#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000842.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_7000842
loop_
_publ_author_name
'Scarborough, Christopher C.'
'Guzei, Ilia A.'
'Stahl, Shannon S.'
_publ_section_title
;
 Synthesis and isolation of a stable, axially-chiral seven-membered
 N-heterocyclic carbene
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2284
_journal_page_last               2286
_journal_paper_doi               10.1039/b902460c
_journal_year                    2009
_chemical_formula_moiety         'C72 H82 N4'
_chemical_formula_sum            'C72 H82 N4'
_chemical_formula_weight         1003.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                99.512(3)
_cell_angle_beta                 91.001(3)
_cell_angle_gamma                109.659(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1433(5)
_cell_length_b                   13.6753(5)
_cell_length_c                   19.3610(8)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.0878
_cell_measurement_theta_min      4.6469
_cell_volume                     2731.7(2)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50° ω and 0.5 ° φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9780
_diffrn_reflns_theta_full        68.03
_diffrn_reflns_theta_max         68.03
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0586
_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)+(0.0685P)²+0.4237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                6232
_reflns_number_total             9780
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b902460c.txt
_cod_data_source_block           stahl61
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2731.72(19)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7000842
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.89528(18) 0.75111(14) 0.48860(10) 0.0231(4) Uani 1 1 d . . .
N2 N 1.05981(18) 0.72359(15) 0.54354(10) 0.0247(5) Uani 1 1 d . . .
N3 N 0.39051(18) 0.17328(14) -0.00573(10) 0.0229(4) Uani 1 1 d . . .
N4 N 0.55858(18) 0.31396(14) 0.04831(10) 0.0224(4) Uani 1 1 d . . .
C1 C 1.0148(2) 0.74278(17) 0.48436(12) 0.0219(5) Uani 1 1 d . . .
C2 C 0.8770(2) 0.82046(18) 0.54917(12) 0.0228(5) Uani 1 1 d . . .
C3 C 0.8713(2) 0.91868(18) 0.54216(13) 0.0259(5) Uani 1 1 d . . .
H3 H 0.8767 0.9388 0.4973 0.031 Uiso 1 1 calc R . .
C4 C 0.8579(2) 0.98695(19) 0.60023(14) 0.0312(6) Uani 1 1 d . . .
H4 H 0.8538 1.0537 0.5951 0.037 Uiso 1 1 calc R . .
C5 C 0.8504(2) 0.9584(2) 0.66580(14) 0.0313(6) Uani 1 1 d . . .
H5 H 0.8409 1.0052 0.7057 0.038 Uiso 1 1 calc R . .
C6 C 0.8569(2) 0.86109(19) 0.67275(13) 0.0273(6) Uani 1 1 d . . .
H6 H 0.8517 0.8416 0.7178 0.033 Uiso 1 1 calc R . .
C7 C 0.8709(2) 0.79120(18) 0.61492(12) 0.0228(5) Uani 1 1 d . . .
C8 C 0.8800(2) 0.68741(18) 0.62038(12) 0.0218(5) Uani 1 1 d . . .
C9 C 0.7968(2) 0.61885(19) 0.65858(12) 0.0277(6) Uani 1 1 d . . .
H9 H 0.7333 0.6394 0.6827 0.033 Uiso 1 1 calc R . .
C10 C 0.8063(3) 0.5209(2) 0.66150(14) 0.0333(6) Uani 1 1 d . . .
H10 H 0.7496 0.4748 0.6877 0.040 Uiso 1 1 calc R . .
C11 C 0.8982(2) 0.4906(2) 0.62617(14) 0.0331(6) Uani 1 1 d . . .
H11 H 0.9041 0.4232 0.6276 0.040 Uiso 1 1 calc R . .
C12 C 0.9817(2) 0.55794(19) 0.58869(13) 0.0285(6) Uani 1 1 d . . .
H12 H 1.0450 0.5367 0.5647 0.034 Uiso 1 1 calc R . .
C13 C 0.9738(2) 0.65674(18) 0.58577(12) 0.0235(5) Uani 1 1 d . . .
C14 C 0.8267(2) 0.74603(17) 0.42070(12) 0.0208(5) Uani 1 1 d . . .
H14 H 0.8691 0.8128 0.4026 0.025 Uiso 1 1 calc R . .
C15 C 0.6850(2) 0.73298(18) 0.42910(12) 0.0227(5) Uani 1 1 d . . .
H15 H 0.6792 0.7924 0.4651 0.027 Uiso 1 1 calc R . .
C16 C 0.6135(2) 0.62774(18) 0.45144(13) 0.0289(6) Uani 1 1 d . . .
H16A H 0.5234 0.6215 0.4577 0.035 Uiso 1 1 calc R . .
H16B H 0.6531 0.6247 0.4969 0.035 Uiso 1 1 calc R . .
C17 C 0.6186(2) 0.53634(19) 0.39524(14) 0.0323(6) Uani 1 1 d . . .
H17 H 0.5710 0.4676 0.4097 0.039 Uiso 1 1 calc R . .
C18 C 0.7598(2) 0.54731(18) 0.38951(14) 0.0278(6) Uani 1 1 d . . .
H18A H 0.7980 0.5453 0.4356 0.033 Uiso 1 1 calc R . .
H18B H 0.7663 0.4877 0.3549 0.033 Uiso 1 1 calc R . .
C19 C 0.8322(2) 0.65201(17) 0.36643(12) 0.0223(5) Uani 1 1 d . . .
H19 H 0.9235 0.6580 0.3615 0.027 Uiso 1 1 calc R . .
C20 C 0.7722(2) 0.65593(19) 0.29600(12) 0.0268(6) Uani 1 1 d . . .
H20A H 0.7783 0.5979 0.2598 0.032 Uiso 1 1 calc R . .
H20B H 0.8191 0.7237 0.2813 0.032 Uiso 1 1 calc R . .
C21 C 0.6323(2) 0.64522(19) 0.30224(13) 0.0285(6) Uani 1 1 d . . .
H21 H 0.5934 0.6482 0.2560 0.034 Uiso 1 1 calc R . .
C22 C 0.6249(2) 0.73599(19) 0.35809(12) 0.0260(5) Uani 1 1 d . . .
H22A H 0.5344 0.7300 0.3625 0.031 Uiso 1 1 calc R . .
H22B H 0.6705 0.8042 0.3436 0.031 Uiso 1 1 calc R . .
C23 C 0.5599(2) 0.5404(2) 0.32437(15) 0.0373(7) Uani 1 1 d . . .
H23A H 0.5645 0.4813 0.2886 0.045 Uiso 1 1 calc R . .
H23B H 0.4689 0.5329 0.3280 0.045 Uiso 1 1 calc R . .
C24 C 1.1965(2) 0.73029(18) 0.54952(12) 0.0234(5) Uani 1 1 d . . .
H24 H 1.2017 0.6608 0.5267 0.028 Uiso 1 1 calc R . .
C25 C 1.2501(2) 0.75377(18) 0.62618(13) 0.0283(6) Uani 1 1 d . . .
H25 H 1.1943 0.6997 0.6517 0.034 Uiso 1 1 calc R . .
C26 C 1.2566(3) 0.8634(2) 0.66249(13) 0.0373(7) Uani 1 1 d . . .
H26A H 1.2899 0.8763 0.7121 0.045 Uiso 1 1 calc R . .
H26B H 1.1699 0.8683 0.6616 0.045 Uiso 1 1 calc R . .
C27 C 1.3446(3) 0.94647(19) 0.62449(15) 0.0372(7) Uani 1 1 d . . .
H27 H 1.3492 1.0185 0.6484 0.045 Uiso 1 1 calc R . .
C28 C 1.2879(3) 0.9258(2) 0.54937(15) 0.0360(7) Uani 1 1 d . . .
H28A H 1.3414 0.9800 0.5240 0.043 Uiso 1 1 calc R . .
H28B H 1.2010 0.9302 0.5493 0.043 Uiso 1 1 calc R . .
C29 C 1.2813(2) 0.8163(2) 0.51222(13) 0.0277(6) Uani 1 1 d . . .
H29 H 1.2457 0.8038 0.4625 0.033 Uiso 1 1 calc R . .
C30 C 1.4154(2) 0.8096(2) 0.51295(15) 0.0372(7) Uani 1 1 d . . .
H30A H 1.4709 0.8626 0.4874 0.045 Uiso 1 1 calc R . .
H30B H 1.4115 0.7387 0.4888 0.045 Uiso 1 1 calc R . .
C31 C 1.4719(3) 0.82990(19) 0.58873(15) 0.0367(7) Uani 1 1 d . . .
H31 H 1.5593 0.8248 0.5891 0.044 Uiso 1 1 calc R . .
C32 C 1.3845(3) 0.7474(2) 0.62716(16) 0.0421(7) Uani 1 1 d . . .
H32A H 1.4199 0.7598 0.6764 0.050 Uiso 1 1 calc R . .
H32B H 1.3805 0.6760 0.6042 0.050 Uiso 1 1 calc R . .
C33 C 1.4790(3) 0.9399(2) 0.62474(15) 0.0370(7) Uani 1 1 d . . .
H33A H 1.5346 0.9936 0.5997 0.044 Uiso 1 1 calc R . .
H33B H 1.5165 0.9544 0.6737 0.044 Uiso 1 1 calc R . .
C34 C 0.5069(2) 0.24422(17) -0.01298(12) 0.0231(5) Uani 1 1 d . . .
C35 C 0.3724(2) 0.12877(18) 0.05748(12) 0.0249(5) Uani 1 1 d . . .
C36 C 0.3686(2) 0.02533(19) 0.05464(14) 0.0335(6) Uani 1 1 d . . .
H36 H 0.3735 -0.0160 0.0109 0.040 Uiso 1 1 calc R . .
C37 C 0.3579(3) -0.0175(2) 0.11483(16) 0.0436(7) Uani 1 1 d . . .
H37 H 0.3555 -0.0881 0.1125 0.052 Uiso 1 1 calc R . .
C38 C 0.3505(3) 0.0420(2) 0.17848(16) 0.0438(8) Uani 1 1 d . . .
H38 H 0.3421 0.0123 0.2199 0.053 Uiso 1 1 calc R . .
C39 C 0.3553(2) 0.1450(2) 0.18164(14) 0.0373(7) Uani 1 1 d . . .
H39 H 0.3507 0.1858 0.2256 0.045 Uiso 1 1 calc R . .
C40 C 0.3668(2) 0.19024(19) 0.12131(13) 0.0266(6) Uani 1 1 d . . .
C41 C 0.3799(2) 0.30192(19) 0.12303(12) 0.0259(6) Uani 1 1 d . . .
C42 C 0.2997(2) 0.3492(2) 0.15820(13) 0.0357(7) Uani 1 1 d . . .
H42 H 0.2335 0.3091 0.1830 0.043 Uiso 1 1 calc R . .
C43 C 0.3155(3) 0.4538(2) 0.15740(14) 0.0405(7) Uani 1 1 d . . .
H43 H 0.2606 0.4854 0.1817 0.049 Uiso 1 1 calc R . .
C44 C 0.4119(3) 0.5123(2) 0.12097(14) 0.0370(7) Uani 1 1 d . . .
H44 H 0.4228 0.5840 0.1201 0.044 Uiso 1 1 calc R . .
C45 C 0.4921(2) 0.46652(18) 0.08600(13) 0.0290(6) Uani 1 1 d . . .
H45 H 0.5580 0.5068 0.0611 0.035 Uiso 1 1 calc R . .
C46 C 0.4766(2) 0.36149(17) 0.08720(12) 0.0220(5) Uani 1 1 d . . .
C47 C 0.3147(2) 0.10575(17) -0.07137(12) 0.0244(5) Uani 1 1 d . . .
H47 H 0.3516 0.0495 -0.0881 0.029 Uiso 1 1 calc R . .
C48 C 0.1736(2) 0.05268(19) -0.05857(13) 0.0308(6) Uani 1 1 d . . .
H48 H 0.1682 0.0113 -0.0200 0.037 Uiso 1 1 calc R . .
C49 C 0.1101(2) 0.1358(2) -0.03816(14) 0.0356(6) Uani 1 1 d . . .
H49A H 0.0199 0.1007 -0.0291 0.043 Uiso 1 1 calc R . .
H49B H 0.1548 0.1847 0.0053 0.043 Uiso 1 1 calc R . .
C50 C 0.1156(2) 0.1974(2) -0.09755(14) 0.0327(6) Uani 1 1 d . . .
H50 H 0.0735 0.2512 -0.0844 0.039 Uiso 1 1 calc R . .
C51 C 0.2559(2) 0.25303(18) -0.10894(13) 0.0291(6) Uani 1 1 d . . .
H51A H 0.2616 0.2946 -0.1468 0.035 Uiso 1 1 calc R . .
H51B H 0.3000 0.3021 -0.0654 0.035 Uiso 1 1 calc R . .
C52 C 0.3207(2) 0.17117(18) -0.12900(12) 0.0249(5) Uani 1 1 d . . .
H52 H 0.4121 0.2079 -0.1370 0.030 Uiso 1 1 calc R . .
C53 C 0.2520(2) 0.0965(2) -0.19661(13) 0.0319(6) Uani 1 1 d . . .
H53A H 0.2573 0.1373 -0.2349 0.038 Uiso 1 1 calc R . .
H53B H 0.2941 0.0439 -0.2105 0.038 Uiso 1 1 calc R . .
C54 C 0.1122(2) 0.04007(19) -0.18577(14) 0.0317(6) Uani 1 1 d . . .
H54 H 0.0680 -0.0089 -0.2301 0.038 Uiso 1 1 calc R . .
C55 C 0.1054(3) -0.02241(19) -0.12654(15) 0.0395(7) Uani 1 1 d . . .
H55A H 0.1464 -0.0761 -0.1396 0.047 Uiso 1 1 calc R . .
H55B H 0.0149 -0.0595 -0.1191 0.047 Uiso 1 1 calc R . .
C56 C 0.0475(2) 0.1221(2) -0.16505(14) 0.0324(6) Uani 1 1 d . . .
H56A H 0.0506 0.1626 -0.2033 0.039 Uiso 1 1 calc R . .
H56B H -0.0433 0.0861 -0.1577 0.039 Uiso 1 1 calc R . .
C57 C 0.6972(2) 0.37515(17) 0.05223(12) 0.0219(5) Uani 1 1 d . . .
H57 H 0.7121 0.4278 0.0202 0.026 Uiso 1 1 calc R . .
C58 C 0.7501(2) 0.43380(18) 0.12733(12) 0.0251(5) Uani 1 1 d . . .
H58 H 0.7024 0.4823 0.1441 0.030 Uiso 1 1 calc R . .
C59 C 0.7358(2) 0.35547(19) 0.17720(13) 0.0286(6) Uani 1 1 d . . .
H59A H 0.6444 0.3129 0.1778 0.034 Uiso 1 1 calc R . .
H59B H 0.7680 0.3943 0.2255 0.034 Uiso 1 1 calc R . .
C60 C 0.8114(2) 0.28250(19) 0.15293(13) 0.0311(6) Uani 1 1 d . . .
H60 H 0.8023 0.2316 0.1857 0.037 Uiso 1 1 calc R . .
C61 C 0.7573(2) 0.22192(18) 0.07904(13) 0.0275(6) Uani 1 1 d . . .
H61A H 0.6660 0.1793 0.0799 0.033 Uiso 1 1 calc R . .
H61B H 0.8038 0.1732 0.0627 0.033 Uiso 1 1 calc R . .
C62 C 0.7708(2) 0.29933(18) 0.02830(12) 0.0235(5) Uani 1 1 d . . .
H62 H 0.7362 0.2590 -0.0200 0.028 Uiso 1 1 calc R . .
C63 C 0.9124(2) 0.36430(19) 0.02729(13) 0.0287(6) Uani 1 1 d . . .
H63A H 0.9222 0.4142 -0.0056 0.034 Uiso 1 1 calc R . .
H63B H 0.9602 0.3167 0.0107 0.034 Uiso 1 1 calc R . .
C64 C 0.9671(2) 0.42577(19) 0.10104(13) 0.0298(6) Uani 1 1 d . . .
H64 H 1.0593 0.4688 0.1001 0.036 Uiso 1 1 calc R . .
C65 C 0.8912(2) 0.49835(18) 0.12550(14) 0.0297(6) Uani 1 1 d . . .
H65A H 0.9261 0.5393 0.1730 0.036 Uiso 1 1 calc R . .
H65B H 0.9001 0.5489 0.0931 0.036 Uiso 1 1 calc R . .
C66 C 0.9531(2) 0.3479(2) 0.15144(14) 0.0343(6) Uani 1 1 d . . .
H66A H 0.9885 0.3871 0.1992 0.041 Uiso 1 1 calc R . .
H66B H 1.0015 0.3004 0.1358 0.041 Uiso 1 1 calc R . .
C67 C 0.3150(2) 0.74595(17) 0.18375(13) 0.0249(6) Uani 1 1 d . . .
H67 H 0.3567 0.7410 0.1416 0.030 Uiso 1 1 calc R . .
C68 C 0.3849(2) 0.77898(18) 0.24778(13) 0.0279(6) Uani 1 1 d . . .
H68 H 0.4751 0.7965 0.2499 0.033 Uiso 1 1 calc R . .
C69 C 0.3238(2) 0.78680(19) 0.30953(13) 0.0291(6) Uani 1 1 d . . .
H69 H 0.3724 0.8100 0.3537 0.035 Uiso 1 1 calc R . .
C70 C 0.1928(2) 0.76084(17) 0.30671(13) 0.0230(5) Uani 1 1 d . . .
H70 H 0.1510 0.7656 0.3488 0.028 Uiso 1 1 calc R . .
C71 C 0.1227(2) 0.72801(18) 0.24268(13) 0.0272(6) Uani 1 1 d . . .
H71 H 0.0326 0.7108 0.2406 0.033 Uiso 1 1 calc R . .
C72 C 0.1836(2) 0.72000(18) 0.18090(13) 0.0274(6) Uani 1 1 d . . .
H72 H 0.1350 0.6967 0.1368 0.033 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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 116.92(19) . . yes
C1 N1 C14 115.94(18) . . yes
C2 N1 C14 117.18(17) . . yes
C1 N2 C13 120.40(19) . . yes
C1 N2 C24 118.18(19) . . yes
C13 N2 C24 116.39(18) . . yes
C34 N3 C35 118.35(19) . . yes
C34 N3 C47 117.11(19) . . yes
C35 N3 C47 117.23(17) . . yes
C34 N4 C46 117.65(19) . . yes
C34 N4 C57 116.63(18) . . yes
C46 N4 C57 118.51(17) . . yes
N2 C1 N1 113.4(2) . . ?
C7 C2 C3 120.1(2) . . ?
C7 C2 N1 120.01(19) . . ?
C3 C2 N1 119.8(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 118.7(2) . . ?
C2 C7 C8 118.4(2) . . ?
C6 C7 C8 122.8(2) . . ?
C13 C8 C9 119.2(2) . . ?
C13 C8 C7 118.9(2) . . ?
C9 C8 C7 122.0(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 N2 119.0(2) . . ?
C8 C13 N2 121.3(2) . . ?
N1 C14 C19 110.17(17) . . ?
N1 C14 C15 111.77(18) . . ?
C19 C14 C15 108.24(18) . . ?
N1 C14 H14 108.9 . . ?
C19 C14 H14 108.9 . . ?
C15 C14 H14 108.9 . . ?
C16 C15 C22 109.4(2) . . ?
C16 C15 C14 110.83(18) . . ?
C22 C15 C14 108.02(18) . . ?
C16 C15 H15 109.5 . . ?
C22 C15 H15 109.5 . . ?
C14 C15 H15 109.5 . . ?
C15 C16 C17 109.70(19) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C23 C17 C16 110.7(2) . . ?
C23 C17 C18 109.7(2) . . ?
C16 C17 C18 107.7(2) . . ?
C23 C17 H17 109.6 . . ?
C16 C17 H17 109.6 . . ?
C18 C17 H17 109.6 . . ?
C19 C18 C17 109.51(19) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 109.9(2) . . ?
C20 C19 C14 108.41(18) . . ?
C18 C19 C14 110.68(18) . . ?
C20 C19 H19 109.3 . . ?
C18 C19 H19 109.3 . . ?
C14 C19 H19 109.3 . . ?
C19 C20 C21 109.99(19) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C23 C21 C20 109.6(2) . . ?
C23 C21 C22 109.2(2) . . ?
C20 C21 C22 108.9(2) . . ?
C23 C21 H21 109.7 . . ?
C20 C21 H21 109.7 . . ?
C22 C21 H21 109.7 . . ?
C21 C22 C15 110.31(18) . . ?
C21 C22 H22A 109.6 . . ?
C15 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C15 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C21 C23 C17 109.7(2) . . ?
C21 C23 H23A 109.7 . . ?
C17 C23 H23A 109.7 . . ?
C21 C23 H23B 109.7 . . ?
C17 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N2 C24 C25 112.00(19) . . ?
N2 C24 C29 111.41(18) . . ?
C25 C24 C29 108.23(19) . . ?
N2 C24 H24 108.4 . . ?
C25 C24 H24 108.4 . . ?
C29 C24 H24 108.4 . . ?
C26 C25 C32 109.4(2) . . ?
C26 C25 C24 111.20(19) . . ?
C32 C25 C24 108.2(2) . . ?
C26 C25 H25 109.3 . . ?
C32 C25 H25 109.3 . . ?
C24 C25 H25 109.3 . . ?
C25 C26 C27 109.4(2) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C33 109.8(2) . . ?
C28 C27 C26 108.0(2) . . ?
C33 C27 C26 110.7(2) . . ?
C28 C27 H27 109.4 . . ?
C33 C27 H27 109.4 . . ?
C26 C27 H27 109.4 . . ?
C27 C28 C29 109.8(2) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 109.5(2) . . ?
C30 C29 C24 108.4(2) . . ?
C28 C29 C24 110.83(19) . . ?
C30 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C24 C29 H29 109.4 . . ?
C29 C30 C31 110.0(2) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C33 C31 C32 109.5(2) . . ?
C33 C31 C30 109.0(2) . . ?
C32 C31 C30 108.7(2) . . ?
C33 C31 H31 109.9 . . ?
C32 C31 H31 109.9 . . ?
C30 C31 H31 109.9 . . ?
C31 C32 C25 110.3(2) . . ?
C31 C32 H32A 109.6 . . ?
C25 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C25 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C31 C33 C27 109.5(2) . . ?
C31 C33 H33A 109.8 . . ?
C27 C33 H33A 109.8 . . ?
C31 C33 H33B 109.8 . . ?
C27 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
N3 C34 N4 112.3(2) . . ?
C40 C35 C36 120.2(2) . . ?
C40 C35 N3 120.5(2) . . ?
C36 C35 N3 119.2(2) . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 118.4(2) . . ?
C35 C40 C41 118.7(2) . . ?
C39 C40 C41 122.9(2) . . ?
C46 C41 C42 119.1(2) . . ?
C46 C41 C40 117.7(2) . . ?
C42 C41 C40 123.2(2) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.7(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.2(2) . . ?
C41 C46 N4 120.4(2) . . ?
C45 C46 N4 119.3(2) . . ?
N3 C47 C52 110.83(18) . . ?
N3 C47 C48 111.52(19) . . ?
C52 C47 C48 108.4(2) . . ?
N3 C47 H47 108.7 . . ?
C52 C47 H47 108.7 . . ?
C48 C47 H47 108.7 . . ?
C49 C48 C55 109.8(2) . . ?
C49 C48 C47 110.60(19) . . ?
C55 C48 C47 108.2(2) . . ?
C49 C48 H48 109.4 . . ?
C55 C48 H48 109.4 . . ?
C47 C48 H48 109.4 . . ?
C50 C49 C48 109.6(2) . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C49 C50 C51 108.5(2) . . ?
C49 C50 C56 110.0(2) . . ?
C51 C50 C56 109.7(2) . . ?
C49 C50 H50 109.6 . . ?
C51 C50 H50 109.6 . . ?
C56 C50 H50 109.6 . . ?
C52 C51 C50 109.75(19) . . ?
C52 C51 H51A 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 109.0(2) . . ?
C51 C52 C47 111.21(19) . . ?
C53 C52 C47 108.48(19) . . ?
C51 C52 H52 109.4 . . ?
C53 C52 H52 109.4 . . ?
C47 C52 H52 109.4 . . ?
C54 C53 C52 110.3(2) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 109.0(2) . . ?
C53 C54 C56 109.2(2) . . ?
C55 C54 C56 109.1(2) . . ?
C53 C54 H54 109.9 . . ?
C55 C54 H54 109.9 . . ?
C56 C54 H54 109.9 . . ?
C54 C55 C48 109.8(2) . . ?
C54 C55 H55A 109.7 . . ?
C48 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C48 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C50 C56 C54 109.9(2) . . ?
C50 C56 H56A 109.7 . . ?
C54 C56 H56A 109.7 . . ?
C50 C56 H56B 109.7 . . ?
C54 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
N4 C57 C58 112.05(18) . . ?
N4 C57 C62 109.37(17) . . ?
C58 C57 C62 108.22(19) . . ?
N4 C57 H57 109.0 . . ?
C58 C57 H57 109.0 . . ?
C62 C57 H57 109.0 . . ?
C65 C58 C59 109.8(2) . . ?
C65 C58 C57 108.24(19) . . ?
C59 C58 C57 110.64(19) . . ?
C65 C58 H58 109.4 . . ?
C59 C58 H58 109.4 . . ?
C57 C58 H58 109.4 . . ?
C58 C59 C60 109.75(19) . . ?
C58 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C61 C60 C59 108.4(2) . . ?
C61 C60 C66 109.5(2) . . ?
C59 C60 C66 110.0(2) . . ?
C61 C60 H60 109.6 . . ?
C59 C60 H60 109.6 . . ?
C66 C60 H60 109.6 . . ?
C60 C61 C62 110.05(19) . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C63 C62 C61 109.0(2) . . ?
C63 C62 C57 108.85(18) . . ?
C61 C62 C57 110.53(18) . . ?
C63 C62 H62 109.5 . . ?
C61 C62 H62 109.5 . . ?
C57 C62 H62 109.5 . . ?
C62 C63 C64 110.1(2) . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 C65 108.6(2) . . ?
C63 C64 C66 109.3(2) . . ?
C65 C64 C66 109.3(2) . . ?
C63 C64 H64 109.9 . . ?
C65 C64 H64 109.9 . . ?
C66 C64 H64 109.9 . . ?
C58 C65 C64 110.55(19) . . ?
C58 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C64 C66 C60 109.7(2) . . ?
C64 C66 H66A 109.7 . . ?
C60 C66 H66A 109.7 . . ?
C64 C66 H66B 109.7 . . ?
C60 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C72 119.8(2) . . ?
C68 C67 H67 120.1 . . ?
C72 C67 H67 120.1 . . ?
C67 C68 C69 120.2(2) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 119.8(2) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.2(2) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 120.0(2) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
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
N1 C1 1.377(3) . yes
N1 C2 1.444(3) . yes
N1 C14 1.489(3) . yes
N2 C1 1.342(3) . yes
N2 C13 1.452(3) . yes
N2 C24 1.496(3) . yes
N3 C34 1.359(3) . yes
N3 C35 1.442(3) . yes
N3 C47 1.494(3) . yes
N4 C34 1.372(3) . yes
N4 C46 1.444(3) . yes
N4 C57 1.483(3) . yes
C2 C7 1.392(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.478(3) . ?
C8 C13 1.394(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C14 C19 1.540(3) . ?
C14 C15 1.542(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.529(3) . ?
C15 C22 1.532(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.533(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C23 1.527(4) . ?
C17 C18 1.537(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.532(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.525(4) . ?
C21 C22 1.531(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.531(3) . ?
C24 C29 1.534(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.525(3) . ?
C25 C32 1.529(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.531(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(4) . ?
C27 C33 1.531(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.530(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.525(3) . ?
C31 C32 1.529(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 C40 1.390(3) . ?
C35 C36 1.393(3) . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.479(3) . ?
C41 C46 1.389(3) . ?
C41 C42 1.394(3) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C47 C52 1.530(3) . ?
C47 C48 1.538(3) . ?
C47 H47 1.0000 . ?
C48 C49 1.534(4) . ?
C48 C55 1.536(4) . ?
C48 H48 1.0000 . ?
C49 C50 1.525(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.529(3) . ?
C50 C56 1.530(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.529(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.529(3) . ?
C52 H52 1.0000 . ?
C53 C54 1.524(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.528(3) . ?
C54 C56 1.532(3) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.540(3) . ?
C57 C62 1.545(3) . ?
C57 H57 1.0000 . ?
C58 C65 1.527(3) . ?
C58 C59 1.529(3) . ?
C58 H58 1.0000 . ?
C59 C60 1.533(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.529(3) . ?
C60 C66 1.534(3) . ?
C60 H60 1.0000 . ?
C61 C62 1.533(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.531(3) . ?
C62 H62 1.0000 . ?
C63 C64 1.531(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.532(3) . ?
C64 C66 1.532(3) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.375(3) . ?
C67 C72 1.383(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.376(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
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
C13 N2 C1 N1 35.7(3) . . . . ?
C24 N2 C1 N1 -170.25(19) . . . . ?
C2 N1 C1 N2 49.6(3) . . . . ?
C14 N1 C1 N2 -165.62(18) . . . . ?
C1 N1 C2 C7 -72.3(3) . . . . ?
C14 N1 C2 C7 143.3(2) . . . . ?
C1 N1 C2 C3 104.8(3) . . . . ?
C14 N1 C2 C3 -39.5(3) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
N1 C2 C3 C4 -178.0(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
N1 C2 C7 C6 178.2(2) . . . . ?
C3 C2 C7 C8 -178.7(2) . . . . ?
N1 C2 C7 C8 -1.5(3) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C2 C7 C8 C13 45.2(3) . . . . ?
C6 C7 C8 C13 -134.5(2) . . . . ?
C2 C7 C8 C9 -134.1(2) . . . . ?
C6 C7 C8 C9 46.2(3) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C11 C12 C13 N2 -177.6(2) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C7 C8 C13 C12 -178.2(2) . . . . ?
C9 C8 C13 N2 178.0(2) . . . . ?
C7 C8 C13 N2 -1.4(3) . . . . ?
C1 N2 C13 C12 110.6(3) . . . . ?
C24 N2 C13 C12 -43.8(3) . . . . ?
C1 N2 C13 C8 -66.2(3) . . . . ?
C24 N2 C13 C8 139.3(2) . . . . ?
C1 N1 C14 C19 47.9(3) . . . . ?
C2 N1 C14 C19 -167.47(18) . . . . ?
C1 N1 C14 C15 168.25(19) . . . . ?
C2 N1 C14 C15 -47.1(3) . . . . ?
N1 C14 C15 C16 -63.9(2) . . . . ?
C19 C14 C15 C16 57.6(2) . . . . ?
N1 C14 C15 C22 176.27(17) . . . . ?
C19 C14 C15 C22 -62.2(2) . . . . ?
C22 C15 C16 C17 58.2(2) . . . . ?
C14 C15 C16 C17 -60.8(3) . . . . ?
C15 C16 C17 C23 -58.5(3) . . . . ?
C15 C16 C17 C18 61.5(3) . . . . ?
C23 C17 C18 C19 58.9(3) . . . . ?
C16 C17 C18 C19 -61.6(3) . . . . ?
C17 C18 C19 C20 -58.6(2) . . . . ?
C17 C18 C19 C14 61.1(3) . . . . ?
N1 C14 C19 C20 -174.66(18) . . . . ?
C15 C14 C19 C20 62.8(2) . . . . ?
N1 C14 C19 C18 64.8(2) . . . . ?
C15 C14 C19 C18 -57.7(2) . . . . ?
C18 C19 C20 C21 59.2(2) . . . . ?
C14 C19 C20 C21 -61.8(2) . . . . ?
C19 C20 C21 C23 -59.8(3) . . . . ?
C19 C20 C21 C22 59.6(2) . . . . ?
C23 C21 C22 C15 60.1(3) . . . . ?
C20 C21 C22 C15 -59.5(3) . . . . ?
C16 C15 C22 C21 -59.7(2) . . . . ?
C14 C15 C22 C21 61.0(2) . . . . ?
C20 C21 C23 C17 60.0(3) . . . . ?
C22 C21 C23 C17 -59.2(3) . . . . ?
C16 C17 C23 C21 59.0(3) . . . . ?
C18 C17 C23 C21 -59.7(2) . . . . ?
C1 N2 C24 C25 155.6(2) . . . . ?
C13 N2 C24 C25 -49.4(3) . . . . ?
C1 N2 C24 C29 34.2(3) . . . . ?
C13 N2 C24 C29 -170.77(19) . . . . ?
N2 C24 C25 C26 -65.8(3) . . . . ?
C29 C24 C25 C26 57.4(3) . . . . ?
N2 C24 C25 C32 174.04(18) . . . . ?
C29 C24 C25 C32 -62.8(2) . . . . ?
C32 C25 C26 C27 58.9(3) . . . . ?
C24 C25 C26 C27 -60.5(3) . . . . ?
C25 C26 C27 C28 61.2(3) . . . . ?
C25 C26 C27 C33 -59.1(3) . . . . ?
C33 C27 C28 C29 59.4(3) . . . . ?
C26 C27 C28 C29 -61.4(3) . . . . ?
C27 C28 C29 C30 -58.9(3) . . . . ?
C27 C28 C29 C24 60.6(3) . . . . ?
N2 C24 C29 C30 -173.34(19) . . . . ?
C25 C24 C29 C30 63.1(2) . . . . ?
N2 C24 C29 C28 66.5(3) . . . . ?
C25 C24 C29 C28 -57.1(2) . . . . ?
C28 C29 C30 C31 59.4(3) . . . . ?
C24 C29 C30 C31 -61.6(3) . . . . ?
C29 C30 C31 C33 -60.1(3) . . . . ?
C29 C30 C31 C32 59.1(3) . . . . ?
C33 C31 C32 C25 59.8(3) . . . . ?
C30 C31 C32 C25 -59.1(3) . . . . ?
C26 C25 C32 C31 -60.0(3) . . . . ?
C24 C25 C32 C31 61.3(3) . . . . ?
C32 C31 C33 C27 -58.7(3) . . . . ?
C30 C31 C33 C27 60.1(3) . . . . ?
C28 C27 C33 C31 -60.2(3) . . . . ?
C26 C27 C33 C31 58.9(3) . . . . ?
C35 N3 C34 N4 -41.1(3) . . . . ?
C47 N3 C34 N4 169.52(19) . . . . ?
C46 N4 C34 N3 -46.1(3) . . . . ?
C57 N4 C34 N3 163.97(18) . . . . ?
C34 N3 C35 C40 71.1(3) . . . . ?
C47 N3 C35 C40 -139.5(2) . . . . ?
C34 N3 C35 C36 -104.9(3) . . . . ?
C47 N3 C35 C36 44.4(3) . . . . ?
C40 C35 C36 C37 0.7(4) . . . . ?
N3 C35 C36 C37 176.8(2) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C36 C35 C40 C39 -1.0(4) . . . . ?
N3 C35 C40 C39 -177.0(2) . . . . ?
C36 C35 C40 C41 175.9(2) . . . . ?
N3 C35 C40 C41 -0.1(3) . . . . ?
C38 C39 C40 C35 0.5(4) . . . . ?
C38 C39 C40 C41 -176.3(2) . . . . ?
C35 C40 C41 C46 -45.4(3) . . . . ?
C39 C40 C41 C46 131.4(3) . . . . ?
C35 C40 C41 C42 134.2(3) . . . . ?
C39 C40 C41 C42 -49.1(4) . . . . ?
C46 C41 C42 C43 0.3(4) . . . . ?
C40 C41 C42 C43 -179.3(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C42 C41 C46 C45 -0.7(3) . . . . ?
C40 C41 C46 C45 178.9(2) . . . . ?
C42 C41 C46 N4 -177.9(2) . . . . ?
C40 C41 C46 N4 1.6(3) . . . . ?
C44 C45 C46 C41 0.6(4) . . . . ?
C44 C45 C46 N4 177.9(2) . . . . ?
C34 N4 C46 C41 71.9(3) . . . . ?
C57 N4 C46 C41 -138.8(2) . . . . ?
C34 N4 C46 C45 -105.4(2) . . . . ?
C57 N4 C46 C45 43.9(3) . . . . ?
C34 N3 C47 C52 -43.2(3) . . . . ?
C35 N3 C47 C52 167.11(19) . . . . ?
C34 N3 C47 C48 -164.06(19) . . . . ?
C35 N3 C47 C48 46.2(3) . . . . ?
N3 C47 C48 C49 64.5(3) . . . . ?
C52 C47 C48 C49 -57.7(3) . . . . ?
N3 C47 C48 C55 -175.11(18) . . . . ?
C52 C47 C48 C55 62.6(2) . . . . ?
C55 C48 C49 C50 -58.7(3) . . . . ?
C47 C48 C49 C50 60.6(3) . . . . ?
C48 C49 C50 C51 -60.9(3) . . . . ?
C48 C49 C50 C56 59.0(3) . . . . ?
C49 C50 C51 C52 60.4(3) . . . . ?
C56 C50 C51 C52 -59.7(3) . . . . ?
C50 C51 C52 C53 59.7(3) . . . . ?
C50 C51 C52 C47 -59.8(3) . . . . ?
N3 C47 C52 C51 -65.2(2) . . . . ?
C48 C47 C52 C51 57.5(2) . . . . ?
N3 C47 C52 C53 174.94(19) . . . . ?
C48 C47 C52 C53 -62.4(2) . . . . ?
C51 C52 C53 C54 -60.1(3) . . . . ?
C47 C52 C53 C54 61.1(3) . . . . ?
C52 C53 C54 C55 -59.3(3) . . . . ?
C52 C53 C54 C56 59.8(3) . . . . ?
C53 C54 C55 C48 59.4(3) . . . . ?
C56 C54 C55 C48 -59.7(3) . . . . ?
C49 C48 C55 C54 59.5(3) . . . . ?
C47 C48 C55 C54 -61.3(3) . . . . ?
C49 C50 C56 C54 -59.9(3) . . . . ?
C51 C50 C56 C54 59.3(3) . . . . ?
C53 C54 C56 C50 -59.1(3) . . . . ?
C55 C54 C56 C50 59.9(3) . . . . ?
C34 N4 C57 C58 -168.73(19) . . . . ?
C46 N4 C57 C58 41.6(3) . . . . ?
C34 N4 C57 C62 -48.7(3) . . . . ?
C46 N4 C57 C62 161.60(19) . . . . ?
N4 C57 C58 C65 -177.38(18) . . . . ?
C62 C57 C58 C65 61.9(2) . . . . ?
N4 C57 C58 C59 62.3(2) . . . . ?
C62 C57 C58 C59 -58.4(2) . . . . ?
C65 C58 C59 C60 -58.5(3) . . . . ?
C57 C58 C59 C60 60.9(3) . . . . ?
C58 C59 C60 C61 -60.7(3) . . . . ?
C58 C59 C60 C66 59.1(3) . . . . ?
C59 C60 C61 C62 60.4(3) . . . . ?
C66 C60 C61 C62 -59.7(3) . . . . ?
C60 C61 C62 C63 59.5(2) . . . . ?
C60 C61 C62 C57 -60.1(3) . . . . ?
N4 C57 C62 C63 175.80(19) . . . . ?
C58 C57 C62 C63 -61.9(2) . . . . ?
N4 C57 C62 C61 -64.5(2) . . . . ?
C58 C57 C62 C61 57.8(2) . . . . ?
C61 C62 C63 C64 -59.7(2) . . . . ?
C57 C62 C63 C64 60.9(2) . . . . ?
C62 C63 C64 C65 -59.1(3) . . . . ?
C62 C63 C64 C66 60.0(3) . . . . ?
C59 C58 C65 C64 59.1(3) . . . . ?
C57 C58 C65 C64 -61.7(3) . . . . ?
C63 C64 C65 C58 59.8(3) . . . . ?
C66 C64 C65 C58 -59.3(3) . . . . ?
C63 C64 C66 C60 -59.6(3) . . . . ?
C65 C64 C66 C60 59.1(3) . . . . ?
C61 C60 C66 C64 59.5(3) . . . . ?
C59 C60 C66 C64 -59.5(3) . . . . ?
C72 C67 C68 C69 -0.3(3) . . . . ?
C67 C68 C69 C70 0.4(3) . . . . ?
C68 C69 C70 C71 -0.5(3) . . . . ?
C69 C70 C71 C72 0.6(3) . . . . ?
C68 C67 C72 C71 0.4(3) . . . . ?
C70 C71 C72 C67 -0.6(3) . . . . ?
