#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:32:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180304 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151856.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_7151856
loop_
_publ_author_name
'Khlebnikov, Alexander F.'
'Novikov, Mikhail S.'
'Golovkina, Maria V.'
'Petrovskii, Petr P.'
'Konev, Alexander S.'
'Yufit, Dmitry S.'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 An efficient approach to azirino and pyrrolo-fused dibenzazepines.
 Conformations of substituted dibenzo[c,f]pyrrolo[1,2-a]azepines.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3886
_journal_page_last               3895
_journal_paper_doi               10.1039/c1ob05081h
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         '4(C25 H19 N3), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C25.06 H19.13 Cl0.13 N3'
_chemical_formula_weight         366.74
_chemical_melting_point          463.15
_chemical_name_systematic
;
(1RS,2SR,3SR,13bRS)-3-Phenyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]pyrrolo
[1,2-a]azepine-1,2-dicarbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   36.9379(14)
_cell_length_b                   28.7704(11)
_cell_length_c                   15.8020(6)
_cell_measurement_reflns_used    6150
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.42
_cell_volume                     15372.1(16)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69184
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.42
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brownish
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6164
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         16751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0606
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                7919
_reflns_number_total             16751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05081h.txt
_cod_data_source_block           16_DAX17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_source_target' value 'MO' changed to 'Mo' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '190 C' was changed to '463.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        15372.1(12)
_cod_database_code               7151856
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.71895(8) 0.34941(10) 0.6528(2) 0.0498(8) Uani 1 1 d . . .
N2 N 0.61574(8) 0.36308(9) 0.61418(19) 0.0435(7) Uani 1 1 d . . .
N4 N 0.67134(6) 0.50262(7) 0.57159(16) 0.0266(5) Uani 1 1 d . . .
C1 C 0.69879(8) 0.43602(9) 0.65688(19) 0.0269(6) Uani 1 1 d . . .
H1 H 0.7161 0.4494 0.7165 0.032 Uiso 1 1 calc R . .
C2 C 0.65521(8) 0.44105(9) 0.64632(19) 0.0266(6) Uani 1 1 d . . .
H2 H 0.6554 0.4542 0.7037 0.032 Uiso 1 1 calc R . .
C3 C 0.63631(8) 0.47710(10) 0.5678(2) 0.0289(7) Uani 1 1 d . . .
H3 H 0.6239 0.4610 0.5083 0.035 Uiso 1 1 calc R . .
C4A C 0.66628(8) 0.53699(10) 0.5017(2) 0.0296(7) Uani 1 1 d . . .
C5 C 0.63461(9) 0.53705(10) 0.4158(2) 0.0349(7) Uani 1 1 d . . .
H5 H 0.6152 0.5142 0.4011 0.042 Uiso 1 1 calc R . .
C6 C 0.63220(10) 0.57165(12) 0.3521(2) 0.0468(9) Uani 1 1 d . . .
H6 H 0.6109 0.5721 0.2948 0.056 Uiso 1 1 calc R . .
C7 C 0.66108(11) 0.60523(12) 0.3734(3) 0.0495(9) Uani 1 1 d . . .
H7 H 0.6594 0.6282 0.3305 0.059 Uiso 1 1 calc R . .
C8 C 0.69229(11) 0.60463(11) 0.4583(3) 0.0472(9) Uani 1 1 d . . .
H8 H 0.7118 0.6272 0.4720 0.057 Uiso 1 1 calc R . .
C8A C 0.69546(9) 0.57126(10) 0.5240(2) 0.0333(7) Uani 1 1 d . . .
C9 C 0.72886(9) 0.56935(10) 0.6172(2) 0.0389(8) Uani 1 1 d . . .
H9A H 0.7184 0.5654 0.6641 0.047 Uiso 1 1 calc R . .
H9B H 0.7433 0.5984 0.6292 0.047 Uiso 1 1 calc R . .
C9A C 0.75670(8) 0.52953(10) 0.62309(19) 0.0314(7) Uani 1 1 d . . .
C10 C 0.79629(9) 0.53897(11) 0.6423(2) 0.0385(8) Uani 1 1 d . . .
H10F H 0.8056 0.5692 0.6567 0.046 Uiso 1 1 calc R . .
C11 C 0.82200(9) 0.50470(12) 0.6405(2) 0.0387(8) Uani 1 1 d . . .
H11D H 0.8485 0.5117 0.6559 0.046 Uiso 1 1 calc R . .
C12 C 0.80837(8) 0.45981(11) 0.6159(2) 0.0354(7) Uani 1 1 d . . .
H12 H 0.8254 0.4367 0.6129 0.043 Uiso 1 1 calc R . .
C13 C 0.76931(8) 0.44965(10) 0.59588(19) 0.0299(7) Uani 1 1 d . . .
H13 H 0.7602 0.4195 0.5788 0.036 Uiso 1 1 calc R . .
C13A C 0.74293(8) 0.48362(10) 0.60054(19) 0.0274(6) Uani 1 1 d . . .
C13B C 0.70121(7) 0.46675(9) 0.57899(19) 0.0269(6) Uani 1 1 d . . .
H13A H 0.6919 0.4487 0.5215 0.032 Uiso 1 1 calc R . .
C14 C 0.71052(8) 0.38786(11) 0.6543(2) 0.0329(7) Uani 1 1 d . . .
C15 C 0.63300(8) 0.39742(10) 0.6275(2) 0.0317(7) Uani 1 1 d . . .
C16 C 0.60623(8) 0.50789(9) 0.5830(2) 0.0273(6) Uani 1 1 d . . .
C17 C 0.56815(9) 0.51118(10) 0.5165(2) 0.0371(7) Uani 1 1 d . . .
H17 H 0.5610 0.4950 0.4612 0.045 Uiso 1 1 calc R . .
C18 C 0.54011(9) 0.53896(11) 0.5323(3) 0.0464(9) Uani 1 1 d . . .
H18 H 0.5145 0.5417 0.4872 0.056 Uiso 1 1 calc R . .
C19 C 0.55102(10) 0.56216(10) 0.6159(3) 0.0446(9) Uani 1 1 d . . .
H19 H 0.5326 0.5801 0.6274 0.054 Uiso 1 1 calc R . .
C20 C 0.58901(9) 0.55869(10) 0.6817(2) 0.0403(8) Uani 1 1 d . . .
H20 H 0.5962 0.5744 0.7375 0.048 Uiso 1 1 calc R . .
C21 C 0.61652(8) 0.53223(10) 0.6657(2) 0.0318(7) Uani 1 1 d . . .
H21 H 0.6423 0.5305 0.7104 0.038 Uiso 1 1 calc R . .
N21 N 0.54823(9) 0.40686(10) 0.3563(2) 0.0599(9) Uani 1 1 d . . .
N22 N 0.65295(9) 0.38568(10) 0.4083(2) 0.0538(8) Uani 1 1 d . . .
N34 N 0.58714(6) 0.25162(7) 0.43725(15) 0.0253(5) Uani 1 1 d . . .
C31 C 0.56547(8) 0.31920(9) 0.3514(2) 0.0308(7) Uani 1 1 d . . .
H31 H 0.5491 0.3065 0.2903 0.037 Uiso 1 1 calc R . .
C32 C 0.60989(8) 0.31064(9) 0.3707(2) 0.0294(7) Uani 1 1 d . . .
H32 H 0.6113 0.2960 0.3161 0.035 Uiso 1 1 calc R . .
C33 C 0.62444(8) 0.27509(9) 0.4516(2) 0.0281(6) Uani 1 1 d . . .
H33 H 0.6341 0.2918 0.5106 0.034 Uiso 1 1 calc R . .
C34A C 0.58834(8) 0.21625(9) 0.5016(2) 0.0262(6) Uani 1 1 d . . .
C35 C 0.61875(8) 0.21164(10) 0.5883(2) 0.0288(7) Uani 1 1 d . . .
H35 H 0.6395 0.2329 0.6081 0.035 Uiso 1 1 calc R . .
C36 C 0.61825(9) 0.17528(10) 0.6458(2) 0.0331(7) Uani 1 1 d . . .
H36 H 0.6391 0.1715 0.7032 0.040 Uiso 1 1 calc R . .
C37 C 0.58666(9) 0.14458(10) 0.6177(2) 0.0347(7) Uani 1 1 d . . .
H37 H 0.5860 0.1207 0.6567 0.042 Uiso 1 1 calc R . .
C38 C 0.55605(9) 0.14949(9) 0.5315(2) 0.0324(7) Uani 1 1 d . . .
H38 H 0.5348 0.1290 0.5134 0.039 Uiso 1 1 calc R . .
C38A C 0.55655(8) 0.18450(9) 0.4717(2) 0.0282(6) Uani 1 1 d . . .
C39 C 0.52472(8) 0.19081(9) 0.3757(2) 0.0307(7) Uani 1 1 d . . .
H39B H 0.5369 0.1950 0.3320 0.037 Uiso 1 1 calc R . .
H39A H 0.5083 0.1631 0.3580 0.037 Uiso 1 1 calc R . .
C39A C 0.49932(8) 0.23235(10) 0.37216(19) 0.0274(6) Uani 1 1 d . . .
C40 C 0.45913(8) 0.22616(10) 0.35196(19) 0.0320(7) Uani 1 1 d . . .
H40 H 0.4481 0.1968 0.3349 0.038 Uiso 1 1 calc R . .
C41 C 0.43543(8) 0.26218(11) 0.3565(2) 0.0324(7) Uani 1 1 d . . .
H41 H 0.4087 0.2570 0.3419 0.039 Uiso 1 1 calc R . .
C42 C 0.45130(8) 0.30602(11) 0.3829(2) 0.0336(7) Uani 1 1 d . . .
H42 H 0.4355 0.3305 0.3860 0.040 Uiso 1 1 calc R . .
C43 C 0.49124(8) 0.31283(10) 0.40469(19) 0.0300(7) Uani 1 1 d . . .
H43 H 0.5021 0.3421 0.4235 0.036 Uiso 1 1 calc R . .
C43A C 0.51557(8) 0.27682(9) 0.39917(19) 0.0263(6) Uani 1 1 d . . .
C43B C 0.55874(8) 0.28945(9) 0.42578(19) 0.0256(6) Uani 1 1 d . . .
H43A H 0.5679 0.3074 0.4834 0.031 Uiso 1 1 calc R . .
C44 C 0.55537(9) 0.36850(11) 0.3531(2) 0.0391(8) Uani 1 1 d . . .
C45 C 0.63409(9) 0.35290(11) 0.3922(2) 0.0363(7) Uani 1 1 d . . .
C46 C 0.65643(8) 0.24331(9) 0.4495(2) 0.0292(7) Uani 1 1 d . . .
C47 C 0.65107(9) 0.21632(10) 0.3725(2) 0.0353(7) Uani 1 1 d . . .
H47 H 0.6270 0.2172 0.3214 0.042 Uiso 1 1 calc R . .
C48 C 0.68147(10) 0.18790(11) 0.3713(3) 0.0469(9) Uani 1 1 d . . .
H48 H 0.6777 0.1702 0.3192 0.056 Uiso 1 1 calc R . .
C49 C 0.71692(10) 0.18596(11) 0.4471(3) 0.0502(10) Uani 1 1 d . . .
H49 H 0.7371 0.1668 0.4463 0.060 Uiso 1 1 calc R . .
C50 C 0.72263(9) 0.21256(11) 0.5245(3) 0.0453(9) Uani 1 1 d . . .
H50 H 0.7465 0.2111 0.5760 0.054 Uiso 1 1 calc R . .
C51 C 0.69250(8) 0.24137(10) 0.5250(2) 0.0361(7) Uani 1 1 d . . .
H51 H 0.6966 0.2596 0.5767 0.043 Uiso 1 1 calc R . .
Cl1A Cl 0.53950(10) 0.54061(13) 0.2316(3) 0.0401(10) Uiso 0.25 1 d P . 1
Cl1B Cl 0.53505(10) 0.53419(13) 0.2552(3) 0.0359(9) Uiso 0.25 1 d P A 2
C1SB C 0.5067(3) 0.5076(3) 0.2421(9) 0.021(2) Uiso 0.25 1 d P . 1
H1SB H 0.5210 0.4881 0.2972 0.025 Uiso 0.25 1 d PR . 1
H1SA H 0.4933 0.4929 0.1807 0.025 Uiso 0.25 1 d PR . 1
N31 N 0.52309(9) 0.12271(10) 0.8757(2) 0.0557(8) Uani 1 1 d . . .
N32 N 0.61930(8) 0.09601(9) 0.8634(2) 0.0488(7) Uani 1 1 d . . .
N64 N 0.60618(6) 0.25188(7) 0.92688(16) 0.0257(5) Uani 1 1 d . . .
C61 C 0.55905(8) 0.19523(9) 0.84697(19) 0.0271(6) Uani 1 1 d . . .
H61 H 0.5418 0.2092 0.7879 0.033 Uiso 1 1 calc R . .
C62 C 0.59957(8) 0.18361(9) 0.8427(2) 0.0283(6) Uani 1 1 d . . .
H62 H 0.5987 0.1941 0.7829 0.034 Uiso 1 1 calc R . .
C63 C 0.63045(8) 0.21325(9) 0.9197(2) 0.0266(6) Uani 1 1 d . . .
H63 H 0.6411 0.1958 0.9779 0.032 Uiso 1 1 calc R . .
C64A C 0.62513(8) 0.28384(9) 1.00163(19) 0.0257(6) Uani 1 1 d . . .
C65 C 0.65693(8) 0.27282(10) 1.0818(2) 0.0345(7) Uani 1 1 d . . .
H65 H 0.6680 0.2432 1.0899 0.041 Uiso 1 1 calc R . .
C66 C 0.67257(9) 0.30615(11) 1.1510(2) 0.0430(8) Uani 1 1 d . . .
H66 H 0.6943 0.2989 1.2050 0.052 Uiso 1 1 calc R . .
C67 C 0.65594(10) 0.34966(12) 1.1399(2) 0.0452(9) Uani 1 1 d . . .
H67 H 0.6659 0.3714 1.1873 0.054 Uiso 1 1 calc R . .
C68 C 0.62455(9) 0.36127(11) 1.0586(2) 0.0382(8) Uani 1 1 d . . .
H68 H 0.6139 0.3910 1.0511 0.046 Uiso 1 1 calc R . .
C68A C 0.60868(8) 0.32886(10) 0.9877(2) 0.0299(7) Uani 1 1 d . . .
C69 C 0.57463(8) 0.33943(10) 0.8979(2) 0.0341(7) Uani 1 1 d . . .
H69A H 0.5818 0.3306 0.8474 0.041 Uiso 1 1 calc R . .
H69B H 0.5699 0.3727 0.8937 0.041 Uiso 1 1 calc R . .
C69A C 0.53664(8) 0.31473(10) 0.8864(2) 0.0309(7) Uani 1 1 d . . .
C70 C 0.50238(9) 0.34130(11) 0.8631(2) 0.0406(8) Uani 1 1 d . . .
H70 H 0.5036 0.3731 0.8538 0.049 Uiso 1 1 calc R . .
C71 C 0.46693(9) 0.32222(12) 0.8535(2) 0.0431(8) Uani 1 1 d . . .
H71 H 0.4444 0.3407 0.8362 0.052 Uiso 1 1 calc R . .
C72 C 0.46491(9) 0.27532(12) 0.8698(2) 0.0403(8) Uani 1 1 d . . .
H72 H 0.4412 0.2621 0.8646 0.048 Uiso 1 1 calc R . .
C73 C 0.49872(8) 0.24812(11) 0.8940(2) 0.0338(7) Uani 1 1 d . . .
H73 H 0.4974 0.2166 0.9055 0.041 Uiso 1 1 calc R . .
C73A C 0.53468(8) 0.26714(10) 0.90127(18) 0.0270(6) Uani 1 1 d . . .
C73B C 0.56877(7) 0.23263(9) 0.92364(19) 0.0269(6) Uani 1 1 d . . .
H73A H 0.5736 0.2174 0.9826 0.032 Uiso 1 1 calc R . .
C74 C 0.53898(9) 0.15439(11) 0.8635(2) 0.0357(7) Uani 1 1 d . . .
C75 C 0.61026(9) 0.13465(11) 0.8539(2) 0.0362(7) Uani 1 1 d . . .
C76 C 0.66378(8) 0.22860(9) 0.8930(2) 0.0284(6) Uani 1 1 d . . .
C77 C 0.69949(9) 0.20549(12) 0.9263(2) 0.0461(9) Uani 1 1 d . . .
H77 H 0.7038 0.1813 0.9683 0.055 Uiso 1 1 calc R . .
C78 C 0.72919(10) 0.21797(13) 0.8978(3) 0.0592(11) Uani 1 1 d . . .
H78 H 0.7533 0.2024 0.9212 0.071 Uiso 1 1 calc R . .
C79 C 0.72273(9) 0.25353(12) 0.8347(3) 0.0490(9) Uani 1 1 d . . .
H79 H 0.7425 0.2619 0.8154 0.059 Uiso 1 1 calc R . .
C80 C 0.68706(9) 0.27666(10) 0.8004(2) 0.0396(8) Uani 1 1 d . . .
H80 H 0.6827 0.3006 0.7579 0.048 Uiso 1 1 calc R . .
C81 C 0.65744(9) 0.26402(10) 0.8294(2) 0.0354(7) Uani 1 1 d . . .
H81 H 0.6333 0.2795 0.8059 0.042 Uiso 1 1 calc R . .
N41 N 0.70865(9) -0.14029(10) 0.6223(2) 0.0573(8) Uani 1 1 d . . .
N42 N 0.61213(8) -0.15807(9) 0.6305(2) 0.0534(8) Uani 1 1 d . . .
N94 N 0.63561(6) -0.00333(7) 0.57395(15) 0.0242(5) Uani 1 1 d . . .
C91 C 0.67785(7) -0.06415(9) 0.65360(19) 0.0256(6) Uani 1 1 d . . .
H91 H 0.6952 -0.0517 0.7142 0.031 Uiso 1 1 calc R . .
C92 C 0.63593(7) -0.07180(9) 0.6524(2) 0.0262(6) Uani 1 1 d . . .
H92 H 0.6362 -0.0604 0.7111 0.031 Uiso 1 1 calc R . .
C93 C 0.60793(7) -0.04006(9) 0.57398(19) 0.0238(6) Uani 1 1 d . . .
H93 H 0.5980 -0.0567 0.5149 0.029 Uiso 1 1 calc R . .
C94A C 0.62121(7) 0.03157(9) 0.50332(19) 0.0238(6) Uani 1 1 d . . .
C95 C 0.59122(8) 0.02430(10) 0.4167(2) 0.0296(7) Uani 1 1 d . . .
H95 H 0.5785 -0.0043 0.4018 0.035 Uiso 1 1 calc R . .
C96 C 0.58025(8) 0.06044(10) 0.3517(2) 0.0315(7) Uani 1 1 d . . .
H96 H 0.5604 0.0557 0.2932 0.038 Uiso 1 1 calc R . .
C97 C 0.59870(8) 0.10295(10) 0.3741(2) 0.0328(7) Uani 1 1 d . . .
H97 H 0.5910 0.1270 0.3311 0.039 Uiso 1 1 calc R . .
C98 C 0.62865(8) 0.11001(10) 0.4605(2) 0.0301(7) Uani 1 1 d . . .
H98 H 0.6412 0.1387 0.4747 0.036 Uiso 1 1 calc R . .
C98A C 0.64013(8) 0.07504(9) 0.52606(19) 0.0265(6) Uani 1 1 d . . .
C99 C 0.67379(8) 0.08019(9) 0.61892(19) 0.0283(7) Uani 1 1 d . . .
H99A H 0.6656 0.0694 0.6666 0.034 Uiso 1 1 calc R . .
H99B H 0.6809 0.1128 0.6303 0.034 Uiso 1 1 calc R . .
C99A C 0.70964(8) 0.05252(10) 0.62385(19) 0.0269(6) Uani 1 1 d . . .
C100 C 0.74505(8) 0.07617(10) 0.6441(2) 0.0328(7) Uani 1 1 d . . .
H10 H 0.7462 0.1078 0.6571 0.039 Uiso 1 1 calc R . .
C101 C 0.77860(8) 0.05401(11) 0.6456(2) 0.0346(7) Uani 1 1 d . . .
H10A H 0.8019 0.0706 0.6596 0.042 Uiso 1 1 calc R . .
C102 C 0.77725(8) 0.00716(11) 0.6261(2) 0.0327(7) Uani 1 1 d . . .
H10B H 0.7997 -0.0081 0.6275 0.039 Uiso 1 1 calc R . .
C103 C 0.74216(7) -0.01685(10) 0.60455(19) 0.0281(6) Uani 1 1 d . . .
H10C H 0.7411 -0.0483 0.5900 0.034 Uiso 1 1 calc R . .
C104 C 0.70817(7) 0.00500(9) 0.60406(18) 0.0254(6) Uani 1 1 d . . .
C105 C 0.67197(7) -0.02632(9) 0.57968(19) 0.0244(6) Uani 1 1 d . . .
H10D H 0.6668 -0.0416 0.5205 0.029 Uiso 1 1 calc R . .
C106 C 0.69555(8) -0.10652(11) 0.6368(2) 0.0351(7) Uani 1 1 d . . .
C107 C 0.62237(8) -0.12030(11) 0.6407(2) 0.0361(7) Uani 1 1 d . . .
C108 C 0.57409(7) -0.02295(9) 0.59498(19) 0.0243(6) Uani 1 1 d . . .
C109 C 0.53951(8) -0.04931(10) 0.5684(2) 0.0297(7) Uani 1 1 d . . .
H10E H 0.5368 -0.0761 0.5335 0.036 Uiso 1 1 calc R . .
C110 C 0.50930(8) -0.03572(10) 0.5938(2) 0.0316(7) Uani 1 1 d . . .
H11 H 0.4865 -0.0536 0.5762 0.038 Uiso 1 1 calc R . .
C111 C 0.51283(8) 0.00422(10) 0.64487(19) 0.0300(7) Uani 1 1 d . . .
H11A H 0.4924 0.0133 0.6615 0.036 Uiso 1 1 calc R . .
C112 C 0.54687(8) 0.03067(10) 0.6713(2) 0.0309(7) Uani 1 1 d . . .
H11B H 0.5492 0.0578 0.7052 0.037 Uiso 1 1 calc R . .
C113 C 0.57756(8) 0.01707(9) 0.64754(19) 0.0284(6) Uani 1 1 d . . .
H11C H 0.6006 0.0347 0.6667 0.034 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 C14 C1 178.1(3) . . ?
N2 C15 C2 179.0(3) . . ?
N4 C3 C2 101.3(2) . . ?
N4 C3 H3 109.8 . . ?
N4 C3 C16 113.1(2) . . ?
N4 C13B C1 100.44(19) . . ?
N4 C13B C13A 116.9(2) . . ?
N4 C13B H13A 108.9 . . ?
C1 C2 H2 108.3 . . ?
C1 C13B H13A 108.9 . . ?
C2 C1 H1 108.3 . . ?
C2 C3 H3 109.8 . . ?
C3 N4 C13B 105.7(2) . . ?
C3 C2 C1 105.1(2) . . ?
C3 C2 H2 108.3 . . ?
C4A N4 C3 118.2(2) . . ?
C4A N4 C13B 113.7(2) . . ?
C4A C5 H5 120.3 . . ?
C4A C5 C6 119.4(3) . . ?
C4A C8A C9 118.1(3) . . ?
C5 C4A N4 123.3(3) . . ?
C5 C4A C8A 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 120.3 . . ?
C6 C7 H7 120.2 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C8A 121.7(3) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C8 C8A C4A 118.4(3) . . ?
C8 C8A C9 123.5(3) . . ?
C8A C4A N4 116.3(3) . . ?
C8A C8 H8 119.1 . . ?
C8A C9 H9A 109.4 . . ?
C8A C9 H9B 109.4 . . ?
C8A C9 C9A 111.1(2) . . ?
H9A C9 H9B 108.0 . . ?
C9A C9 H9A 109.4 . . ?
C9A C9 H9B 109.4 . . ?
C9A C10 H10F 119.1 . . ?
C9A C13A C13B 126.0(2) . . ?
C10 C9A C9 119.4(3) . . ?
C10 C9A C13A 118.5(3) . . ?
C10 C11 H11D 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C11 C10 C9A 121.8(3) . . ?
C11 C10 H10F 119.1 . . ?
C11 C12 H12 120.3 . . ?
C12 C11 H11D 120.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C13A 121.7(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C13 C13A C9A 118.6(3) . . ?
C13 C13A C13B 115.4(2) . . ?
C13A C9A C9 121.7(3) . . ?
C13A C13 H13 119.2 . . ?
C13A C13B C1 112.5(2) . . ?
C13A C13B H13A 108.9 . . ?
C13B C1 H1 108.3 . . ?
C13B C1 C2 104.5(2) . . ?
C14 C1 H1 108.3 . . ?
C14 C1 C2 113.1(2) . . ?
C14 C1 C13B 114.1(2) . . ?
C15 C2 C1 114.4(2) . . ?
C15 C2 H2 108.3 . . ?
C15 C2 C3 112.1(2) . . ?
C16 C3 C2 112.8(2) . . ?
C16 C3 H3 109.8 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C21 H21 119.7 . . ?
C17 C16 C3 120.5(3) . . ?
C17 C16 C21 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C18 C17 H17 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C19 C20 H20 119.7 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C21 C16 C3 120.1(2) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
N21 C44 C31 178.5(4) . . ?
N22 C45 C32 179.5(4) . . ?
N34 C33 C32 100.6(2) . . ?
N34 C33 H33 109.4 . . ?
N34 C33 C46 114.4(2) . . ?
N34 C43B C31 100.2(2) . . ?
N34 C43B C43A 118.3(2) . . ?
N34 C43B H43A 108.2 . . ?
C31 C32 H32 108.5 . . ?
C31 C43B H43A 108.2 . . ?
C32 C31 H31 108.5 . . ?
C32 C33 H33 109.4 . . ?
C33 N34 C43B 104.9(2) . . ?
C33 C32 C31 104.6(2) . . ?
C33 C32 H32 108.5 . . ?
C34A N34 C33 117.4(2) . . ?
C34A N34 C43B 115.5(2) . . ?
C34A C35 H35 120.0 . . ?
C34A C35 C36 120.0(3) . . ?
C34A C38A C39 117.7(2) . . ?
C35 C34A N34 123.6(2) . . ?
C35 C34A C38A 120.2(3) . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C38A 121.0(3) . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C38 C38A C34A 118.7(3) . . ?
C38 C38A C39 123.6(3) . . ?
C38A C34A N34 116.1(3) . . ?
C38A C38 H38 119.5 . . ?
C38A C39 H39B 109.5 . . ?
C38A C39 H39A 109.5 . . ?
H39B C39 H39A 108.1 . . ?
C39A C39 C38A 110.7(2) . . ?
C39A C39 H39B 109.5 . . ?
C39A C39 H39A 109.5 . . ?
C39A C40 H40 119.0 . . ?
C39A C43A C43B 125.0(2) . . ?
C40 C39A C39 119.7(2) . . ?
C40 C39A C43A 118.0(2) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C41 C40 C39A 122.1(3) . . ?
C41 C40 H40 119.0 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.9(3) . . ?
C42 C41 H41 120.0 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C43A 121.8(3) . . ?
C43 C42 H42 120.6 . . ?
C43 C43A C39A 119.2(2) . . ?
C43 C43A C43B 115.8(2) . . ?
C43A C39A C39 121.9(2) . . ?
C43A C43 H43 119.1 . . ?
C43A C43B C31 113.1(2) . . ?
C43A C43B H43A 108.2 . . ?
C43B C31 H31 108.5 . . ?
C43B C31 C32 103.9(2) . . ?
C44 C31 H31 108.5 . . ?
C44 C31 C32 113.7(2) . . ?
C44 C31 C43B 113.5(2) . . ?
C45 C32 C31 114.1(2) . . ?
C45 C32 H32 108.5 . . ?
C45 C32 C33 112.3(2) . . ?
C46 C33 C32 113.4(2) . . ?
C46 C33 H33 109.4 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C51 C50 120.9(3) . . ?
C46 C51 H51 119.6 . . ?
C47 C46 C33 121.5(3) . . ?
C47 C48 H48 119.9 . . ?
C48 C47 H47 119.7 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(3) . . ?
C50 C49 H49 120.0 . . ?
C50 C51 H51 119.6 . . ?
C51 C46 C33 119.8(3) . . ?
C51 C46 C47 118.7(3) . . ?
C51 C50 H50 120.1 . . ?
Cl1A C1SB Cl1A 116.9(5) . 2_655 ?
Cl1A C1SB H1SB 105.6 . . ?
Cl1A C1SB H1SB 105.4 2_655 . ?
Cl1A C1SB H1SA 104.8 2_655 . ?
Cl1A C1SB H1SA 104.8 . . ?
C1SB Cl1A C1SB 10.8(4) . 2_655 ?
C1SB C1SB Cl1A 141.2(9) 2_655 . ?
C1SB C1SB Cl1A 27.9(7) 2_655 2_655 ?
C1SB C1SB H1SB 83.1 2_655 . ?
C1SB C1SB H1SA 102.6 2_655 . ?
H1SB C1SB H1SA 120.0 . . ?
N31 C74 C61 179.4(4) . . ?
N32 C75 C62 179.0(4) . . ?
N64 C63 C62 101.5(2) . . ?
N64 C63 H63 110.2 . . ?
N64 C63 C76 113.1(2) . . ?
N64 C73B C61 102.0(2) . . ?
N64 C73B C73A 116.0(2) . . ?
N64 C73B H73A 109.1 . . ?
C61 C62 H62 108.5 . . ?
C61 C73B H73A 109.1 . . ?
C62 C61 H61 108.4 . . ?
C62 C63 H63 110.2 . . ?
C63 N64 C73B 108.0(2) . . ?
C63 C62 C61 105.3(2) . . ?
C63 C62 H62 108.5 . . ?
C64A N64 C63 116.1(2) . . ?
C64A N64 C73B 114.2(2) . . ?
C64A C65 H65 120.1 . . ?
C64A C65 C66 119.7(3) . . ?
C64A C68A C69 118.6(3) . . ?
C65 C64A N64 124.3(2) . . ?
C65 C64A C68A 120.7(3) . . ?
C65 C66 H66 119.9 . . ?
C66 C65 H65 120.1 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(3) . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H66 119.9 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C68A 120.7(3) . . ?
C68 C67 H67 119.9 . . ?
C68 C68A C64A 118.3(3) . . ?
C68 C68A C69 123.1(3) . . ?
C68A C64A N64 115.0(2) . . ?
C68A C68 H68 119.7 . . ?
C68A C69 H69A 108.8 . . ?
C68A C69 H69B 108.8 . . ?
C68A C69 C69A 113.6(2) . . ?
H69A C69 H69B 107.7 . . ?
C69A C69 H69A 108.8 . . ?
C69A C69 H69B 108.8 . . ?
C69A C70 H70 118.8 . . ?
C69A C73A C73 118.8(3) . . ?
C69A C73A C73B 125.6(2) . . ?
C70 C69A C69 118.2(3) . . ?
C70 C69A C73A 118.6(3) . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.4(3) . . ?
C71 C70 C69A 122.3(3) . . ?
C71 C70 H70 118.8 . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(3) . . ?
C72 C71 H71 120.3 . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C73A 121.4(3) . . ?
C73 C72 H72 120.3 . . ?
C73 C73A C73B 115.6(3) . . ?
C73A C69A C69 123.2(2) . . ?
C73A C73 H73 119.3 . . ?
C73A C73B C61 111.1(2) . . ?
C73A C73B H73A 109.1 . . ?
C73B C61 H61 108.4 . . ?
C73B C61 C62 104.9(2) . . ?
C74 C61 H61 108.4 . . ?
C74 C61 C62 113.5(2) . . ?
C74 C61 C73B 113.0(2) . . ?
C75 C62 C61 114.8(2) . . ?
C75 C62 H62 108.5 . . ?
C75 C62 C63 111.1(2) . . ?
C76 C63 C62 111.4(2) . . ?
C76 C63 H63 110.2 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.7(3) . . ?
C76 C81 C80 120.4(3) . . ?
C76 C81 H81 119.8 . . ?
C77 C76 C63 120.8(3) . . ?
C77 C76 C81 119.3(3) . . ?
C77 C78 H78 120.1 . . ?
C78 C77 H77 119.7 . . ?
C78 C79 H79 119.9 . . ?
C79 C78 C77 119.7(3) . . ?
C79 C78 H78 120.1 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.8(3) . . ?
C80 C79 C78 120.2(3) . . ?
C80 C79 H79 119.9 . . ?
C80 C81 H81 119.8 . . ?
C81 C76 C63 119.8(2) . . ?
C81 C80 H80 120.1 . . ?
N41 C106 C91 178.4(4) . . ?
N42 C107 C92 178.8(4) . . ?
N94 C93 C92 100.5(2) . . ?
N94 C93 H93 110.2 . . ?
N94 C93 C108 113.9(2) . . ?
N94 C105 C91 102.17(19) . . ?
N94 C105 C104 115.9(2) . . ?
N94 C105 H10D 108.7 . . ?
C91 C92 H92 108.0 . . ?
C91 C105 H10D 108.7 . . ?
C92 C91 H91 108.6 . . ?
C92 C93 H93 110.2 . . ?
C93 C92 C91 105.5(2) . . ?
C93 C92 H92 108.0 . . ?
C94A N94 C93 117.6(2) . . ?
C94A N94 C105 114.04(19) . . ?
C94A C95 H95 120.3 . . ?
C94A C95 C96 119.5(3) . . ?
C94A C98A C99 117.9(2) . . ?
C95 C94A N94 124.1(2) . . ?
C95 C94A C98A 120.2(3) . . ?
C95 C96 H96 119.9 . . ?
C96 C95 H95 120.3 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.1(3) . . ?
C97 C96 C95 120.3(3) . . ?
C97 C96 H96 119.9 . . ?
C97 C98 H98 119.5 . . ?
C98 C97 H97 120.0 . . ?
C98 C98A C94A 119.0(3) . . ?
C98 C98A C99 123.0(2) . . ?
C98A C94A N94 115.6(2) . . ?
C98A C98 C97 121.0(3) . . ?
C98A C98 H98 119.5 . . ?
C98A C99 H99A 109.4 . . ?
C98A C99 H99B 109.4 . . ?
C98A C99 C99A 111.1(2) . . ?
H99A C99 H99B 108.0 . . ?
C99A C99 H99A 109.4 . . ?
C99A C99 H99B 109.4 . . ?
C99A C100 H10 119.0 . . ?
C99A C104 C103 118.9(2) . . ?
C99A C104 C105 125.7(2) . . ?
C100 C99A C99 118.3(2) . . ?
C100 C99A C104 118.5(2) . . ?
C100 C101 H10A 120.2 . . ?
C101 C100 C99A 122.0(3) . . ?
C101 C100 H10 119.0 . . ?
C101 C102 H10B 120.4 . . ?
C101 C102 C103 119.3(3) . . ?
C102 C101 C100 119.6(3) . . ?
C102 C101 H10A 120.2 . . ?
C102 C103 H10C 119.2 . . ?
C102 C103 C104 121.7(3) . . ?
C103 C102 H10B 120.4 . . ?
C103 C104 C105 115.4(2) . . ?
C104 C99A C99 123.1(2) . . ?
C104 C103 H10C 119.2 . . ?
C104 C105 C91 112.5(2) . . ?
C104 C105 H10D 108.7 . . ?
C105 N94 C93 107.18(19) . . ?
C105 C91 H91 108.6 . . ?
C105 C91 C92 104.7(2) . . ?
C106 C91 H91 108.6 . . ?
C106 C91 C92 113.4(2) . . ?
C106 C91 C105 112.8(2) . . ?
C107 C92 C91 115.0(2) . . ?
C107 C92 H92 108.0 . . ?
C107 C92 C93 112.0(2) . . ?
C108 C93 C92 111.3(2) . . ?
C108 C93 H93 110.2 . . ?
C108 C109 H10E 119.8 . . ?
C108 C113 H11C 119.8 . . ?
C109 C108 C93 119.9(2) . . ?
C109 C110 H11 119.8 . . ?
C110 C109 C108 120.3(3) . . ?
C110 C109 H10E 119.8 . . ?
C110 C111 H11A 120.2 . . ?
C110 C111 C112 119.7(2) . . ?
C111 C110 C109 120.5(3) . . ?
C111 C110 H11 119.8 . . ?
C111 C112 H11B 119.8 . . ?
C111 C112 C113 120.4(3) . . ?
C112 C111 H11A 120.2 . . ?
C112 C113 C108 120.3(3) . . ?
C112 C113 H11C 119.8 . . ?
C113 C108 C93 121.2(2) . . ?
C113 C108 C109 118.8(2) . . ?
C113 C112 H11B 119.8 . . ?
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 C14 1.152(4) . ?
N2 C15 1.149(3) . ?
N4 C3 1.468(3) . ?
N4 C4A 1.438(3) . ?
N4 C13B 1.481(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.557(3) . ?
C1 C13B 1.547(4) . ?
C1 C14 1.457(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.551(4) . ?
C2 C15 1.463(4) . ?
C3 H3 0.9800 . ?
C3 C16 1.514(4) . ?
C4A C5 1.390(4) . ?
C4A C8A 1.397(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C8 H8 0.9300 . ?
C8 C8A 1.385(4) . ?
C8A C9 1.493(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C9A 1.517(4) . ?
C9A C10 1.396(4) . ?
C9A C13A 1.409(4) . ?
C10 H10F 0.9300 . ?
C10 C11 1.377(4) . ?
C11 H11D 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9300 . ?
C13 C13A 1.403(4) . ?
C13A C13B 1.518(4) . ?
C13B H13A 0.9800 . ?
C16 C17 1.379(4) . ?
C16 C21 1.394(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(4) . ?
C21 H21 0.9300 . ?
N21 C44 1.140(4) . ?
N22 C45 1.139(4) . ?
N34 C33 1.467(3) . ?
N34 C34A 1.427(3) . ?
N34 C43B 1.471(3) . ?
C31 H31 0.9800 . ?
C31 C32 1.563(4) . ?
C31 C43B 1.553(4) . ?
C31 C44 1.470(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.554(4) . ?
C32 C45 1.466(4) . ?
C33 H33 0.9800 . ?
C33 C46 1.505(4) . ?
C34A C35 1.385(4) . ?
C34A C38A 1.411(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C38A 1.386(4) . ?
C38A C39 1.510(4) . ?
C39 H39B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 C39A 1.506(4) . ?
C39A C40 1.399(4) . ?
C39A C43A 1.405(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C43A 1.397(4) . ?
C43A C43B 1.520(4) . ?
C43B H43A 0.9800 . ?
C46 C47 1.389(4) . ?
C46 C51 1.386(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.396(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.386(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(4) . ?
C51 H51 0.9300 . ?
Cl1A C1SB 2.136(9) 2_655 ?
Cl1A C1SB 1.598(9) . ?
Cl1B H1SB 1.6561 . ?
C1SB Cl1A 2.136(9) 2_655 ?
C1SB C1SB 0.640(16) 2_655 ?
C1SB H1SB 0.9902 . ?
C1SB H1SA 0.9899 . ?
N31 C74 1.141(4) . ?
N32 C75 1.153(4) . ?
N64 C63 1.460(3) . ?
N64 C64A 1.437(3) . ?
N64 C73B 1.470(3) . ?
C61 H61 0.9800 . ?
C61 C62 1.562(4) . ?
C61 C73B 1.551(4) . ?
C61 C74 1.468(4) . ?
C62 H62 0.9800 . ?
C62 C63 1.547(4) . ?
C62 C75 1.454(4) . ?
C63 H63 0.9800 . ?
C63 C76 1.519(4) . ?
C64A C65 1.374(4) . ?
C64A C68A 1.410(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.393(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.374(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.381(4) . ?
C68 H68 0.9300 . ?
C68 C68A 1.392(4) . ?
C68A C69 1.500(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C69A 1.517(4) . ?
C69A C70 1.395(4) . ?
C69A C73A 1.396(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.371(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.381(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.391(4) . ?
C73 H73 0.9300 . ?
C73 C73A 1.398(4) . ?
C73A C73B 1.529(4) . ?
C73B H73A 0.9800 . ?
C76 C77 1.378(4) . ?
C76 C81 1.384(4) . ?
C77 H77 0.9300 . ?
C77 C78 1.390(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.381(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.378(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.394(4) . ?
C81 H81 0.9300 . ?
N41 C106 1.149(4) . ?
N42 C107 1.141(4) . ?
N94 C93 1.471(3) . ?
N94 C94A 1.435(3) . ?
N94 C105 1.467(3) . ?
C91 H91 0.9800 . ?
C91 C92 1.556(3) . ?
C91 C105 1.547(4) . ?
C91 C106 1.457(4) . ?
C92 H92 0.9800 . ?
C92 C93 1.551(4) . ?
C92 C107 1.469(4) . ?
C93 H93 0.9800 . ?
C93 C108 1.500(3) . ?
C94A C95 1.387(4) . ?
C94A C98A 1.407(4) . ?
C95 H95 0.9300 . ?
C95 C96 1.401(4) . ?
C96 H96 0.9300 . ?
C96 C97 1.375(4) . ?
C97 H97 0.9300 . ?
C97 C98 1.383(4) . ?
C98 H98 0.9300 . ?
C98 C98A 1.382(4) . ?
C98A C99 1.501(4) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C99A 1.520(4) . ?
C99A C100 1.393(4) . ?
C99A C104 1.399(4) . ?
C100 H10 0.9300 . ?
C100 C101 1.386(4) . ?
C101 H10A 0.9300 . ?
C101 C102 1.379(4) . ?
C102 H10B 0.9300 . ?
C102 C103 1.385(4) . ?
C103 H10C 0.9300 . ?
C103 C104 1.401(4) . ?
C104 C105 1.528(4) . ?
C105 H10D 0.9800 . ?
C108 C109 1.397(4) . ?
C108 C113 1.395(4) . ?
C109 H10E 0.9300 . ?
C109 C110 1.385(4) . ?
C110 H11 0.9300 . ?
C110 C111 1.380(4) . ?
C111 H11A 0.9300 . ?
C111 C112 1.383(4) . ?
C112 H11B 0.9300 . ?
C112 C113 1.386(4) . ?
C113 H11C 0.9300 . ?
