#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001950.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_7001950
loop_
_publ_author_name
'Lorber, Christian'
'Vendier, Laure'
_publ_section_title
;
 Synthesis and structure of early transition metal NHC complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6972
_journal_paper_doi               10.1039/b905056f
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H25 N2, Cl'
_chemical_formula_sum            'C21 H25 Cl N2'
_chemical_formula_weight         340.88
_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                93.658(9)
_cell_angle_beta                 116.037(11)
_cell_angle_gamma                90.853(9)
_cell_formula_units_Z            8
_cell_length_a                   16.2380(18)
_cell_length_b                   16.3664(16)
_cell_length_c                   16.5630(18)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.1467
_cell_measurement_theta_min      2.5755
_cell_measurement_wavelength     0.71073
_cell_volume                     3942.4(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_orient_matrix_UB_11      -0.038745927
_diffrn_orient_matrix_UB_12      -0.0218868324
_diffrn_orient_matrix_UB_13      -0.0014262341
_diffrn_orient_matrix_UB_21      0.0286801992
_diffrn_orient_matrix_UB_22      -0.0309640555
_diffrn_orient_matrix_UB_23      0.0243054441
_diffrn_orient_matrix_UB_31      0.0066872478
_diffrn_orient_matrix_UB_32      0.0214687197
_diffrn_orient_matrix_UB_33      0.0411480844
_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  0.0956
_diffrn_reflns_av_unetI/netI     0.3659
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29327
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.95518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         14914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0177P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                4253
_reflns_number_total             14914
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b905056f.txt
_cod_data_source_block           cl1111
_cod_original_cell_volume        3942.4(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7001950
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
C1 C 0.6898(2) 0.8024(2) -0.3799(2) 0.0323(9) Uani 1 1 d . . .
H1 H 0.6812 0.8067 -0.4387 0.039 Uiso 1 1 calc R . .
C2 C 0.6677(2) 0.7736(2) -0.2622(2) 0.0394(10) Uani 1 1 d . . .
H2 H 0.6407 0.7541 -0.2275 0.047 Uiso 1 1 calc R . .
C3 C 0.7494(2) 0.8144(2) -0.2315(2) 0.0388(10) Uani 1 1 d . . .
H3 H 0.7896 0.8285 -0.1715 0.047 Uiso 1 1 calc R . .
C4 C 0.5449(2) 0.7274(2) -0.4187(2) 0.0319(9) Uani 1 1 d . . .
C5 C 0.5324(2) 0.6435(2) -0.4149(2) 0.0368(10) Uani 1 1 d . . .
C6 C 0.4516(3) 0.6060(2) -0.4798(2) 0.0422(11) Uani 1 1 d . . .
H6 H 0.4416 0.5499 -0.4797 0.051 Uiso 1 1 calc R . .
C7 C 0.3852(3) 0.6487(3) -0.5448(2) 0.0430(11) Uani 1 1 d . . .
C8 C 0.4012(2) 0.7325(2) -0.5427(2) 0.0391(10) Uani 1 1 d . . .
H8 H 0.3569 0.7619 -0.586 0.047 Uiso 1 1 calc R . .
C9 C 0.4792(2) 0.7740(2) -0.4796(2) 0.0331(10) Uani 1 1 d . . .
C10 C 0.6033(2) 0.5943(2) -0.3464(2) 0.0502(11) Uani 1 1 d . . .
H10A H 0.6057 0.6082 -0.2881 0.075 Uiso 1 1 calc R . .
H10B H 0.6622 0.6065 -0.3444 0.075 Uiso 1 1 calc R . .
H10C H 0.5872 0.537 -0.3628 0.075 Uiso 1 1 calc R . .
C11 C 0.2990(2) 0.6061(2) -0.6176(2) 0.0613(12) Uani 1 1 d . . .
H11A H 0.3107 0.5858 -0.6671 0.092 Uiso 1 1 calc R . .
H11B H 0.251 0.6443 -0.6383 0.092 Uiso 1 1 calc R . .
H11C H 0.2805 0.5612 -0.5938 0.092 Uiso 1 1 calc R . .
C12 C 0.4927(2) 0.86547(19) -0.4799(2) 0.0466(11) Uani 1 1 d . . .
H12A H 0.5221 0.8894 -0.4189 0.07 Uiso 1 1 calc R . .
H12B H 0.4342 0.8888 -0.5113 0.07 Uiso 1 1 calc R . .
H12C H 0.5305 0.8763 -0.5095 0.07 Uiso 1 1 calc R . .
C13 C 0.8406(2) 0.8758(2) -0.3034(2) 0.0297(9) Uani 1 1 d . . .
C14 C 0.9242(2) 0.8379(2) -0.2726(2) 0.0318(10) Uani 1 1 d . . .
C15 C 0.9976(2) 0.8839(2) -0.2697(2) 0.0391(10) Uani 1 1 d . . .
H15 H 1.0544 0.8606 -0.2497 0.047 Uiso 1 1 calc R . .
C16 C 0.9900(3) 0.9626(2) -0.2950(2) 0.0378(10) Uani 1 1 d . . .
C17 C 0.9052(3) 0.9973(2) -0.3245(2) 0.0407(10) Uani 1 1 d . . .
H17 H 0.8997 1.0509 -0.3412 0.049 Uiso 1 1 calc R . .
C18 C 0.8285(2) 0.9544(2) -0.3299(2) 0.0342(10) Uani 1 1 d . . .
C19 C 0.9316(2) 0.7509(2) -0.2475(2) 0.0466(11) Uani 1 1 d . . .
H19A H 0.9894 0.7311 -0.2409 0.07 Uiso 1 1 calc R . .
H19B H 0.8825 0.7174 -0.2939 0.07 Uiso 1 1 calc R . .
H19C H 0.9275 0.7486 -0.1916 0.07 Uiso 1 1 calc R . .
C20 C 1.0725(2) 1.0105(2) -0.2907(2) 0.0580(12) Uani 1 1 d . . .
H20A H 1.1272 0.9827 -0.2563 0.087 Uiso 1 1 calc R . .
H20B H 1.0763 1.0644 -0.2625 0.087 Uiso 1 1 calc R . .
H20C H 1.0663 1.0146 -0.3506 0.087 Uiso 1 1 calc R . .
C21 C 0.7376(2) 0.9941(2) -0.3626(2) 0.0473(11) Uani 1 1 d . . .
H21A H 0.7471 1.0524 -0.36 0.071 Uiso 1 1 calc R . .
H21B H 0.7086 0.9815 -0.325 0.071 Uiso 1 1 calc R . .
H21C H 0.6989 0.9736 -0.4237 0.071 Uiso 1 1 calc R . .
C22 C 1.1689(3) 0.7725(2) -0.3810(2) 0.0432(11) Uani 1 1 d . . .
H22 H 1.1706 0.7836 -0.3244 0.052 Uiso 1 1 calc R . .
C23 C 1.1220(3) 0.7314(2) -0.5243(3) 0.0600(13) Uani 1 1 d . . .
H23 H 1.0857 0.7091 -0.5827 0.072 Uiso 1 1 calc R . .
C24 C 1.2062(3) 0.7665(3) -0.4929(2) 0.0621(14) Uani 1 1 d . . .
H24 H 1.2396 0.7728 -0.5257 0.075 Uiso 1 1 calc R . .
C25 C 1.0154(3) 0.7021(3) -0.4558(2) 0.0395(10) Uani 1 1 d . . .
C26 C 0.9390(3) 0.7488(3) -0.4873(2) 0.0468(11) Uani 1 1 d . . .
C27 C 0.8582(3) 0.7152(3) -0.4918(2) 0.0535(12) Uani 1 1 d . . .
H27 H 0.8058 0.7454 -0.5123 0.064 Uiso 1 1 calc R . .
C28 C 0.8553(3) 0.6379(3) -0.4663(3) 0.0581(13) Uani 1 1 d . . .
C29 C 0.9324(4) 0.5926(3) -0.4359(3) 0.0586(13) Uani 1 1 d . . .
H29 H 0.9294 0.54 -0.4187 0.07 Uiso 1 1 calc R . .
C30 C 1.0142(3) 0.6239(3) -0.4305(2) 0.0458(11) Uani 1 1 d . . .
C31 C 0.9424(2) 0.8347(2) -0.5129(2) 0.0647(13) Uani 1 1 d . . .
H31A H 0.9732 0.8708 -0.4594 0.097 Uiso 1 1 calc R . .
H31B H 0.8811 0.8517 -0.5468 0.097 Uiso 1 1 calc R . .
H31C H 0.9752 0.8364 -0.549 0.097 Uiso 1 1 calc R . .
C32 C 0.7650(3) 0.6018(3) -0.4725(3) 0.0970(17) Uani 1 1 d . . .
H32A H 0.7544 0.5467 -0.4999 0.146 Uiso 1 1 calc R . .
H32B H 0.7154 0.6345 -0.5085 0.146 Uiso 1 1 calc R . .
H32C H 0.7685 0.6014 -0.4132 0.146 Uiso 1 1 calc R . .
C33 C 1.0993(3) 0.5753(2) -0.3946(2) 0.0647(13) Uani 1 1 d . . .
H33A H 1.1423 0.5999 -0.3368 0.097 Uiso 1 1 calc R . .
H33B H 1.1267 0.5749 -0.4356 0.097 Uiso 1 1 calc R . .
H33C H 1.0834 0.5201 -0.3886 0.097 Uiso 1 1 calc R . .
C34 C 1.3203(3) 0.8354(3) -0.3461(3) 0.0402(11) Uani 1 1 d . . .
C35 C 1.3292(3) 0.9174(3) -0.3592(3) 0.0490(12) Uani 1 1 d . . .
C36 C 1.4128(3) 0.9575(3) -0.3079(3) 0.0554(12) Uani 1 1 d . . .
H36 H 1.4208 1.0123 -0.3158 0.066 Uiso 1 1 calc R . .
C37 C 1.4848(3) 0.9190(3) -0.2453(3) 0.0553(13) Uani 1 1 d . . .
C38 C 1.4712(3) 0.8381(3) -0.2326(3) 0.0528(12) Uani 1 1 d . . .
H38 H 1.5187 0.8128 -0.1877 0.063 Uiso 1 1 calc R . .
C39 C 1.3907(3) 0.7939(3) -0.2836(3) 0.0431(11) Uani 1 1 d . . .
C40 C 1.2503(2) 0.9610(2) -0.4259(3) 0.0727(14) Uani 1 1 d . . .
H40A H 1.2694 1.0169 -0.4256 0.109 Uiso 1 1 calc R . .
H40B H 1.2004 0.9599 -0.4096 0.109 Uiso 1 1 calc R . .
H40C H 1.2306 0.9343 -0.4851 0.109 Uiso 1 1 calc R . .
C41 C 1.5770(3) 0.9641(2) -0.1910(3) 0.0863(16) Uani 1 1 d . . .
H41A H 1.6155 0.9547 -0.2209 0.13 Uiso 1 1 calc R . .
H41B H 1.6056 0.9443 -0.132 0.13 Uiso 1 1 calc R . .
H41C H 1.5684 1.0217 -0.1858 0.13 Uiso 1 1 calc R . .
C42 C 1.3784(2) 0.7046(2) -0.2716(2) 0.0615(12) Uani 1 1 d . . .
H42A H 1.4353 0.6857 -0.2281 0.092 Uiso 1 1 calc R . .
H42B H 1.3599 0.6731 -0.3282 0.092 Uiso 1 1 calc R . .
H42C H 1.3321 0.6983 -0.2509 0.092 Uiso 1 1 calc R . .
C43 C 1.2963(2) 0.3146(2) -0.1269(2) 0.0320(9) Uani 1 1 d . . .
H43 H 1.3013 0.3177 -0.0687 0.038 Uiso 1 1 calc R . .
C44 C 1.2476(3) 0.3282(2) -0.2718(2) 0.0400(10) Uani 1 1 d . . .
H44 H 1.2122 0.3432 -0.3299 0.048 Uiso 1 1 calc R . .
C45 C 1.3231(3) 0.2850(2) -0.2454(2) 0.0417(11) Uani 1 1 d . . .
H45 H 1.3502 0.2643 -0.281 0.05 Uiso 1 1 calc R . .
C46 C 1.1540(2) 0.3896(2) -0.1992(2) 0.0344(10) Uani 1 1 d . . .
C47 C 1.1635(3) 0.4732(2) -0.1820(2) 0.0388(10) Uani 1 1 d . . .
C48 C 1.0861(3) 0.5133(2) -0.1881(2) 0.0391(10) Uani 1 1 d . . .
H48 H 1.0898 0.57 -0.1769 0.047 Uiso 1 1 calc R . .
C49 C 1.0038(2) 0.4703(2) -0.2104(2) 0.0361(10) Uani 1 1 d . . .
C50 C 0.9986(2) 0.3865(2) -0.2270(2) 0.0380(10) Uani 1 1 d . . .
H50 H 0.9433 0.3577 -0.2426 0.046 Uiso 1 1 calc R . .
C51 C 1.0739(3) 0.3439(2) -0.2211(2) 0.0350(10) Uani 1 1 d . . .
C52 C 1.2528(2) 0.5197(2) -0.1564(2) 0.0608(13) Uani 1 1 d . . .
H52A H 1.2969 0.5054 -0.0983 0.091 Uiso 1 1 calc R . .
H52B H 1.2438 0.5774 -0.1541 0.091 Uiso 1 1 calc R . .
H52C H 1.275 0.5058 -0.2003 0.091 Uiso 1 1 calc R . .
C53 C 0.9217(2) 0.5151(2) -0.2153(2) 0.0542(12) Uani 1 1 d . . .
H53A H 0.8666 0.4847 -0.2566 0.081 Uiso 1 1 calc R . .
H53B H 0.9229 0.5684 -0.2357 0.081 Uiso 1 1 calc R . .
H53C H 0.9232 0.5206 -0.1566 0.081 Uiso 1 1 calc R . .
C54 C 1.0681(2) 0.2518(2) -0.2384(2) 0.0476(11) Uani 1 1 d . . .
H54A H 1.0834 0.2375 -0.2871 0.071 Uiso 1 1 calc R . .
H54B H 1.0069 0.2313 -0.254 0.071 Uiso 1 1 calc R . .
H54C H 1.1104 0.2281 -0.1851 0.071 Uiso 1 1 calc R . .
C55 C 1.4297(3) 0.2308(2) -0.0993(2) 0.0344(10) Uani 1 1 d . . .
C56 C 1.4211(3) 0.1470(3) -0.1161(2) 0.0401(10) Uani 1 1 d . . .
C57 C 1.4948(3) 0.1034(2) -0.0602(3) 0.0500(12) Uani 1 1 d . . .
H57 H 1.4915 0.0465 -0.0691 0.06 Uiso 1 1 calc R . .
C58 C 1.5726(3) 0.1418(3) 0.0081(3) 0.0474(11) Uani 1 1 d . . .
C59 C 1.5758(2) 0.2255(3) 0.0213(2) 0.0443(11) Uani 1 1 d . . .
H59 H 1.6278 0.2517 0.0677 0.053 Uiso 1 1 calc R . .
C60 C 1.5048(3) 0.2728(2) -0.0315(3) 0.0377(10) Uani 1 1 d . . .
C61 C 1.3373(2) 0.1037(2) -0.1902(2) 0.0557(12) Uani 1 1 d . . .
H61A H 1.2835 0.123 -0.1865 0.084 Uiso 1 1 calc R . .
H61B H 1.3402 0.0457 -0.1839 0.084 Uiso 1 1 calc R . .
H61C H 1.3347 0.1146 -0.2475 0.084 Uiso 1 1 calc R . .
C62 C 1.6511(2) 0.0935(2) 0.0696(3) 0.0866(16) Uani 1 1 d . . .
H62A H 1.7083 0.1207 0.0806 0.13 Uiso 1 1 calc R . .
H62B H 1.6472 0.0395 0.0415 0.13 Uiso 1 1 calc R . .
H62C H 1.6477 0.0896 0.1256 0.13 Uiso 1 1 calc R . .
C63 C 1.5116(2) 0.3646(2) -0.0148(2) 0.0530(11) Uani 1 1 d . . .
H63A H 1.4911 0.389 -0.0712 0.079 Uiso 1 1 calc R . .
H63B H 1.5742 0.3823 0.0234 0.079 Uiso 1 1 calc R . .
H63C H 1.4738 0.381 0.014 0.079 Uiso 1 1 calc R . .
C64 C 1.1719(3) 0.7318(2) 0.1194(2) 0.0391(10) Uani 1 1 d . . .
H64 H 1.171 0.7262 0.1746 0.047 Uiso 1 1 calc R . .
C65 C 1.1355(3) 0.7655(2) -0.0177(2) 0.0475(11) Uani 1 1 d . . .
H65 H 1.1044 0.7869 -0.0734 0.057 Uiso 1 1 calc R . .
C66 C 1.2138(3) 0.7257(2) 0.0099(2) 0.0521(12) Uani 1 1 d . . .
H66 H 1.2474 0.7147 -0.0226 0.062 Uiso 1 1 calc R . .
C67 C 1.0297(3) 0.8086(3) 0.0484(2) 0.0407(11) Uani 1 1 d . . .
C68 C 0.9483(3) 0.7616(3) 0.0145(2) 0.0480(12) Uani 1 1 d . . .
C69 C 0.8726(3) 0.8019(4) 0.0104(2) 0.0660(15) Uani 1 1 d . . .
H69 H 0.8165 0.7726 -0.0122 0.079 Uiso 1 1 calc R . .
C70 C 0.8764(4) 0.8830(4) 0.0379(3) 0.0769(18) Uani 1 1 d . . .
C71 C 0.9592(4) 0.9258(3) 0.0724(3) 0.0697(15) Uani 1 1 d . . .
H71 H 0.9628 0.9806 0.0927 0.084 Uiso 1 1 calc R . .
C72 C 1.0383(3) 0.8895(3) 0.0779(2) 0.0467(11) Uani 1 1 d . . .
C73 C 0.9405(3) 0.6723(2) -0.0145(2) 0.0703(14) Uani 1 1 d . . .
H73A H 0.9737 0.6626 -0.0496 0.105 Uiso 1 1 calc R . .
H73B H 0.8771 0.6556 -0.0501 0.105 Uiso 1 1 calc R . .
H73C H 0.9657 0.6415 0.0377 0.105 Uiso 1 1 calc R . .
C74 C 0.7918(3) 0.9254(3) 0.0329(3) 0.126(2) Uani 1 1 d . . .
H74A H 0.7681 0.9569 -0.0188 0.189 Uiso 1 1 d . . .
H74B H 0.8081 0.9608 0.0865 0.189 Uiso 1 1 d . . .
H74C H 0.7461 0.8848 0.0278 0.189 Uiso 1 1 d . . .
C75 C 1.1294 0.9356 0.1171 0.063 Uani 1 1 d . . .
H75A H 1.1707 0.9117 0.1707 0.094 Uiso 1 1 calc R . .
H75B H 1.1218 0.9918 0.1316 0.094 Uiso 1 1 calc R . .
H75C H 1.1542 0.9329 0.074 0.094 Uiso 1 1 calc R . .
C76 C 1.3158(2) 0.6622(3) 0.1510(2) 0.0360(10) Uani 1 1 d . . .
C77 C 1.3139(3) 0.5781(3) 0.1317(2) 0.0425(11) Uani 1 1 d . . .
C78 C 1.3926(3) 0.5388(2) 0.1795(3) 0.0486(11) Uani 1 1 d . . .
H78 H 1.3938 0.4827 0.1672 0.058 Uiso 1 1 calc R . .
C79 C 1.4693(3) 0.5794(3) 0.2448(3) 0.0529(12) Uani 1 1 d . . .
C80 C 1.4671(3) 0.6629(3) 0.2645(2) 0.0469(12) Uani 1 1 d . . .
H80 H 1.5182 0.6905 0.3108 0.056 Uiso 1 1 calc R . .
C81 C 1.3894(3) 0.7062(2) 0.2159(2) 0.0370(10) Uani 1 1 d . . .
C82 C 1.2290(2) 0.5307(2) 0.0620(2) 0.0645(13) Uani 1 1 d . . .
H82A H 1.1794 0.5374 0.0782 0.097 Uiso 1 1 calc R . .
H82B H 1.2414 0.4737 0.0595 0.097 Uiso 1 1 calc R . .
H82C H 1.2125 0.5511 0.004 0.097 Uiso 1 1 calc R . .
C83 C 1.5568(2) 0.5363(2) 0.2966(2) 0.0742(14) Uani 1 1 d . . .
H83A H 1.5445 0.478 0.286 0.111 Uiso 1 1 calc R . .
H83B H 1.5796 0.5518 0.3599 0.111 Uiso 1 1 calc R . .
H83C H 1.6019 0.5517 0.2769 0.111 Uiso 1 1 calc R . .
C84 C 1.3892(2) 0.7977(2) 0.2340(2) 0.0554(12) Uani 1 1 d . . .
H84A H 1.3771 0.824 0.1799 0.083 Uiso 1 1 calc R . .
H84B H 1.4479 0.8173 0.2806 0.083 Uiso 1 1 calc R . .
H84C H 1.3424 0.8101 0.2528 0.083 Uiso 1 1 calc R . .
N1 N 0.6313(2) 0.76613(17) -0.35513(19) 0.0342(8) Uani 1 1 d . . .
N2 N 0.7627(2) 0.83133(16) -0.30537(19) 0.0320(8) Uani 1 1 d . . .
N3 N 1.0997(2) 0.73485(18) -0.4528(2) 0.0434(9) Uani 1 1 d . . .
N4 N 1.2347(2) 0.79149(18) -0.4041(2) 0.0425(9) Uani 1 1 d . . .
N5 N 1.23172(19) 0.34642(17) -0.19781(19) 0.0322(8) Uani 1 1 d . . .
N6 N 1.35246(19) 0.27735(17) -0.15464(19) 0.0332(8) Uani 1 1 d . . .
N7 N 1.1097(2) 0.76890(18) 0.0510(2) 0.0356(8) Uani 1 1 d . . .
N8 N 1.2348(2) 0.70422(18) 0.0959(2) 0.0391(8) Uani 1 1 d . . .
Cl1 Cl 0.64730(6) 0.82716(6) -0.59011(6) 0.0474(3) Uani 1 1 d . . .
Cl2 Cl 1.17860(6) 0.72979(6) -0.19395(6) 0.0448(3) Uani 1 1 d . . .
Cl3 Cl 1.35000(6) 0.31809(6) 0.09069(6) 0.0505(3) Uani 1 1 d . . .
Cl4 Cl 1.17253(6) 0.79418(5) 0.30442(5) 0.0403(3) 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 0 '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'
Cl Cl 0.1484 0.1585 '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
N2 C1 N1 108.0(3) . . ?
N2 C1 H1 126 . . ?
N1 C1 H1 126 . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C9 C4 C5 123.4(4) . . ?
C9 C4 N1 119.4(3) . . ?
C5 C4 N1 117.1(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C10 120.6(4) . . ?
C4 C5 C10 122.8(3) . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 117.7(4) . . ?
C6 C7 C11 121.8(4) . . ?
C8 C7 C11 120.5(4) . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C12 120.8(3) . . ?
C4 C9 C12 122.5(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 123.9(3) . . ?
C18 C13 N2 117.7(3) . . ?
C14 C13 N2 118.4(3) . . ?
C15 C14 C13 116.3(3) . . ?
C15 C14 C19 122.8(3) . . ?
C13 C14 C19 120.9(3) . . ?
C16 C15 C14 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 C20 120.5(4) . . ?
C17 C16 C20 120.9(4) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C13 C18 C17 116.8(3) . . ?
C13 C18 C21 122.9(3) . . ?
C17 C18 C21 120.3(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 N3 108.0(3) . . ?
N4 C22 H22 126 . . ?
N3 C22 H22 126 . . ?
C24 C23 N3 106.3(4) . . ?
C24 C23 H23 126.8 . . ?
N3 C23 H23 126.8 . . ?
C23 C24 N4 108.0(4) . . ?
C23 C24 H24 126 . . ?
N4 C24 H24 126 . . ?
C30 C25 C26 123.0(4) . . ?
C30 C25 N3 117.8(4) . . ?
C26 C25 N3 119.0(4) . . ?
C25 C26 C27 118.0(4) . . ?
C25 C26 C31 122.0(4) . . ?
C27 C26 C31 119.9(4) . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 C32 119.4(5) . . ?
C29 C28 C32 120.2(5) . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 117.2(4) . . ?
C25 C30 C33 121.7(4) . . ?
C29 C30 C33 121.0(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 123.0(4) . . ?
C39 C34 N4 119.4(4) . . ?
C35 C34 N4 117.6(4) . . ?
C36 C35 C34 117.4(4) . . ?
C36 C35 C40 121.2(4) . . ?
C34 C35 C40 121.5(4) . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 118.5(4) . . ?
C36 C37 C41 120.8(4) . . ?
C38 C37 C41 120.7(4) . . ?
C39 C38 C37 122.5(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C34 116.7(4) . . ?
C38 C39 C42 121.9(4) . . ?
C34 C39 C42 121.4(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 N5 107.3(3) . . ?
N6 C43 H43 126.4 . . ?
N5 C43 H43 126.4 . . ?
C45 C44 N5 107.8(3) . . ?
C45 C44 H44 126.1 . . ?
N5 C44 H44 126.1 . . ?
C44 C45 N6 106.1(3) . . ?
C44 C45 H45 127 . . ?
N6 C45 H45 127 . . ?
C47 C46 C51 124.2(4) . . ?
C47 C46 N5 118.2(4) . . ?
C51 C46 N5 117.5(4) . . ?
C46 C47 C48 116.8(4) . . ?
C46 C47 C52 122.0(4) . . ?
C48 C47 C52 121.2(4) . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 C53 120.7(4) . . ?
C48 C49 C53 120.1(4) . . ?
C49 C50 C51 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C46 C51 C50 117.0(4) . . ?
C46 C51 C54 121.7(3) . . ?
C50 C51 C54 121.3(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 124.5(4) . . ?
C56 C55 N6 117.4(4) . . ?
C60 C55 N6 118.1(4) . . ?
C55 C56 C57 116.4(4) . . ?
C55 C56 C61 122.6(4) . . ?
C57 C56 C61 121.0(4) . . ?
C58 C57 C56 122.1(4) . . ?
C58 C57 H57 119 . . ?
C56 C57 H57 119 . . ?
C59 C58 C57 118.2(4) . . ?
C59 C58 C62 120.3(4) . . ?
C57 C58 C62 121.5(4) . . ?
C58 C59 C60 122.8(4) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C55 C60 C59 116.1(4) . . ?
C55 C60 C63 123.0(4) . . ?
C59 C60 C63 120.9(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N8 C64 N7 108.7(3) . . ?
N8 C64 H64 125.7 . . ?
N7 C64 H64 125.7 . . ?
C66 C65 N7 107.6(3) . . ?
C66 C65 H65 126.2 . . ?
N7 C65 H65 126.2 . . ?
C65 C66 N8 106.6(3) . . ?
C65 C66 H66 126.7 . . ?
N8 C66 H66 126.7 . . ?
C72 C67 C68 124.2(4) . . ?
C72 C67 N7 118.6(4) . . ?
C68 C67 N7 117.2(4) . . ?
C69 C68 C67 115.8(4) . . ?
C69 C68 C73 120.6(5) . . ?
C67 C68 C73 123.6(4) . . ?
C70 C69 C68 122.9(5) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 C71 118.5(5) . . ?
C69 C70 C74 121.6(6) . . ?
C71 C70 C74 119.8(6) . . ?
C70 C71 C72 121.8(5) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C67 C72 C71 116.8(4) . . ?
C67 C72 C75 121.14 . . ?
C71 C72 C75 122.02 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.4 . . ?
C70 C74 H74B 109.4 . . ?
H74A C74 H74B 109.7 . . ?
C70 C74 H74C 109.3 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 123.9(4) . . ?
C81 C76 N8 119.3(4) . . ?
C77 C76 N8 116.8(4) . . ?
C78 C77 C76 117.1(4) . . ?
C78 C77 C82 120.7(4) . . ?
C76 C77 C82 122.3(4) . . ?
C79 C78 C77 122.0(4) . . ?
C79 C78 H78 119 . . ?
C77 C78 H78 119 . . ?
C78 C79 C80 119.1(4) . . ?
C78 C79 C83 122.1(4) . . ?
C80 C79 C83 118.8(4) . . ?
C79 C80 C81 121.0(4) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C76 C81 C80 116.8(4) . . ?
C76 C81 C84 122.3(4) . . ?
C80 C81 C84 120.8(4) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C1 N1 C2 108.9(3) . . ?
C1 N1 C4 123.0(3) . . ?
C2 N1 C4 128.1(3) . . ?
C1 N2 C3 108.9(3) . . ?
C1 N2 C13 125.1(3) . . ?
C3 N2 C13 125.9(3) . . ?
C22 N3 C23 108.8(3) . . ?
C22 N3 C25 125.9(3) . . ?
C23 N3 C25 125.3(3) . . ?
C22 N4 C24 108.8(3) . . ?
C22 N4 C34 125.4(3) . . ?
C24 N4 C34 125.7(3) . . ?
C43 N5 C44 109.0(3) . . ?
C43 N5 C46 126.1(3) . . ?
C44 N5 C46 124.9(3) . . ?
C43 N6 C45 109.9(3) . . ?
C43 N6 C55 125.2(3) . . ?
C45 N6 C55 124.8(3) . . ?
C64 N7 C65 108.2(3) . . ?
C64 N7 C67 127.0(3) . . ?
C65 N7 C67 124.7(3) . . ?
C64 N8 C66 108.8(3) . . ?
C64 N8 C76 126.8(3) . . ?
C66 N8 C76 124.3(3) . . ?
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
C1 N2 1.332(3) . ?
C1 N1 1.333(4) . ?
C1 H1 0.93 . ?
C2 C3 1.343(4) . ?
C2 N1 1.382(4) . ?
C2 H2 0.93 . ?
C3 N2 1.376(4) . ?
C3 H3 0.93 . ?
C4 C9 1.384(4) . ?
C4 C5 1.395(4) . ?
C4 N1 1.439(4) . ?
C5 C6 1.380(4) . ?
C5 C10 1.503(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.93 . ?
C7 C8 1.388(4) . ?
C7 C11 1.510(4) . ?
C8 C9 1.370(4) . ?
C8 H8 0.93 . ?
C9 C12 1.511(4) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C18 1.375(4) . ?
C13 C14 1.396(4) . ?
C13 N2 1.436(4) . ?
C14 C15 1.381(4) . ?
C14 C19 1.500(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.93 . ?
C16 C17 1.387(4) . ?
C16 C20 1.513(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.93 . ?
C18 C21 1.506(4) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 N4 1.322(4) . ?
C22 N3 1.330(4) . ?
C22 H22 0.93 . ?
C23 C24 1.336(4) . ?
C23 N3 1.380(4) . ?
C23 H23 0.93 . ?
C24 N4 1.366(4) . ?
C24 H24 0.93 . ?
C25 C30 1.376(5) . ?
C25 C26 1.380(5) . ?
C25 N3 1.441(4) . ?
C26 C27 1.383(5) . ?
C26 C31 1.502(5) . ?
C27 C28 1.366(5) . ?
C27 H27 0.93 . ?
C28 C29 1.377(5) . ?
C28 C32 1.531(5) . ?
C29 C30 1.381(5) . ?
C29 H29 0.93 . ?
C30 C33 1.506(5) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C39 1.383(5) . ?
C34 C35 1.389(5) . ?
C34 N4 1.442(4) . ?
C35 C36 1.372(5) . ?
C35 C40 1.503(4) . ?
C36 C37 1.371(5) . ?
C36 H36 0.93 . ?
C37 C38 1.382(5) . ?
C37 C41 1.516(5) . ?
C38 C39 1.368(5) . ?
C38 H38 0.93 . ?
C39 C42 1.510(4) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 N6 1.327(4) . ?
C43 N5 1.328(4) . ?
C43 H43 0.93 . ?
C44 C45 1.337(4) . ?
C44 N5 1.376(4) . ?
C44 H44 0.93 . ?
C45 N6 1.378(4) . ?
C45 H45 0.93 . ?
C46 C47 1.373(4) . ?
C46 C51 1.379(4) . ?
C46 N5 1.447(4) . ?
C47 C48 1.393(4) . ?
C47 C52 1.499(4) . ?
C48 C49 1.387(4) . ?
C48 H48 0.93 . ?
C49 C50 1.376(4) . ?
C49 C53 1.504(4) . ?
C50 C51 1.385(4) . ?
C50 H50 0.93 . ?
C51 C54 1.511(4) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 C56 1.374(4) . ?
C55 C60 1.377(4) . ?
C55 N6 1.450(4) . ?
C56 C57 1.392(4) . ?
C56 C61 1.502(4) . ?
C57 C58 1.378(4) . ?
C57 H57 0.93 . ?
C58 C59 1.371(4) . ?
C58 C62 1.510(4) . ?
C59 C60 1.386(4) . ?
C59 H59 0.93 . ?
C60 C63 1.503(4) . ?
C61 H61A 0.96 . ?
C61 H61B 0.96 . ?
C61 H61C 0.96 . ?
C62 H62A 0.96 . ?
C62 H62B 0.96 . ?
C62 H62C 0.96 . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 N8 1.319(4) . ?
C64 N7 1.332(4) . ?
C64 H64 0.93 . ?
C65 C66 1.342(4) . ?
C65 N7 1.373(4) . ?
C65 H65 0.93 . ?
C66 N8 1.382(4) . ?
C66 H66 0.93 . ?
C67 C72 1.365(4) . ?
C67 C68 1.386(5) . ?
C67 N7 1.447(4) . ?
C68 C69 1.381(5) . ?
C68 C73 1.494(5) . ?
C69 C70 1.366(5) . ?
C69 H69 0.93 . ?
C70 C71 1.369(6) . ?
C70 C74 1.520(6) . ?
C71 C72 1.392(5) . ?
C71 H71 0.93 . ?
C72 C75 1.49672 . ?
C73 H73A 0.96 . ?
C73 H73B 0.96 . ?
C73 H73C 0.96 . ?
C74 H74A 0.9579 . ?
C74 H74B 0.9589 . ?
C74 H74C 0.9613 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 C81 1.361(4) . ?
C76 C77 1.389(4) . ?
C76 N8 1.445(4) . ?
C77 C78 1.369(4) . ?
C77 C82 1.514(4) . ?
C78 C79 1.365(5) . ?
C78 H78 0.93 . ?
C79 C80 1.390(5) . ?
C79 C83 1.513(4) . ?
C80 C81 1.396(4) . ?
C80 H80 0.93 . ?
C81 C84 1.509(4) . ?
C82 H82A 0.96 . ?
C82 H82B 0.96 . ?
C82 H82C 0.96 . ?
C83 H83A 0.96 . ?
C83 H83B 0.96 . ?
C83 H83C 0.96 . ?
C84 H84A 0.96 . ?
C84 H84B 0.96 . ?
C84 H84C 0.96 . ?
