#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:11:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179366 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/63/4326363.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_4326363
loop_
_publ_author_name
'Rui Cao'
'Brian D. McCarthy'
'Stephen J. Lippard'
_publ_section_title
;
 Immobilization, Trapping, and Anion Exchange of Perrhenate Ion Using
 Copper-Based Tripodal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9499
_journal_page_last               9507
_journal_paper_doi               10.1021/ic201172r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C60 H60 N10'
_chemical_formula_weight         921.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   37.285(3)
_cell_length_b                   37.285(3)
_cell_length_c                   27.182(5)
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.18
_cell_volume                     32725(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            170732
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             11760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         12496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1196P)²+30.2589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                9911
_reflns_number_total             12496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201172r_si_002.cif
_cod_data_source_block           ligand
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4326363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.72539(6) 0.13981(7) 0.16274(7) 0.0364(5) Uani 1 1 d .
H1A H 0.6955 0.1210 0.1566 0.044 Uiso 1 1 calc R
H1B H 0.7319 0.1682 0.1539 0.044 Uiso 1 1 calc R
C2 C 0.73383(6) 0.13873(6) 0.21695(8) 0.0348(5) Uani 1 1 d .
C3 C 0.76501(6) 0.13153(6) 0.23364(8) 0.0377(5) Uani 1 1 d .
H3 H 0.7816 0.1274 0.2103 0.045 Uiso 1 1 calc R
C4 C 0.77241(7) 0.13022(7) 0.28304(8) 0.0430(5) Uani 1 1 d .
H4 H 0.7939 0.1254 0.2935 0.052 Uiso 1 1 calc R
C5 C 0.74827(8) 0.13599(8) 0.31748(8) 0.0494(6) Uani 1 1 d .
H5 H 0.7527 0.1345 0.3517 0.059 Uiso 1 1 calc R
C6 C 0.71776(8) 0.14399(7) 0.30153(8) 0.0481(6) Uani 1 1 d .
H6 H 0.7016 0.1483 0.3252 0.058 Uiso 1 1 calc R
C7 C 0.71012(7) 0.14593(7) 0.25192(8) 0.0397(5) Uani 1 1 d .
C8 C 0.67796(7) 0.15648(7) 0.23610(9) 0.0467(6) Uani 1 1 d .
H8A H 0.6585 0.1350 0.2130 0.056 Uiso 1 1 calc R
H8B H 0.6619 0.1563 0.2652 0.056 Uiso 1 1 calc R
C9 C 0.71981(8) 0.23024(8) 0.24761(10) 0.0560(7) Uani 1 1 d .
H9A H 0.7352 0.2214 0.2694 0.067 Uiso 1 1 calc R
H9B H 0.7002 0.2342 0.2684 0.067 Uiso 1 1 calc R
C10 C 0.75021(8) 0.27133(8) 0.22451(11) 0.0549(6) Uani 1 1 d .
C11 C 0.76773(8) 0.27459(8) 0.17865(10) 0.0568(7) Uani 1 1 d .
H11 H 0.7601 0.2506 0.1593 0.068 Uiso 1 1 calc R
C12 C 0.79648(9) 0.31332(9) 0.16156(12) 0.0639(7) Uani 1 1 d .
H12 H 0.8089 0.3163 0.1302 0.077 Uiso 1 1 calc R
C13 C 0.80703(10) 0.34750(9) 0.18994(14) 0.0743(9) Uani 1 1 d .
H13 H 0.8264 0.3745 0.1785 0.089 Uiso 1 1 calc R
C14 C 0.78880(11) 0.34173(9) 0.23556(14) 0.0796(10) Uani 1 1 d .
H14 H 0.7963 0.3654 0.2555 0.096 Uiso 1 1 calc R
C15 C 0.66330(8) 0.20301(9) 0.18959(11) 0.0612(7) Uani 1 1 d .
H15A H 0.6757 0.2319 0.1776 0.073 Uiso 1 1 calc R
H15B H 0.6426 0.1988 0.2151 0.073 Uiso 1 1 calc R
C16 C 0.64160(8) 0.17393(9) 0.14756(10) 0.0572(7) Uani 1 1 d .
C17 C 0.66336(9) 0.17168(10) 0.10694(11) 0.0652(8) Uani 1 1 d .
H17 H 0.6925 0.1895 0.1047 0.078 Uiso 1 1 calc R
C18 C 0.64235(9) 0.14346(10) 0.07002(11) 0.0660(8) Uani 1 1 d .
H18 H 0.6568 0.1409 0.0426 0.079 Uiso 1 1 calc R
C19 C 0.60012(9) 0.11910(10) 0.07386(12) 0.0659(8) Uani 1 1 d .
H19 H 0.5846 0.0993 0.0492 0.079 Uiso 1 1 calc R
C20 C 0.58114(9) 0.12412(10) 0.11389(12) 0.0657(8) Uani 1 1 d .
H20 H 0.5518 0.1079 0.1156 0.079 Uiso 1 1 calc R
C21 C 0.75073(6) 0.14302(6) 0.08063(7) 0.0336(4) Uani 1 1 d .
H21A H 0.7227 0.1374 0.0713 0.040 Uiso 1 1 calc R
H21B H 0.7586 0.1275 0.0577 0.040 Uiso 1 1 calc R
C22 C 0.78097(6) 0.18894(6) 0.07456(7) 0.0310(4) Uani 1 1 d .
C23 C 0.80831(6) 0.21177(6) 0.11202(7) 0.0340(4) Uani 1 1 d .
H23 H 0.8080 0.1983 0.1418 0.041 Uiso 1 1 calc R
C24 C 0.83612(6) 0.25386(7) 0.10697(8) 0.0387(5) Uani 1 1 d .
H24 H 0.8545 0.2689 0.1331 0.046 Uiso 1 1 calc R
C25 C 0.83695(7) 0.27370(7) 0.06378(8) 0.0414(5) Uani 1 1 d .
H25 H 0.8556 0.3025 0.0600 0.050 Uiso 1 1 calc R
C26 C 0.81037(7) 0.25124(7) 0.02608(8) 0.0401(5) Uani 1 1 d .
H26 H 0.8114 0.2650 -0.0038 0.048 Uiso 1 1 calc R
C27 C 0.78211(6) 0.20907(6) 0.03041(7) 0.0340(4) Uani 1 1 d .
C28 C 0.75490(7) 0.18599(6) -0.01268(7) 0.0374(5) Uani 1 1 d .
H28A H 0.7258 0.1700 -0.0014 0.045 Uiso 1 1 calc R
H28B H 0.7567 0.2062 -0.0376 0.045 Uiso 1 1 calc R
C29 C 0.80749(7) 0.18032(7) -0.05830(8) 0.0467(6) Uani 1 1 d .
H29A H 0.8257 0.2040 -0.0369 0.056 Uiso 1 1 calc R
H29B H 0.8050 0.1916 -0.0903 0.056 Uiso 1 1 calc R
C30 C 0.82755(7) 0.15414(8) -0.06652(8) 0.0488(6) Uani 1 1 d .
C31 C 0.82139(8) 0.12250(9) -0.03588(9) 0.0551(6) Uani 1 1 d .
H31 H 0.8025 0.1149 -0.0092 0.066 Uiso 1 1 calc R
C32 C 0.84287(9) 0.10151(11) -0.04395(11) 0.0669(8) Uani 1 1 d .
H32 H 0.8387 0.0794 -0.0229 0.080 Uiso 1 1 calc R
C33 C 0.86984(10) 0.11283(11) -0.08210(13) 0.0753(9) Uani 1 1 d .
H33 H 0.8848 0.0988 -0.0884 0.090 Uiso 1 1 calc R
C34 C 0.87483(9) 0.14435(11) -0.11060(12) 0.0744(9) Uani 1 1 d .
H34 H 0.8939 0.1523 -0.1371 0.089 Uiso 1 1 calc R
C35 C 0.73571(7) 0.13203(7) -0.07292(8) 0.0443(5) Uani 1 1 d .
H35A H 0.7464 0.1167 -0.0920 0.053 Uiso 1 1 calc R
H35B H 0.7319 0.1504 -0.0960 0.053 Uiso 1 1 calc R
C36 C 0.69440(7) 0.10158(6) -0.05110(8) 0.0408(5) Uani 1 1 d .
C37 C 0.69077(8) 0.07262(7) -0.01640(9) 0.0464(5) Uani 1 1 d .
H37 H 0.7145 0.0717 -0.0057 0.056 Uiso 1 1 calc R
C38 C 0.65209(9) 0.04524(7) 0.00225(10) 0.0555(6) Uani 1 1 d .
H38 H 0.6490 0.0256 0.0266 0.067 Uiso 1 1 calc R
C39 C 0.61818(8) 0.04675(8) -0.01485(11) 0.0592(7) Uani 1 1 d .
H39 H 0.5912 0.0281 -0.0028 0.071 Uiso 1 1 calc R
C40 C 0.62430(8) 0.07592(8) -0.04977(11) 0.0588(7) Uani 1 1 d .
H40 H 0.6008 0.0767 -0.0617 0.071 Uiso 1 1 calc R
C41 C 0.73136(6) 0.08281(6) 0.13069(7) 0.0348(5) Uani 1 1 d .
H41A H 0.7066 0.0702 0.1093 0.042 Uiso 1 1 calc R
H41B H 0.7223 0.0723 0.1645 0.042 Uiso 1 1 calc R
C42 C 0.76106(6) 0.06910(6) 0.11312(7) 0.0325(4) Uani 1 1 d .
C43 C 0.80214(6) 0.09757(6) 0.10238(7) 0.0355(5) Uani 1 1 d .
H43 H 0.8119 0.1263 0.1068 0.043 Uiso 1 1 calc R
C44 C 0.82930(7) 0.08501(7) 0.08528(8) 0.0435(5) Uani 1 1 d .
H44 H 0.8572 0.1049 0.0780 0.052 Uiso 1 1 calc R
C45 C 0.81540(8) 0.04353(8) 0.07898(9) 0.0490(6) Uani 1 1 d .
H45 H 0.8336 0.0347 0.0667 0.059 Uiso 1 1 calc R
C46 C 0.77480(8) 0.01458(7) 0.09058(8) 0.0471(6) Uani 1 1 d .
H46 H 0.7656 -0.0140 0.0866 0.056 Uiso 1 1 calc R
C47 C 0.74728(7) 0.02655(6) 0.10794(7) 0.0372(5) Uani 1 1 d .
C48 C 0.70382(7) -0.00590(7) 0.12220(8) 0.0442(5) Uani 1 1 d .
H48A H 0.6838 0.0000 0.1053 0.053 Uiso 1 1 calc R
H48B H 0.6986 -0.0334 0.1110 0.053 Uiso 1 1 calc R
C49 C 0.71952(8) -0.02405(8) 0.20169(9) 0.0534(6) Uani 1 1 d .
H49A H 0.7475 -0.0125 0.1871 0.064 Uiso 1 1 calc R
H49B H 0.7049 -0.0545 0.1971 0.064 Uiso 1 1 calc R
C50 C 0.72376(7) -0.01446(8) 0.25652(9) 0.0561(7) Uani 1 1 d .
C51 C 0.72370(8) 0.01937(9) 0.27592(10) 0.0601(7) Uani 1 1 d .
H51 H 0.7198 0.0377 0.2553 0.072 Uiso 1 1 calc R
C52 C 0.72950(9) 0.02656(10) 0.32615(10) 0.0710(9) Uani 1 1 d .
H52 H 0.7292 0.0497 0.3403 0.085 Uiso 1 1 calc R
C53 C 0.73566(9) 0.00032(12) 0.35520(11) 0.0773(10) Uani 1 1 d .
H53 H 0.7399 0.0049 0.3896 0.093 Uiso 1 1 calc R
C54 C 0.73556(8) -0.03274(11) 0.33330(11) 0.0734(10) Uani 1 1 d .
H54 H 0.7399 -0.0510 0.3535 0.088 Uiso 1 1 calc R
C55 C 0.65247(7) -0.03128(7) 0.18687(9) 0.0500(6) Uani 1 1 d .
H55A H 0.6487 -0.0385 0.2223 0.060 Uiso 1 1 calc R
H55B H 0.6398 -0.0574 0.1678 0.060 Uiso 1 1 calc R
C56 C 0.63087(7) -0.00789(7) 0.17478(9) 0.0464(6) Uani 1 1 d .
C57 C 0.63347(9) 0.02269(10) 0.20536(13) 0.0802(10) Uani 1 1 d .
H57 H 0.6497 0.0297 0.2345 0.096 Uiso 1 1 calc R
C58 C 0.61223(14) 0.04313(11) 0.1932(2) 0.1133(19) Uani 1 1 d .
H58 H 0.6128 0.0637 0.2144 0.136 Uiso 1 1 calc R
C59 C 0.59089(18) 0.03319(15) 0.1510(2) 0.1161(19) Uani 1 1 d .
H59 H 0.5762 0.0469 0.1416 0.139 Uiso 1 1 calc R
C60 C 0.59037(14) 0.00373(15) 0.12200(14) 0.1030(14) Uani 1 1 d .
H60 H 0.5753 -0.0026 0.0920 0.124 Uiso 1 1 calc R
C61 C 0.68523(7) 0.37616(7) 0.71344(8) 0.0405(5) Uani 1 1 d .
H61A H 0.6784 0.3762 0.6782 0.049 Uiso 1 1 calc R
H61B H 0.7157 0.3896 0.7163 0.049 Uiso 1 1 calc R
C62 C 0.67069(7) 0.40144(7) 0.74204(8) 0.0406(5) Uani 1 1 d .
C63 C 0.64465(7) 0.38523(7) 0.78221(8) 0.0416(5) Uani 1 1 d .
H63 H 0.6370 0.3582 0.7934 0.050 Uiso 1 1 calc R
C64 C 0.62947(8) 0.40761(8) 0.80649(9) 0.0486(6) Uani 1 1 d .
H64 H 0.6115 0.3959 0.8339 0.058 Uiso 1 1 calc R
C65 C 0.64070(8) 0.44705(8) 0.79043(10) 0.0540(6) Uani 1 1 d .
H65 H 0.6298 0.4623 0.8062 0.065 Uiso 1 1 calc R
C66 C 0.66777(8) 0.46425(8) 0.75160(10) 0.0537(6) Uani 1 1 d .
H66 H 0.6758 0.4916 0.7413 0.064 Uiso 1 1 calc R
C67 C 0.68351(7) 0.44241(7) 0.72720(9) 0.0461(6) Uani 1 1 d .
C68 C 0.71374(8) 0.46217(8) 0.68562(10) 0.0573(7) Uani 1 1 d .
H68A H 0.7036 0.4436 0.6567 0.069 Uiso 1 1 calc R
H68B H 0.7149 0.4884 0.6765 0.069 Uiso 1 1 calc R
C69 C 0.77618(9) 0.50499(8) 0.73182(11) 0.0640(7) Uani 1 1 d .
H69A H 0.7560 0.5024 0.7573 0.077 Uiso 1 1 calc R
H69B H 0.7852 0.5313 0.7139 0.077 Uiso 1 1 calc R
C70 C 0.81377(8) 0.50681(9) 0.75687(9) 0.0595(7) Uani 1 1 d .
C71 C 0.81964(9) 0.47360(9) 0.76052(10) 0.0604(7) Uani 1 1 d .
H71 H 0.8005 0.4479 0.7459 0.073 Uiso 1 1 calc R
C72 C 0.85380(9) 0.47781(10) 0.78572(11) 0.0660(7) Uani 1 1 d .
H72 H 0.8585 0.4551 0.7883 0.079 Uiso 1 1 calc R
C73 C 0.88076(9) 0.51495(11) 0.80691(11) 0.0699(8) Uani 1 1 d .
H73 H 0.9045 0.5186 0.8242 0.084 Uiso 1 1 calc R
C74 C 0.87255(9) 0.54653(10) 0.80253(11) 0.0683(8) Uani 1 1 d .
H74 H 0.8910 0.5721 0.8179 0.082 Uiso 1 1 calc R
C75 C 0.78074(9) 0.47884(10) 0.65256(11) 0.0692(8) Uani 1 1 d .
H75A H 0.8106 0.4937 0.6610 0.083 Uiso 1 1 calc R
H75B H 0.7755 0.4967 0.6302 0.083 Uiso 1 1 calc R
C76 C 0.76989(9) 0.43944(10) 0.62731(10) 0.0692(8) Uani 1 1 d .
C77 C 0.78742(9) 0.41663(11) 0.64429(12) 0.0721(9) Uani 1 1 d .
H77 H 0.8061 0.4265 0.6713 0.087 Uiso 1 1 calc R
C78 C 0.77813(13) 0.38068(14) 0.62280(17) 0.0969(12) Uani 1 1 d .
H78 H 0.7909 0.3656 0.6339 0.116 Uiso 1 1 calc R
C79 C 0.75130(13) 0.36612(14) 0.58632(17) 0.0941(12) Uani 1 1 d .
H79 H 0.7443 0.3402 0.5719 0.113 Uiso 1 1 calc R
C80 C 0.73376(13) 0.38761(16) 0.56936(14) 0.1046(14) Uani 1 1 d .
H80 H 0.7148 0.3766 0.5427 0.126 Uiso 1 1 calc R
N1 N 0.74914(5) 0.12774(5) 0.13067(6) 0.0322(4) Uani 1 1 d .
N2 N 0.69616(6) 0.19729(6) 0.21204(8) 0.0494(5) Uani 1 1 d .
N3 N 0.76103(8) 0.30444(7) 0.25314(10) 0.0692(7) Uani 1 1 d .
N4 N 0.60090(7) 0.15033(7) 0.15112(9) 0.0598(6) Uani 1 1 d .
N5 N 0.76646(5) 0.15751(5) -0.03572(6) 0.0372(4) Uani 1 1 d .
N6 N 0.85440(7) 0.16556(7) -0.10403(8) 0.0660(6) Uani 1 1 d .
N7 N 0.66155(6) 0.10337(6) -0.06796(8) 0.0517(5) Uani 1 1 d .
N8 N 0.69698(6) -0.00721(6) 0.17564(7) 0.0457(5) Uani 1 1 d .
N9 N 0.72960(7) -0.04104(8) 0.28430(9) 0.0664(7) Uani 1 1 d .
N10 N 0.60981(8) -0.01703(8) 0.13307(9) 0.0683(6) Uani 1 1 d .
N11 N 0.6667 0.3333 0.73045(11) 0.0368(7) Uani 1 3 d S
N12 N 0.75597(7) 0.47084(7) 0.69776(8) 0.0569(6) Uani 1 1 d .
N13 N 0.83957(7) 0.54378(7) 0.77757(9) 0.0688(7) Uani 1 1 d .
N14 N 0.74259(10) 0.42643(12) 0.58994(11) 0.0989(10) Uani 1 1 d .
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'
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
N1 C1 C2 113.98(17) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C3 C2 C7 118.65(19) . .
C3 C2 C1 121.81(18) . .
C7 C2 C1 119.52(19) . .
C4 C3 C2 121.7(2) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 119.7(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 119.3(2) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C7 121.9(2) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 118.7(2) . .
C6 C7 C8 120.3(2) . .
C2 C7 C8 121.0(2) . .
N2 C8 C7 112.48(18) . .
N2 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N2 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N2 C9 C10 114.1(2) . .
N2 C9 H9A 108.7 . .
C10 C9 H9A 108.7 . .
N2 C9 H9B 108.7 . .
C10 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N3 C10 C11 122.1(2) . .
N3 C10 C9 114.8(2) . .
C11 C10 C9 123.0(2) . .
C12 C11 C10 118.7(3) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 118.2(3) . .
C12 C13 H13 120.9 . .
C14 C13 H13 120.9 . .
N3 C14 C13 123.2(3) . .
N3 C14 H14 118.4 . .
C13 C14 H14 118.4 . .
N2 C15 C16 113.3(2) . .
N2 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
N2 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
N4 C16 C17 121.7(3) . .
N4 C16 C15 116.7(2) . .
C17 C16 C15 121.7(3) . .
C18 C17 C16 119.7(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 118.4(3) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C20 C19 C18 118.2(3) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
N4 C20 C19 124.7(3) . .
N4 C20 H20 117.7 . .
C19 C20 H20 117.7 . .
N1 C21 C22 113.76(16) . .
N1 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
N1 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C23 C22 C27 118.78(18) . .
C23 C22 C21 121.02(17) . .
C27 C22 C21 120.20(18) . .
C24 C23 C22 121.62(19) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C25 C24 C23 119.6(2) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C26 C25 C24 119.33(19) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C27 122.07(19) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C26 C27 C22 118.62(19) . .
C26 C27 C28 119.52(18) . .
C22 C27 C28 121.82(18) . .
N5 C28 C27 112.76(17) . .
N5 C28 H28A 109.0 . .
C27 C28 H28A 109.0 . .
N5 C28 H28B 109.0 . .
C27 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
N5 C29 C30 113.43(19) . .
N5 C29 H29A 108.9 . .
C30 C29 H29A 108.9 . .
N5 C29 H29B 108.9 . .
C30 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N6 C30 C31 121.0(3) . .
N6 C30 C29 116.0(2) . .
C31 C30 C29 122.9(2) . .
C30 C31 C32 119.7(3) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C33 C32 C31 119.5(3) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C34 C33 C32 118.1(3) . .
C34 C33 H33 121.0 . .
C32 C33 H33 121.0 . .
C33 C34 N6 124.2(3) . .
C33 C34 H34 117.9 . .
N6 C34 H34 117.9 . .
N5 C35 C36 112.99(17) . .
N5 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
N5 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N7 C36 C37 122.3(2) . .
N7 C36 C35 116.3(2) . .
C37 C36 C35 121.3(2) . .
C38 C37 C36 119.0(2) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C39 C38 C37 119.2(2) . .
C39 C38 H38 120.4 . .
C37 C38 H38 120.4 . .
C40 C39 C38 118.3(2) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
N7 C40 C39 123.9(3) . .
N7 C40 H40 118.1 . .
C39 C40 H40 118.1 . .
N1 C41 C42 113.49(16) . .
N1 C41 H41A 108.9 . .
C42 C41 H41A 108.9 . .
N1 C41 H41B 108.9 . .
C42 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C43 C42 C47 118.77(19) . .
C43 C42 C41 121.47(18) . .
C47 C42 C41 119.75(18) . .
C42 C43 C44 121.5(2) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C45 C44 C43 119.5(2) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 119.9(2) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C47 121.4(2) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C46 C47 C42 118.9(2) . .
C46 C47 C48 119.92(19) . .
C42 C47 C48 121.2(2) . .
N8 C48 C47 112.27(17) . .
N8 C48 H48A 109.2 . .
C47 C48 H48A 109.2 . .
N8 C48 H48B 109.2 . .
C47 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
N8 C49 C50 112.9(2) . .
N8 C49 H49A 109.0 . .
C50 C49 H49A 109.0 . .
N8 C49 H49B 109.0 . .
C50 C49 H49B 109.0 . .
H49A C49 H49B 107.8 . .
N9 C50 C51 122.5(3) . .
N9 C50 C49 114.3(3) . .
C51 C50 C49 123.1(2) . .
C50 C51 C52 119.1(3) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C53 C52 C51 119.8(3) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 118.0(3) . .
C52 C53 H53 121.0 . .
C54 C53 H53 121.0 . .
N9 C54 C53 123.9(3) . .
N9 C54 H54 118.0 . .
C53 C54 H54 118.0 . .
N8 C55 C56 111.87(18) . .
N8 C55 H55A 109.2 . .
C56 C55 H55A 109.2 . .
N8 C55 H55B 109.2 . .
C56 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
N10 C56 C57 121.2(3) . .
N10 C56 C55 117.6(2) . .
C57 C56 C55 121.2(3) . .
C56 C57 C58 119.3(4) . .
C56 C57 H57 120.3 . .
C58 C57 H57 120.3 . .
C59 C58 C57 118.4(4) . .
C59 C58 H58 120.8 . .
C57 C58 H58 120.8 . .
C58 C59 C60 119.5(4) . .
C58 C59 H59 120.2 . .
C60 C59 H59 120.2 . .
N10 C60 C59 123.6(4) . .
N10 C60 H60 118.2 . .
C59 C60 H60 118.2 . .
N11 C61 C62 113.32(19) . .
N11 C61 H61A 108.9 . .
C62 C61 H61A 108.9 . .
N11 C61 H61B 108.9 . .
C62 C61 H61B 108.9 . .
H61A C61 H61B 107.7 . .
C63 C62 C67 118.8(2) . .
C63 C62 C61 121.60(19) . .
C67 C62 C61 119.6(2) . .
C62 C63 C64 121.4(2) . .
C62 C63 H63 119.3 . .
C64 C63 H63 119.3 . .
C65 C64 C63 119.5(2) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C66 C65 C64 119.9(2) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C67 121.3(2) . .
C65 C66 H66 119.3 . .
C67 C66 H66 119.3 . .
C66 C67 C62 119.0(2) . .
C66 C67 C68 120.3(2) . .
C62 C67 C68 120.7(2) . .
N12 C68 C67 113.3(2) . .
N12 C68 H68A 108.9 . .
C67 C68 H68A 108.9 . .
N12 C68 H68B 108.9 . .
C67 C68 H68B 108.9 . .
H68A C68 H68B 107.7 . .
N12 C69 C70 112.8(2) . .
N12 C69 H69A 109.0 . .
C70 C69 H69A 109.0 . .
N12 C69 H69B 109.0 . .
C70 C69 H69B 109.0 . .
H69A C69 H69B 107.8 . .
N13 C70 C71 122.8(3) . .
N13 C70 C69 113.6(3) . .
C71 C70 C69 123.5(2) . .
C70 C71 C72 119.3(3) . .
C70 C71 H71 120.4 . .
C72 C71 H71 120.4 . .
C73 C72 C71 119.5(3) . .
C73 C72 H72 120.3 . .
C71 C72 H72 120.3 . .
C74 C73 C72 118.0(3) . .
C74 C73 H73 121.0 . .
C72 C73 H73 121.0 . .
C73 C74 N13 124.3(3) . .
C73 C74 H74 117.9 . .
N13 C74 H74 117.9 . .
N12 C75 C76 110.6(2) . .
N12 C75 H75A 109.5 . .
C76 C75 H75A 109.5 . .
N12 C75 H75B 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 108.1 . .
N14 C76 C77 122.3(3) . .
N14 C76 C75 119.3(3) . .
C77 C76 C75 118.4(3) . .
C78 C77 C76 120.2(4) . .
C78 C77 H77 119.9 . .
C76 C77 H77 119.9 . .
C79 C78 C77 120.3(5) . .
C79 C78 H78 119.9 . .
C77 C78 H78 119.9 . .
C78 C79 C80 120.5(4) . .
C78 C79 H79 119.7 . .
C80 C79 H79 119.7 . .
C79 C80 N14 122.4(4) . .
C79 C80 H80 118.8 . .
N14 C80 H80 118.8 . .
C41 N1 C21 110.69(15) . .
C41 N1 C1 110.76(15) . .
C21 N1 C1 110.27(15) . .
C9 N2 C8 110.3(2) . .
C9 N2 C15 110.3(2) . .
C8 N2 C15 110.21(19) . .
C14 N3 C10 118.0(3) . .
C16 N4 C20 117.3(2) . .
C29 N5 C35 109.80(17) . .
C29 N5 C28 110.98(17) . .
C35 N5 C28 110.18(17) . .
C30 N6 C34 117.6(3) . .
C36 N7 C40 117.3(2) . .
C49 N8 C55 110.72(17) . .
C49 N8 C48 111.5(2) . .
C55 N8 C48 110.43(18) . .
C50 N9 C54 116.7(3) . .
C56 N10 C60 118.0(3) . .
C61 N11 C61 110.49(14) 3_665 2_655
C61 N11 C61 110.49(14) 3_665 .
C61 N11 C61 110.49(14) 2_655 .
C69 N12 C75 111.0(2) . .
C69 N12 C68 111.4(2) . .
C75 N12 C68 110.4(2) . .
C70 N13 C74 116.1(3) . .
C76 N14 C80 114.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.465(3) .
C1 C2 1.512(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.393(3) .
C2 C7 1.412(3) .
C3 C4 1.377(3) .
C3 H3 0.9500 .
C4 C5 1.388(3) .
C4 H4 0.9500 .
C5 C6 1.382(4) .
C5 H5 0.9500 .
C6 C7 1.388(3) .
C6 H6 0.9500 .
C7 C8 1.500(3) .
C8 N2 1.473(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.462(4) .
C9 C10 1.513(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N3 1.340(4) .
C10 C11 1.384(4) .
C11 C12 1.379(4) .
C11 H11 0.9500 .
C12 C13 1.368(4) .
C12 H12 0.9500 .
C13 C14 1.378(5) .
C13 H13 0.9500 .
C14 N3 1.339(4) .
C14 H14 0.9500 .
C15 N2 1.477(3) .
C15 C16 1.503(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N4 1.323(3) .
C16 C17 1.397(4) .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C18 C19 1.373(4) .
C18 H18 0.9500 .
C19 C20 1.361(4) .
C19 H19 0.9500 .
C20 N4 1.342(4) .
C20 H20 0.9500 .
C21 N1 1.464(2) .
C21 C22 1.516(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.390(3) .
C22 C27 1.405(3) .
C23 C24 1.389(3) .
C23 H23 0.9500 .
C24 C25 1.380(3) .
C24 H24 0.9500 .
C25 C26 1.380(3) .
C25 H25 0.9500 .
C26 C27 1.393(3) .
C26 H26 0.9500 .
C27 C28 1.506(3) .
C28 N5 1.471(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N5 1.463(3) .
C29 C30 1.514(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N6 1.340(3) .
C30 C31 1.366(4) .
C31 C32 1.389(4) .
C31 H31 0.9500 .
C32 C33 1.357(4) .
C32 H32 0.9500 .
C33 C34 1.340(5) .
C33 H33 0.9500 .
C34 N6 1.357(4) .
C34 H34 0.9500 .
C35 N5 1.466(3) .
C35 C36 1.505(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N7 1.340(3) .
C36 C37 1.388(3) .
C37 C38 1.381(4) .
C37 H37 0.9500 .
C38 C39 1.374(4) .
C38 H38 0.9500 .
C39 C40 1.374(4) .
C39 H39 0.9500 .
C40 N7 1.342(3) .
C40 H40 0.9500 .
C41 N1 1.461(3) .
C41 C42 1.511(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.390(3) .
C42 C47 1.409(3) .
C43 C44 1.391(3) .
C43 H43 0.9500 .
C44 C45 1.374(3) .
C44 H44 0.9500 .
C45 C46 1.386(4) .
C45 H45 0.9500 .
C46 C47 1.390(3) .
C46 H46 0.9500 .
C47 C48 1.510(3) .
C48 N8 1.471(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 N8 1.459(3) .
C49 C50 1.523(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 N9 1.348(3) .
C50 C51 1.368(4) .
C51 C52 1.387(4) .
C51 H51 0.9500 .
C52 C53 1.363(5) .
C52 H52 0.9500 .
C53 C54 1.367(5) .
C53 H53 0.9500 .
C54 N9 1.360(4) .
C54 H54 0.9500 .
C55 N8 1.471(3) .
C55 C56 1.490(4) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 N10 1.323(3) .
C56 C57 1.375(4) .
C57 C58 1.385(7) .
C57 H57 0.9500 .
C58 C59 1.340(7) .
C58 H58 0.9500 .
C59 C60 1.344(7) .
C59 H59 0.9500 .
C60 N10 1.333(4) .
C60 H60 0.9500 .
C61 N11 1.462(2) .
C61 C62 1.516(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.383(3) .
C62 C67 1.412(3) .
C63 C64 1.388(3) .
C63 H63 0.9500 .
C64 C65 1.383(4) .
C64 H64 0.9500 .
C65 C66 1.377(4) .
C65 H65 0.9500 .
C66 C67 1.388(4) .
C66 H66 0.9500 .
C67 C68 1.503(4) .
C68 N12 1.478(3) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 N12 1.445(4) .
C69 C70 1.529(4) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 N13 1.348(4) .
C70 C71 1.364(4) .
C71 C72 1.384(4) .
C71 H71 0.9500 .
C72 C73 1.367(4) .
C72 H72 0.9500 .
C73 C74 1.362(5) .
C73 H73 0.9500 .
C74 N13 1.363(4) .
C74 H74 0.9500 .
C75 N12 1.475(4) .
C75 C76 1.483(5) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 N14 1.345(4) .
C76 C77 1.386(5) .
C77 C78 1.339(5) .
C77 H77 0.9500 .
C78 C79 1.317(6) .
C78 H78 0.9500 .
C79 C80 1.344(6) .
C79 H79 0.9500 .
C80 N14 1.428(6) .
C80 H80 0.9500 .
N11 C61 1.462(2) 3_665
N11 C61 1.462(2) 2_655
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
N1 C1 C2 C3 7.1(3) .
N1 C1 C2 C7 -174.12(17) .
C7 C2 C3 C4 1.7(3) .
C1 C2 C3 C4 -179.5(2) .
C2 C3 C4 C5 0.3(3) .
C3 C4 C5 C6 -1.6(4) .
C4 C5 C6 C7 0.8(4) .
C5 C6 C7 C2 1.2(3) .
C5 C6 C7 C8 -177.4(2) .
C3 C2 C7 C6 -2.4(3) .
C1 C2 C7 C6 178.7(2) .
C3 C2 C7 C8 176.1(2) .
C1 C2 C7 C8 -2.7(3) .
C6 C7 C8 N2 111.4(2) .
C2 C7 C8 N2 -67.1(3) .
N2 C9 C10 N3 157.3(2) .
N2 C9 C10 C11 -26.8(4) .
N3 C10 C11 C12 -1.6(4) .
C9 C10 C11 C12 -177.3(2) .
C10 C11 C12 C13 -0.1(4) .
C11 C12 C13 C14 1.2(5) .
C12 C13 C14 N3 -0.7(5) .
N2 C15 C16 N4 123.6(2) .
N2 C15 C16 C17 -55.9(3) .
N4 C16 C17 C18 -1.8(4) .
C15 C16 C17 C18 177.7(2) .
C16 C17 C18 C19 1.9(4) .
C17 C18 C19 C20 0.1(4) .
C18 C19 C20 N4 -2.4(4) .
N1 C21 C22 C23 8.9(3) .
N1 C21 C22 C27 -171.94(17) .
C27 C22 C23 C24 0.9(3) .
C21 C22 C23 C24 -179.91(18) .
C22 C23 C24 C25 -0.2(3) .
C23 C24 C25 C26 -0.7(3) .
C24 C25 C26 C27 1.0(3) .
C25 C26 C27 C22 -0.4(3) .
C25 C26 C27 C28 -178.0(2) .
C23 C22 C27 C26 -0.6(3) .
C21 C22 C27 C26 -179.78(19) .
C23 C22 C27 C28 177.01(19) .
C21 C22 C27 C28 -2.2(3) .
C26 C27 C28 N5 108.8(2) .
C22 C27 C28 N5 -68.7(2) .
N5 C29 C30 N6 151.9(2) .
N5 C29 C30 C31 -32.7(3) .
N6 C30 C31 C32 -0.7(4) .
C29 C30 C31 C32 -175.9(2) .
C30 C31 C32 C33 0.2(4) .
C31 C32 C33 C34 0.4(4) .
C32 C33 C34 N6 -0.5(5) .
N5 C35 C36 N7 124.6(2) .
N5 C35 C36 C37 -57.1(3) .
N7 C36 C37 C38 -1.5(3) .
C35 C36 C37 C38 -179.6(2) .
C36 C37 C38 C39 1.5(4) .
C37 C38 C39 C40 -0.6(4) .
C38 C39 C40 N7 -0.6(4) .
N1 C41 C42 C43 5.2(3) .
N1 C41 C42 C47 -175.61(17) .
C47 C42 C43 C44 2.1(3) .
C41 C42 C43 C44 -178.73(19) .
C42 C43 C44 C45 -0.3(3) .
C43 C44 C45 C46 -1.3(3) .
C44 C45 C46 C47 1.0(4) .
C45 C46 C47 C42 0.8(3) .
C45 C46 C47 C48 -177.5(2) .
C43 C42 C47 C46 -2.3(3) .
C41 C42 C47 C46 178.46(19) .
C43 C42 C47 C48 175.95(18) .
C41 C42 C47 C48 -3.3(3) .
C46 C47 C48 N8 110.3(2) .
C42 C47 C48 N8 -67.9(3) .
N8 C49 C50 N9 156.2(2) .
N8 C49 C50 C51 -26.9(3) .
N9 C50 C51 C52 -0.6(4) .
C49 C50 C51 C52 -177.3(2) .
C50 C51 C52 C53 0.8(4) .
C51 C52 C53 C54 -0.5(4) .
C52 C53 C54 N9 -0.1(5) .
N8 C55 C56 N10 100.5(3) .
N8 C55 C56 C57 -78.1(3) .
N10 C56 C57 C58 2.7(4) .
C55 C56 C57 C58 -178.7(2) .
C56 C57 C58 C59 -2.2(5) .
C57 C58 C59 C60 0.6(6) .
C58 C59 C60 N10 0.7(7) .
N11 C61 C62 C63 4.2(3) .
N11 C61 C62 C67 -175.02(19) .
C67 C62 C63 C64 3.1(3) .
C61 C62 C63 C64 -176.1(2) .
C62 C63 C64 C65 -0.3(3) .
C63 C64 C65 C66 -2.0(4) .
C64 C65 C66 C67 1.5(4) .
C65 C66 C67 C62 1.3(3) .
C65 C66 C67 C68 -178.7(2) .
C63 C62 C67 C66 -3.6(3) .
C61 C62 C67 C66 175.7(2) .
C63 C62 C67 C68 176.4(2) .
C61 C62 C67 C68 -4.3(3) .
C66 C67 C68 N12 110.9(3) .
C62 C67 C68 N12 -69.1(3) .
N12 C69 C70 N13 162.4(2) .
N12 C69 C70 C71 -21.2(4) .
N13 C70 C71 C72 -1.2(4) .
C69 C70 C71 C72 -177.3(3) .
C70 C71 C72 C73 0.7(4) .
C71 C72 C73 C74 0.5(4) .
C72 C73 C74 N13 -1.3(4) .
N12 C75 C76 N14 97.0(3) .
N12 C75 C76 C77 -81.0(3) .
N14 C76 C77 C78 1.4(4) .
C75 C76 C77 C78 179.4(3) .
C76 C77 C78 C79 -2.0(5) .
C77 C78 C79 C80 1.7(5) .
C78 C79 C80 N14 -0.9(6) .
C42 C41 N1 C21 76.7(2) .
C42 C41 N1 C1 -160.63(16) .
C22 C21 N1 C41 -160.51(16) .
C22 C21 N1 C1 76.6(2) .
C2 C1 N1 C41 76.9(2) .
C2 C1 N1 C21 -160.24(17) .
C10 C9 N2 C8 161.78(19) .
C10 C9 N2 C15 -76.2(3) .
C7 C8 N2 C9 -67.8(2) .
C7 C8 N2 C15 170.1(2) .
C16 C15 N2 C9 171.8(2) .
C16 C15 N2 C8 -66.2(3) .
C13 C14 N3 C10 -0.9(5) .
C11 C10 N3 C14 2.1(4) .
C9 C10 N3 C14 178.1(3) .
C17 C16 N4 C20 -0.3(4) .
C15 C16 N4 C20 -179.8(2) .
C19 C20 N4 C16 2.5(4) .
C30 C29 N5 C35 -78.2(2) .
C30 C29 N5 C28 159.70(18) .
C36 C35 N5 C29 168.98(19) .
C36 C35 N5 C28 -68.5(2) .
C27 C28 N5 C29 -65.7(2) .
C27 C28 N5 C35 172.45(16) .
C31 C30 N6 C34 0.6(4) .
C29 C30 N6 C34 176.1(2) .
C33 C34 N6 C30 0.1(4) .
C37 C36 N7 C40 0.4(3) .
C35 C36 N7 C40 178.6(2) .
C39 C40 N7 C36 0.7(4) .
C50 C49 N8 C55 -73.5(3) .
C50 C49 N8 C48 163.13(19) .
C56 C55 N8 C49 161.5(2) .
C56 C55 N8 C48 -74.5(3) .
C47 C48 N8 C49 -70.5(2) .
C47 C48 N8 C55 166.01(19) .
C51 C50 N9 C54 0.0(4) .
C49 C50 N9 C54 177.0(2) .
C53 C54 N9 C50 0.4(4) .
C57 C56 N10 C60 -1.4(4) .
C55 C56 N10 C60 180.0(3) .
C59 C60 N10 C56 -0.3(6) .
C62 C61 N11 C61 -161.64(19) 3_665
C62 C61 N11 C61 75.8(3) 2_655
C70 C69 N12 C75 -73.6(3) .
C70 C69 N12 C68 163.0(2) .
C76 C75 N12 C69 157.5(3) .
C76 C75 N12 C68 -78.4(3) .
C67 C68 N12 C69 -72.2(3) .
C67 C68 N12 C75 164.0(2) .
C71 C70 N13 C74 0.4(4) .
C69 C70 N13 C74 176.9(2) .
C73 C74 N13 C70 0.9(4) .
C77 C76 N14 C80 -0.5(4) .
C75 C76 N14 C80 -178.4(3) .
C79 C80 N14 C76 0.2(5) .
