57 143.4(4) .
C41 C42 C43 C44 -139.7(4) .
C85 C42 C43 C44 1.6(4) .
C27 C26 C44 C45 -0.6(6) .
C85 C26 C44 C45 -145.5(4) .
C27 C26 C44 C43 142.9(4) .
C85 C26 C44 C43 -2.0(4) .
C57 C43 C44 C45 0.8(6) .
C42 C43 C44 C45 143.1(4) .
C57 C43 C44 C26 -142.1(4) .
C42 C43 C44 C26 0.2(5) .
C26 C44 C45 C46 1.9(6) .
C43 C44 C45 C46 -137.2(4) .
C26 C44 C45 C59 141.1(4) .
C43 C44 C45 C59 1.9(6) .
C29 C28 C46 C45 146.1(4) .
C27 C28 C46 C45 -3.3(6) .
C29 C28 C46 C47 4.3(6) .
C27 C28 C46 C47 -145.1(4) .
C44 C45 C46 C28 0.1(6) .
C59 C45 C46 C28 -143.4(4) .
C44 C45 C46 C47 146.6(4) .
C59 C45 C46 C47 3.1(4) .
C28 C46 C47 C48 -0.4(6) .
C45 C46 C47 C48 -147.2(4) .
C28 C46 C47 C60 143.2(4) .
C45 C46 C47 C60 -3.6(4) .
C46 C47 C48 C30 -1.4(6) .
C60 C47 C48 C30 -141.3(4) .
C46 C47 C48 C49 137.2(4) .
C60 C47 C48 C49 -2.7(5) .
C29 C30 C48 C47 -0.9(6) .
C31 C30 C48 C47 144.0(4) .
C29 C30 C48 C49 -144.1(4) .
C31 C30 C48 C49 0.7(4) .
C33 C32 C49 C50 -1.4(5) .
C31 C32 C49 C50 -143.6(4) .
C33 C32 C49 C48 139.7(4) .
C31 C32 C49 C48 -2.5(4) .
C47 C48 C49 C50 -0.2(5) .
C30 C48 C49 C50 142.3(4) .
C47 C48 C49 C32 -141.4(4) .
C30 C48 C49 C32 1.1(4) .
C32 C49 C50 C61 138.2(4) .
C48 C49 C50 C61 1.9(5) .
C32 C49 C50 C51 1.3(6) .
C48 C49 C50 C51 -135.0(4) .
C33 C34 C51 C52 -138.5(4) .
C35 C34 C51 C52 -1.4(6) .
C33 C34 C51 C50 -0.3(6) .
C35 C34 C51 C50 136.8(4) .
C49 C50 C51 C34 -0.5(6) .
C61 C50 C51 C34 -142.0(4) .
C49 C50 C51 C52 142.3(4) .
C61 C50 C51 C52 0.9(4) .
C34 C51 C52 C53 -0.1(6) .
C50 C51 C52 C53 -142.7(4) .
C34 C51 C52 C62 142.7(4) .
C50 C51 C52 C62 0.1(4) .
C51 C52 C53 C36 0.8(6) .
C62 C52 C53 C36 -137.6(4) .
C51 C52 C53 C54 140.5(4) .
C62 C52 C53 C54 2.1(6) .
C35 C36 C53 C52 0.0(6) .
C37 C36 C53 C52 141.5(4) .
C35 C36 C53 C54 -143.5(4) .
C37 C36 C53 C54 -2.0(4) .
C52 C53 C54 C55 -1.6(6) .
C36 C53 C54 C55 142.5(4) .
C52 C53 C54 C38 -143.5(4) .
C36 C53 C54 C38 0.6(4) .
C39 C38 C54 C55 0.3(6) .
C37 C38 C54 C55 -141.4(4) .
C39 C38 C54 C53 142.7(4) .
C37 C38 C54 C53 1.1(4) .
C53 C54 C55 C63 -0.1(6) .
C38 C54 C55 C63 137.4(4) .
C53 C54 C55 C56 -138.2(4) .
C38 C54 C55 C56 -0.7(6) .
C39 C40 C56 C57 -136.0(4) .
C41 C40 C56 C57 1.4(6) .
C39 C40 C56 C55 1.9(6) .
C41 C40 C56 C55 139.2(4) .
C54 C55 C56 C40 -0.4(6) .
C63 C55 C56 C40 -143.0(4) .
C54 C55 C56 C57 142.0(4) .
C63 C55 C56 C57 -0.6(5) .
C42 C43 C57 C58 -139.3(4) .
C44 C43 C57 C58 -1.9(6) .
C42 C43 C57 C56 -1.7(6) .
C44 C43 C57 C56 135.7(4) .
C40 C56 C57 C43 -0.1(6) .
C55 C56 C57 C43 -142.3(4) .
C40 C56 C57 C58 142.2(4) .
C55 C56 C57 C58 -0.1(5) .
C43 C57 C58 C59 0.3(6) .
C56 C57 C58 C59 -141.6(4) .
C43 C57 C58 C63 142.5(4) .
C56 C57 C58 C63 0.7(5) .
C57 C58 C59 C60 139.2(4) .
C63 C58 C59 C60 1.1(6) .
C57 C58 C59 C45 2.4(6) .
C63 C58 C59 C45 -135.7(4) .
C44 C45 C59 C58 -3.6(6) .
C46 C45 C59 C58 139.7(4) .
C44 C45 C59 C60 -144.7(4) .
C46 C45 C59 C60 -1.5(4) .
C58 C59 C60 C61 0.4(6) .
C45 C59 C60 C61 141.4(4) .
C58 C59 C60 C47 -141.7(4) .
C45 C59 C60 C47 -0.7(4) .
C48 C47 C60 C61 3.9(6) .
C46 C47 C60 C61 -139.8(4) .
C48 C47 C60 C59 146.4(4) .
C46 C47 C60 C59 2.7(4) .
C59 C60 C61 C50 -139.6(4) .
C47 C60 C61 C50 -2.2(6) .
C59 C60 C61 C62 -1.5(6) .
C47 C60 C61 C62 135.8(4) .
C49 C50 C61 C60 -0.7(6) .
C51 C50 C61 C60 140.7(4) .
C49 C50 C61 C62 -142.8(4) .
C51 C50 C61 C62 -1.5(4) .
C53 C52 C62 C63 -0.9(6) .
C51 C52 C62 C63 -143.1(4) .
C53 C52 C62 C61 141.3(4) .
C51 C52 C62 C61 -1.0(4) .
C60 C61 C62 C63 1.1(6) .
C50 C61 C62 C63 143.5(4) .
C60 C61 C62 C52 -140.9(4) .
C50 C61 C62 C52 1.5(4) .
C52 C62 C63 C58 137.7(4) .
C61 C62 C63 C58 0.4(6) .
C52 C62 C63 C55 -0.9(6) .
C61 C62 C63 C55 -138.2(4) .
C59 C58 C63 C62 -1.5(6) .
C57 C58 C63 C62 -144.0(4) .
C59 C58 C63 C55 141.4(4) .
C57 C58 C63 C55 -1.1(5) .
C54 C55 C63 C62 1.4(6) .
C56 C55 C63 C62 144.2(4) .
C54 C55 C63 C58 -141.8(4) .
C56 C55 C63 C58 1.1(4) .
C68 N2 C64 C65 0.8(6) .
C68 N2 C64 C3 179.8(3) .
C2 C3 C64 N2 150.4(3) .
C14 C3 C64 N2 -84.1(4) .
C4 C3 C64 N2 32.3(4) .
C2 C3 C64 C65 -30.6(5) .
C14 C3 C64 C65 94.9(4) .
C4 C3 C64 C65 -148.8(4) .
N2 C64 C65 C66 -0.6(6) .
C3 C64 C65 C66 -179.5(3) .
C64 C65 C66 C67 0.2(5) .
C65 C66 C67 C68 -0.1(6) .
C64 N2 C68 C67 -0.7(6) .
C64 N2 C68 C74 -179.4(3) .
C66 C67 C68 N2 0.3(6) .
C66 C67 C68 C74 178.9(4) .
C75 C74 C68 N2 -160.0(4) .
C76 C74 C68 N2 77.8(5) .
C77 C74 C68 N2 -41.6(5) .
C75 C74 C68 C67 21.3(6) .
C76 C74 C68 C67 -100.9(5) .
C77 C74 C68 C67 139.7(4) .
C73 N1 C69 C70 1.1(6) .
C73 N1 C69 C12 178.3(3) .
C1 C12 C69 N1 -86.4(4) .
C13 C12 C69 N1 149.5(3) .
C11 C12 C69 N1 36.8(4) .
C1 C12 C69 C70 90.9(4) .
C13 C12 C69 C70 -33.3(5) .
C11 C12 C69 C70 -146.0(4) .
C72 C71 C70 C69 0.0(6) .
N1 C69 C70 C71 -1.1(6) .
C12 C69 C70 C71 -178.1(3) .
C10 C25 C85 C26 13.3(6) .
C24 C25 C85 C26 -132.7(4) .
C10 C25 C85 C42 150.5(4) .
C24 C25 C85 C42 4.5(6) .
C27 C26 C85 C25 -1.5(6) .
C44 C26 C85 C25 145.0(4) .
C27 C26 C85 C42 -143.6(4) .
C44 C26 C85 C42 2.9(4) .
C41 C42 C85 C25 -2.1(6) .
C43 C42 C85 C25 -143.7(4) .
C41 C42 C85 C26 138.8(4) .
C43 C42 C85 C26 -2.8(4) .
C88 C86 C87 C88 0.7(9) 3_656
C87 C86 C88 C87 -0.7(9) 3_656
