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#$Date: 2020-10-02 02:27:44 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038854.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_4038854
loop_
_publ_author_name
'Ishizuka, Tomoya'
'Tanaka, Shogo'
'Uchida, Sayaka'
'Wei, Lianyu'
'Kojima, Takahiko'
_publ_section_title
;
 Selective Convergence to Atropisomers of a Porphyrin Derivative Having
 Bulky Substituents at the Periphery.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01876
_journal_year                    2020
_chemical_formula_sum            'C85 H80 Cl2 N4 O4'
_chemical_formula_weight         1292.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 97.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.151(2)
_cell_length_b                   18.373(3)
_cell_length_c                   29.230(5)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.22
_cell_volume                     7002(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25968
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.074
_diffrn_reflns_theta_min         1.312
_exptl_absorpt_coefficient_mu    0.148
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         11768
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1364P)²+2.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5779
_reflns_number_total             11768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01876_si_002.cif
_cod_data_source_block           Tanaka15
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038854
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.4910(3) 0.21232(13) 0.25868(9) 0.1332(13) Uani 1 1 d . . . . .
Cl2 Cl 0.45634(18) 0.08659(11) 0.20138(7) 0.0837(7) Uani 1 1 d . . . . .
O1 O 1.0428(3) 0.2878(2) 0.04231(13) 0.0404(10) Uani 1 1 d . . . . .
O2 O 1.0590(12) 0.0876(8) 0.4667(5) 0.036(4) Uani 0.441(13) 1 d . U P A 1
O3 O 0.2458(7) 0.4425(5) 0.4987(3) 0.054(3) Uani 0.560(13) 1 d . . P B 1
O4 O 0.1424(14) 0.5578(7) 0.0512(4) 0.028(3) Uani 0.515(13) 1 d . U P C 1
O5 O 1.0827(9) 0.1151(5) 0.4729(4) 0.032(3) Uani 0.559(13) 1 d . . P A 2
O6 O 0.3195(9) 0.5003(5) 0.5049(3) 0.043(4) Uani 0.440(13) 1 d . . P B 2
O7 O 0.1421(17) 0.5336(8) 0.0384(6) 0.048(5) Uani 0.485(13) 1 d . U P C 2
N1 N 0.6036(3) 0.35438(19) 0.19169(12) 0.0216(10) Uani 1 1 d . . . . .
H1 H 0.605341 0.340861 0.220666 0.026 Uiso 1 1 calc R U . . .
N2 N 0.7508(3) 0.2836(2) 0.25809(12) 0.0225(10) Uani 1 1 d . . . . .
N3 N 0.6333(3) 0.3306(2) 0.33135(13) 0.0265(11) Uani 1 1 d . . . . .
H2 H 0.621107 0.330941 0.301024 0.032 Uiso 1 1 calc R U . . .
N4 N 0.4790(3) 0.3959(2) 0.26394(11) 0.0236(10) Uani 1 1 d . . . . .
C1 C 0.5266(4) 0.3903(2) 0.16570(15) 0.0233(12) Uani 1 1 d . . . . .
C2 C 0.5551(4) 0.4047(3) 0.12076(16) 0.0265(13) Uani 1 1 d . . . . .
H3 H 0.514971 0.429905 0.096399 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6480(4) 0.3762(3) 0.11935(16) 0.0274(13) Uani 1 1 d . . . . .
H4 H 0.686770 0.377277 0.094107 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6778(4) 0.3434(2) 0.16404(15) 0.0218(12) Uani 1 1 d . . . . .
C5 C 0.7695(4) 0.3043(2) 0.17599(16) 0.0242(12) Uani 1 1 d . . . . .
C6 C 0.8029(4) 0.2788(3) 0.22097(17) 0.0280(13) Uani 1 1 d . . . . .
C7 C 0.8996(4) 0.2460(3) 0.23571(18) 0.0365(14) Uani 1 1 d . . . . .
H5 H 0.952373 0.236941 0.217138 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9026(4) 0.2298(3) 0.28148(19) 0.0373(15) Uani 1 1 d . . . . .
H6 H 0.957302 0.206059 0.300190 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8108(4) 0.2543(3) 0.29613(17) 0.0283(13) Uani 1 1 d . . . . .
C10 C 0.7895(4) 0.2553(3) 0.34167(15) 0.0238(12) Uani 1 1 d . . . . .
C11 C 0.7120(4) 0.2968(3) 0.35724(16) 0.0275(13) Uani 1 1 d . . . . .
C12 C 0.7073(5) 0.3120(3) 0.40605(17) 0.0406(16) Uani 1 1 d . . . . .
H7 H 0.754378 0.295874 0.431471 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6234(5) 0.3534(3) 0.40796(19) 0.0489(18) Uani 1 1 d . . . . .
H8 H 0.599733 0.371945 0.435004 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5763(5) 0.3642(3) 0.36085(16) 0.0346(15) Uani 1 1 d . . . . .
C15 C 0.4794(5) 0.3976(3) 0.34892(16) 0.0362(15) Uani 1 1 d . . . . .
C16 C 0.4377(4) 0.4130(3) 0.30237(17) 0.0309(14) Uani 1 1 d . . . . .
C17 C 0.3421(4) 0.4497(3) 0.28889(16) 0.0298(13) Uani 1 1 d . . . . .
H9 H 0.296618 0.468080 0.308836 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3292(4) 0.4530(3) 0.24203(17) 0.0288(13) Uani 1 1 d . . . . .
H10 H 0.272664 0.474359 0.223218 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4142(4) 0.4194(3) 0.22619(16) 0.0245(13) Uani 1 1 d . . . . .
C20 C 0.4342(4) 0.4155(2) 0.17992(15) 0.0206(12) Uani 1 1 d . . . . .
C21 C 0.8399(4) 0.2949(3) 0.14069(15) 0.0250(12) Uani 1 1 d . . . . .
C22 C 0.8586(4) 0.2267(3) 0.12013(16) 0.0265(12) Uani 1 1 d . . . . .
C23 C 0.9265(4) 0.2248(3) 0.08752(17) 0.0299(13) Uani 1 1 d . . . . .
H11 H 0.939271 0.179501 0.073724 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9768(4) 0.2865(3) 0.07416(17) 0.0302(13) Uani 1 1 d . . . . .
C25 C 0.9577(4) 0.3530(3) 0.09438(17) 0.0342(14) Uani 1 1 d . . . . .
H12 H 0.990934 0.395923 0.085895 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8910(4) 0.3563(3) 0.12637(17) 0.0286(13) Uani 1 1 d . . . . .
H13 H 0.878676 0.402139 0.139583 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8066(4) 0.1583(3) 0.13180(17) 0.0290(13) Uani 1 1 d . . . . .
C28 C 0.7032(4) 0.1473(3) 0.11689(18) 0.0326(13) Uani 1 1 d . . . . .
C29 C 0.6560(5) 0.0830(3) 0.1291(2) 0.0401(15) Uani 1 1 d . . . . .
H14 H 0.584822 0.076324 0.119472 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7095(5) 0.0296(3) 0.1547(2) 0.0424(15) Uani 1 1 d . . . . .
C31 C 0.8119(5) 0.0400(3) 0.1686(2) 0.0423(16) Uani 1 1 d . . . . .
H15 H 0.849404 0.003267 0.186366 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8634(5) 0.1031(3) 0.15739(19) 0.0385(15) Uani 1 1 d . . . . .
C33 C 0.6396(5) 0.2002(3) 0.0864(2) 0.0441(16) Uani 1 1 d . . . . .
H16 H 0.604926 0.233603 0.105457 0.066 Uiso 1 1 calc R U . . .
H17 H 0.588367 0.173666 0.065448 0.066 Uiso 1 1 calc R U . . .
H18 H 0.684023 0.228077 0.068393 0.066 Uiso 1 1 calc R U . . .
C34 C 0.6567(6) -0.0394(3) 0.1671(3) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.700580 -0.064921 0.191697 0.091 Uiso 1 1 calc R U . . .
H20 H 0.644171 -0.070869 0.139892 0.091 Uiso 1 1 calc R U . . .
H21 H 0.591294 -0.027081 0.177811 0.091 Uiso 1 1 calc R U . . .
C35 C 0.9774(5) 0.1079(3) 0.1731(2) 0.056(2) Uani 1 1 d . . . . .
H22 H 1.002352 0.156239 0.165849 0.084 Uiso 1 1 calc R U . . .
H23 H 1.013127 0.070755 0.157154 0.084 Uiso 1 1 calc R U . . .
H24 H 0.990646 0.099709 0.206483 0.084 Uiso 1 1 calc R U . . .
C36 C 1.0707(5) 0.2204(3) 0.0243(2) 0.0445(16) Uani 1 1 d . . . . .
H25 H 1.096262 0.187715 0.049710 0.067 Uiso 1 1 calc R U . . .
H26 H 1.124588 0.228192 0.004575 0.067 Uiso 1 1 calc R U . . .
H27 H 1.010681 0.198437 0.006005 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8620(4) 0.2136(3) 0.37625(16) 0.0294(13) Uani 1 1 d . . . . .
C38 C 0.8427(4) 0.1408(3) 0.38735(16) 0.0264(12) Uani 1 1 d . . . . .
C39 C 0.9150(4) 0.1054(3) 0.41852(17) 0.0340(14) Uani 1 1 d . . . . .
H28 H 0.902977 0.056249 0.426356 0.041 Uiso 1 1 calc R U . . .
C40 C 1.0037(5) 0.1391(3) 0.43851(18) 0.0372(15) Uani 1 1 d . . . . .
C41 C 1.0226(5) 0.2112(3) 0.42750(18) 0.0402(15) Uani 1 1 d . . . . .
H29 H 1.082668 0.235571 0.441211 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9516(4) 0.2460(3) 0.39613(18) 0.0379(15) Uani 1 1 d . . . . .
H30 H 0.965015 0.294754 0.387807 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7463(4) 0.1023(3) 0.36808(16) 0.0311(14) Uani 1 1 d . . . . .
C44 C 0.7379(5) 0.0657(3) 0.32614(19) 0.0390(16) Uani 1 1 d . . . . .
C45 C 0.6428(6) 0.0336(3) 0.3090(2) 0.0462(18) Uani 1 1 d . . . . .
H31 H 0.636419 0.010340 0.279722 0.055 Uiso 1 1 calc R U . . .
C46 C 0.5601(5) 0.0344(3) 0.3323(2) 0.0468(17) Uani 1 1 d . . . . .
C47 C 0.5718(5) 0.0661(3) 0.3756(2) 0.0449(17) Uani 1 1 d . . . . .
H32 H 0.516093 0.064717 0.393231 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6623(4) 0.1000(3) 0.39392(18) 0.0316(14) Uani 1 1 d . . . . .
C49 C 0.8263(5) 0.0591(3) 0.2991(2) 0.0495(18) Uani 1 1 d . . . . .
H33 H 0.889130 0.075510 0.318004 0.074 Uiso 1 1 calc R U . . .
H34 H 0.813583 0.089229 0.271274 0.074 Uiso 1 1 calc R U . . .
H35 H 0.834115 0.008133 0.290235 0.074 Uiso 1 1 calc R U . . .
C50 C 0.4586(6) -0.0008(4) 0.3125(3) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.418021 0.034006 0.292303 0.109 Uiso 1 1 calc R U . . .
H37 H 0.420501 -0.014808 0.337780 0.109 Uiso 1 1 calc R U . . .
H38 H 0.472300 -0.044106 0.294737 0.109 Uiso 1 1 calc R U . . .
C51 C 0.6697(5) 0.1310(3) 0.44134(19) 0.0441(16) Uani 1 1 d . . . . .
H39 H 0.601970 0.130105 0.451848 0.066 Uiso 1 1 calc R U . . .
H40 H 0.694293 0.181326 0.441005 0.066 Uiso 1 1 calc R U . . .
H41 H 0.717836 0.101964 0.462358 0.066 Uiso 1 1 calc R U . . .
C52 C 1.1519(12) 0.1223(8) 0.4913(5) 0.044(4) Uani 0.441(13) 1 d . U P A 1
H42 H 1.195789 0.139219 0.468783 0.065 Uiso 0.441(13) 1 calc R U P A 1
H43 H 1.189523 0.086912 0.512102 0.065 Uiso 0.441(13) 1 calc R U P A 1
H44 H 1.132011 0.163856 0.509167 0.065 Uiso 0.441(13) 1 calc R U P A 1
C53 C 0.4075(7) 0.4096(5) 0.3868(2) 0.024(3) Uani 0.560(13) 1 d G U P B 1
C54 C 0.3224(7) 0.3679(4) 0.3932(2) 0.019(3) Uani 0.560(13) 1 d G . P B 1
C55 C 0.2710(6) 0.3804(6) 0.4311(3) 0.034(3) Uani 0.560(13) 1 d G . P B 1
H45 H 0.212777 0.351853 0.435448 0.040 Uiso 0.560(13) 1 calc R U P B 1
C56 C 0.3048(8) 0.4346(7) 0.4626(2) 0.035(3) Uani 0.560(13) 1 d G . P B 1
C57 C 0.3900(8) 0.4763(6) 0.4562(2) 0.035(4) Uani 0.560(13) 1 d G . P B 1
H46 H 0.413072 0.513403 0.477782 0.042 Uiso 0.560(13) 1 calc R U P B 1
C58 C 0.4413(7) 0.4638(5) 0.4183(3) 0.028(3) Uani 0.560(13) 1 d G . P B 1
H47 H 0.499559 0.492364 0.413987 0.033 Uiso 0.560(13) 1 calc R U P B 1
C59 C 0.2793(7) 0.3082(5) 0.3603(3) 0.026(3) Uani 0.560(13) 1 d G U P B 1
C60 C 0.3350(7) 0.2442(5) 0.3583(3) 0.027(4) Uani 0.560(13) 1 d G U P B 1
C61 C 0.3034(9) 0.1922(5) 0.3250(4) 0.040(4) Uani 0.560(13) 1 d G . P B 1
H48 H 0.341499 0.148479 0.323630 0.047 Uiso 0.560(13) 1 calc R U P B 1
C62 C 0.2162(9) 0.2041(5) 0.2935(4) 0.039(4) Uani 0.560(13) 1 d G U P B 1
C63 C 0.1606(7) 0.2681(6) 0.2954(3) 0.036(3) Uani 0.560(13) 1 d G U P B 1
H49 H 0.100953 0.276280 0.273961 0.043 Uiso 0.560(13) 1 calc R U P B 1
C64 C 0.1921(7) 0.3202(5) 0.3288(3) 0.028(4) Uani 0.560(13) 1 d G U P B 1
C65 C 0.4265(15) 0.2252(10) 0.3917(6) 0.045(5) Uani 0.560(13) 1 d . . P B 1
H50 H 0.487845 0.225998 0.375981 0.068 Uiso 0.560(13) 1 calc R U P B 1
H51 H 0.417630 0.176413 0.404175 0.068 Uiso 0.560(13) 1 calc R U P B 1
H52 H 0.434225 0.260630 0.417000 0.068 Uiso 0.560(13) 1 calc R U P B 1
C66 C 0.1861(15) 0.1491(8) 0.2552(5) 0.055(4) Uani 0.560(13) 1 d . U P B 1
H53 H 0.247776 0.132388 0.242747 0.082 Uiso 0.560(13) 1 calc R U P B 1
H54 H 0.139342 0.172124 0.230503 0.082 Uiso 0.560(13) 1 calc R U P B 1
H55 H 0.151956 0.107538 0.267547 0.082 Uiso 0.560(13) 1 calc R U P B 1
C67 C 0.1213(11) 0.3863(8) 0.3301(5) 0.035(3) Uani 0.560(13) 1 d . . P B 1
H56 H 0.104124 0.405850 0.298866 0.053 Uiso 0.560(13) 1 calc R U P B 1
H57 H 0.156206 0.423833 0.350205 0.053 Uiso 0.560(13) 1 calc R U P B 1
H58 H 0.058226 0.371499 0.342122 0.053 Uiso 0.560(13) 1 calc R U P B 1
C68 C 0.2806(15) 0.4939(10) 0.5339(6) 0.069(6) Uani 0.560(13) 1 d . . P B 1
H59 H 0.352787 0.484450 0.545338 0.103 Uiso 0.560(13) 1 calc R U P B 1
H60 H 0.239370 0.489298 0.559370 0.103 Uiso 0.560(13) 1 calc R U P B 1
H61 H 0.273481 0.543261 0.521186 0.103 Uiso 0.560(13) 1 calc R U P B 1
C69 C 0.3557(4) 0.4465(3) 0.14343(15) 0.0248(12) Uani 1 1 d . . . . .
C70 C 0.2941(4) 0.4047(3) 0.11102(15) 0.0235(12) Uani 1 1 d . . . . .
C71 C 0.2225(4) 0.4385(3) 0.07822(16) 0.0297(13) Uani 1 1 d . . . . .
H62 H 0.179446 0.409645 0.056757 0.036 Uiso 1 1 calc R U . . .
C72 C 0.2136(4) 0.5144(3) 0.07662(19) 0.0354(14) Uani 1 1 d . . . . .
C73 C 0.2755(4) 0.5558(3) 0.10839(19) 0.0361(14) Uani 1 1 d . . . . .
H63 H 0.270033 0.607314 0.107725 0.043 Uiso 1 1 calc R U . . .
C74 C 0.3446(4) 0.5226(3) 0.14082(17) 0.0279(13) Uani 1 1 d . . . . .
H64 H 0.386565 0.552048 0.162354 0.034 Uiso 1 1 calc R U . . .
C75 C 0.3014(4) 0.3236(3) 0.10868(16) 0.0273(13) Uani 1 1 d . . . . .
C76 C 0.2554(4) 0.2801(3) 0.14037(16) 0.0283(13) Uani 1 1 d . . . . .
C77 C 0.2591(5) 0.2037(3) 0.13628(19) 0.0410(16) Uani 1 1 d . . . . .
H65 H 0.229140 0.174156 0.157591 0.049 Uiso 1 1 calc R U . . .
C78 C 0.3058(5) 0.1709(3) 0.1017(2) 0.0456(17) Uani 1 1 d . . . . .
C79 C 0.3472(5) 0.2142(3) 0.0711(2) 0.0421(15) Uani 1 1 d . . . . .
H66 H 0.378233 0.191837 0.047036 0.051 Uiso 1 1 calc R U . . .
C80 C 0.3458(4) 0.2896(3) 0.07363(17) 0.0346(14) Uani 1 1 d . . . . .
C81 C 0.2004(5) 0.3126(3) 0.17681(18) 0.0397(15) Uani 1 1 d . . . . .
H67 H 0.139270 0.283548 0.180070 0.060 Uiso 1 1 calc R U . . .
H68 H 0.179990 0.362503 0.168168 0.060 Uiso 1 1 calc R U . . .
H69 H 0.245861 0.313009 0.206200 0.060 Uiso 1 1 calc R U . . .
C82 C 0.3067(6) 0.0882(3) 0.0968(3) 0.071(2) Uani 1 1 d . . . . .
H70 H 0.276532 0.074717 0.065468 0.106 Uiso 1 1 calc R U . . .
H71 H 0.266694 0.066319 0.119207 0.106 Uiso 1 1 calc R U . . .
H72 H 0.377567 0.070519 0.102396 0.106 Uiso 1 1 calc R U . . .
C83 C 0.3914(5) 0.3302(3) 0.03658(19) 0.0465(16) Uani 1 1 d . . . . .
H73 H 0.367022 0.380607 0.035500 0.070 Uiso 1 1 calc R U . . .
H74 H 0.370501 0.306782 0.006692 0.070 Uiso 1 1 calc R U . . .
H75 H 0.466354 0.329544 0.043400 0.070 Uiso 1 1 calc R U . . .
C84 C 0.0784(10) 0.5206(6) 0.0169(4) 0.040(4) Uani 0.515(13) 1 d . U P C 1
H76 H 0.119774 0.499327 -0.005227 0.060 Uiso 0.515(13) 1 calc R U P C 1
H77 H 0.028561 0.554687 0.000858 0.060 Uiso 0.515(13) 1 calc R U P C 1
H78 H 0.041975 0.481876 0.031093 0.060 Uiso 0.515(13) 1 calc R U P C 1
C85 C 1.0679(9) 0.0417(6) 0.4851(4) 0.045(4) Uani 0.559(13) 1 d . . P A 2
H79 H 0.998419 0.035556 0.493162 0.068 Uiso 0.559(13) 1 calc R U P A 2
H80 H 1.118082 0.028516 0.511568 0.068 Uiso 0.559(13) 1 calc R U P A 2
H81 H 1.076954 0.010082 0.458878 0.068 Uiso 0.559(13) 1 calc R U P A 2
C86 C 0.4372(9) 0.4316(6) 0.3865(3) 0.020(3) Uani 0.440(13) 1 d G U P B 2
C87 C 0.3556(9) 0.3929(6) 0.4002(3) 0.026(4) Uani 0.440(13) 1 d G . P B 2
C88 C 0.3136(9) 0.4142(7) 0.4394(3) 0.030(4) Uani 0.440(13) 1 d G . P B 2
H82 H 0.257755 0.387768 0.448777 0.036 Uiso 0.440(13) 1 calc R U P B 2
C89 C 0.3532(10) 0.4741(7) 0.4647(3) 0.029(5) Uani 0.440(13) 1 d G . P B 2
C90 C 0.4348(9) 0.5127(6) 0.4510(3) 0.032(4) Uani 0.440(13) 1 d G . P B 2
H83 H 0.461896 0.553697 0.468309 0.038 Uiso 0.440(13) 1 calc R U P B 2
C91 C 0.4768(9) 0.4915(6) 0.4118(3) 0.027(3) Uani 0.440(13) 1 d G U P B 2
H84 H 0.532628 0.517900 0.402424 0.032 Uiso 0.440(13) 1 calc R U P B 2
C92 C 0.3034(9) 0.3306(6) 0.3717(4) 0.016(3) Uani 0.440(13) 1 d G U P B 2
C93 C 0.3571(8) 0.2658(6) 0.3695(4) 0.027(4) Uani 0.440(13) 1 d G U P B 2
C94 C 0.3200(9) 0.2122(6) 0.3381(5) 0.028(5) Uani 0.440(13) 1 d G U P B 2
H85 H 0.356728 0.167932 0.336636 0.034 Uiso 0.440(13) 1 calc R U P B 2
C95 C 0.2293(10) 0.2235(6) 0.3089(5) 0.036(4) Uani 0.440(13) 1 d G . P B 2
C96 C 0.1756(8) 0.2883(7) 0.3110(4) 0.022(4) Uani 0.440(13) 1 d G U P B 2
H86 H 0.113523 0.295979 0.291012 0.027 Uiso 0.440(13) 1 calc R U P B 2
C97 C 0.2126(8) 0.3418(6) 0.3424(4) 0.026(4) Uani 0.440(13) 1 d G U P B 2
C98 C 0.4506(18) 0.2461(10) 0.4040(7) 0.032(5) Uani 0.440(13) 1 d . . P B 2
H87 H 0.433603 0.205073 0.423071 0.048 Uiso 0.440(13) 1 calc R U P B 2
H88 H 0.470606 0.288089 0.423800 0.048 Uiso 0.440(13) 1 calc R U P B 2
H89 H 0.507576 0.232386 0.387253 0.048 Uiso 0.440(13) 1 calc R U P B 2
C99 C 0.1946(17) 0.1683(10) 0.2728(6) 0.048(5) Uani 0.440(13) 1 d . U P B 2
H90 H 0.124992 0.152185 0.276365 0.072 Uiso 0.440(13) 1 calc R U P B 2
H91 H 0.241177 0.126455 0.276122 0.072 Uiso 0.440(13) 1 calc R U P B 2
H92 H 0.194675 0.189916 0.242142 0.072 Uiso 0.440(13) 1 calc R U P B 2
C100 C 0.1456(13) 0.4078(10) 0.3464(7) 0.031(4) Uani 0.440(13) 1 d . . P B 2
H93 H 0.113924 0.422649 0.315636 0.047 Uiso 0.440(13) 1 calc R U P B 2
H94 H 0.187597 0.447854 0.360800 0.047 Uiso 0.440(13) 1 calc R U P B 2
H95 H 0.091937 0.395811 0.365496 0.047 Uiso 0.440(13) 1 calc R U P B 2
C101 C 0.2593(16) 0.4514(12) 0.5282(8) 0.051(5) Uani 0.440(13) 1 d . U P B 2
H96 H 0.191275 0.446089 0.510313 0.077 Uiso 0.440(13) 1 calc R U P B 2
H97 H 0.252131 0.470826 0.558830 0.077 Uiso 0.440(13) 1 calc R U P B 2
H98 H 0.293168 0.403867 0.531398 0.077 Uiso 0.440(13) 1 calc R U P B 2
C102 C 0.1539(11) 0.6056(8) 0.0244(4) 0.055(5) Uani 0.485(13) 1 d . . P C 2
H99 H 0.134233 0.638751 0.048019 0.083 Uiso 0.485(13) 1 calc R U P C 2
H100 H 0.110062 0.614279 -0.004831 0.083 Uiso 0.485(13) 1 calc R U P C 2
H101 H 0.225702 0.614145 0.020336 0.083 Uiso 0.485(13) 1 calc R U P C 2
C103 C 0.5188(8) 0.1709(4) 0.2101(3) 0.097(3) Uani 1 1 d . . . . .
H102 H 0.593855 0.163349 0.212331 0.117 Uiso 1 1 calc R U . . .
H103 H 0.497749 0.202776 0.183237 0.117 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C24 O1 C36 117.5(4) . . ?
C40 O2 C52 109.1(11) . . ?
C56 O3 C68 117.2(13) . . ?
C72 O4 C84 114.1(10) . . ?
C85 O5 C40 111.3(9) . . ?
C89 O6 C101 116.2(15) . . ?
C102 O7 C72 112.3(13) . . ?
C1 N1 C4 106.3(4) . . ?
C1 N1 H1 126.9 . . ?
C4 N1 H1 126.9 . . ?
C6 N2 C9 108.7(4) . . ?
C11 N3 C14 107.4(4) . . ?
C11 N3 H2 126.3 . . ?
C14 N3 H2 126.3 . . ?
C16 N4 C19 108.7(4) . . ?
N1 C1 C20 127.1(4) . . ?
N1 C1 C2 109.7(4) . . ?
C20 C1 C2 123.1(4) . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 H3 126.1 . . ?
C1 C2 H3 126.1 . . ?
C2 C3 C4 106.0(5) . . ?
C2 C3 H4 127.0 . . ?
C4 C3 H4 127.0 . . ?
N1 C4 C5 125.8(4) . . ?
N1 C4 C3 110.2(4) . . ?
C5 C4 C3 123.9(5) . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 C21 118.6(4) . . ?
C6 C5 C21 117.7(4) . . ?
N2 C6 C5 126.5(5) . . ?
N2 C6 C7 108.1(4) . . ?
C5 C6 C7 125.4(5) . . ?
C8 C7 C6 107.4(6) . . ?
C8 C7 H5 126.3 . . ?
C6 C7 H5 126.3 . . ?
C7 C8 C9 108.2(5) . . ?
C7 C8 H6 125.9 . . ?
C9 C8 H6 125.9 . . ?
N2 C9 C10 126.6(5) . . ?
N2 C9 C8 107.6(5) . . ?
C10 C9 C8 125.6(4) . . ?
C11 C10 C9 124.4(4) . . ?
C11 C10 C37 119.0(4) . . ?
C9 C10 C37 116.4(5) . . ?
N3 C11 C10 127.4(4) . . ?
N3 C11 C12 109.3(5) . . ?
C10 C11 C12 123.3(4) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 H7 126.6 . . ?
C11 C12 H7 126.6 . . ?
C12 C13 C14 106.8(5) . . ?
C12 C13 H8 126.6 . . ?
C14 C13 H8 126.6 . . ?
N3 C14 C15 126.3(4) . . ?
N3 C14 C13 109.7(5) . . ?
C15 C14 C13 123.6(5) . . ?
C14 C15 C16 122.8(5) . . ?
C14 C15 C86 115.2(6) . . ?
C16 C15 C86 120.3(6) . . ?
C14 C15 C53 119.6(5) . . ?
C16 C15 C53 117.1(6) . . ?
N4 C16 C15 127.1(5) . . ?
N4 C16 C17 108.3(4) . . ?
C15 C16 C17 124.6(5) . . ?
C18 C17 C16 106.6(5) . . ?
C18 C17 H9 126.7 . . ?
C16 C17 H9 126.7 . . ?
C17 C18 C19 108.2(4) . . ?
C17 C18 H10 125.9 . . ?
C19 C18 H10 125.9 . . ?
N4 C19 C18 108.1(4) . . ?
N4 C19 C20 125.4(5) . . ?
C18 C19 C20 126.3(4) . . ?
C19 C20 C1 125.0(4) . . ?
C19 C20 C69 117.7(4) . . ?
C1 C20 C69 117.1(4) . . ?
C26 C21 C22 117.7(5) . . ?
C26 C21 C5 118.8(5) . . ?
C22 C21 C5 123.5(5) . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 C27 119.4(5) . . ?
C21 C22 C27 122.3(5) . . ?
C22 C23 C24 122.9(5) . . ?
C22 C23 H11 118.5 . . ?
C24 C23 H11 118.5 . . ?
O1 C24 C23 125.3(5) . . ?
O1 C24 C25 116.3(5) . . ?
C23 C24 C25 118.4(6) . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H12 120.1 . . ?
C24 C25 H12 120.1 . . ?
C25 C26 C21 123.0(5) . . ?
C25 C26 H13 118.5 . . ?
C21 C26 H13 118.5 . . ?
C28 C27 C32 119.3(5) . . ?
C28 C27 C22 120.7(4) . . ?
C32 C27 C22 119.9(5) . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 C33 122.7(5) . . ?
C29 C28 C33 117.9(5) . . ?
C30 C29 C28 122.0(5) . . ?
C30 C29 H14 119.0 . . ?
C28 C29 H14 119.0 . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 C34 120.7(5) . . ?
C29 C30 C34 120.8(6) . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 H15 118.9 . . ?
C32 C31 H15 118.9 . . ?
C31 C32 C27 118.6(5) . . ?
C31 C32 C35 117.8(5) . . ?
C27 C32 C35 123.6(5) . . ?
C28 C33 H16 109.5 . . ?
C28 C33 H17 109.5 . . ?
H16 C33 H17 109.5 . . ?
C28 C33 H18 109.5 . . ?
H16 C33 H18 109.5 . . ?
H17 C33 H18 109.5 . . ?
C30 C34 H19 109.5 . . ?
C30 C34 H20 109.5 . . ?
H19 C34 H20 109.5 . . ?
C30 C34 H21 109.5 . . ?
H19 C34 H21 109.5 . . ?
H20 C34 H21 109.5 . . ?
C32 C35 H22 109.5 . . ?
C32 C35 H23 109.5 . . ?
H22 C35 H23 109.5 . . ?
C32 C35 H24 109.5 . . ?
H22 C35 H24 109.5 . . ?
H23 C35 H24 109.5 . . ?
O1 C36 H25 109.5 . . ?
O1 C36 H26 109.5 . . ?
H25 C36 H26 109.5 . . ?
O1 C36 H27 109.5 . . ?
H25 C36 H27 109.5 . . ?
H26 C36 H27 109.5 . . ?
C42 C37 C38 118.9(4) . . ?
C42 C37 C10 119.5(4) . . ?
C38 C37 C10 121.4(4) . . ?
C39 C38 C37 117.9(5) . . ?
C39 C38 C43 119.9(5) . . ?
C37 C38 C43 122.2(4) . . ?
C40 C39 C38 122.3(5) . . ?
C40 C39 H28 118.8 . . ?
C38 C39 H28 118.8 . . ?
C39 C40 C41 119.7(5) . . ?
C39 C40 O2 107.0(7) . . ?
C41 C40 O2 133.4(7) . . ?
C39 C40 O5 131.3(6) . . ?
C41 C40 O5 108.9(6) . . ?
C42 C41 C40 118.0(5) . . ?
C42 C41 H29 121.0 . . ?
C40 C41 H29 121.0 . . ?
C41 C42 C37 123.1(5) . . ?
C41 C42 H30 118.4 . . ?
C37 C42 H30 118.4 . . ?
C44 C43 C48 118.5(5) . . ?
C44 C43 C38 121.7(6) . . ?
C48 C43 C38 119.7(4) . . ?
C43 C44 C45 118.6(6) . . ?
C43 C44 C49 121.9(5) . . ?
C45 C44 C49 119.5(5) . . ?
C46 C45 C44 123.2(6) . . ?
C46 C45 H31 118.4 . . ?
C44 C45 H31 118.4 . . ?
C45 C46 C47 117.7(6) . . ?
C45 C46 C50 121.5(6) . . ?
C47 C46 C50 120.8(7) . . ?
C46 C47 C48 122.0(7) . . ?
C46 C47 H32 119.0 . . ?
C48 C47 H32 119.0 . . ?
C47 C48 C43 119.8(5) . . ?
C47 C48 C51 118.7(6) . . ?
C43 C48 C51 121.5(5) . . ?
C44 C49 H33 109.5 . . ?
C44 C49 H34 109.5 . . ?
H33 C49 H34 109.5 . . ?
C44 C49 H35 109.5 . . ?
H33 C49 H35 109.5 . . ?
H34 C49 H35 109.5 . . ?
C46 C50 H36 109.5 . . ?
C46 C50 H37 109.5 . . ?
H36 C50 H37 109.5 . . ?
C46 C50 H38 109.5 . . ?
H36 C50 H38 109.5 . . ?
H37 C50 H38 109.5 . . ?
C48 C51 H39 109.5 . . ?
C48 C51 H40 109.5 . . ?
H39 C51 H40 109.5 . . ?
C48 C51 H41 109.5 . . ?
H39 C51 H41 109.5 . . ?
H40 C51 H41 109.5 . . ?
O2 C52 H42 109.5 . . ?
O2 C52 H43 109.5 . . ?
H42 C52 H43 109.5 . . ?
O2 C52 H44 109.5 . . ?
H42 C52 H44 109.5 . . ?
H43 C52 H44 109.5 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C15 126.1(5) . . ?
C58 C53 C15 113.6(5) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C59 123.6(6) . . ?
C55 C54 C59 116.4(6) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H45 120.0 . . ?
C54 C55 H45 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 O3 114.5(8) . . ?
C57 C56 O3 125.5(8) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H46 120.0 . . ?
C56 C57 H46 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H47 120.0 . . ?
C53 C58 H47 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C54 118.8(6) . . ?
C64 C59 C54 120.8(6) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C65 123.9(9) . . ?
C61 C60 C65 116.1(8) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H48 120.0 . . ?
C60 C61 H48 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C66 119.6(9) . . ?
C63 C62 C66 120.2(9) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H49 120.0 . . ?
C62 C63 H49 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 C67 115.8(6) . . ?
C59 C64 C67 124.0(6) . . ?
C60 C65 H50 109.5 . . ?
C60 C65 H51 109.5 . . ?
H50 C65 H51 109.5 . . ?
C60 C65 H52 109.5 . . ?
H50 C65 H52 109.5 . . ?
H51 C65 H52 109.5 . . ?
C62 C66 H53 109.5 . . ?
C62 C66 H54 109.5 . . ?
H53 C66 H54 109.5 . . ?
C62 C66 H55 109.5 . . ?
H53 C66 H55 109.5 . . ?
H54 C66 H55 109.5 . . ?
C64 C67 H56 109.5 . . ?
C64 C67 H57 109.5 . . ?
H56 C67 H57 109.5 . . ?
C64 C67 H58 109.5 . . ?
H56 C67 H58 109.5 . . ?
H57 C67 H58 109.5 . . ?
O3 C68 H59 109.5 . . ?
O3 C68 H60 109.5 . . ?
H59 C68 H60 109.5 . . ?
O3 C68 H61 109.5 . . ?
H59 C68 H61 109.5 . . ?
H60 C68 H61 109.5 . . ?
C70 C69 C74 117.6(4) . . ?
C70 C69 C20 124.1(4) . . ?
C74 C69 C20 118.2(4) . . ?
C69 C70 C71 120.0(4) . . ?
C69 C70 C75 123.0(4) . . ?
C71 C70 C75 117.0(4) . . ?
C70 C71 C72 120.8(5) . . ?
C70 C71 H62 119.6 . . ?
C72 C71 H62 119.6 . . ?
O4 C72 C73 110.1(7) . . ?
O4 C72 C71 130.2(7) . . ?
C73 C72 C71 119.2(4) . . ?
C73 C72 O7 132.0(8) . . ?
C71 C72 O7 108.7(7) . . ?
C74 C73 C72 120.1(5) . . ?
C74 C73 H63 120.0 . . ?
C72 C73 H63 120.0 . . ?
C73 C74 C69 122.3(5) . . ?
C73 C74 H64 118.8 . . ?
C69 C74 H64 118.8 . . ?
C80 C75 C76 118.9(5) . . ?
C80 C75 C70 121.1(5) . . ?
C76 C75 C70 119.8(5) . . ?
C77 C76 C75 118.9(5) . . ?
C77 C76 C81 119.0(5) . . ?
C75 C76 C81 122.0(5) . . ?
C78 C77 C76 121.2(6) . . ?
C78 C77 H65 119.4 . . ?
C76 C77 H65 119.4 . . ?
C79 C78 C77 118.6(6) . . ?
C79 C78 C82 120.6(6) . . ?
C77 C78 C82 120.8(6) . . ?
C78 C79 C80 122.5(6) . . ?
C78 C79 H66 118.8 . . ?
C80 C79 H66 118.8 . . ?
C79 C80 C75 119.9(6) . . ?
C79 C80 C83 116.6(5) . . ?
C75 C80 C83 123.5(5) . . ?
C76 C81 H67 109.5 . . ?
C76 C81 H68 109.5 . . ?
H67 C81 H68 109.5 . . ?
C76 C81 H69 109.5 . . ?
H67 C81 H69 109.5 . . ?
H68 C81 H69 109.5 . . ?
C78 C82 H70 109.5 . . ?
C78 C82 H71 109.5 . . ?
H70 C82 H71 109.5 . . ?
C78 C82 H72 109.5 . . ?
H70 C82 H72 109.5 . . ?
H71 C82 H72 109.5 . . ?
C80 C83 H73 109.5 . . ?
C80 C83 H74 109.5 . . ?
H73 C83 H74 109.5 . . ?
C80 C83 H75 109.5 . . ?
H73 C83 H75 109.5 . . ?
H74 C83 H75 109.5 . . ?
O4 C84 H76 109.5 . . ?
O4 C84 H77 109.5 . . ?
H76 C84 H77 109.5 . . ?
O4 C84 H78 109.5 . . ?
H76 C84 H78 109.5 . . ?
H77 C84 H78 109.5 . . ?
O5 C85 H79 109.5 . . ?
O5 C85 H80 109.5 . . ?
H79 C85 H80 109.5 . . ?
O5 C85 H81 109.5 . . ?
H79 C85 H81 109.5 . . ?
H80 C85 H81 109.5 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C15 112.9(7) . . ?
C91 C86 C15 126.6(7) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 C92 122.3(8) . . ?
C88 C87 C92 117.5(8) . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H82 120.0 . . ?
C87 C88 H82 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 O6 114.2(9) . . ?
C88 C89 O6 125.8(9) . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H83 120.0 . . ?
C91 C90 H83 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H84 120.0 . . ?
C86 C91 H84 120.0 . . ?
C93 C92 C97 120.0 . . ?
C93 C92 C87 118.2(7) . . ?
C97 C92 C87 120.9(7) . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C98 116.8(9) . . ?
C92 C93 C98 122.9(9) . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H85 120.0 . . ?
C95 C94 H85 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C99 120.3(10) . . ?
C94 C95 C99 119.5(10) . . ?
C95 C96 C97 120.0 . . ?
C95 C96 H86 120.0 . . ?
C97 C96 H86 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 C100 117.5(8) . . ?
C92 C97 C100 122.3(8) . . ?
C93 C98 H87 109.5 . . ?
C93 C98 H88 109.5 . . ?
H87 C98 H88 109.5 . . ?
C93 C98 H89 109.5 . . ?
H87 C98 H89 109.5 . . ?
H88 C98 H89 109.5 . . ?
C95 C99 H90 109.5 . . ?
C95 C99 H91 109.5 . . ?
H90 C99 H91 109.5 . . ?
C95 C99 H92 109.5 . . ?
H90 C99 H92 109.5 . . ?
H91 C99 H92 109.5 . . ?
C97 C100 H93 109.5 . . ?
C97 C100 H94 109.5 . . ?
H93 C100 H94 109.5 . . ?
C97 C100 H95 109.5 . . ?
H93 C100 H95 109.5 . . ?
H94 C100 H95 109.5 . . ?
O6 C101 H96 109.5 . . ?
O6 C101 H97 109.5 . . ?
H96 C101 H97 109.5 . . ?
O6 C101 H98 109.5 . . ?
H96 C101 H98 109.5 . . ?
H97 C101 H98 109.5 . . ?
O7 C102 H99 109.5 . . ?
O7 C102 H100 109.5 . . ?
H99 C102 H100 109.5 . . ?
O7 C102 H101 109.5 . . ?
H99 C102 H101 109.5 . . ?
H100 C102 H101 109.5 . . ?
Cl1 C103 Cl2 111.7(5) . . ?
Cl1 C103 H102 109.3 . . ?
Cl2 C103 H102 109.3 . . ?
Cl1 C103 H103 109.3 . . ?
Cl2 C103 H103 109.3 . . ?
H102 C103 H103 107.9 . . ?
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
Cl1 C103 1.693(8) . ?
Cl2 C103 1.756(7) . ?
O1 C24 1.353(7) . ?
O1 C36 1.414(7) . ?
O2 C40 1.395(16) . ?
O2 C52 1.478(19) . ?
O3 C56 1.397(13) . ?
O3 C68 1.426(17) . ?
O4 C72 1.372(17) . ?
O4 C84 1.400(18) . ?
O5 C85 1.415(15) . ?
O5 C40 1.418(12) . ?
O6 C89 1.393(13) . ?
O6 C101 1.43(2) . ?
O7 C102 1.40(2) . ?
O7 C72 1.409(19) . ?
N1 C1 1.355(6) . ?
N1 C4 1.360(6) . ?
N1 H1 0.8800 . ?
N2 C6 1.360(7) . ?
N2 C9 1.386(5) . ?
N3 C11 1.352(6) . ?
N3 C14 1.362(7) . ?
N3 H2 0.8800 . ?
N4 C16 1.347(7) . ?
N4 C19 1.373(5) . ?
C1 C20 1.414(7) . ?
C1 C2 1.437(7) . ?
C2 C3 1.335(7) . ?
C2 H3 0.9500 . ?
C3 C4 1.445(6) . ?
C3 H4 0.9500 . ?
C4 C5 1.410(7) . ?
C5 C6 1.410(6) . ?
C5 C21 1.483(7) . ?
C6 C7 1.423(7) . ?
C7 C8 1.366(8) . ?
C7 H5 0.9500 . ?
C8 C9 1.407(8) . ?
C8 H6 0.9500 . ?
C9 C10 1.396(7) . ?
C10 C11 1.395(7) . ?
C10 C37 1.506(6) . ?
C11 C12 1.463(7) . ?
C12 C13 1.348(8) . ?
C12 H7 0.9500 . ?
C13 C14 1.448(7) . ?
C13 H8 0.9500 . ?
C14 C15 1.417(8) . ?
C15 C16 1.427(6) . ?
C15 C86 1.436(9) . ?
C15 C53 1.563(9) . ?
C16 C17 1.437(7) . ?
C17 C18 1.359(7) . ?
C17 H9 0.9500 . ?
C18 C19 1.407(8) . ?
C18 H10 0.9500 . ?
C19 C20 1.413(7) . ?
C20 C69 1.497(6) . ?
C21 C26 1.404(7) . ?
C21 C22 1.425(7) . ?
C22 C23 1.390(7) . ?
C22 C27 1.491(7) . ?
C23 C24 1.393(7) . ?
C23 H11 0.9500 . ?
C24 C25 1.394(7) . ?
C25 C26 1.364(8) . ?
C25 H12 0.9500 . ?
C26 H13 0.9500 . ?
C27 C28 1.387(7) . ?
C27 C32 1.415(7) . ?
C28 C29 1.402(8) . ?
C28 C33 1.497(7) . ?
C29 C30 1.370(7) . ?
C29 H14 0.9500 . ?
C30 C31 1.368(8) . ?
C30 C34 1.513(8) . ?
C31 C32 1.403(8) . ?
C31 H15 0.9500 . ?
C32 C35 1.512(8) . ?
C33 H16 0.9800 . ?
C33 H17 0.9800 . ?
C33 H18 0.9800 . ?
C34 H19 0.9800 . ?
C34 H20 0.9800 . ?
C34 H21 0.9800 . ?
C35 H22 0.9800 . ?
C35 H23 0.9800 . ?
C35 H24 0.9800 . ?
C36 H25 0.9800 . ?
C36 H26 0.9800 . ?
C36 H27 0.9800 . ?
C37 C42 1.379(7) . ?
C37 C38 1.406(7) . ?
C38 C39 1.390(6) . ?
C38 C43 1.497(7) . ?
C39 C40 1.381(8) . ?
C39 H28 0.9500 . ?
C40 C41 1.393(8) . ?
C41 C42 1.378(7) . ?
C41 H29 0.9500 . ?
C42 H30 0.9500 . ?
C43 C44 1.390(7) . ?
C43 C48 1.418(8) . ?
C44 C45 1.415(8) . ?
C44 C49 1.494(9) . ?
C45 C46 1.357(9) . ?
C45 H31 0.9500 . ?
C46 C47 1.381(9) . ?
C46 C50 1.527(8) . ?
C47 C48 1.388(8) . ?
C47 H32 0.9500 . ?
C48 C51 1.490(8) . ?
C49 H33 0.9800 . ?
C49 H34 0.9800 . ?
C49 H35 0.9800 . ?
C50 H36 0.9800 . ?
C50 H37 0.9800 . ?
C50 H38 0.9800 . ?
C51 H39 0.9800 . ?
C51 H40 0.9800 . ?
C51 H41 0.9800 . ?
C52 H42 0.9800 . ?
C52 H43 0.9800 . ?
C52 H44 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 C59 1.518(8) . ?
C55 C56 1.3900 . ?
C55 H45 0.9500 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 H46 0.9500 . ?
C58 H47 0.9500 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 C65 1.489(17) . ?
C61 C62 1.3900 . ?
C61 H48 0.9500 . ?
C62 C63 1.3900 . ?
C62 C66 1.523(12) . ?
C63 C64 1.3900 . ?
C63 H49 0.9500 . ?
C64 C67 1.535(16) . ?
C65 H50 0.9800 . ?
C65 H51 0.9800 . ?
C65 H52 0.9800 . ?
C66 H53 0.9800 . ?
C66 H54 0.9800 . ?
C66 H55 0.9800 . ?
C67 H56 0.9800 . ?
C67 H57 0.9800 . ?
C67 H58 0.9800 . ?
C68 H59 0.9800 . ?
C68 H60 0.9800 . ?
C68 H61 0.9800 . ?
C69 C70 1.394(6) . ?
C69 C74 1.408(7) . ?
C70 C71 1.398(6) . ?
C70 C75 1.495(7) . ?
C71 C72 1.399(7) . ?
C71 H62 0.9500 . ?
C72 C73 1.380(7) . ?
C73 C74 1.367(6) . ?
C73 H63 0.9500 . ?
C74 H64 0.9500 . ?
C75 C80 1.393(7) . ?
C75 C76 1.417(7) . ?
C76 C77 1.410(7) . ?
C76 C81 1.488(8) . ?
C77 C78 1.387(9) . ?
C77 H65 0.9500 . ?
C78 C79 1.363(9) . ?
C78 C82 1.527(8) . ?
C79 C80 1.388(8) . ?
C79 H66 0.9500 . ?
C80 C83 1.503(8) . ?
C81 H67 0.9800 . ?
C81 H68 0.9800 . ?
C81 H69 0.9800 . ?
C82 H70 0.9800 . ?
C82 H71 0.9800 . ?
C82 H72 0.9800 . ?
C83 H73 0.9800 . ?
C83 H74 0.9800 . ?
C83 H75 0.9800 . ?
C84 H76 0.9800 . ?
C84 H77 0.9800 . ?
C84 H78 0.9800 . ?
C85 H79 0.9800 . ?
C85 H80 0.9800 . ?
C85 H81 0.9800 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C87 C92 1.526(10) . ?
C88 C89 1.3900 . ?
C88 H82 0.9500 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C90 H83 0.9500 . ?
C91 H84 0.9500 . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C93 C98 1.53(2) . ?
C94 C95 1.3900 . ?
C94 H85 0.9500 . ?
C95 C96 1.3900 . ?
C95 C99 1.491(16) . ?
C96 C97 1.3900 . ?
C96 H86 0.9500 . ?
C97 C100 1.513(19) . ?
C98 H87 0.9800 . ?
C98 H88 0.9800 . ?
C98 H89 0.9800 . ?
C99 H90 0.9800 . ?
C99 H91 0.9800 . ?
C99 H92 0.9800 . ?
C100 H93 0.9800 . ?
C100 H94 0.9800 . ?
C100 H95 0.9800 . ?
C101 H96 0.9800 . ?
C101 H97 0.9800 . ?
C101 H98 0.9800 . ?
C102 H99 0.9800 . ?
C102 H100 0.9800 . ?
C102 H101 0.9800 . ?
C103 H102 0.9900 . ?
C103 H103 0.9900 . ?
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
C4 N1 C1 C20 -178.0(4) . . . . ?
C4 N1 C1 C2 -2.2(5) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
C20 C1 C2 C3 177.3(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 N1 C4 C5 -176.0(4) . . . . ?
C1 N1 C4 C3 2.3(5) . . . . ?
C2 C3 C4 N1 -1.5(5) . . . . ?
C2 C3 C4 C5 176.8(4) . . . . ?
N1 C4 C5 C6 -8.6(8) . . . . ?
C3 C4 C5 C6 173.3(5) . . . . ?
N1 C4 C5 C21 177.3(4) . . . . ?
C3 C4 C5 C21 -0.8(7) . . . . ?
C9 N2 C6 C5 -178.2(5) . . . . ?
C9 N2 C6 C7 -0.5(5) . . . . ?
C4 C5 C6 N2 4.4(8) . . . . ?
C21 C5 C6 N2 178.6(4) . . . . ?
C4 C5 C6 C7 -173.0(5) . . . . ?
C21 C5 C6 C7 1.2(8) . . . . ?
N2 C6 C7 C8 1.6(6) . . . . ?
C5 C6 C7 C8 179.4(5) . . . . ?
C6 C7 C8 C9 -2.0(6) . . . . ?
C6 N2 C9 C10 173.2(5) . . . . ?
C6 N2 C9 C8 -0.8(5) . . . . ?
C7 C8 C9 N2 1.8(6) . . . . ?
C7 C8 C9 C10 -172.2(5) . . . . ?
N2 C9 C10 C11 -11.0(8) . . . . ?
C8 C9 C10 C11 161.9(5) . . . . ?
N2 C9 C10 C37 174.5(4) . . . . ?
C8 C9 C10 C37 -12.6(8) . . . . ?
C14 N3 C11 C10 179.7(5) . . . . ?
C14 N3 C11 C12 -2.4(6) . . . . ?
C9 C10 C11 N3 14.0(9) . . . . ?
C37 C10 C11 N3 -171.6(5) . . . . ?
C9 C10 C11 C12 -163.7(5) . . . . ?
C37 C10 C11 C12 10.7(8) . . . . ?
N3 C11 C12 C13 1.6(7) . . . . ?
C10 C11 C12 C13 179.7(5) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C11 N3 C14 C15 -170.8(5) . . . . ?
C11 N3 C14 C13 2.3(6) . . . . ?
C12 C13 C14 N3 -1.3(7) . . . . ?
C12 C13 C14 C15 172.1(6) . . . . ?
N3 C14 C15 C16 -12.8(9) . . . . ?
C13 C14 C15 C16 174.9(6) . . . . ?
N3 C14 C15 C86 -177.8(7) . . . . ?
C13 C14 C15 C86 10.0(10) . . . . ?
N3 C14 C15 C53 159.0(6) . . . . ?
C13 C14 C15 C53 -13.3(9) . . . . ?
C19 N4 C16 C15 179.2(5) . . . . ?
C19 N4 C16 C17 -0.4(6) . . . . ?
C14 C15 C16 N4 3.4(9) . . . . ?
C86 C15 C16 N4 167.6(7) . . . . ?
C53 C15 C16 N4 -168.6(6) . . . . ?
C14 C15 C16 C17 -177.0(5) . . . . ?
C86 C15 C16 C17 -12.8(10) . . . . ?
C53 C15 C16 C17 10.9(8) . . . . ?
N4 C16 C17 C18 0.2(6) . . . . ?
C15 C16 C17 C18 -179.4(5) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C16 N4 C19 C18 0.3(6) . . . . ?
C16 N4 C19 C20 175.8(5) . . . . ?
C17 C18 C19 N4 -0.2(6) . . . . ?
C17 C18 C19 C20 -175.6(5) . . . . ?
N4 C19 C20 C1 -3.7(8) . . . . ?
C18 C19 C20 C1 170.9(5) . . . . ?
N4 C19 C20 C69 -177.9(4) . . . . ?
C18 C19 C20 C69 -3.3(7) . . . . ?
N1 C1 C20 C19 12.4(8) . . . . ?
C2 C1 C20 C19 -162.9(5) . . . . ?
N1 C1 C20 C69 -173.4(4) . . . . ?
C2 C1 C20 C69 11.3(7) . . . . ?
C4 C5 C21 C26 68.2(6) . . . . ?
C6 C5 C21 C26 -106.3(5) . . . . ?
C4 C5 C21 C22 -111.6(5) . . . . ?
C6 C5 C21 C22 73.9(6) . . . . ?
C26 C21 C22 C23 0.4(6) . . . . ?
C5 C21 C22 C23 -179.8(4) . . . . ?
C26 C21 C22 C27 -178.4(4) . . . . ?
C5 C21 C22 C27 1.4(6) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C27 C22 C23 C24 178.9(4) . . . . ?
C36 O1 C24 C23 -6.4(7) . . . . ?
C36 O1 C24 C25 174.5(4) . . . . ?
C22 C23 C24 O1 -179.3(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
O1 C24 C25 C26 179.2(4) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C22 C21 C26 C25 -0.6(7) . . . . ?
C5 C21 C26 C25 179.5(4) . . . . ?
C23 C22 C27 C28 -107.2(6) . . . . ?
C21 C22 C27 C28 71.6(6) . . . . ?
C23 C22 C27 C32 71.3(6) . . . . ?
C21 C22 C27 C32 -109.9(6) . . . . ?
C32 C27 C28 C29 2.7(8) . . . . ?
C22 C27 C28 C29 -178.8(5) . . . . ?
C32 C27 C28 C33 -174.8(5) . . . . ?
C22 C27 C28 C33 3.7(8) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C33 C28 C29 C30 176.1(5) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C28 C29 C30 C34 -179.6(6) . . . . ?
C29 C30 C31 C32 -0.3(10) . . . . ?
C34 C30 C31 C32 179.6(6) . . . . ?
C30 C31 C32 C27 1.5(9) . . . . ?
C30 C31 C32 C35 -177.9(6) . . . . ?
C28 C27 C32 C31 -2.7(8) . . . . ?
C22 C27 C32 C31 178.8(6) . . . . ?
C28 C27 C32 C35 176.7(6) . . . . ?
C22 C27 C32 C35 -1.8(9) . . . . ?
C11 C10 C37 C42 -90.6(7) . . . . ?
C9 C10 C37 C42 84.3(6) . . . . ?
C11 C10 C37 C38 92.2(6) . . . . ?
C9 C10 C37 C38 -93.0(7) . . . . ?
C42 C37 C38 C39 0.8(8) . . . . ?
C10 C37 C38 C39 178.0(5) . . . . ?
C42 C37 C38 C43 178.6(5) . . . . ?
C10 C37 C38 C43 -4.2(8) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C43 C38 C39 C40 -177.9(5) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C38 C39 C40 O2 -178.6(8) . . . . ?
C38 C39 C40 O5 175.1(8) . . . . ?
C52 O2 C40 C39 -176.5(10) . . . . ?
C52 O2 C40 C41 5.1(18) . . . . ?
C85 O5 C40 C39 5.3(15) . . . . ?
C85 O5 C40 C41 -179.4(9) . . . . ?
C39 C40 C41 C42 -0.9(9) . . . . ?
O2 C40 C41 C42 177.3(11) . . . . ?
O5 C40 C41 C42 -176.9(7) . . . . ?
C40 C41 C42 C37 1.8(9) . . . . ?
C38 C37 C42 C41 -1.7(9) . . . . ?
C10 C37 C42 C41 -179.0(6) . . . . ?
C39 C38 C43 C44 -94.5(6) . . . . ?
C37 C38 C43 C44 87.8(6) . . . . ?
C39 C38 C43 C48 82.7(6) . . . . ?
C37 C38 C43 C48 -95.1(6) . . . . ?
C48 C43 C44 C45 6.0(7) . . . . ?
C38 C43 C44 C45 -176.9(4) . . . . ?
C48 C43 C44 C49 -173.7(4) . . . . ?
C38 C43 C44 C49 3.4(7) . . . . ?
C43 C44 C45 C46 -2.6(8) . . . . ?
C49 C44 C45 C46 177.1(5) . . . . ?
C44 C45 C46 C47 -2.2(8) . . . . ?
C44 C45 C46 C50 179.8(5) . . . . ?
C45 C46 C47 C48 3.7(8) . . . . ?
C50 C46 C47 C48 -178.4(5) . . . . ?
C46 C47 C48 C43 -0.2(8) . . . . ?
C46 C47 C48 C51 -178.2(5) . . . . ?
C44 C43 C48 C47 -4.7(7) . . . . ?
C38 C43 C48 C47 178.1(4) . . . . ?
C44 C43 C48 C51 173.3(4) . . . . ?
C38 C43 C48 C51 -3.9(7) . . . . ?
C14 C15 C53 C54 -102.4(6) . . . . ?
C16 C15 C53 C54 69.9(7) . . . . ?
C14 C15 C53 C58 71.7(7) . . . . ?
C16 C15 C53 C58 -116.0(6) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C15 C53 C54 C55 173.8(8) . . . . ?
C58 C53 C54 C59 179.2(8) . . . . ?
C15 C53 C54 C59 -7.0(8) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C59 C54 C55 C56 -179.3(7) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 O3 179.1(8) . . . . ?
C68 O3 C56 C55 175.9(11) . . . . ?
C68 O3 C56 C57 -5.1(14) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
O3 C56 C57 C58 -178.9(9) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C15 C53 C58 C57 -174.5(7) . . . . ?
C53 C54 C59 C60 70.5(8) . . . . ?
C55 C54 C59 C60 -110.3(7) . . . . ?
C53 C54 C59 C64 -102.1(7) . . . . ?
C55 C54 C59 C64 77.1(8) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C54 C59 C60 C61 -172.7(9) . . . . ?
C64 C59 C60 C65 -177.2(14) . . . . ?
C54 C59 C60 C65 10.1(14) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C65 C60 C61 C62 177.4(13) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 C66 176.1(12) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C66 C62 C63 C64 -176.0(13) . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C62 C63 C64 C67 -175.9(10) . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C54 C59 C64 C63 172.6(9) . . . . ?
C60 C59 C64 C67 175.6(11) . . . . ?
C54 C59 C64 C67 -11.9(12) . . . . ?
C19 C20 C69 C70 -110.2(6) . . . . ?
C1 C20 C69 C70 75.1(7) . . . . ?
C19 C20 C69 C74 71.3(7) . . . . ?
C1 C20 C69 C74 -103.4(6) . . . . ?
C74 C69 C70 C71 -1.6(8) . . . . ?
C20 C69 C70 C71 179.9(5) . . . . ?
C74 C69 C70 C75 177.3(5) . . . . ?
C20 C69 C70 C75 -1.2(8) . . . . ?
C69 C70 C71 C72 1.7(8) . . . . ?
C75 C70 C71 C72 -177.2(5) . . . . ?
C84 O4 C72 C73 177.9(11) . . . . ?
C84 O4 C72 C71 -10.4(18) . . . . ?
C70 C71 C72 O4 -172.0(10) . . . . ?
C70 C71 C72 C73 -1.0(8) . . . . ?
C70 C71 C72 O7 175.5(10) . . . . ?
C102 O7 C72 C73 17(2) . . . . ?
C102 O7 C72 C71 -159.0(13) . . . . ?
O4 C72 C73 C74 172.8(9) . . . . ?
C71 C72 C73 C74 0.2(9) . . . . ?
O7 C72 C73 C74 -175.3(13) . . . . ?
C72 C73 C74 C69 -0.1(9) . . . . ?
C70 C69 C74 C73 0.9(8) . . . . ?
C20 C69 C74 C73 179.4(5) . . . . ?
C69 C70 C75 C80 -106.5(6) . . . . ?
C71 C70 C75 C80 72.5(6) . . . . ?
C69 C70 C75 C76 78.6(7) . . . . ?
C71 C70 C75 C76 -102.5(5) . . . . ?
C80 C75 C76 C77 2.1(7) . . . . ?
C70 C75 C76 C77 177.2(4) . . . . ?
C80 C75 C76 C81 -175.9(4) . . . . ?
C70 C75 C76 C81 -0.8(7) . . . . ?
C75 C76 C77 C78 -0.7(8) . . . . ?
C81 C76 C77 C78 177.4(5) . . . . ?
C76 C77 C78 C79 -0.9(8) . . . . ?
C76 C77 C78 C82 -178.2(5) . . . . ?
C77 C78 C79 C80 1.1(8) . . . . ?
C82 C78 C79 C80 178.4(5) . . . . ?
C78 C79 C80 C75 0.4(8) . . . . ?
C78 C79 C80 C83 -178.1(5) . . . . ?
C76 C75 C80 C79 -2.0(7) . . . . ?
C70 C75 C80 C79 -177.0(5) . . . . ?
C76 C75 C80 C83 176.4(4) . . . . ?
C70 C75 C80 C83 1.4(7) . . . . ?
C14 C15 C86 C87 -107.1(7) . . . . ?
C16 C15 C86 C87 87.5(8) . . . . ?
C14 C15 C86 C91 65.2(9) . . . . ?
C16 C15 C86 C91 -100.1(8) . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C15 C86 C87 C88 172.9(9) . . . . ?
C91 C86 C87 C92 175.0(9) . . . . ?
C15 C86 C87 C92 -12.1(9) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C92 C87 C88 C89 -175.2(9) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C88 C89 O6 -178.9(10) . . . . ?
C101 O6 C89 C90 -161.5(11) . . . . ?
C101 O6 C89 C88 17.4(15) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
O6 C89 C90 C91 179.0(9) . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C15 C86 C91 C90 -171.9(10) . . . . ?
C86 C87 C92 C93 70.8(10) . . . . ?
C88 C87 C92 C93 -114.1(8) . . . . ?
C86 C87 C92 C97 -98.4(9) . . . . ?
C88 C87 C92 C97 76.8(10) . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C87 C92 C93 C94 -169.3(11) . . . . ?
C97 C92 C93 C98 -173.0(15) . . . . ?
C87 C92 C93 C98 17.7(16) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C98 C93 C94 C95 173.5(15) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C94 C95 C99 175.2(16) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C99 C95 C96 C97 -175.1(16) . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C95 C96 C97 C100 -174.1(13) . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C87 C92 C97 C96 169.0(12) . . . . ?
C93 C92 C97 C100 173.8(14) . . . . ?
C87 C92 C97 C100 -17.2(14) . . . . ?
