#------------------------------------------------------------------------------
#$Date: 2020-02-22 01:43:33 +0200 (Sat, 22 Feb 2020) $
#$Revision: 248382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134229.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_4134229
loop_
_publ_author_name
'Urieta-Mora, Javier'
'Krug, Marcel'
'Alex, Wiebke'
'Perles, Josefina'
'Fernandez, Israel'
'Molina-Ontoria, Agustín'
'Guldi, Dirk M.'
'Martín, Nazario'
_publ_section_title
;
 Homo and Hetero Molecular 3D Nanographenes Employing a Cyclooctatetraene
 Scaffold.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10203
_journal_year                    2019
_chemical_formula_sum            'C246 H215 Cl O7'
_chemical_formula_weight         3318.62
_chemical_name_common            JU907_150K
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.4289(7)
_cell_length_b                   27.4149(6)
_cell_length_c                   23.4214(4)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.2130
_cell_measurement_theta_min      2.4645
_cell_volume                     22106.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            273236
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.175
_refine_diff_density_max         3.200
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         20252
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.1848
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.4000P)²+8.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5029
_refine_ls_wR_factor_ref         0.5767
_reflns_number_gt                13686
_reflns_number_total             20252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10203_si_002.cif
_cod_data_source_block           1_02661AgustinMolina
_cod_database_code               4134229
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.54179(13) 0.30917(17) 0.7586(2) 0.0230(10) Uani d . . . 1 . .
C C2 0.51489(13) 0.27128(17) 0.7697(2) 0.0230(10) Uani d . . . 1 . .
C C3 0.49055(14) 0.27289(18) 0.8157(2) 0.0269(11) Uani d . . . 1 . .
H H3 0.4741 0.2458 0.8233 0.032 Uiso calc U . R 1 . .
C C4 0.48923(14) 0.31287(18) 0.8514(2) 0.0274(11) Uani d . . . 1 . .
C C5 0.51305(14) 0.35377(17) 0.8386(2) 0.0242(10) Uani d . . . 1 . .
C C6 0.54214(13) 0.35053(16) 0.7957(2) 0.0239(10) Uani d . . . 1 . .
C C7 0.46422(15) 0.31407(18) 0.9014(2) 0.0304(12) Uani d . . . 1 . .
C C8 0.44876(17) 0.2710(2) 0.9243(3) 0.0388(13) Uani d . . . 1 . .
H H8 0.4545 0.2408 0.9063 0.047 Uiso calc U . R 1 . .
C C9 0.42534(19) 0.2711(2) 0.9722(3) 0.0428(15) Uani d . . . 1 . .
C C10 0.41455(18) 0.3165(2) 0.9946(3) 0.0409(14) Uani d . . . 1 . .
H H10 0.3972 0.3174 1.0262 0.049 Uiso calc U . R 1 . .
C C11 0.42812(16) 0.36032(19) 0.9725(2) 0.0330(12) Uani d . . . 1 . .
C C12 0.45575(15) 0.35874(19) 0.9282(2) 0.0295(11) Uani d . . . 1 . .
C C13 0.50621(14) 0.39896(17) 0.8687(2) 0.0261(11) Uani d . . . 1 . .
C C14 0.47614(13) 0.40203(17) 0.9098(2) 0.0261(11) Uani d . . . 1 . .
C C15 0.46696(14) 0.44772(18) 0.9351(2) 0.0265(11) Uani d . . . 1 . .
C C16 0.48735(14) 0.49019(17) 0.9186(2) 0.0259(11) Uani d . . . 1 . .
C C17 0.51818(14) 0.48622(17) 0.8791(2) 0.0260(11) Uani d . . . 1 . .
C C18 0.52755(14) 0.44078(17) 0.8541(2) 0.0254(11) Uani d . . . 1 . .
C C19 0.56970(14) 0.39119(17) 0.7904(2) 0.0242(10) Uani d . . . 1 . .
C C20 0.55994(14) 0.43675(17) 0.8153(2) 0.0245(10) Uani d . . . 1 . .
C C21 0.58340(14) 0.47741(17) 0.8041(2) 0.0259(11) Uani d . . . 1 . .
C C22 0.61903(15) 0.47128(18) 0.7759(2) 0.0286(11) Uani d . . . 1 . .
H H22 0.6352 0.4988 0.7694 0.034 Uiso calc U . R 1 . .
C C23 0.63114(15) 0.42561(18) 0.7571(2) 0.0291(11) Uani d . . . 1 . .
C C24 0.60559(14) 0.38696(17) 0.7627(2) 0.0258(10) Uani d . . . 1 . .
H H24 0.6127 0.3563 0.747 0.031 Uiso calc U . R 1 . .
C C25 0.41472(15) 0.40817(19) 0.9926(2) 0.0326(12) Uani d . . . 1 . .
C C26 0.38126(16) 0.4130(2) 1.0257(2) 0.0366(13) Uani d . . . 1 . .
H H26 0.3679 0.3844 1.0375 0.044 Uiso calc U . R 1 . .
C C27 0.36704(16) 0.4581(2) 1.0417(2) 0.0356(12) Uani d . . . 1 . .
C C28 0.38839(16) 0.4992(2) 1.0275(2) 0.0357(13) Uani d . . . 1 . .
H H28 0.3798 0.5301 1.0409 0.043 Uiso calc U . R 1 . .
C C29 0.42216(15) 0.4971(2) 0.9943(2) 0.0316(12) Uani d . . . 1 . .
C C30 0.43523(14) 0.45096(19) 0.9749(2) 0.0286(11) Uani d . . . 1 . .
C C31 0.47572(15) 0.53706(18) 0.9400(2) 0.0280(11) Uani d . . . 1 . .
C C32 0.44320(15) 0.54094(18) 0.9772(2) 0.0306(12) Uani d . . . 1 . .
C C33 0.43112(16) 0.58740(19) 0.9945(2) 0.0341(12) Uani d . . . 1 . .
H H33 0.4094 0.5899 1.0193 0.041 Uiso calc U . R 1 . .
C C34 0.44913(17) 0.6292(2) 0.9774(3) 0.0373(13) Uani d . . . 1 . .
C C35 0.48140(16) 0.62540(19) 0.9419(2) 0.0342(12) Uani d . . . 1 . .
H H35 0.4948 0.6542 0.9308 0.041 Uiso calc U . R 1 . .
C C36 0.49459(15) 0.57966(18) 0.9220(2) 0.0306(12) Uani d . . . 1 . .
C C37 0.53867(14) 0.52976(17) 0.8608(2) 0.0266(11) Uani d . . . 1 . .
C C38 0.52656(15) 0.57611(18) 0.8805(2) 0.0298(11) Uani d . . . 1 . .
C C39 0.54385(16) 0.61726(19) 0.8563(2) 0.0343(12) Uani d . . . 1 . .
H H39 0.5355 0.6487 0.8683 0.041 Uiso calc U . R 1 . .
C C40 0.57321(16) 0.61383(18) 0.8148(2) 0.0331(12) Uani d . . . 1 . .
C C41 0.58527(16) 0.56794(19) 0.7990(2) 0.0327(12) Uani d . . . 1 . .
H H41 0.6053 0.5651 0.7714 0.039 Uiso calc U . R 1 . .
C C42 0.56946(15) 0.52566(17) 0.8217(2) 0.0268(11) Uani d . . . 1 . .
C C43 0.4141(2) 0.2220(2) 1.0012(3) 0.0523(18) Uani d . . . 1 . .
C C44 0.4483(3) 0.2059(3) 1.0374(4) 0.083(3) Uani d . . . 1 . .
H H44A 0.4559 0.2324 1.0631 0.124 Uiso calc U . R 1 . .
H H44B 0.4703 0.1975 1.0126 0.124 Uiso calc U . R 1 . .
H H44C 0.441 0.1772 1.06 0.124 Uiso calc U . R 1 . .
C C45 0.3786(3) 0.2268(3) 1.0382(4) 0.089(3) Uani d . . . 1 . .
H H45A 0.3699 0.1943 1.0502 0.133 Uiso calc U . R 1 . .
H H45B 0.3578 0.2427 1.0164 0.133 Uiso calc U . R 1 . .
H H45C 0.3848 0.2464 1.0719 0.133 Uiso calc U . R 1 . .
C C46 0.4064(3) 0.1836(3) 0.9566(4) 0.070(2) Uani d . . . 1 . .
H H46A 0.4305 0.1761 0.9362 0.105 Uiso calc U . R 1 . .
H H46B 0.3869 0.1956 0.9296 0.105 Uiso calc U . R 1 . .
H H46C 0.3967 0.1539 0.9752 0.105 Uiso calc U . R 1 . .
C C47 0.32683(16) 0.4616(2) 1.0709(3) 0.0414(14) Uani d . . . 1 . .
C C48 0.29601(18) 0.4431(3) 1.0285(3) 0.0588(19) Uani d . . . 1 . .
H H48A 0.2704 0.4439 1.0466 0.088 Uiso calc U . R 1 . .
H H48B 0.3022 0.4095 1.0173 0.088 Uiso calc U . R 1 . .
H H48C 0.2959 0.464 0.9946 0.088 Uiso calc U . R 1 . .
C C49 0.32519(18) 0.4309(3) 1.1238(3) 0.0491(16) Uani d . . . 1 . .
H H49A 0.3257 0.3963 1.1132 0.074 Uiso calc U . R 1 . .
H H49B 0.3012 0.438 1.1447 0.074 Uiso calc U . R 1 . .
H H49C 0.3476 0.4383 1.1481 0.074 Uiso calc U . R 1 . .
C C50 0.31688(19) 0.5143(2) 1.0882(3) 0.0509(16) Uani d . . . 1 . .
H H50A 0.2925 0.5146 1.1099 0.076 Uiso calc U . R 1 . .
H H50B 0.314 0.5344 1.0538 0.076 Uiso calc U . R 1 . .
H H50C 0.3378 0.5276 1.1119 0.076 Uiso calc U . R 1 . .
C C51 0.43193(18) 0.6796(2) 0.9937(3) 0.0443(15) Uani d . . . 1 . .
C C52 0.4159(3) 0.6795(3) 1.0528(3) 0.068(2) Uani d . . . 1 . .
H H52A 0.4367 0.6722 1.08 0.101 Uiso calc U . R 1 . .
H H52B 0.3955 0.6547 1.0558 0.101 Uiso calc U . R 1 . .
H H52C 0.4049 0.7117 1.0614 0.101 Uiso calc U . R 1 . .
C C53 0.3987(3) 0.6904(3) 0.9526(4) 0.067(2) Uani d . . . 1 . .
H H53A 0.3787 0.6651 0.9562 0.101 Uiso calc U . R 1 . .
H H53B 0.4086 0.6909 0.9134 0.101 Uiso calc U . R 1 . .
H H53C 0.3873 0.7223 0.9618 0.101 Uiso calc U . R 1 . .
C C54 0.4620(3) 0.7198(3) 0.9873(5) 0.081(3) Uani d . . . 1 . .
H H54A 0.4501 0.7513 0.9968 0.121 Uiso calc U . R 1 . .
H H54B 0.4714 0.7206 0.9479 0.121 Uiso calc U . R 1 . .
H H54C 0.4838 0.7136 1.0132 0.121 Uiso calc U . R 1 . .
C C55 0.58876(18) 0.6604(2) 0.7859(3) 0.0405(14) Uani d . . . 1 . .
C C56 0.5972(2) 0.6997(2) 0.8300(3) 0.0495(16) Uani d . . . 1 . .
H H56A 0.5741 0.7046 0.854 0.074 Uiso calc U . R 1 . .
H H56B 0.6037 0.7302 0.8106 0.074 Uiso calc U . R 1 . .
H H56C 0.619 0.6895 0.854 0.074 Uiso calc U . R 1 . .
C C57 0.5566(2) 0.6782(2) 0.7442(3) 0.0520(17) Uani d . . . 1 . .
H H57A 0.5505 0.6522 0.717 0.078 Uiso calc U . R 1 . .
H H57B 0.5658 0.707 0.7235 0.078 Uiso calc U . R 1 . .
H H57C 0.5332 0.6866 0.7659 0.078 Uiso calc U . R 1 . .
C C58 0.6257(2) 0.6509(2) 0.7520(3) 0.0517(16) Uani d . . . 1 . .
H H58A 0.6455 0.6369 0.7772 0.078 Uiso calc U . R 1 . .
H H58B 0.6353 0.6817 0.7361 0.078 Uiso calc U . R 1 . .
H H58C 0.6201 0.6281 0.7209 0.078 Uiso calc U . R 1 . .
C C59 0.67066(15) 0.41859(18) 0.7283(2) 0.0324(12) Uani d . . . 1 . .
C C60 0.7000(2) 0.4574(4) 0.7457(5) 0.087(3) Uani d . . . 1 . .
H H60A 0.7229 0.4552 0.7211 0.13 Uiso calc U . R 1 . .
H H60B 0.7077 0.4522 0.7855 0.13 Uiso calc U . R 1 . .
H H60C 0.6882 0.4898 0.7418 0.13 Uiso calc U . R 1 . .
C C61 0.6879(2) 0.3691(3) 0.7434(5) 0.085(3) Uani d . . . 1 . .
H H61A 0.6711 0.3432 0.7286 0.127 Uiso calc U . R 1 . .
H H61B 0.69 0.3661 0.785 0.127 Uiso calc U . R 1 . .
H H61C 0.7138 0.3662 0.7263 0.127 Uiso calc U . R 1 . .
C C62 0.6655(2) 0.4198(4) 0.6646(3) 0.082(3) Uani d . . . 1 . .
H H62A 0.6585 0.4529 0.6526 0.124 Uiso calc U . R 1 . .
H H62B 0.6448 0.3971 0.6536 0.124 Uiso calc U . R 1 . .
H H62C 0.6898 0.4101 0.6461 0.124 Uiso calc U . R 1 . .
C C63 0.56894(13) 0.29952(16) 0.7097(2) 0.0218(10) Uani d . . . 1 . .
C C64 0.59721(14) 0.26355(16) 0.7227(2) 0.0229(10) Uani d . . . 1 . .
C C65 0.62714(13) 0.25536(17) 0.6857(2) 0.0239(10) Uani d . . . 1 . .
H H65 0.6458 0.231 0.6947 0.029 Uiso calc U . R 1 . .
C C66 0.63122(14) 0.28148(17) 0.6353(2) 0.0254(11) Uani d . . . 1 . .
C C67 0.60027(13) 0.31184(16) 0.6176(2) 0.0218(10) Uani d . . . 1 . .
C C68 0.56802(13) 0.32084(16) 0.6551(2) 0.0224(10) Uani d . . . 1 . .
C C69 0.66699(14) 0.27818(18) 0.6022(2) 0.0281(11) Uani d . . . 1 . .
C C70 0.70040(15) 0.2557(2) 0.6254(2) 0.0350(12) Uani d . . . 1 . .
H H70 0.699 0.241 0.6621 0.042 Uiso calc U . R 1 . .
C C71 0.73527(17) 0.2546(2) 0.5955(3) 0.0417(14) Uani d . . . 1 . .
C C72 0.73634(17) 0.2753(2) 0.5429(3) 0.0431(15) Uani d . . . 1 . .
H H72 0.7602 0.2749 0.5225 0.052 Uiso calc U . R 1 . .
C C73 0.70394(15) 0.2974(2) 0.5170(2) 0.0341(12) Uani d . . . 1 . .
C C74 0.66896(14) 0.30030(18) 0.5483(2) 0.0269(11) Uani d . . . 1 . .
C C75 0.60227(13) 0.33269(16) 0.5611(2) 0.0219(10) Uani d . . . 1 . .
C C76 0.63547(14) 0.32552(17) 0.5265(2) 0.0249(10) Uani d . . . 1 . .
C C77 0.63700(15) 0.34542(18) 0.4703(2) 0.0282(11) Uani d . . . 1 . .
C C78 0.60422(15) 0.37015(18) 0.4484(2) 0.0298(11) Uani d . . . 1 . .
C C79 0.57116(14) 0.37719(18) 0.4828(2) 0.0256(11) Uani d . . . 1 . .
C C80 0.56996(13) 0.35904(16) 0.5393(2) 0.0232(10) Uani d . . . 1 . .
C C81 0.53641(13) 0.35074(16) 0.6330(2) 0.0230(10) Uani d . . . 1 . .
C C82 0.53710(14) 0.36863(17) 0.5756(2) 0.0249(11) Uani d . . . 1 . .
C C83 0.50584(15) 0.39546(18) 0.5546(2) 0.0279(11) Uani d . . . 1 . .
C C84 0.47430(14) 0.40683(19) 0.5908(2) 0.0303(11) Uani d . . . 1 . .
H H84 0.4536 0.4264 0.5767 0.036 Uiso calc U . R 1 . .
C C85 0.47306(15) 0.39022(19) 0.6453(2) 0.0316(12) Uani d . . . 1 . .
C C86 0.50313(15) 0.36162(19) 0.6654(2) 0.0296(11) Uani d . . . 1 . .
H H86 0.5012 0.3487 0.703 0.035 Uiso calc U . R 1 . .
C C87 0.70532(16) 0.3185(2) 0.4590(2) 0.0364(13) Uani d . . . 1 . .
C C88 0.73910(17) 0.3165(3) 0.4266(3) 0.0467(16) Uani d . . . 1 . .
H H88 0.7614 0.3014 0.4425 0.056 Uiso calc U . R 1 . .
C C89 0.74133(19) 0.3356(3) 0.3726(3) 0.0522(17) Uani d . . . 1 . .
C C90 0.70757(19) 0.3564(3) 0.3498(3) 0.0498(16) Uani d . . . 1 . .
H H90 0.7084 0.3695 0.3123 0.06 Uiso calc U . R 1 . .
C C91 0.67259(18) 0.3587(2) 0.3802(2) 0.0424(14) Uani d . . . 1 . .
C C92 0.67141(16) 0.3400(2) 0.4364(2) 0.0334(12) Uani d . . . 1 . .
C C93 0.60455(16) 0.3871(2) 0.3901(2) 0.0370(13) Uani d . . . 1 . .
C C94 0.63742(18) 0.3797(2) 0.3548(2) 0.0432(15) Uani d . . . 1 . .
C C95 0.6355(2) 0.3909(3) 0.2978(3) 0.062(2) Uani d . . . 1 . .
H H95 0.6577 0.3849 0.2745 0.074 Uiso calc U . R 1 . .
C C96 0.6023(2) 0.4109(3) 0.2724(3) 0.065(2) Uani d . . . 1 . .
C C97 0.5711(2) 0.4209(3) 0.3079(3) 0.0560(19) Uani d . . . 1 . .
H H97 0.5486 0.4357 0.292 0.067 Uiso calc U . R 1 . .
C C98 0.57147(18) 0.4101(2) 0.3664(2) 0.0409(14) Uani d . . . 1 . .
C C99 0.53801(15) 0.40312(18) 0.4599(2) 0.0273(11) Uani d . . . 1 . .
C C100 0.53808(16) 0.41991(19) 0.4033(2) 0.0330(12) Uani d . . . 1 . .
C C101 0.50518(17) 0.4447(2) 0.3820(2) 0.0374(13) Uani d . . . 1 . .
H H01 0.5052 0.4557 0.3435 0.045 Uiso calc U . R 1 . .
C C102 0.47294(16) 0.45341(19) 0.4158(2) 0.0343(12) Uani d . . . 1 . .
C C103 0.47361(15) 0.43691(19) 0.4718(2) 0.0312(12) Uani d . . . 1 . .
H H03 0.4515 0.4422 0.4952 0.037 Uiso calc U . R 1 . .
C C104 0.50553(14) 0.41293(17) 0.4949(2) 0.0266(11) Uani d . . . 1 . .
C C105 0.77173(18) 0.2326(3) 0.6225(3) 0.0503(17) Uani d . . . 1 . .
C C106 0.7990(2) 0.2753(3) 0.6396(4) 0.066(2) Uani d . . . 1 . .
H H06A 0.7854 0.2971 0.666 0.099 Uiso calc U . R 1 . .
H H06B 0.8066 0.2936 0.6054 0.099 Uiso calc U . R 1 . .
H H06C 0.8223 0.2623 0.6583 0.099 Uiso calc U . R 1 . .
C C107 0.7924(2) 0.2002(3) 0.5788(3) 0.0598(19) Uani d . . . 1 . .
H H07A 0.813 0.1817 0.5979 0.09 Uiso calc U . R 1 . .
H H07B 0.8038 0.2207 0.5488 0.09 Uiso calc U . R 1 . .
H H07C 0.7737 0.1776 0.5618 0.09 Uiso calc U . R 1 . .
C C108 0.7632(2) 0.2016(4) 0.6745(4) 0.093(4) Uani d . . . 1 . .
H H08A 0.7493 0.2213 0.703 0.14 Uiso calc U . R 1 . .
H H08B 0.7876 0.1898 0.6909 0.14 Uiso calc U . R 1 . .
H H08C 0.747 0.1738 0.6634 0.14 Uiso calc U . R 1 . .
C C109 0.7789(2) 0.3352(3) 0.3380(3) 0.067(2) Uani d . . D 1 . .
C C110 0.7723(6) 0.3305(8) 0.2748(6) 0.092(6) Uiso d . P D 0.5 . .
H H10A 0.773 0.3629 0.2571 0.137 Uiso calc U P R 0.5 . .
H H10B 0.7469 0.3154 0.2679 0.137 Uiso calc U P R 0.5 . .
H H10C 0.7927 0.31 0.2581 0.137 Uiso calc U P R 0.5 . .
C C111 0.7943(8) 0.3916(6) 0.3384(12) 0.124(8) Uiso d . P D 0.5 . .
H H11A 0.7723 0.4136 0.3315 0.185 Uiso calc U P R 0.5 . .
H H11B 0.8137 0.396 0.3083 0.185 Uiso calc U P R 0.5 . .
H H11C 0.8059 0.399 0.3756 0.185 Uiso calc U P R 0.5 . .
C C112 0.8139(5) 0.3127(7) 0.3686(9) 0.093(6) Uiso d . P D 0.5 . .
H H12A 0.8375 0.3189 0.3463 0.139 Uiso calc U P R 0.5 . .
H H12B 0.81 0.2775 0.3725 0.139 Uiso calc U P R 0.5 . .
H H12C 0.8166 0.3274 0.4065 0.139 Uiso calc U P R 0.5 . .
C C113 0.5971(3) 0.4152(4) 0.2076(3) 0.110(5) Uani d . . D 1 . .
C C114 0.5676(4) 0.3701(5) 0.1878(6) 0.120(4) Uiso d . . D 1 . .
H H14A 0.5622 0.349 0.2206 0.181 Uiso calc U . R 1 . .
H H14B 0.58 0.3509 0.1576 0.181 Uiso calc U . R 1 . .
H H14C 0.5432 0.3838 0.1734 0.181 Uiso calc U . R 1 . .
C C115 0.6324(3) 0.4003(4) 0.1745(4) 0.089(3) Uiso d . . D 1 . .
H H15A 0.6244 0.385 0.1385 0.134 Uiso calc U . R 1 . .
H H15B 0.6476 0.3769 0.1969 0.134 Uiso calc U . R 1 . .
H H15C 0.6483 0.4291 0.1664 0.134 Uiso calc U . R 1 . .
C C116 0.5744(3) 0.4579(3) 0.1912(4) 0.073(2) Uiso d . . D 1 . .
H H16A 0.569 0.4567 0.1502 0.11 Uiso calc U . R 1 . .
H H16B 0.5892 0.4876 0.2 0.11 Uiso calc U . R 1 . .
H H16C 0.5499 0.4582 0.2125 0.11 Uiso calc U . R 1 . .
C C117 0.43639(16) 0.4775(2) 0.3916(2) 0.0352(12) Uani d . . . 1 . .
C C118 0.44721(19) 0.5139(2) 0.3444(3) 0.0468(15) Uani d . . . 1 . .
H H18A 0.4548 0.496 0.3099 0.07 Uiso calc U . R 1 . .
H H18B 0.469 0.5341 0.3573 0.07 Uiso calc U . R 1 . .
H H18C 0.4248 0.5347 0.336 0.07 Uiso calc U . R 1 . .
C C119 0.4105(2) 0.4380(3) 0.3667(3) 0.0568(18) Uani d . . . 1 . .
H H19A 0.4042 0.4142 0.3965 0.085 Uiso calc U . R 1 . .
H H19B 0.4242 0.4215 0.3354 0.085 Uiso calc U . R 1 . .
H H19C 0.3865 0.4527 0.3522 0.085 Uiso calc U . R 1 . .
C C120 0.41366(19) 0.5055(3) 0.4377(3) 0.0467(16) Uani d . . . 1 . .
H H20A 0.3922 0.5234 0.4198 0.07 Uiso calc U . R 1 . .
H H20B 0.4311 0.5285 0.457 0.07 Uiso calc U . R 1 . .
H H20C 0.4032 0.4823 0.4656 0.07 Uiso calc U . R 1 . .
C C121 0.43934(16) 0.4027(2) 0.6865(2) 0.0391(14) Uani d . . . 1 . .
C C122 0.40748(18) 0.4324(3) 0.6567(3) 0.0564(19) Uani d . . . 1 . .
H H22A 0.3861 0.4384 0.6835 0.085 Uiso calc U . R 1 . .
H H22B 0.3977 0.4142 0.6237 0.085 Uiso calc U . R 1 . .
H H22C 0.4182 0.4637 0.6439 0.085 Uiso calc U . R 1 . .
C C123 0.4550(2) 0.4306(3) 0.7372(3) 0.0541(17) Uani d . . . 1 . .
H H23A 0.4337 0.4379 0.7637 0.081 Uiso calc U . R 1 . .
H H23B 0.4668 0.4611 0.7241 0.081 Uiso calc U . R 1 . .
H H23C 0.4746 0.4108 0.7568 0.081 Uiso calc U . R 1 . .
C C124 0.42054(19) 0.3543(3) 0.7078(3) 0.0551(18) Uani d . . . 1 . .
H H24A 0.4394 0.3362 0.731 0.083 Uiso calc U . R 1 . .
H H24B 0.4129 0.3345 0.6749 0.083 Uiso calc U . R 1 . .
H H24C 0.3976 0.3618 0.7309 0.083 Uiso calc U . R 1 . .
Cl Cl1 0.6967(3) 0.1449(3) 0.5228(4) 0.154(3) Uiso d . P D 0.5 . .
C C125 0.7017(6) 0.1098(7) 0.4585(7) 0.082(5) Uiso d . P D 0.5 . .
O O1 0.3190(4) 0.3273(6) 0.9294(5) 0.093(4) Uani d . P . 0.5 . .
O O2 0.32064(13) 0.10996(17) 0.02301(19) 0.0532(12) Uani d . . . 1 . .
O O3 0.79654(14) 0.41408(18) 0.6620(2) 0.0653(15) Uani d . . . 1 . .
O O4A 0.6846(3) 0.4568(4) 0.5137(5) 0.063(3) Uiso d . P . 0.5 A 1
O O4B 0.6768(4) 0.4692(5) 0.4806(6) 0.076(3) Uiso d . P . 0.5 B 2
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.5(4) ?
C2 C1 C63 . . 114.7(4) ?
C6 C1 C63 . . 126.7(4) ?
C3 C2 C1 . . 121.5(4) ?
C3 C2 C2 . 4_556 121.0(4) ?
C1 C2 C2 . 4_556 117.6(4) ?
C2 C3 C4 . . 121.7(4) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C3 C4 C5 . . 118.6(4) ?
C3 C4 C7 . . 121.7(4) ?
C5 C4 C7 . . 119.6(4) ?
C4 C5 C6 . . 120.5(4) ?
C4 C5 C13 . . 118.6(4) ?
C6 C5 C13 . . 120.9(4) ?
C5 C6 C1 . . 118.3(4) ?
C5 C6 C19 . . 117.8(4) ?
C1 C6 C19 . . 123.8(4) ?
C8 C7 C12 . . 118.9(5) ?
C8 C7 C4 . . 120.9(5) ?
C12 C7 C4 . . 120.2(5) ?
C9 C8 C7 . . 122.0(5) ?
C9 C8 H8 . . 119.0 ?
C7 C8 H8 . . 119.0 ?
C8 C9 C10 . . 117.5(5) ?
C8 C9 C43 . . 119.7(5) ?
C10 C9 C43 . . 122.7(5) ?
C11 C10 C9 . . 122.7(5) ?
C11 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
C10 C11 C12 . . 118.4(5) ?
C10 C11 C25 . . 123.2(5) ?
C12 C11 C25 . . 118.4(5) ?
C7 C12 C11 . . 119.8(5) ?
C7 C12 C14 . . 118.7(4) ?
C11 C12 C14 . . 121.5(5) ?
C18 C13 C14 . . 119.9(4) ?
C18 C13 C5 . . 119.8(4) ?
C14 C13 C5 . . 120.1(4) ?
C13 C14 C15 . . 119.8(4) ?
C13 C14 C12 . . 120.6(4) ?
C15 C14 C12 . . 119.5(4) ?
C16 C15 C14 . . 120.2(5) ?
C16 C15 C30 . . 120.2(4) ?
C14 C15 C30 . . 119.5(4) ?
C17 C16 C15 . . 119.3(4) ?
C17 C16 C31 . . 120.5(4) ?
C15 C16 C31 . . 120.2(5) ?
C16 C17 C18 . . 120.7(4) ?
C16 C17 C37 . . 119.7(4) ?
C18 C17 C37 . . 119.5(5) ?
C13 C18 C17 . . 120.0(4) ?
C13 C18 C20 . . 119.7(4) ?
C17 C18 C20 . . 120.3(4) ?
C24 C19 C20 . . 118.2(4) ?
C24 C19 C6 . . 123.1(4) ?
C20 C19 C6 . . 118.7(4) ?
C21 C20 C19 . . 119.1(4) ?
C21 C20 C18 . . 120.2(4) ?
C19 C20 C18 . . 120.6(4) ?
C20 C21 C22 . . 119.8(4) ?
C20 C21 C42 . . 118.4(4) ?
C22 C21 C42 . . 121.8(4) ?
C23 C22 C21 . . 121.2(4) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C24 C23 C22 . . 118.0(5) ?
C24 C23 C59 . . 120.7(4) ?
C22 C23 C59 . . 121.2(4) ?
C23 C24 C19 . . 122.7(4) ?
C23 C24 H24 . . 118.6 ?
C19 C24 H24 . . 118.6 ?
C26 C25 C30 . . 119.4(5) ?
C26 C25 C11 . . 121.5(5) ?
C30 C25 C11 . . 119.0(5) ?
C27 C26 C25 . . 121.9(5) ?
C27 C26 H26 . . 119.0 ?
C25 C26 H26 . . 119.0 ?
C26 C27 C28 . . 118.3(5) ?
C26 C27 C47 . . 119.6(5) ?
C28 C27 C47 . . 122.0(5) ?
C27 C28 C29 . . 122.6(5) ?
C27 C28 H28 . . 118.7 ?
C29 C28 H28 . . 118.7 ?
C28 C29 C30 . . 118.6(5) ?
C28 C29 C32 . . 122.0(5) ?
C30 C29 C32 . . 119.3(5) ?
C29 C30 C25 . . 118.8(5) ?
C29 C30 C15 . . 120.3(5) ?
C25 C30 C15 . . 120.8(4) ?
C36 C31 C32 . . 119.1(5) ?
C36 C31 C16 . . 120.7(5) ?
C32 C31 C16 . . 120.0(5) ?
C33 C32 C31 . . 118.6(5) ?
C33 C32 C29 . . 121.5(5) ?
C31 C32 C29 . . 119.8(4) ?
C34 C33 C32 . . 123.0(5) ?
C34 C33 H33 . . 118.5 ?
C32 C33 H33 . . 118.5 ?
C33 C34 C35 . . 118.4(5) ?
C33 C34 C51 . . 120.2(5) ?
C35 C34 C51 . . 121.2(5) ?
C34 C35 C36 . . 121.4(5) ?
C34 C35 H35 . . 119.3 ?
C36 C35 H35 . . 119.3 ?
C31 C36 C35 . . 119.4(5) ?
C31 C36 C38 . . 119.4(4) ?
C35 C36 C38 . . 121.1(5) ?
C42 C37 C38 . . 120.4(4) ?
C42 C37 C17 . . 119.5(4) ?
C38 C37 C17 . . 120.0(5) ?
C39 C38 C37 . . 117.9(5) ?
C39 C38 C36 . . 122.3(5) ?
C37 C38 C36 . . 119.7(4) ?
C38 C39 C40 . . 122.3(5) ?
C38 C39 H39 . . 118.9 ?
C40 C39 H39 . . 118.9 ?
C41 C40 C39 . . 117.6(5) ?
C41 C40 C55 . . 122.4(5) ?
C39 C40 C55 . . 119.9(5) ?
C40 C41 C42 . . 122.9(5) ?
C40 C41 H41 . . 118.5 ?
C42 C41 H41 . . 118.5 ?
C41 C42 C37 . . 118.6(4) ?
C41 C42 C21 . . 121.2(5) ?
C37 C42 C21 . . 120.2(4) ?
C45 C43 C46 . . 108.3(6) ?
C45 C43 C44 . . 109.6(8) ?
C46 C43 C44 . . 108.7(7) ?
C45 C43 C9 . . 112.1(6) ?
C46 C43 C9 . . 110.3(6) ?
C44 C43 C9 . . 107.7(6) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C43 C46 H46A . . 109.5 ?
C43 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C43 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C49 C47 C48 . . 108.8(6) ?
C49 C47 C50 . . 107.6(5) ?
C48 C47 C50 . . 109.0(5) ?
C49 C47 C27 . . 111.4(5) ?
C48 C47 C27 . . 108.1(5) ?
C50 C47 C27 . . 112.0(5) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 C54 . . 110.1(7) ?
C52 C51 C53 . . 107.9(6) ?
C54 C51 C53 . . 107.9(7) ?
C52 C51 C34 . . 111.6(5) ?
C54 C51 C34 . . 111.3(5) ?
C53 C51 C34 . . 107.8(5) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 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 C58 . . 108.5(5) ?
C56 C55 C40 . . 110.8(5) ?
C58 C55 C40 . . 112.3(5) ?
C56 C55 C57 . . 109.8(5) ?
C58 C55 C57 . . 108.7(5) ?
C40 C55 C57 . . 106.8(5) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C62 C59 C61 . . 107.2(7) ?
C62 C59 C60 . . 109.2(7) ?
C61 C59 C60 . . 107.6(7) ?
C62 C59 C23 . . 109.3(5) ?
C61 C59 C23 . . 110.9(5) ?
C60 C59 C23 . . 112.6(5) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C59 C61 H61A . . 109.5 ?
C59 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C59 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C59 C62 H62A . . 109.5 ?
C59 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C59 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C68 C63 C64 . . 119.9(4) ?
C68 C63 C1 . . 127.3(4) ?
C64 C63 C1 . . 112.7(4) ?
C65 C64 C63 . . 119.8(4) ?
C65 C64 C64 . 4_556 117.8(3) ?
C63 C64 C64 . 4_556 122.3(4) ?
C64 C65 C66 . . 122.1(4) ?
C64 C65 H65 . . 119.0 ?
C66 C65 H65 . . 119.0 ?
C65 C66 C67 . . 118.5(4) ?
C65 C66 C69 . . 120.4(4) ?
C67 C66 C69 . . 121.0(4) ?
C66 C67 C68 . . 120.2(4) ?
C66 C67 C75 . . 117.8(4) ?
C68 C67 C75 . . 122.0(4) ?
C63 C68 C67 . . 117.8(4) ?
C63 C68 C81 . . 124.9(4) ?
C67 C68 C81 . . 117.2(4) ?
C74 C69 C70 . . 119.7(4) ?
C74 C69 C66 . . 119.6(4) ?
C70 C69 C66 . . 120.7(5) ?
C71 C70 C69 . . 121.3(5) ?
C71 C70 H70 . . 119.4 ?
C69 C70 H70 . . 119.4 ?
C72 C71 C70 . . 118.1(5) ?
C72 C71 C105 . . 121.2(5) ?
C70 C71 C105 . . 120.6(5) ?
C71 C72 C73 . . 123.3(5) ?
C71 C72 H72 . . 118.3 ?
C73 C72 H72 . . 118.3 ?
C72 C73 C74 . . 118.5(5) ?
C72 C73 C87 . . 122.6(5) ?
C74 C73 C87 . . 118.8(5) ?
C69 C74 C73 . . 119.0(4) ?
C69 C74 C76 . . 119.2(4) ?
C73 C74 C76 . . 121.8(4) ?
C76 C75 C80 . . 119.8(4) ?
C76 C75 C67 . . 120.6(4) ?
C80 C75 C67 . . 119.6(4) ?
C75 C76 C77 . . 120.4(4) ?
C75 C76 C74 . . 120.8(4) ?
C77 C76 C74 . . 118.8(4) ?
C78 C77 C76 . . 119.3(4) ?
C78 C77 C92 . . 120.6(5) ?
C76 C77 C92 . . 120.1(4) ?
C79 C78 C77 . . 120.2(4) ?
C79 C78 C93 . . 120.3(5) ?
C77 C78 C93 . . 119.5(5) ?
C78 C79 C80 . . 120.8(4) ?
C78 C79 C99 . . 119.4(4) ?
C80 C79 C99 . . 119.8(4) ?
C79 C80 C75 . . 119.5(4) ?
C79 C80 C82 . . 120.8(4) ?
C75 C80 C82 . . 119.7(4) ?
C86 C81 C82 . . 116.6(4) ?
C86 C81 C68 . . 122.5(4) ?
C82 C81 C68 . . 120.9(4) ?
C83 C82 C81 . . 120.0(4) ?
C83 C82 C80 . . 119.7(4) ?
C81 C82 C80 . . 120.4(4) ?
C82 C83 C84 . . 119.9(5) ?
C82 C83 C104 . . 120.7(4) ?
C84 C83 C104 . . 119.4(4) ?
C85 C84 C83 . . 121.0(5) ?
C85 C84 H84 . . 119.5 ?
C83 C84 H84 . . 119.5 ?
C84 C85 C86 . . 119.2(5) ?
C84 C85 C121 . . 122.4(5) ?
C86 C85 C121 . . 118.3(5) ?
C85 C86 C81 . . 123.1(5) ?
C85 C86 H86 . . 118.4 ?
C81 C86 H86 . . 118.4 ?
C88 C87 C92 . . 120.4(5) ?
C88 C87 C73 . . 120.8(5) ?
C92 C87 C73 . . 118.8(5) ?
C89 C88 C87 . . 122.3(6) ?
C89 C88 H88 . . 118.8 ?
C87 C88 H88 . . 118.8 ?
C88 C89 C90 . . 117.4(6) ?
C88 C89 C109 . . 122.3(6) ?
C90 C89 C109 . . 120.2(6) ?
C91 C90 C89 . . 122.6(5) ?
C91 C90 H90 . . 118.7 ?
C89 C90 H90 . . 118.7 ?
C90 C91 C92 . . 118.8(5) ?
C90 C91 C94 . . 121.5(5) ?
C92 C91 C94 . . 119.7(5) ?
C87 C92 C91 . . 118.5(5) ?
C87 C92 C77 . . 121.3(5) ?
C91 C92 C77 . . 120.1(5) ?
C98 C93 C94 . . 118.5(5) ?
C98 C93 C78 . . 120.6(5) ?
C94 C93 C78 . . 120.9(5) ?
C95 C94 C93 . . 119.9(5) ?
C95 C94 C91 . . 121.4(5) ?
C93 C94 C91 . . 118.7(5) ?
C94 C95 C96 . . 122.6(6) ?
C94 C95 H95 . . 118.7 ?
C96 C95 H95 . . 118.7 ?
C97 C96 C95 . . 117.2(6) ?
C97 C96 C113 . . 119.3(6) ?
C95 C96 C113 . . 123.0(6) ?
C96 C97 C98 . . 122.4(6) ?
C96 C97 H97 . . 118.8 ?
C98 C97 H97 . . 118.8 ?
C97 C98 C93 . . 119.1(5) ?
C97 C98 C100 . . 122.0(5) ?
C93 C98 C100 . . 118.8(5) ?
C100 C99 C104 . . 119.2(4) ?
C100 C99 C79 . . 120.7(5) ?
C104 C99 C79 . . 120.1(4) ?
C99 C100 C101 . . 119.4(5) ?
C99 C100 C98 . . 119.9(5) ?
C101 C100 C98 . . 120.7(5) ?
C102 C101 C100 . . 121.6(5) ?
C102 C101 H01 . . 119.2 ?
C100 C101 H01 . . 119.2 ?
C101 C102 C103 . . 118.2(5) ?
C101 C102 C117 . . 121.4(5) ?
C103 C102 C117 . . 120.4(5) ?
C102 C103 C104 . . 122.4(5) ?
C102 C103 H03 . . 118.8 ?
C104 C103 H03 . . 118.8 ?
C103 C104 C99 . . 119.3(5) ?
C103 C104 C83 . . 121.8(5) ?
C99 C104 C83 . . 118.8(4) ?
C108 C105 C71 . . 113.2(5) ?
C108 C105 C107 . . 107.6(7) ?
C71 C105 C107 . . 109.6(6) ?
C108 C105 C106 . . 109.4(7) ?
C71 C105 C106 . . 107.8(5) ?
C107 C105 C106 . . 109.2(6) ?
C105 C106 H06A . . 109.5 ?
C105 C106 H06B . . 109.5 ?
H06A C106 H06B . . 109.5 ?
C105 C106 H06C . . 109.5 ?
H06A C106 H06C . . 109.5 ?
H06B C106 H06C . . 109.5 ?
C105 C107 H07A . . 109.5 ?
C105 C107 H07B . . 109.5 ?
H07A C107 H07B . . 109.5 ?
C105 C107 H07C . . 109.5 ?
H07A C107 H07C . . 109.5 ?
H07B C107 H07C . . 109.5 ?
C105 C108 H08A . . 109.5 ?
C105 C108 H08B . . 109.5 ?
H08A C108 H08B . . 109.5 ?
C105 C108 H08C . . 109.5 ?
H08A C108 H08C . . 109.5 ?
H08B C108 H08C . . 109.5 ?
C110 C109 C89 . . 113.2(10) ?
C110 C109 C112 . . 123.0(12) ?
C89 C109 C112 . . 114.9(10) ?
C110 C109 C111 . . 97.9(12) ?
C89 C109 C111 . . 105.3(12) ?
C112 C109 C111 . . 97.2(12) ?
C109 C110 H10A . . 109.5 ?
C109 C110 H10B . . 109.5 ?
H10A C110 H10B . . 109.5 ?
C109 C110 H10C . . 109.5 ?
H10A C110 H10C . . 109.5 ?
H10B C110 H10C . . 109.5 ?
C109 C111 H11A . . 109.5 ?
C109 C111 H11B . . 109.5 ?
H11A C111 H11B . . 109.5 ?
C109 C111 H11C . . 109.5 ?
H11A C111 H11C . . 109.5 ?
H11B C111 H11C . . 109.5 ?
C109 C112 H12A . . 109.5 ?
C109 C112 H12B . . 109.5 ?
H12A C112 H12B . . 109.5 ?
C109 C112 H12C . . 109.5 ?
H12A C112 H12C . . 109.5 ?
H12B C112 H12C . . 109.5 ?
C116 C113 C115 . . 121.1(8) ?
C116 C113 C96 . . 112.6(7) ?
C115 C113 C96 . . 113.4(7) ?
C116 C113 C114 . . 101.3(8) ?
C115 C113 C114 . . 98.5(8) ?
C96 C113 C114 . . 106.9(9) ?
C113 C114 H14A . . 109.5 ?
C113 C114 H14B . . 109.5 ?
H14A C114 H14B . . 109.5 ?
C113 C114 H14C . . 109.5 ?
H14A C114 H14C . . 109.5 ?
H14B C114 H14C . . 109.5 ?
C113 C115 H15A . . 109.5 ?
C113 C115 H15B . . 109.5 ?
H15A C115 H15B . . 109.5 ?
C113 C115 H15C . . 109.5 ?
H15A C115 H15C . . 109.5 ?
H15B C115 H15C . . 109.5 ?
C113 C116 H16A . . 109.5 ?
C113 C116 H16B . . 109.5 ?
H16A C116 H16B . . 109.5 ?
C113 C116 H16C . . 109.5 ?
H16A C116 H16C . . 109.5 ?
H16B C116 H16C . . 109.5 ?
C119 C117 C102 . . 108.4(5) ?
C119 C117 C118 . . 109.3(5) ?
C102 C117 C118 . . 110.4(5) ?
C119 C117 C120 . . 109.0(5) ?
C102 C117 C120 . . 111.8(4) ?
C118 C117 C120 . . 107.8(5) ?
C117 C118 H18A . . 109.5 ?
C117 C118 H18B . . 109.5 ?
H18A C118 H18B . . 109.5 ?
C117 C118 H18C . . 109.5 ?
H18A C118 H18C . . 109.5 ?
H18B C118 H18C . . 109.5 ?
C117 C119 H19A . . 109.5 ?
C117 C119 H19B . . 109.5 ?
H19A C119 H19B . . 109.5 ?
C117 C119 H19C . . 109.5 ?
H19A C119 H19C . . 109.5 ?
H19B C119 H19C . . 109.5 ?
C117 C120 H20A . . 109.5 ?
C117 C120 H20B . . 109.5 ?
H20A C120 H20B . . 109.5 ?
C117 C120 H20C . . 109.5 ?
H20A C120 H20C . . 109.5 ?
H20B C120 H20C . . 109.5 ?
C123 C121 C122 . . 110.1(5) ?
C123 C121 C85 . . 109.5(5) ?
C122 C121 C85 . . 111.7(5) ?
C123 C121 C124 . . 109.1(5) ?
C122 C121 C124 . . 107.5(5) ?
C85 C121 C124 . . 108.9(5) ?
C121 C122 H22A . . 109.5 ?
C121 C122 H22B . . 109.5 ?
H22A C122 H22B . . 109.5 ?
C121 C122 H22C . . 109.5 ?
H22A C122 H22C . . 109.5 ?
H22B C122 H22C . . 109.5 ?
C121 C123 H23A . . 109.5 ?
C121 C123 H23B . . 109.5 ?
H23A C123 H23B . . 109.5 ?
C121 C123 H23C . . 109.5 ?
H23A C123 H23C . . 109.5 ?
H23B C123 H23C . . 109.5 ?
C121 C124 H24A . . 109.5 ?
C121 C124 H24B . . 109.5 ?
H24A C124 H24B . . 109.5 ?
C121 C124 H24C . . 109.5 ?
H24A C124 H24C . . 109.5 ?
H24B C124 H24C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.415(7) ?
C1 C6 . 1.428(7) ?
C1 C63 . 1.502(7) ?
C2 C3 . 1.366(7) ?
C2 C2 4_556 1.486(9) ?
C3 C4 . 1.380(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.422(7) ?
C4 C7 . 1.452(7) ?
C5 C6 . 1.422(7) ?
C5 C13 . 1.445(7) ?
C6 C19 . 1.469(7) ?
C7 C8 . 1.402(8) ?
C7 C12 . 1.408(7) ?
C8 C9 . 1.383(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.401(8) ?
C9 C43 . 1.557(9) ?
C10 C11 . 1.388(8) ?
C10 H10 . 0.95 ?
C11 C12 . 1.408(7) ?
C11 C25 . 1.468(7) ?
C12 C14 . 1.445(7) ?
C13 C18 . 1.404(7) ?
C13 C14 . 1.417(7) ?
C14 C15 . 1.420(7) ?
C15 C16 . 1.413(7) ?
C15 C30 . 1.440(7) ?
C16 C17 . 1.412(7) ?
C16 C31 . 1.437(7) ?
C17 C18 . 1.413(7) ?
C17 C37 . 1.451(7) ?
C18 C20 . 1.443(7) ?
C19 C24 . 1.401(7) ?
C19 C20 . 1.419(7) ?
C20 C21 . 1.401(7) ?
C21 C22 . 1.404(7) ?
C21 C42 . 1.466(7) ?
C22 C23 . 1.390(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.383(7) ?
C23 C59 . 1.531(7) ?
C24 H24 . 0.95 ?
C25 C26 . 1.394(8) ?
C25 C30 . 1.431(7) ?
C26 C27 . 1.381(8) ?
C26 H26 . 0.95 ?
C27 C28 . 1.387(8) ?
C27 C47 . 1.547(7) ?
C28 C29 . 1.400(7) ?
C28 H28 . 0.95 ?
C29 C30 . 1.417(7) ?
C29 C32 . 1.460(8) ?
C31 C36 . 1.401(7) ?
C31 C32 . 1.423(7) ?
C32 C33 . 1.400(7) ?
C33 C34 . 1.363(8) ?
C33 H33 . 0.95 ?
C34 C35 . 1.392(8) ?
C34 C51 . 1.550(8) ?
C35 C36 . 1.413(7) ?
C35 H35 . 0.95 ?
C36 C38 . 1.471(8) ?
C37 C42 . 1.406(7) ?
C37 C38 . 1.415(7) ?
C38 C39 . 1.396(7) ?
C39 C40 . 1.406(8) ?
C39 H39 . 0.95 ?
C40 C41 . 1.375(8) ?
C40 C55 . 1.540(8) ?
C41 C42 . 1.387(7) ?
C41 H41 . 0.95 ?
C43 C45 . 1.506(9) ?
C43 C46 . 1.507(10) ?
C43 C44 . 1.517(13) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C49 . 1.497(9) ?
C47 C48 . 1.540(9) ?
C47 C50 . 1.540(9) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.491(11) ?
C51 C54 . 1.519(10) ?
C51 C53 . 1.525(10) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 C56 . 1.520(9) ?
C55 C58 . 1.522(9) ?
C55 C57 . 1.555(9) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C62 . 1.503(10) ?
C59 C61 . 1.523(9) ?
C59 C60 . 1.524(9) ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 C68 . 1.407(7) ?
C63 C64 . 1.419(6) ?
C64 C65 . 1.365(7) ?
C64 C64 4_556 1.481(9) ?
C65 C66 . 1.387(7) ?
C65 H65 . 0.95 ?
C66 C67 . 1.415(7) ?
C66 C69 . 1.458(7) ?
C67 C68 . 1.437(7) ?
C67 C75 . 1.442(7) ?
C68 C81 . 1.457(7) ?
C69 C74 . 1.402(7) ?
C69 C70 . 1.413(7) ?
C70 C71 . 1.389(8) ?
C70 H70 . 0.95 ?
C71 C72 . 1.358(8) ?
C71 C105 . 1.529(8) ?
C72 C73 . 1.406(8) ?
C72 H72 . 0.95 ?
C73 C74 . 1.412(7) ?
C73 C87 . 1.479(7) ?
C74 C76 . 1.438(7) ?
C75 C76 . 1.414(7) ?
C75 C80 . 1.421(6) ?
C76 C77 . 1.427(7) ?
C77 C78 . 1.413(7) ?
C77 C92 . 1.434(7) ?
C78 C79 . 1.409(7) ?
C78 C93 . 1.440(7) ?
C79 C80 . 1.414(7) ?
C79 C99 . 1.448(7) ?
C80 C82 . 1.440(7) ?
C81 C86 . 1.406(7) ?
C81 C82 . 1.432(7) ?
C82 C83 . 1.393(7) ?
C83 C84 . 1.412(7) ?
C83 C104 . 1.478(7) ?
C84 C85 . 1.356(8) ?
C84 H84 . 0.95 ?
C85 C86 . 1.382(7) ?
C85 C121 . 1.548(7) ?
C86 H86 . 0.95 ?
C87 C88 . 1.389(8) ?
C87 C92 . 1.410(8) ?
C88 C89 . 1.372(9) ?
C88 H88 . 0.95 ?
C89 C90 . 1.400(9) ?
C89 C109 . 1.528(9) ?
C90 C91 . 1.400(8) ?
C90 H90 . 0.95 ?
C91 C92 . 1.413(8) ?
C91 C94 . 1.466(8) ?
C93 C98 . 1.416(8) ?
C93 C94 . 1.416(8) ?
C94 C95 . 1.374(9) ?
C95 C96 . 1.402(9) ?
C95 H95 . 0.95 ?
C96 C97 . 1.386(10) ?
C96 C113 . 1.532(10) ?
C97 C98 . 1.402(9) ?
C97 H97 . 0.95 ?
C98 C100 . 1.463(8) ?
C99 C100 . 1.403(7) ?
C99 C104 . 1.413(7) ?
C100 C101 . 1.413(8) ?
C101 C102 . 1.384(8) ?
C101 H01 . 0.95 ?
C102 C103 . 1.387(8) ?
C102 C117 . 1.531(7) ?
C103 C104 . 1.390(7) ?
C103 H03 . 0.95 ?
C105 C108 . 1.515(10) ?
C105 C107 . 1.531(10) ?
C105 C106 . 1.553(11) ?
C106 H06A . 0.98 ?
C106 H06B . 0.98 ?
C106 H06C . 0.98 ?
C107 H07A . 0.98 ?
C107 H07B . 0.98 ?
C107 H07C . 0.98 ?
C108 H08A . 0.98 ?
C108 H08B . 0.98 ?
C108 H08C . 0.98 ?
C109 C110 . 1.504(14) ?
C109 C112 . 1.532(14) ?
C109 C111 . 1.633(16) ?
C110 H10A . 0.98 ?
C110 H10B . 0.98 ?
C110 H10C . 0.98 ?
C111 H11A . 0.98 ?
C111 H11B . 0.98 ?
C111 H11C . 0.98 ?
C112 H12A . 0.98 ?
C112 H12B . 0.98 ?
C112 H12C . 0.98 ?
C113 C116 . 1.460(10) ?
C113 C115 . 1.499(11) ?
C113 C114 . 1.666(14) ?
C114 H14A . 0.98 ?
C114 H14B . 0.98 ?
C114 H14C . 0.98 ?
C115 H15A . 0.98 ?
C115 H15B . 0.98 ?
C115 H15C . 0.98 ?
C116 H16A . 0.98 ?
C116 H16B . 0.98 ?
C116 H16C . 0.98 ?
C117 C119 . 1.518(9) ?
C117 C118 . 1.533(9) ?
C117 C120 . 1.538(8) ?
C118 H18A . 0.98 ?
C118 H18B . 0.98 ?
C118 H18C . 0.98 ?
C119 H19A . 0.98 ?
C119 H19B . 0.98 ?
C119 H19C . 0.98 ?
C120 H20A . 0.98 ?
C120 H20B . 0.98 ?
C120 H20C . 0.98 ?
C121 C123 . 1.513(10) ?
C121 C122 . 1.535(8) ?
C121 C124 . 1.557(9) ?
C122 H22A . 0.98 ?
C122 H22B . 0.98 ?
C122 H22C . 0.98 ?
C123 H23A . 0.98 ?
C123 H23B . 0.98 ?
C123 H23C . 0.98 ?
C124 H24A . 0.98 ?
C124 H24B . 0.98 ?
C124 H24C . 0.98 ?
Cl1 C125 . 1.794(15) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -2.2(7) ?
C63 C1 C2 C3 . . . . 174.4(4) ?
C6 C1 C2 C2 . . . 4_556 179.7(4) ?
C63 C1 C2 C2 . . . 4_556 -3.7(6) ?
C1 C2 C3 C4 . . . . 4.3(7) ?
C2 C2 C3 C4 4_556 . . . -177.7(5) ?
C2 C3 C4 C5 . . . . 2.0(7) ?
C2 C3 C4 C7 . . . . -178.1(5) ?
C3 C4 C5 C6 . . . . -10.2(7) ?
C7 C4 C5 C6 . . . . 169.9(5) ?
C3 C4 C5 C13 . . . . 167.8(5) ?
C7 C4 C5 C13 . . . . -12.1(7) ?
C4 C5 C6 C1 . . . . 12.1(7) ?
C13 C5 C6 C1 . . . . -165.9(4) ?
C4 C5 C6 C19 . . . . -170.8(4) ?
C13 C5 C6 C19 . . . . 11.3(7) ?
C2 C1 C6 C5 . . . . -5.8(7) ?
C63 C1 C6 C5 . . . . 178.0(4) ?
C2 C1 C6 C19 . . . . 177.2(4) ?
C63 C1 C6 C19 . . . . 1.0(7) ?
C3 C4 C7 C8 . . . . 17.8(8) ?
C5 C4 C7 C8 . . . . -162.3(5) ?
C3 C4 C7 C12 . . . . -163.5(5) ?
C5 C4 C7 C12 . . . . 16.4(8) ?
C12 C7 C8 C9 . . . . 0.3(9) ?
C4 C7 C8 C9 . . . . 179.1(6) ?
C7 C8 C9 C10 . . . . 5.6(10) ?
C7 C8 C9 C43 . . . . -170.7(6) ?
C8 C9 C10 C11 . . . . -3.7(10) ?
C43 C9 C10 C11 . . . . 172.6(6) ?
C9 C10 C11 C12 . . . . -4.1(10) ?
C9 C10 C11 C25 . . . . 175.0(6) ?
C8 C7 C12 C11 . . . . -8.3(8) ?
C4 C7 C12 C11 . . . . 172.9(5) ?
C8 C7 C12 C14 . . . . 171.0(5) ?
C4 C7 C12 C14 . . . . -7.8(8) ?
C10 C11 C12 C7 . . . . 10.1(8) ?
C25 C11 C12 C7 . . . . -169.1(5) ?
C10 C11 C12 C14 . . . . -169.2(5) ?
C25 C11 C12 C14 . . . . 11.6(8) ?
C4 C5 C13 C18 . . . . -175.7(5) ?
C6 C5 C13 C18 . . . . 2.3(7) ?
C4 C5 C13 C14 . . . . -0.4(7) ?
C6 C5 C13 C14 . . . . 177.6(4) ?
C18 C13 C14 C15 . . . . 1.8(7) ?
C5 C13 C14 C15 . . . . -173.6(4) ?
C18 C13 C14 C12 . . . . -175.6(5) ?
C5 C13 C14 C12 . . . . 9.0(7) ?
C7 C12 C14 C13 . . . . -4.9(7) ?
C11 C12 C14 C13 . . . . 174.4(5) ?
C7 C12 C14 C15 . . . . 177.7(5) ?
C11 C12 C14 C15 . . . . -2.9(8) ?
C13 C14 C15 C16 . . . . 0.9(7) ?
C12 C14 C15 C16 . . . . 178.4(5) ?
C13 C14 C15 C30 . . . . 177.2(4) ?
C12 C14 C15 C30 . . . . -5.4(7) ?
C14 C15 C16 C17 . . . . -3.2(7) ?
C30 C15 C16 C17 . . . . -179.5(4) ?
C14 C15 C16 C31 . . . . 174.2(5) ?
C30 C15 C16 C31 . . . . -2.1(7) ?
C15 C16 C17 C18 . . . . 2.9(7) ?
C31 C16 C17 C18 . . . . -174.5(5) ?
C15 C16 C17 C37 . . . . 178.5(4) ?
C31 C16 C17 C37 . . . . 1.1(7) ?
C14 C13 C18 C17 . . . . -2.1(7) ?
C5 C13 C18 C17 . . . . 173.2(4) ?
C14 C13 C18 C20 . . . . 175.6(4) ?
C5 C13 C18 C20 . . . . -9.1(7) ?
C16 C17 C18 C13 . . . . -0.2(7) ?
C37 C17 C18 C13 . . . . -175.8(4) ?
C16 C17 C18 C20 . . . . -177.9(4) ?
C37 C17 C18 C20 . . . . 6.5(7) ?
C5 C6 C19 C24 . . . . 160.7(5) ?
C1 C6 C19 C24 . . . . -22.3(7) ?
C5 C6 C19 C20 . . . . -18.1(6) ?
C1 C6 C19 C20 . . . . 158.9(5) ?
C24 C19 C20 C21 . . . . 9.6(7) ?
C6 C19 C20 C21 . . . . -171.5(4) ?
C24 C19 C20 C18 . . . . -167.2(4) ?
C6 C19 C20 C18 . . . . 11.8(7) ?
C13 C18 C20 C21 . . . . -174.8(5) ?
C17 C18 C20 C21 . . . . 2.9(7) ?
C13 C18 C20 C19 . . . . 1.9(7) ?
C17 C18 C20 C19 . . . . 179.6(4) ?
C19 C20 C21 C22 . . . . -9.6(7) ?
C18 C20 C21 C22 . . . . 167.2(5) ?
C19 C20 C21 C42 . . . . 169.6(4) ?
C18 C20 C21 C42 . . . . -13.7(7) ?
C20 C21 C22 C23 . . . . 2.0(7) ?
C42 C21 C22 C23 . . . . -177.1(5) ?
C21 C22 C23 C24 . . . . 5.5(8) ?
C21 C22 C23 C59 . . . . -177.7(5) ?
C22 C23 C24 C19 . . . . -5.4(7) ?
C59 C23 C24 C19 . . . . 177.8(5) ?
C20 C19 C24 C23 . . . . -2.1(7) ?
C6 C19 C24 C23 . . . . 179.0(5) ?
C10 C11 C25 C26 . . . . -15.0(9) ?
C12 C11 C25 C26 . . . . 164.2(5) ?
C10 C11 C25 C30 . . . . 168.8(5) ?
C12 C11 C25 C30 . . . . -12.1(8) ?
C30 C25 C26 C27 . . . . 0.4(8) ?
C11 C25 C26 C27 . . . . -175.8(5) ?
C25 C26 C27 C28 . . . . -4.4(9) ?
C25 C26 C27 C47 . . . . 171.3(5) ?
C26 C27 C28 C29 . . . . 4.6(8) ?
C47 C27 C28 C29 . . . . -171.1(5) ?
C27 C28 C29 C30 . . . . -0.6(8) ?
C27 C28 C29 C32 . . . . 176.7(5) ?
C28 C29 C30 C25 . . . . -3.5(8) ?
C32 C29 C30 C25 . . . . 179.1(5) ?
C28 C29 C30 C15 . . . . 172.4(5) ?
C32 C29 C30 C15 . . . . -5.0(7) ?
C26 C25 C30 C29 . . . . 3.6(8) ?
C11 C25 C30 C29 . . . . 179.9(5) ?
C26 C25 C30 C15 . . . . -172.2(5) ?
C11 C25 C30 C15 . . . . 4.1(8) ?
C16 C15 C30 C29 . . . . 5.1(7) ?
C14 C15 C30 C29 . . . . -171.1(5) ?
C16 C15 C30 C25 . . . . -179.1(5) ?
C14 C15 C30 C25 . . . . 4.7(7) ?
C17 C16 C31 C36 . . . . 0.3(7) ?
C15 C16 C31 C36 . . . . -177.1(5) ?
C17 C16 C31 C32 . . . . 176.4(5) ?
C15 C16 C31 C32 . . . . -1.0(7) ?
C36 C31 C32 C33 . . . . 0.1(7) ?
C16 C31 C32 C33 . . . . -176.1(5) ?
C36 C31 C32 C29 . . . . 177.3(5) ?
C16 C31 C32 C29 . . . . 1.1(7) ?
C28 C29 C32 C33 . . . . 1.7(8) ?
C30 C29 C32 C33 . . . . 179.0(5) ?
C28 C29 C32 C31 . . . . -175.4(5) ?
C30 C29 C32 C31 . . . . 1.9(8) ?
C31 C32 C33 C34 . . . . -0.1(8) ?
C29 C32 C33 C34 . . . . -177.2(5) ?
C32 C33 C34 C35 . . . . -1.1(9) ?
C32 C33 C34 C51 . . . . 174.3(5) ?
C33 C34 C35 C36 . . . . 2.4(8) ?
C51 C34 C35 C36 . . . . -173.0(5) ?
C32 C31 C36 C35 . . . . 1.1(8) ?
C16 C31 C36 C35 . . . . 177.2(5) ?
C32 C31 C36 C38 . . . . -175.9(5) ?
C16 C31 C36 C38 . . . . 0.2(7) ?
C34 C35 C36 C31 . . . . -2.4(8) ?
C34 C35 C36 C38 . . . . 174.6(5) ?
C16 C17 C37 C42 . . . . 179.7(4) ?
C18 C17 C37 C42 . . . . -4.6(7) ?
C16 C17 C37 C38 . . . . -3.0(7) ?
C18 C17 C37 C38 . . . . 172.7(5) ?
C42 C37 C38 C39 . . . . 5.3(7) ?
C17 C37 C38 C39 . . . . -172.0(5) ?
C42 C37 C38 C36 . . . . -179.3(5) ?
C17 C37 C38 C36 . . . . 3.4(7) ?
C31 C36 C38 C39 . . . . 173.1(5) ?
C35 C36 C38 C39 . . . . -3.9(8) ?
C31 C36 C38 C37 . . . . -2.1(7) ?
C35 C36 C38 C37 . . . . -179.1(5) ?
C37 C38 C39 C40 . . . . -1.8(8) ?
C36 C38 C39 C40 . . . . -177.1(5) ?
C38 C39 C40 C41 . . . . -1.2(8) ?
C38 C39 C40 C55 . . . . 174.9(5) ?
C39 C40 C41 C42 . . . . 0.8(8) ?
C55 C40 C41 C42 . . . . -175.2(5) ?
C40 C41 C42 C37 . . . . 2.6(8) ?
C40 C41 C42 C21 . . . . -179.5(5) ?
C38 C37 C42 C41 . . . . -5.8(7) ?
C17 C37 C42 C41 . . . . 171.6(5) ?
C38 C37 C42 C21 . . . . 176.4(5) ?
C17 C37 C42 C21 . . . . -6.3(7) ?
C20 C21 C42 C41 . . . . -162.3(5) ?
C22 C21 C42 C41 . . . . 16.8(7) ?
C20 C21 C42 C37 . . . . 15.5(7) ?
C22 C21 C42 C37 . . . . -165.4(5) ?
C8 C9 C43 C45 . . . . -159.8(7) ?
C10 C9 C43 C45 . . . . 24.1(10) ?
C8 C9 C43 C46 . . . . -39.0(9) ?
C10 C9 C43 C46 . . . . 144.9(7) ?
C8 C9 C43 C44 . . . . 79.6(8) ?
C10 C9 C43 C44 . . . . -96.6(8) ?
C26 C27 C47 C49 . . . . 56.8(7) ?
C28 C27 C47 C49 . . . . -127.6(6) ?
C26 C27 C47 C48 . . . . -62.7(7) ?
C28 C27 C47 C48 . . . . 113.0(6) ?
C26 C27 C47 C50 . . . . 177.3(5) ?
C28 C27 C47 C50 . . . . -7.1(8) ?
C33 C34 C51 C52 . . . . 38.6(8) ?
C35 C34 C51 C52 . . . . -146.1(6) ?
C33 C34 C51 C54 . . . . 162.1(7) ?
C35 C34 C51 C54 . . . . -22.6(9) ?
C33 C34 C51 C53 . . . . -79.8(8) ?
C35 C34 C51 C53 . . . . 95.5(7) ?
C41 C40 C55 C56 . . . . -137.6(6) ?
C39 C40 C55 C56 . . . . 46.5(7) ?
C41 C40 C55 C58 . . . . -16.2(8) ?
C39 C40 C55 C58 . . . . 168.0(5) ?
C41 C40 C55 C57 . . . . 102.8(6) ?
C39 C40 C55 C57 . . . . -73.0(7) ?
C24 C23 C59 C62 . . . . 80.5(7) ?
C22 C23 C59 C62 . . . . -96.2(7) ?
C24 C23 C59 C61 . . . . -37.4(8) ?
C22 C23 C59 C61 . . . . 145.9(7) ?
C24 C23 C59 C60 . . . . -158.0(7) ?
C22 C23 C59 C60 . . . . 25.3(8) ?
C2 C1 C63 C68 . . . . 106.3(5) ?
C6 C1 C63 C68 . . . . -77.4(7) ?
C2 C1 C63 C64 . . . . -71.8(5) ?
C6 C1 C63 C64 . . . . 104.5(5) ?
C68 C63 C64 C65 . . . . 10.5(6) ?
C1 C63 C64 C65 . . . . -171.2(4) ?
C68 C63 C64 C64 . . . 4_556 -173.9(4) ?
C1 C63 C64 C64 . . . 4_556 4.4(6) ?
C63 C64 C65 C66 . . . . 0.5(7) ?
C64 C64 C65 C66 4_556 . . . -175.3(5) ?
C64 C65 C66 C67 . . . . -10.2(7) ?
C64 C65 C66 C69 . . . . 168.8(5) ?
C65 C66 C67 C68 . . . . 9.1(7) ?
C69 C66 C67 C68 . . . . -169.9(4) ?
C65 C66 C67 C75 . . . . -170.5(4) ?
C69 C66 C67 C75 . . . . 10.6(7) ?
C64 C63 C68 C67 . . . . -11.2(6) ?
C1 C63 C68 C67 . . . . 170.8(4) ?
C64 C63 C68 C81 . . . . 167.6(4) ?
C1 C63 C68 C81 . . . . -10.4(7) ?
C66 C67 C68 C63 . . . . 1.5(6) ?
C75 C67 C68 C63 . . . . -179.0(4) ?
C66 C67 C68 C81 . . . . -177.4(4) ?
C75 C67 C68 C81 . . . . 2.1(6) ?
C65 C66 C69 C74 . . . . 172.7(5) ?
C67 C66 C69 C74 . . . . -8.4(7) ?
C65 C66 C69 C70 . . . . -11.4(7) ?
C67 C66 C69 C70 . . . . 167.5(5) ?
C74 C69 C70 C71 . . . . -0.6(8) ?
C66 C69 C70 C71 . . . . -176.5(5) ?
C69 C70 C71 C72 . . . . -0.8(9) ?
C69 C70 C71 C105 . . . . 176.7(6) ?
C70 C71 C72 C73 . . . . -0.5(10) ?
C105 C71 C72 C73 . . . . -178.0(6) ?
C71 C72 C73 C74 . . . . 3.2(10) ?
C71 C72 C73 C87 . . . . -178.3(6) ?
C70 C69 C74 C73 . . . . 3.3(8) ?
C66 C69 C74 C73 . . . . 179.2(5) ?
C70 C69 C74 C76 . . . . -176.4(5) ?
C66 C69 C74 C76 . . . . -0.5(7) ?
C72 C73 C74 C69 . . . . -4.5(8) ?
C87 C73 C74 C69 . . . . 176.9(5) ?
C72 C73 C74 C76 . . . . 175.2(5) ?
C87 C73 C74 C76 . . . . -3.4(8) ?
C66 C67 C75 C76 . . . . -4.3(6) ?
C68 C67 C75 C76 . . . . 176.2(4) ?
C66 C67 C75 C80 . . . . 173.3(4) ?
C68 C67 C75 C80 . . . . -6.3(6) ?
C80 C75 C76 C77 . . . . 1.2(7) ?
C67 C75 C76 C77 . . . . 178.8(4) ?
C80 C75 C76 C74 . . . . 178.0(4) ?
C67 C75 C76 C74 . . . . -4.4(7) ?
C69 C74 C76 C75 . . . . 6.8(7) ?
C73 C74 C76 C75 . . . . -172.9(5) ?
C69 C74 C76 C77 . . . . -176.4(4) ?
C73 C74 C76 C77 . . . . 4.0(7) ?
C75 C76 C77 C78 . . . . -3.3(7) ?
C74 C76 C77 C78 . . . . 179.8(5) ?
C75 C76 C77 C92 . . . . 177.1(5) ?
C74 C76 C77 C92 . . . . 0.3(7) ?
C76 C77 C78 C79 . . . . 3.3(8) ?
C92 C77 C78 C79 . . . . -177.2(5) ?
C76 C77 C78 C93 . . . . -175.3(5) ?
C92 C77 C78 C93 . . . . 4.2(8) ?
C77 C78 C79 C80 . . . . -1.1(8) ?
C93 C78 C79 C80 . . . . 177.5(5) ?
C77 C78 C79 C99 . . . . 179.3(5) ?
C93 C78 C79 C99 . . . . -2.2(8) ?
C78 C79 C80 C75 . . . . -1.0(7) ?
C99 C79 C80 C75 . . . . 178.6(4) ?
C78 C79 C80 C82 . . . . 176.4(5) ?
C99 C79 C80 C82 . . . . -3.9(7) ?
C76 C75 C80 C79 . . . . 0.9(7) ?
C67 C75 C80 C79 . . . . -176.6(4) ?
C76 C75 C80 C82 . . . . -176.6(4) ?
C67 C75 C80 C82 . . . . 5.9(7) ?
C63 C68 C81 C86 . . . . 0.5(7) ?
C67 C68 C81 C86 . . . . 179.3(4) ?
C63 C68 C81 C82 . . . . -176.4(4) ?
C67 C68 C81 C82 . . . . 2.4(6) ?
C86 C81 C82 C83 . . . . 0.2(7) ?
C68 C81 C82 C83 . . . . 177.3(4) ?
C86 C81 C82 C80 . . . . -179.8(4) ?
C68 C81 C82 C80 . . . . -2.7(7) ?
C79 C80 C82 C83 . . . . 1.0(7) ?
C75 C80 C82 C83 . . . . 178.5(4) ?
C79 C80 C82 C81 . . . . -179.0(4) ?
C75 C80 C82 C81 . . . . -1.5(7) ?
C81 C82 C83 C84 . . . . 2.8(7) ?
C80 C82 C83 C84 . . . . -177.2(4) ?
C81 C82 C83 C104 . . . . -178.1(4) ?
C80 C82 C83 C104 . . . . 1.9(7) ?
C82 C83 C84 C85 . . . . -2.9(8) ?
C104 C83 C84 C85 . . . . 178.1(5) ?
C83 C84 C85 C86 . . . . -0.2(8) ?
C83 C84 C85 C121 . . . . 178.9(5) ?
C84 C85 C86 C81 . . . . 3.5(8) ?
C121 C85 C86 C81 . . . . -175.7(5) ?
C82 C81 C86 C85 . . . . -3.4(7) ?
C68 C81 C86 C85 . . . . 179.5(5) ?
C72 C73 C87 C88 . . . . 1.4(9) ?
C74 C73 C87 C88 . . . . 180.0(6) ?
C72 C73 C87 C92 . . . . -179.9(6) ?
C74 C73 C87 C92 . . . . -1.4(8) ?
C92 C87 C88 C89 . . . . 1.1(10) ?
C73 C87 C88 C89 . . . . 179.7(7) ?
C87 C88 C89 C90 . . . . -1.8(11) ?
C87 C88 C89 C109 . . . . 177.4(7) ?
C88 C89 C90 C91 . . . . 0.7(11) ?
C109 C89 C90 C91 . . . . -178.5(7) ?
C89 C90 C91 C92 . . . . 1.0(11) ?
C89 C90 C91 C94 . . . . -178.6(7) ?
C88 C87 C92 C91 . . . . 0.8(9) ?
C73 C87 C92 C91 . . . . -177.9(5) ?
C88 C87 C92 C77 . . . . -175.8(6) ?
C73 C87 C92 C77 . . . . 5.6(9) ?
C90 C91 C92 C87 . . . . -1.8(9) ?
C94 C91 C92 C87 . . . . 177.9(6) ?
C90 C91 C92 C77 . . . . 174.8(6) ?
C94 C91 C92 C77 . . . . -5.5(9) ?
C78 C77 C92 C87 . . . . 175.4(5) ?
C76 C77 C92 C87 . . . . -5.1(8) ?
C78 C77 C92 C91 . . . . -1.1(8) ?
C76 C77 C92 C91 . . . . 178.5(5) ?
C79 C78 C93 C98 . . . . -1.3(8) ?
C77 C78 C93 C98 . . . . 177.3(5) ?
C79 C78 C93 C94 . . . . -179.2(5) ?
C77 C78 C93 C94 . . . . -0.6(8) ?
C98 C93 C94 C95 . . . . -5.5(10) ?
C78 C93 C94 C95 . . . . 172.4(7) ?
C98 C93 C94 C91 . . . . 176.2(6) ?
C78 C93 C94 C91 . . . . -5.8(9) ?
C90 C91 C94 C95 . . . . 10.4(11) ?
C92 C91 C94 C95 . . . . -169.3(7) ?
C90 C91 C94 C93 . . . . -171.4(6) ?
C92 C91 C94 C93 . . . . 8.9(10) ?
C93 C94 C95 C96 . . . . 1.6(13) ?
C91 C94 C95 C96 . . . . 179.8(8) ?
C94 C95 C96 C97 . . . . 2.4(14) ?
C94 C95 C96 C113 . . . . -168.8(10) ?
C95 C96 C97 C98 . . . . -2.6(13) ?
C113 C96 C97 C98 . . . . 169.0(9) ?
C96 C97 C98 C93 . . . . -1.3(12) ?
C96 C97 C98 C100 . . . . -178.7(7) ?
C94 C93 C98 C97 . . . . 5.3(10) ?
C78 C93 C98 C97 . . . . -172.6(6) ?
C94 C93 C98 C100 . . . . -177.2(6) ?
C78 C93 C98 C100 . . . . 4.9(9) ?
C78 C79 C99 C100 . . . . 1.9(7) ?
C80 C79 C99 C100 . . . . -177.7(5) ?
C78 C79 C99 C104 . . . . -176.4(5) ?
C80 C79 C99 C104 . . . . 4.0(7) ?
C104 C99 C100 C101 . . . . -2.2(8) ?
C79 C99 C100 C101 . . . . 179.5(5) ?
C104 C99 C100 C98 . . . . -180.0(5) ?
C79 C99 C100 C98 . . . . 1.7(8) ?
C97 C98 C100 C99 . . . . 172.3(6) ?
C93 C98 C100 C99 . . . . -5.1(9) ?
C97 C98 C100 C101 . . . . -5.4(10) ?
C93 C98 C100 C101 . . . . 177.1(6) ?
C99 C100 C101 C102 . . . . 0.7(8) ?
C98 C100 C101 C102 . . . . 178.5(5) ?
C100 C101 C102 C103 . . . . -0.1(8) ?
C100 C101 C102 C117 . . . . -176.2(5) ?
C101 C102 C103 C104 . . . . 1.1(8) ?
C117 C102 C103 C104 . . . . 177.2(5) ?
C102 C103 C104 C99 . . . . -2.6(8) ?
C102 C103 C104 C83 . . . . -179.9(5) ?
C100 C99 C104 C103 . . . . 3.1(7) ?
C79 C99 C104 C103 . . . . -178.6(5) ?
C100 C99 C104 C83 . . . . -179.5(5) ?
C79 C99 C104 C83 . . . . -1.2(7) ?
C82 C83 C104 C103 . . . . 175.6(5) ?
C84 C83 C104 C103 . . . . -5.4(7) ?
C82 C83 C104 C99 . . . . -1.7(7) ?
C84 C83 C104 C99 . . . . 177.3(5) ?
C72 C71 C105 C108 . . . . -167.1(8) ?
C70 C71 C105 C108 . . . . 15.5(10) ?
C72 C71 C105 C107 . . . . -46.9(9) ?
C70 C71 C105 C107 . . . . 135.7(6) ?
C72 C71 C105 C106 . . . . 71.8(8) ?
C70 C71 C105 C106 . . . . -105.6(7) ?
C88 C89 C109 C110 . . . . 147.6(11) ?
C90 C89 C109 C110 . . . . -33.1(13) ?
C88 C89 C109 C112 . . . . -0.9(14) ?
C90 C89 C109 C112 . . . . 178.3(11) ?
C88 C89 C109 C111 . . . . -106.6(12) ?
C90 C89 C109 C111 . . . . 72.7(12) ?
C97 C96 C113 C116 . . . . 41.5(14) ?
C95 C96 C113 C116 . . . . -147.5(9) ?
C97 C96 C113 C115 . . . . -176.4(9) ?
C95 C96 C113 C115 . . . . -5.3(16) ?
C97 C96 C113 C114 . . . . -69.0(11) ?
C95 C96 C113 C114 . . . . 102.1(11) ?
C101 C102 C117 C119 . . . . 87.4(7) ?
C103 C102 C117 C119 . . . . -88.5(6) ?
C101 C102 C117 C118 . . . . -32.3(7) ?
C103 C102 C117 C118 . . . . 151.7(5) ?
C101 C102 C117 C120 . . . . -152.3(6) ?
C103 C102 C117 C120 . . . . 31.7(7) ?
C84 C85 C121 C123 . . . . -118.5(6) ?
C86 C85 C121 C123 . . . . 60.7(7) ?
C84 C85 C121 C122 . . . . 3.7(8) ?
C86 C85 C121 C122 . . . . -177.1(6) ?
C84 C85 C121 C124 . . . . 122.3(6) ?
C86 C85 C121 C124 . . . . -58.6(7) ?
