#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:02:35 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126076.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_7126076
loop_
_publ_author_name
'Yu, Jie'
'Tang, Chunlin'
'Gu, Xinggui'
'Zheng, Xiaoyan'
'Yu, Zhen-Qiang'
'He, Zikai'
'Li, Xin-Gui'
'Tang, Ben Zhong'
_publ_section_title
;
 Highly emissive phenylene-expanded [5]radialene.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3911
_journal_page_last               3914
_journal_paper_doi               10.1039/d0cc00122h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C6 H5 Cl), C100 H70'
_chemical_formula_sum            'C112 H80 Cl2'
_chemical_formula_weight         1496.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc249ry5
_audit_creation_date             2018-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.253(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.9806(9)
_cell_length_b                   24.2530(8)
_cell_length_c                   26.5964(8)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      74.614
_cell_measurement_theta_min      3.645
_cell_volume                     16624.5(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            216484
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.475
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1629 before and 0.1000 after correction. The Ratio of minimum to maximum transmission is 0.5854. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2120
_refine_ls_number_reflns         29528
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0945
_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)+(0.1276P)²+25.0814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18676
_reflns_number_total             29528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00122h2.cif
_cod_data_source_block           cu_1218_3_0m
_cod_depositor_comments          'Adding full bibliography for 7126076.cif.'
_cod_database_code               7126076
_shelxl_version_number           2013-4
_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_max   0.948
_shelx_estimated_absorpt_t_min   0.881
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim C10 \\sim C11 \\sim C12 \\sim C15 \\sim C18 \\sim C21: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
Cl5 \\sim C25 \\sim C26 \\sim C30 \\sim C27 \\sim C29 \\sim C28: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C23 \\sim Cl4 \\sim C19 \\sim C20 \\sim C24 \\sim C21 \\sim C22: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
Cl3 \\sim C13 \\sim C14 \\sim C18 \\sim C15 \\sim C17 \\sim C16: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
Cl6 \\sim C31 \\sim C32 \\sim C36 \\sim C33 \\sim C35 \\sim C34: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
Cl2 \\sim C7 \\sim C8 \\sim C12 \\sim C9 \\sim C11 \\sim C10: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Fixed Sof: Cl2(0.8) Cl6(0.2) C9(0.8) H9(0.8) C10(0.8) H10(0.8) C11(0.8)
 H11(0.8) C12(0.8) H12(0.8) C7(0.8) C8(0.8) H8(0.8) C31(0.2) C32(0.2) H32(0.2)
 C33(0.2) H33(0.2) C34(0.2) H34(0.2) C35(0.2) H35(0.2) C36(0.2) H36(0.2)
 Cl4(0.7) Cl5(0.3) C19(0.7) C20(0.7) H20(0.7) C21(0.7) H21(0.7) C22(0.7)
 H22(0.7) C23(0.7) H23(0.7) C24(0.7) H24(0.7) C27(0.3) H27(0.3) C28(0.3)
 H28(0.3) C29(0.3) H29(0.3) C30(0.3) H30(0.3) C25(0.3) C26(0.3) H26(0.3)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C6(H6), C5(H5), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C8(H8), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C26(H26), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86), C88(H88), C89(H89), C94(H94), C95(H95), C96(H96), C97(H97),
  C98(H98), C100(H100), C101(H101), C102(H102), C103(H103), C104(H104),
 C106(H106), C107(H107), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C118(H118), C119(H119), C120(H120), C121(H121), C122(H122),
 C124(H124), C125(H125), C127(H127), C128(H128), C129(H129), C130(H130),
 C131(H131), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C140(H140), C141(H141), C142(H142), C143(H143), C144(H144), C146(H146),
 C147(H147), C148(H148), C149(H149), C150(H150), C152(H152), C153(H153),
 C158(H158), C159(H159), C160(H160), C161(H161), C162(H162), C164(H164),
 C165(H165), C166(H166), C167(H167), C168(H168), C170(H170), C171(H171),
 C176(H176), C177(H177), C178(H178), C179(H179), C180(H180), C182(H182),
 C183(H183), C184(H184), C185(H185), C186(H186), C188(H188), C189(H189),
 C194(H194), C195(H195), C196(H196), C197(H197), C198(H198), C200(H200),
 C201(H201), C202(H202), C203(H203), C204(H204), C206(H206), C207(H207),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C218(H218),
 C219(H219), C220(H220), C221(H221), C222(H222), C224(H224), C225(H225),
 C227(H227), C228(H228), C229(H229), C230(H230), C231(H231), C232(H232),
 C233(H233), C234(H234), C235(H235), C236(H236)
4.b Fitted hexagon refined as free rotating group:
 C3(C2,C1,C6,C5,C4), C9(C10,C11,C12,C7,C8), C31(C32,C33,C34,C35,C36), C19(C20,
 C21,C22,C23,C24), C27(C28,C29,C30,C25,C26)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.66446(10) 0.29230(8) 0.20422(7) 0.1071(8) Uani 1 1 d . . . . .
C3 C 0.65470(13) 0.20736(13) 0.33006(11) 0.0557(13) Uani 1 1 d . . . . .
H3 H 0.6778 0.1894 0.3554 0.067 Uiso 1 1 calc R . . . .
C2 C 0.67402(11) 0.23414(15) 0.29019(14) 0.0573(14) Uani 1 1 d G . . . .
H2 H 0.7103 0.2345 0.2883 0.069 Uiso 1 1 calc R . . . .
C1 C 0.64026(16) 0.26043(15) 0.25307(12) 0.0696(18) Uani 1 1 d G . . . .
C6 C 0.58719(14) 0.25994(18) 0.25581(13) 0.091(2) Uani 1 1 d G . . . .
H6 H 0.5641 0.2779 0.2304 0.110 Uiso 1 1 calc R . . . .
C5 C 0.56787(11) 0.23316(18) 0.29567(15) 0.084(2) Uani 1 1 d G . . . .
H5 H 0.5316 0.2328 0.2975 0.101 Uiso 1 1 calc R . . . .
C4 C 0.60163(14) 0.20687(14) 0.33280(11) 0.0530(13) Uani 1 1 d G . . . .
H4 H 0.5884 0.1886 0.3600 0.064 Uiso 1 1 calc R . . . .
Cl2 Cl 0.41333(10) 0.23426(7) 0.38805(7) 0.0806(6) Uani 0.8 1 d . U P A 2
Cl6 Cl 0.4305(3) 0.2480(3) 0.5941(4) 0.077(2) Uani 0.2 1 d . U P B 1
C9 C 0.4413(2) 0.28278(16) 0.53135(18) 0.0721(15) Uani 0.8 1 d . U P A 2
H9 H 0.4556 0.3140 0.5496 0.087 Uiso 0.8 1 calc R . P A 2
C10 C 0.4236(2) 0.2382(2) 0.55719(13) 0.0676(16) Uani 0.8 1 d G U P A 2
H10 H 0.4259 0.2389 0.5931 0.081 Uiso 0.8 1 calc R . P A 2
C11 C 0.4027(3) 0.19247(18) 0.53046(17) 0.0618(16) Uani 0.8 1 d G U P A 2
H11 H 0.3906 0.1620 0.5481 0.074 Uiso 0.8 1 calc R . P A 2
C12 C 0.3995(2) 0.19136(16) 0.47790(17) 0.0562(14) Uani 0.8 1 d G U P A 2
H12 H 0.3852 0.1601 0.4596 0.067 Uiso 0.8 1 calc R . P A 2
C7 C 0.4171(2) 0.23595(18) 0.45207(13) 0.0577(13) Uani 0.8 1 d G U P A 2
C8 C 0.4380(2) 0.28167(16) 0.47879(18) 0.0668(15) Uani 0.8 1 d G U P A 2
H8 H 0.4501 0.3121 0.4611 0.080 Uiso 0.8 1 calc R . P A 2
C31 C 0.4221(8) 0.2383(8) 0.5274(6) 0.059(4) Uani 0.2 1 d . U P B 1
C32 C 0.3976(9) 0.1898(8) 0.5100(7) 0.057(4) Uani 0.2 1 d G U P B 1
H32 H 0.3848 0.1651 0.5333 0.068 Uiso 0.2 1 calc R . P B 1
C33 C 0.3917(9) 0.1774(6) 0.4586(8) 0.058(4) Uani 0.2 1 d G U P B 1
H33 H 0.3749 0.1442 0.4467 0.070 Uiso 0.2 1 calc R . P B 1
C34 C 0.4104(8) 0.2134(8) 0.4246(6) 0.061(4) Uani 0.2 1 d G U P B 1
H34 H 0.4064 0.2049 0.3895 0.073 Uiso 0.2 1 calc R . P B 1
C35 C 0.4350(7) 0.2620(7) 0.4420(7) 0.062(4) Uani 0.2 1 d G U P B 1
H35 H 0.4478 0.2866 0.4188 0.074 Uiso 0.2 1 calc R . P B 1
C36 C 0.4409(8) 0.2744(6) 0.4934(8) 0.061(4) Uani 0.2 1 d G U P B 1
H36 H 0.4576 0.3076 0.5053 0.073 Uiso 0.2 1 calc R . P B 1
Cl3 Cl 0.09433(12) 0.26672(9) -0.07804(9) 0.1265(9) Uani 1 1 d . U . C 2
C13 C 0.0951(3) 0.2416(2) -0.0174(2) 0.0679(12) Uani 1 1 d . U . C 2
C14 C 0.1085(2) 0.1880(2) -0.0074(2) 0.0581(11) Uani 1 1 d . U . C 2
H14 H 0.1168 0.1649 -0.0340 0.070 Uiso 1 1 calc R . . C 2
C15 C 0.1102(2) 0.1674(2) 0.0402(2) 0.0572(11) Uani 1 1 d . U . C 2
H15 H 0.1202 0.1301 0.0466 0.069 Uiso 1 1 calc R . . C 2
C16 C 0.0972(2) 0.2010(3) 0.0810(2) 0.0686(12) Uani 1 1 d . U . C 2
H16 H 0.1000 0.1872 0.1146 0.082 Uiso 1 1 calc R . . C 2
C17 C 0.0815(3) 0.2506(3) 0.0707(3) 0.0779(14) Uani 1 1 d . U . C 2
H17 H 0.0702 0.2722 0.0970 0.093 Uiso 1 1 calc R . . C 2
C18 C 0.0803(3) 0.2749(3) 0.0211(3) 0.0776(13) Uani 1 1 d . U . C 2
H18 H 0.0699 0.3121 0.0148 0.093 Uiso 1 1 calc R . . C 2
Cl4 Cl 0.02153(11) 0.77036(14) 0.26459(15) 0.1161(11) Uani 0.7 1 d . U P D 1
Cl5 Cl 0.1966(3) 0.7344(4) 0.2569(3) 0.108(2) Uani 0.3 1 d . U P E 2
C19 C 0.08516(16) 0.7539(2) 0.2747(2) 0.0680(15) Uani 0.7 1 d . U P D 1
C20 C 0.1063(2) 0.7267(2) 0.3185(2) 0.0607(16) Uani 0.7 1 d G U P D 1
H20 H 0.0847 0.7161 0.3431 0.073 Uiso 0.7 1 calc R . P D 1
C21 C 0.1591(2) 0.7151(2) 0.32632(17) 0.0588(15) Uani 0.7 1 d G U P D 1
H21 H 0.1736 0.6966 0.3563 0.071 Uiso 0.7 1 calc R . P D 1
C22 C 0.19075(16) 0.7306(2) 0.2903(2) 0.0640(15) Uani 0.7 1 d G U P D 1
H22 H 0.2268 0.7227 0.2957 0.077 Uiso 0.7 1 calc R . P D 1
C23 C 0.1696(2) 0.7578(2) 0.24651(19) 0.0664(16) Uani 0.7 1 d G U P D 1
H23 H 0.1912 0.7684 0.2219 0.080 Uiso 0.7 1 calc R . P D 1
C24 C 0.1168(2) 0.7694(2) 0.23867(18) 0.0674(16) Uani 0.7 1 d G U P D 1
H24 H 0.1023 0.7879 0.2087 0.081 Uiso 0.7 1 calc R . P D 1
C27 C 0.0482(5) 0.7732(6) 0.2546(5) 0.071(3) Uani 0.3 1 d . U P E 2
H27 H 0.0219 0.7914 0.2326 0.085 Uiso 0.3 1 calc R . P E 2
C28 C 0.0372(4) 0.7527(5) 0.3009(5) 0.069(3) Uani 0.3 1 d G U P E 2
H28 H 0.0034 0.7568 0.3104 0.082 Uiso 0.3 1 calc R . P E 2
C29 C 0.0756(5) 0.7260(6) 0.3331(4) 0.067(3) Uani 0.3 1 d G U P E 2
H29 H 0.0680 0.7120 0.3647 0.080 Uiso 0.3 1 calc R . P E 2
C30 C 0.1250(5) 0.7200(6) 0.3191(4) 0.068(3) Uani 0.3 1 d G U P E 2
H30 H 0.1513 0.7018 0.3411 0.081 Uiso 0.3 1 calc R . P E 2
C25 C 0.1360(5) 0.7405(6) 0.2728(5) 0.071(3) Uani 0.3 1 d G U P E 2
C26 C 0.0976(6) 0.7671(6) 0.2406(4) 0.070(3) Uani 0.3 1 d G U P E 2
H26 H 0.1052 0.7812 0.2090 0.084 Uiso 0.3 1 calc R . P E 2
C37 C 0.54315(14) 0.05778(14) 0.40663(13) 0.0213(7) Uani 1 1 d . . . . .
C38 C 0.55386(14) 0.00529(14) 0.42242(13) 0.0224(8) Uani 1 1 d . . . . .
C39 C 0.52423(14) -0.04373(14) 0.40132(14) 0.0236(8) Uani 1 1 d . . . . .
C40 C 0.51166(15) -0.08508(15) 0.43420(15) 0.0297(9) Uani 1 1 d . . . . .
H40 H 0.5233 -0.0818 0.4694 0.036 Uiso 1 1 calc R . . . .
C41 C 0.48273(17) -0.13068(17) 0.41680(17) 0.0378(10) Uani 1 1 d . . . . .
H41 H 0.4741 -0.1578 0.4401 0.045 Uiso 1 1 calc R . . . .
C42 C 0.46637(19) -0.13680(18) 0.36576(18) 0.0439(11) Uani 1 1 d . . . . .
H42 H 0.4463 -0.1680 0.3538 0.053 Uiso 1 1 calc R . . . .
C43 C 0.4793(2) -0.09719(19) 0.33204(18) 0.0526(14) Uani 1 1 d . . . . .
H43 H 0.4688 -0.1016 0.2967 0.063 Uiso 1 1 calc R . . . .
C44 C 0.5074(2) -0.05150(17) 0.34963(16) 0.0439(12) Uani 1 1 d . . . . .
H44 H 0.5156 -0.0244 0.3261 0.053 Uiso 1 1 calc R . . . .
C45 C 0.59501(14) -0.00756(14) 0.46533(14) 0.0236(8) Uani 1 1 d . . . . .
C46 C 0.63568(15) -0.04235(16) 0.45777(16) 0.0315(9) Uani 1 1 d . . . . .
H46 H 0.6377 -0.0568 0.4249 0.038 Uiso 1 1 calc R . . . .
C47 C 0.67346(17) -0.05655(19) 0.49718(19) 0.0447(11) Uani 1 1 d . . . . .
H47 H 0.7012 -0.0800 0.4910 0.054 Uiso 1 1 calc R . . . .
C48 C 0.6708(2) -0.03657(19) 0.54561(19) 0.0488(12) Uani 1 1 d . . . . .
H48 H 0.6967 -0.0460 0.5727 0.059 Uiso 1 1 calc R . . . .
C49 C 0.6301(2) -0.00285(18) 0.55371(17) 0.0451(12) Uani 1 1 d . . . . .
H49 H 0.6275 0.0103 0.5869 0.054 Uiso 1 1 calc R . . . .
C50 C 0.59255(17) 0.01226(16) 0.51390(15) 0.0329(9) Uani 1 1 d . . . . .
H50 H 0.5651 0.0363 0.5201 0.040 Uiso 1 1 calc R . . . .
C51 C 0.57051(14) 0.10736(14) 0.43035(13) 0.0202(7) Uani 1 1 d . . . . .
C52 C 0.62429(14) 0.11253(14) 0.43940(13) 0.0234(8) Uani 1 1 d . . . . .
H52 H 0.6455 0.0830 0.4308 0.028 Uiso 1 1 calc R . . . .
C53 C 0.64739(14) 0.16024(14) 0.46082(13) 0.0236(8) Uani 1 1 d . . . . .
H53 H 0.6842 0.1629 0.4661 0.028 Uiso 1 1 calc R . . . .
C54 C 0.61753(14) 0.20425(14) 0.47462(13) 0.0231(8) Uani 1 1 d . . . . .
C55 C 0.63989(14) 0.25630(15) 0.49795(14) 0.0245(8) Uani 1 1 d . . . . .
C56 C 0.67839(14) 0.25767(15) 0.53792(14) 0.0259(8) Uani 1 1 d . . . . .
C57 C 0.69706(15) 0.20719(16) 0.56625(14) 0.0282(8) Uani 1 1 d . . . . .
C58 C 0.66178(17) 0.16977(18) 0.58227(15) 0.0350(10) Uani 1 1 d . . . . .
H58 H 0.6256 0.1770 0.5754 0.042 Uiso 1 1 calc R . . . .
C59 C 0.6787(2) 0.12223(19) 0.60811(16) 0.0460(12) Uani 1 1 d . . . . .
H59 H 0.6543 0.0972 0.6189 0.055 Uiso 1 1 calc R . . . .
C60 C 0.7315(2) 0.1112(2) 0.61822(18) 0.0525(13) Uani 1 1 d . . . . .
H60 H 0.7432 0.0781 0.6350 0.063 Uiso 1 1 calc R . . . .
C61 C 0.76667(19) 0.1488(2) 0.60365(17) 0.0461(12) Uani 1 1 d . . . . .
H61 H 0.8028 0.1420 0.6112 0.055 Uiso 1 1 calc R . . . .
C62 C 0.74945(17) 0.19677(18) 0.57804(16) 0.0364(10) Uani 1 1 d . . . . .
H62 H 0.7740 0.2226 0.5686 0.044 Uiso 1 1 calc R . . . .
C63 C 0.70274(15) 0.31061(16) 0.55753(16) 0.0312(9) Uani 1 1 d . . . . .
C64 C 0.71872(15) 0.35057(17) 0.52523(18) 0.0375(10) Uani 1 1 d . . . . .
H64 H 0.7152 0.3438 0.4898 0.045 Uiso 1 1 calc R . . . .
C65 C 0.73972(18) 0.40007(19) 0.5442(2) 0.0529(14) Uani 1 1 d . . . . .
H65 H 0.7507 0.4269 0.5218 0.063 Uiso 1 1 calc R . . . .
C66 C 0.7446(2) 0.4101(2) 0.5954(3) 0.0675(19) Uani 1 1 d . . . . .
H66 H 0.7579 0.4445 0.6083 0.081 Uiso 1 1 calc R . . . .
C67 C 0.7305(2) 0.3709(2) 0.6281(2) 0.0592(16) Uani 1 1 d . . . . .
H67 H 0.7349 0.3778 0.6636 0.071 Uiso 1 1 calc R . . . .
C68 C 0.70983(18) 0.3207(2) 0.60933(17) 0.0437(11) Uani 1 1 d . . . . .
H68 H 0.7005 0.2934 0.6321 0.052 Uiso 1 1 calc R . . . .
C69 C 0.61536(14) 0.30735(14) 0.47524(14) 0.0229(8) Uani 1 1 d . . . . .
C70 C 0.60950(15) 0.31502(15) 0.42261(14) 0.0262(8) Uani 1 1 d . . . . .
H70 H 0.6228 0.2882 0.4017 0.031 Uiso 1 1 calc R . . . .
C71 C 0.58466(15) 0.36098(14) 0.40071(14) 0.0254(8) Uani 1 1 d . . . . .
H71 H 0.5807 0.3648 0.3649 0.030 Uiso 1 1 calc R . . . .
C72 C 0.56522(14) 0.40196(14) 0.43000(14) 0.0229(8) Uani 1 1 d . . . . .
C73 C 0.53588(14) 0.44935(15) 0.40495(14) 0.0239(8) Uani 1 1 d . . . . .
C74 C 0.54308(15) 0.50302(14) 0.42018(14) 0.0246(8) Uani 1 1 d . . . . .
C75 C 0.50709(16) 0.54729(15) 0.39858(14) 0.0290(9) Uani 1 1 d . . . . .
C76 C 0.45373(17) 0.54360(17) 0.39957(15) 0.0355(10) Uani 1 1 d . . . . .
H76 H 0.4396 0.5120 0.4140 0.043 Uiso 1 1 calc R . . . .
C77 C 0.4210(2) 0.5857(2) 0.37966(18) 0.0497(13) Uani 1 1 d . . . . .
H77 H 0.3846 0.5827 0.3807 0.060 Uiso 1 1 calc R . . . .
C78 C 0.4407(2) 0.6317(2) 0.35851(18) 0.0570(15) Uani 1 1 d . . . . .
H78 H 0.4182 0.6602 0.3447 0.068 Uiso 1 1 calc R . . . .
C79 C 0.4932(3) 0.63567(19) 0.35764(18) 0.0602(16) Uani 1 1 d . . . . .
H79 H 0.5068 0.6671 0.3427 0.072 Uiso 1 1 calc R . . . .
C80 C 0.5269(2) 0.59467(16) 0.37817(17) 0.0426(11) Uani 1 1 d . . . . .
H80 H 0.5632 0.5989 0.3783 0.051 Uiso 1 1 calc R . . . .
C81 C 0.58685(15) 0.52119(15) 0.45837(15) 0.0272(8) Uani 1 1 d . . . . .
C82 C 0.63691(16) 0.50295(16) 0.45703(17) 0.0347(10) Uani 1 1 d . . . . .
H82 H 0.6438 0.4770 0.4320 0.042 Uiso 1 1 calc R . . . .
C83 C 0.67754(17) 0.52202(18) 0.4918(2) 0.0443(11) Uani 1 1 d . . . . .
H83 H 0.7119 0.5095 0.4899 0.053 Uiso 1 1 calc R . . . .
C84 C 0.66830(19) 0.5588(2) 0.5289(2) 0.0528(13) Uani 1 1 d . . . . .
H84 H 0.6959 0.5714 0.5529 0.063 Uiso 1 1 calc R . . . .
C85 C 0.6185(2) 0.5770(2) 0.5308(2) 0.0562(14) Uani 1 1 d . . . . .
H85 H 0.6118 0.6024 0.5564 0.067 Uiso 1 1 calc R . . . .
C86 C 0.57769(17) 0.55901(18) 0.49582(17) 0.0404(11) Uani 1 1 d . . . . .
H86 H 0.5436 0.5724 0.4974 0.048 Uiso 1 1 calc R . . . .
C87 C 0.49665(14) 0.43251(14) 0.36247(13) 0.0232(8) Uani 1 1 d . . . . .
C88 C 0.49057(15) 0.45851(14) 0.31541(14) 0.0257(8) Uani 1 1 d . . . . .
H88 H 0.5117 0.4893 0.3097 0.031 Uiso 1 1 calc R . . . .
C89 C 0.45378(15) 0.43982(15) 0.27664(14) 0.0252(8) Uani 1 1 d . . . . .
H89 H 0.4499 0.4585 0.2450 0.030 Uiso 1 1 calc R . . . .
C90 C 0.42228(14) 0.39398(14) 0.28322(14) 0.0240(8) Uani 1 1 d . . . . .
C91 C 0.38345(14) 0.37207(15) 0.24227(14) 0.0241(8) Uani 1 1 d . . . . .
C92 C 0.35008(15) 0.40481(15) 0.21270(14) 0.0259(8) Uani 1 1 d . . . . .
C93 C 0.31288(15) 0.38385(15) 0.16991(14) 0.0267(8) Uani 1 1 d . . . . .
C94 C 0.32722(17) 0.34712(16) 0.13395(15) 0.0333(9) Uani 1 1 d . . . . .
H94 H 0.3624 0.3358 0.1356 0.040 Uiso 1 1 calc R . . . .
C95 C 0.2910(2) 0.32677(18) 0.09587(17) 0.0442(11) Uani 1 1 d . . . . .
H95 H 0.3016 0.3018 0.0716 0.053 Uiso 1 1 calc R . . . .
C96 C 0.2398(2) 0.3423(2) 0.09275(18) 0.0485(12) Uani 1 1 d . . . . .
H96 H 0.2149 0.3276 0.0670 0.058 Uiso 1 1 calc R . . . .
C97 C 0.22517(19) 0.3797(2) 0.12781(18) 0.0511(13) Uani 1 1 d . . . . .
H97 H 0.1899 0.3908 0.1261 0.061 Uiso 1 1 calc R . . . .
C98 C 0.26161(17) 0.4007(2) 0.16511(17) 0.0429(11) Uani 1 1 d . . . . .
H98 H 0.2513 0.4273 0.1880 0.051 Uiso 1 1 calc R . . . .
C99 C 0.34508(15) 0.46475(15) 0.22375(15) 0.0280(8) Uani 1 1 d . . . . .
C100 C 0.35137(15) 0.50463(16) 0.18730(15) 0.0303(9) Uani 1 1 d . . . . .
H100 H 0.3587 0.4936 0.1547 0.036 Uiso 1 1 calc R . . . .
C101 C 0.34696(17) 0.56040(17) 0.19823(18) 0.0389(10) Uani 1 1 d . . . . .
H101 H 0.3523 0.5872 0.1734 0.047 Uiso 1 1 calc R . . . .
C102 C 0.33497(18) 0.57678(18) 0.24472(19) 0.0457(12) Uani 1 1 d . . . . .
H102 H 0.3318 0.6149 0.2521 0.055 Uiso 1 1 calc R . . . .
C103 C 0.3276(2) 0.53771(19) 0.28066(18) 0.0473(12) Uani 1 1 d . . . . .
H103 H 0.3186 0.5490 0.3126 0.057 Uiso 1 1 calc R . . . .
C104 C 0.33313(17) 0.48225(17) 0.27062(16) 0.0370(10) Uani 1 1 d . . . . .
H104 H 0.3287 0.4558 0.2961 0.044 Uiso 1 1 calc R . . . .
C105 C 0.38237(15) 0.31031(15) 0.23940(14) 0.0258(8) Uani 1 1 d . . . . .
C106 C 0.42843(15) 0.28068(16) 0.23972(16) 0.0320(9) Uani 1 1 d . . . . .
H106 H 0.4601 0.2999 0.2383 0.038 Uiso 1 1 calc R . . . .
C107 C 0.42868(15) 0.22386(15) 0.24200(16) 0.0307(9) Uani 1 1 d . . . . .
H107 H 0.4607 0.2047 0.2426 0.037 Uiso 1 1 calc R . . . .
C108 C 0.38317(14) 0.19387(15) 0.24342(13) 0.0236(8) Uani 1 1 d . . . . .
C109 C 0.38389(14) 0.13218(15) 0.24709(14) 0.0244(8) Uani 1 1 d . . . . .
C110 C 0.35145(14) 0.10025(15) 0.21542(14) 0.0234(8) Uani 1 1 d . . . . .
C111 C 0.31670(15) 0.12320(14) 0.17139(14) 0.0246(8) Uani 1 1 d . . . . .
C112 C 0.33677(16) 0.15524(16) 0.13480(15) 0.0314(9) Uani 1 1 d . . . . .
H112 H 0.3727 0.1642 0.1387 0.038 Uiso 1 1 calc R . . . .
C113 C 0.30447(18) 0.17409(18) 0.09270(16) 0.0402(10) Uani 1 1 d . . . . .
H113 H 0.3186 0.1951 0.0675 0.048 Uiso 1 1 calc R . . . .
C114 C 0.25183(19) 0.16253(19) 0.08713(17) 0.0443(11) Uani 1 1 d . . . . .
H114 H 0.2298 0.1760 0.0586 0.053 Uiso 1 1 calc R . . . .
C115 C 0.23171(17) 0.13133(18) 0.12348(17) 0.0390(10) Uani 1 1 d . . . . .
H115 H 0.1955 0.1240 0.1203 0.047 Uiso 1 1 calc R . . . .
C116 C 0.26423(16) 0.11068(16) 0.16463(15) 0.0317(9) Uani 1 1 d . . . . .
H116 H 0.2503 0.0877 0.1885 0.038 Uiso 1 1 calc R . . . .
C117 C 0.34960(15) 0.03875(15) 0.22021(15) 0.0269(8) Uani 1 1 d . . . . .
C118 C 0.3529(2) 0.00787(18) 0.17662(19) 0.0500(13) Uani 1 1 d . . . . .
H118 H 0.3568 0.0261 0.1457 0.060 Uiso 1 1 calc R . . . .
C119 C 0.3508(2) -0.04939(19) 0.1777(2) 0.0619(16) Uani 1 1 d . . . . .
H119 H 0.3534 -0.0700 0.1478 0.074 Uiso 1 1 calc R . . . .
C120 C 0.3448(2) -0.07615(19) 0.2224(2) 0.0532(13) Uani 1 1 d . . . . .
H120 H 0.3442 -0.1153 0.2237 0.064 Uiso 1 1 calc R . . . .
C121 C 0.3396(2) -0.0458(2) 0.2648(2) 0.0602(16) Uani 1 1 d . . . . .
H121 H 0.3347 -0.0643 0.2953 0.072 Uiso 1 1 calc R . . . .
C122 C 0.34149(19) 0.01199(18) 0.26409(17) 0.0433(11) Uani 1 1 d . . . . .
H122 H 0.3372 0.0325 0.2937 0.052 Uiso 1 1 calc R . . . .
C123 C 0.42343(14) 0.10922(14) 0.28773(14) 0.0231(8) Uani 1 1 d . . . . .
C124 C 0.47404(15) 0.09876(15) 0.27743(14) 0.0269(8) Uani 1 1 d . . . . .
H124 H 0.4824 0.1032 0.2439 0.032 Uiso 1 1 calc R . . . .
C125 C 0.51207(15) 0.08189(15) 0.31571(14) 0.0256(8) Uani 1 1 d . . . . .
H125 H 0.5466 0.0766 0.3084 0.031 Uiso 1 1 calc R . . . .
C126 C 0.50053(14) 0.07251(14) 0.36477(13) 0.0217(8) Uani 1 1 d . . . . .
C127 C 0.44977(14) 0.08173(15) 0.37449(14) 0.0250(8) Uani 1 1 d . . . . .
H127 H 0.4408 0.0751 0.4075 0.030 Uiso 1 1 calc R . . . .
C128 C 0.41229(15) 0.10039(15) 0.33669(14) 0.0277(8) Uani 1 1 d . . . . .
H128 H 0.3782 0.1073 0.3445 0.033 Uiso 1 1 calc R . . . .
C129 C 0.33721(15) 0.22365(15) 0.24244(14) 0.0264(8) Uani 1 1 d . . . . .
H129 H 0.3055 0.2043 0.2428 0.032 Uiso 1 1 calc R . . . .
C130 C 0.33660(15) 0.28105(15) 0.24090(14) 0.0252(8) Uani 1 1 d . . . . .
H130 H 0.3047 0.3003 0.2409 0.030 Uiso 1 1 calc R . . . .
C131 C 0.42977(15) 0.36742(15) 0.32958(14) 0.0285(9) Uani 1 1 d . . . . .
H131 H 0.4097 0.3356 0.3348 0.034 Uiso 1 1 calc R . . . .
C132 C 0.46585(16) 0.38619(15) 0.36862(15) 0.0302(9) Uani 1 1 d . . . . .
H132 H 0.4698 0.3673 0.4002 0.036 Uiso 1 1 calc R . . . .
C133 C 0.57047(14) 0.39431(15) 0.48246(14) 0.0244(8) Uani 1 1 d . . . . .
H133 H 0.5573 0.4214 0.5033 0.029 Uiso 1 1 calc R . . . .
C134 C 0.59464(14) 0.34767(15) 0.50467(14) 0.0246(8) Uani 1 1 d . . . . .
H134 H 0.5972 0.3430 0.5404 0.029 Uiso 1 1 calc R . . . .
C135 C 0.56362(14) 0.19942(15) 0.46499(14) 0.0257(8) Uani 1 1 d . . . . .
H135 H 0.5424 0.2290 0.4735 0.031 Uiso 1 1 calc R . . . .
C136 C 0.54065(14) 0.15226(14) 0.44321(14) 0.0237(8) Uani 1 1 d . . . . .
H136 H 0.5039 0.1502 0.4368 0.028 Uiso 1 1 calc R . . . .
C137 C 0.12474(14) 0.12389(14) 0.24317(14) 0.0233(8) Uani 1 1 d . . . . .
C138 C 0.15535(14) 0.09052(15) 0.27447(14) 0.0235(8) Uani 1 1 d . . . . .
C139 C 0.19393(14) 0.11438(15) 0.31548(14) 0.0256(8) Uani 1 1 d . . . . .
C140 C 0.23819(16) 0.14167(18) 0.30531(16) 0.0367(10) Uani 1 1 d . . . . .
H140 H 0.2459 0.1440 0.2714 0.044 Uiso 1 1 calc R . . . .
C141 C 0.27151(17) 0.16573(19) 0.34414(17) 0.0411(11) Uani 1 1 d . . . . .
H141 H 0.3019 0.1841 0.3366 0.049 Uiso 1 1 calc R . . . .
C142 C 0.26078(18) 0.16317(18) 0.39364(17) 0.0400(10) Uani 1 1 d . . . . .
H142 H 0.2829 0.1806 0.4201 0.048 Uiso 1 1 calc R . . . .
C143 C 0.21750(19) 0.1349(2) 0.40396(17) 0.0505(13) Uani 1 1 d . . . . .
H143 H 0.2101 0.1323 0.4379 0.061 Uiso 1 1 calc R . . . .
C144 C 0.18440(18) 0.1101(2) 0.36529(16) 0.0452(12) Uani 1 1 d . . . . .
H144 H 0.1551 0.0900 0.3732 0.054 Uiso 1 1 calc R . . . .
C145 C 0.15191(15) 0.02897(15) 0.27322(14) 0.0255(8) Uani 1 1 d . . . . .
C146 C 0.10602(16) 0.00153(16) 0.27698(16) 0.0331(9) Uani 1 1 d . . . . .
H146 H 0.0752 0.0220 0.2794 0.040 Uiso 1 1 calc R . . . .
C147 C 0.10444(19) -0.05576(17) 0.27719(17) 0.0417(11) Uani 1 1 d . . . . .
H147 H 0.0729 -0.0742 0.2809 0.050 Uiso 1 1 calc R . . . .
C148 C 0.14841(19) -0.08597(17) 0.27208(17) 0.0411(11) Uani 1 1 d . . . . .
H148 H 0.1470 -0.1251 0.2715 0.049 Uiso 1 1 calc R . . . .
C149 C 0.19418(19) -0.05935(18) 0.26781(17) 0.0438(11) Uani 1 1 d . . . . .
H149 H 0.2245 -0.0801 0.2643 0.053 Uiso 1 1 calc R . . . .
C150 C 0.19645(17) -0.00179(17) 0.26867(16) 0.0358(10) Uani 1 1 d . . . . .
H150 H 0.2284 0.0164 0.2662 0.043 Uiso 1 1 calc R . . . .
C151 C 0.08288(14) 0.10449(14) 0.20302(13) 0.0226(8) Uani 1 1 d . . . . .
C152 C 0.09213(14) 0.06978(15) 0.16325(14) 0.0257(8) Uani 1 1 d . . . . .
H152 H 0.1261 0.0559 0.1620 0.031 Uiso 1 1 calc R . . . .
C153 C 0.05253(14) 0.05521(15) 0.12555(14) 0.0264(8) Uani 1 1 d . . . . .
H153 H 0.0602 0.0322 0.0986 0.032 Uiso 1 1 calc R . . . .
C154 C 0.00197(14) 0.07358(15) 0.12641(14) 0.0240(8) Uani 1 1 d . . . . .
C155 C -0.04173(14) 0.06228(15) 0.08496(13) 0.0229(8) Uani 1 1 d . . . . .
C156 C -0.05653(14) 0.01102(15) 0.06952(14) 0.0242(8) Uani 1 1 d . . . . .
C157 C -0.03256(14) -0.04068(15) 0.09283(14) 0.0236(8) Uani 1 1 d . . . . .
C158 C -0.01883(15) -0.08293(16) 0.06167(15) 0.0303(9) Uani 1 1 d . . . . .
H158 H -0.0239 -0.0781 0.0259 0.036 Uiso 1 1 calc R . . . .
C159 C 0.00209(17) -0.13181(18) 0.08187(17) 0.0389(10) Uani 1 1 d . . . . .
H159 H 0.0114 -0.1601 0.0600 0.047 Uiso 1 1 calc R . . . .
C160 C 0.00957(18) -0.13972(18) 0.13369(17) 0.0419(11) Uani 1 1 d . . . . .
H160 H 0.0238 -0.1733 0.1476 0.050 Uiso 1 1 calc R . . . .
C161 C -0.00392(18) -0.09823(18) 0.16517(16) 0.0390(10) Uani 1 1 d . . . . .
H161 H 0.0010 -0.1034 0.2009 0.047 Uiso 1 1 calc R . . . .
C162 C -0.02467(16) -0.04898(16) 0.14502(15) 0.0327(9) Uani 1 1 d . . . . .
H162 H -0.0335 -0.0207 0.1671 0.039 Uiso 1 1 calc R . . . .
C163 C -0.09923(14) 0.00051(15) 0.02729(14) 0.0244(8) Uani 1 1 d . . . . .
C164 C -0.10243(16) 0.02714(17) -0.01944(15) 0.0321(9) Uani 1 1 d . . . . .
H164 H -0.0759 0.0521 -0.0260 0.039 Uiso 1 1 calc R . . . .
C165 C -0.14379(17) 0.01765(19) -0.05629(16) 0.0395(10) Uani 1 1 d . . . . .
H165 H -0.1454 0.0361 -0.0880 0.047 Uiso 1 1 calc R . . . .
C166 C -0.18297(17) -0.01835(18) -0.04771(18) 0.0425(11) Uani 1 1 d . . . . .
H166 H -0.2118 -0.0240 -0.0729 0.051 Uiso 1 1 calc R . . . .
C167 C -0.17978(17) -0.04603(19) -0.00219(18) 0.0421(11) Uani 1 1 d . . . . .
H167 H -0.2063 -0.0713 0.0038 0.051 Uiso 1 1 calc R . . . .
C168 C -0.13811(15) -0.03728(16) 0.03503(16) 0.0317(9) Uani 1 1 d . . . . .
H168 H -0.1360 -0.0571 0.0660 0.038 Uiso 1 1 calc R . . . .
C169 C -0.06683(14) 0.11357(15) 0.06208(13) 0.0237(8) Uani 1 1 d . . . . .
C170 C -0.12052(14) 0.12161(15) 0.05364(13) 0.0242(8) Uani 1 1 d . . . . .
H170 H -0.1431 0.0938 0.0633 0.029 Uiso 1 1 calc R . . . .
C171 C -0.14135(14) 0.16988(15) 0.03119(14) 0.0249(8) Uani 1 1 d . . . . .
H171 H -0.1779 0.1745 0.0259 0.030 Uiso 1 1 calc R . . . .
C172 C -0.10954(14) 0.21146(15) 0.01636(13) 0.0230(8) Uani 1 1 d . . . . .
C173 C -0.13045(14) 0.26471(15) -0.00631(13) 0.0237(8) Uani 1 1 d . . . . .
C174 C -0.16651(15) 0.26741(16) -0.04756(14) 0.0269(8) Uani 1 1 d . . . . .
C175 C -0.19195(14) 0.31952(16) -0.06765(14) 0.0285(9) Uani 1 1 d . . . . .
C176 C -0.20705(15) 0.36066(17) -0.03604(16) 0.0344(9) Uani 1 1 d . . . . .
H176 H -0.2008 0.3560 -0.0003 0.041 Uiso 1 1 calc R . . . .
C177 C -0.23108(17) 0.40836(18) -0.0560(2) 0.0442(11) Uani 1 1 d . . . . .
H177 H -0.2409 0.4362 -0.0340 0.053 Uiso 1 1 calc R . . . .
C178 C -0.24089(18) 0.4156(2) -0.1082(2) 0.0505(14) Uani 1 1 d . . . . .
H178 H -0.2568 0.4485 -0.1219 0.061 Uiso 1 1 calc R . . . .
C179 C -0.22744(17) 0.3749(2) -0.13980(19) 0.0460(12) Uani 1 1 d . . . . .
H179 H -0.2350 0.3794 -0.1755 0.055 Uiso 1 1 calc R . . . .
C180 C -0.20294(16) 0.32722(19) -0.12035(16) 0.0375(10) Uani 1 1 d . . . . .
H180 H -0.1935 0.2996 -0.1428 0.045 Uiso 1 1 calc R . . . .
C181 C -0.18321(15) 0.21764(17) -0.07892(14) 0.0294(9) Uani 1 1 d . . . . .
C182 C -0.14728(17) 0.18566(18) -0.10017(15) 0.0360(10) Uani 1 1 d . . . . .
H182 H -0.1114 0.1938 -0.0926 0.043 Uiso 1 1 calc R . . . .
C183 C -0.1629(2) 0.1418(2) -0.13239(16) 0.0458(12) Uani 1 1 d . . . . .
H183 H -0.1380 0.1207 -0.1472 0.055 Uiso 1 1 calc R . . . .
C184 C -0.2153(2) 0.12918(19) -0.14255(17) 0.0464(12) Uani 1 1 d . . . . .
H184 H -0.2263 0.0993 -0.1644 0.056 Uiso 1 1 calc R . . . .
C185 C -0.25151(19) 0.16023(19) -0.12085(17) 0.0452(11) Uani 1 1 d . . . . .
H185 H -0.2873 0.1510 -0.1272 0.054 Uiso 1 1 calc R . . . .
C186 C -0.23571(17) 0.20460(18) -0.08993(16) 0.0368(10) Uani 1 1 d . . . . .
H186 H -0.2609 0.2264 -0.0761 0.044 Uiso 1 1 calc R . . . .
C187 C -0.10599(14) 0.31400(15) 0.02015(13) 0.0228(8) Uani 1 1 d . . . . .
C188 C -0.08397(15) 0.35573(15) -0.00595(14) 0.0266(8) Uani 1 1 d . . . . .
H188 H -0.0857 0.3537 -0.0418 0.032 Uiso 1 1 calc R . . . .
C189 C -0.05949(14) 0.40038(15) 0.01975(14) 0.0265(8) Uani 1 1 d . . . . .
H189 H -0.0449 0.4287 0.0012 0.032 Uiso 1 1 calc R . . . .
C190 C -0.05605(14) 0.40408(15) 0.07248(14) 0.0246(8) Uani 1 1 d . . . . .
C191 C -0.02626(15) 0.44972(15) 0.10032(14) 0.0263(8) Uani 1 1 d . . . . .
C192 C -0.03646(15) 0.50379(16) 0.08985(15) 0.0287(9) Uani 1 1 d . . . . .
C193 C -0.00098(15) 0.54879(16) 0.10987(15) 0.0293(9) Uani 1 1 d . . . . .
C194 C 0.05200(15) 0.54532(16) 0.10645(14) 0.0280(8) Uani 1 1 d . . . . .
H194 H 0.0652 0.5141 0.0907 0.034 Uiso 1 1 calc R . . . .
C195 C 0.08571(17) 0.58650(17) 0.12554(16) 0.0361(10) Uani 1 1 d . . . . .
H195 H 0.1217 0.5834 0.1229 0.043 Uiso 1 1 calc R . . . .
C196 C 0.06736(19) 0.63187(19) 0.14833(17) 0.0439(11) Uani 1 1 d . . . . .
H196 H 0.0906 0.6599 0.1620 0.053 Uiso 1 1 calc R . . . .
C197 C 0.0150(2) 0.6366(2) 0.1514(2) 0.0540(13) Uani 1 1 d . . . . .
H197 H 0.0020 0.6680 0.1670 0.065 Uiso 1 1 calc R . . . .
C198 C -0.01874(18) 0.59560(18) 0.13173(19) 0.0446(11) Uani 1 1 d . . . . .
H198 H -0.0549 0.5997 0.1333 0.054 Uiso 1 1 calc R . . . .
C199 C -0.08483(15) 0.52006(16) 0.05620(16) 0.0322(9) Uani 1 1 d . . . . .
C200 C -0.13275(15) 0.49974(17) 0.06576(17) 0.0341(9) Uani 1 1 d . . . . .
H200 H -0.1350 0.4769 0.0944 0.041 Uiso 1 1 calc R . . . .
C201 C -0.17720(17) 0.51287(18) 0.03351(18) 0.0422(11) Uani 1 1 d . . . . .
H201 H -0.2099 0.4992 0.0402 0.051 Uiso 1 1 calc R . . . .
C202 C -0.17401(18) 0.5459(2) -0.0084(2) 0.0504(13) Uani 1 1 d . . . . .
H202 H -0.2043 0.5538 -0.0311 0.060 Uiso 1 1 calc R . . . .
C203 C -0.12683(19) 0.5674(2) -0.0170(2) 0.0536(13) Uani 1 1 d . . . . .
H203 H -0.1249 0.5908 -0.0454 0.064 Uiso 1 1 calc R . . . .
C204 C -0.08215(17) 0.55521(18) 0.01539(18) 0.0434(11) Uani 1 1 d . . . . .
H204 H -0.0499 0.5708 0.0097 0.052 Uiso 1 1 calc R . . . .
C205 C 0.01573(15) 0.43021(15) 0.13947(14) 0.0243(8) Uani 1 1 d . . . . .
C206 C 0.02506(15) 0.45379(15) 0.18774(14) 0.0256(8) Uani 1 1 d . . . . .
H206 H 0.0055 0.4851 0.1955 0.031 Uiso 1 1 calc R . . . .
C207 C 0.06197(14) 0.43252(15) 0.22422(13) 0.0242(8) Uani 1 1 d . . . . .
H207 H 0.0669 0.4491 0.2568 0.029 Uiso 1 1 calc R . . . .
C208 C 0.09230(15) 0.38721(14) 0.21464(14) 0.0247(8) Uani 1 1 d . . . . .
C209 C 0.13211(15) 0.36312(15) 0.25369(13) 0.0244(8) Uani 1 1 d . . . . .
C210 C 0.16417(15) 0.39412(15) 0.28633(14) 0.0254(8) Uani 1 1 d . . . . .
C211 C 0.20114(15) 0.36840(15) 0.32736(14) 0.0277(8) Uani 1 1 d . . . . .
C212 C 0.18440(18) 0.3447(2) 0.36923(17) 0.0444(11) Uani 1 1 d . . . . .
H212 H 0.1485 0.3448 0.3729 0.053 Uiso 1 1 calc R . . . .
C213 C 0.2198(2) 0.3203(2) 0.40655(19) 0.0558(14) Uani 1 1 d . . . . .
H213 H 0.2078 0.3038 0.4353 0.067 Uiso 1 1 calc R . . . .
C214 C 0.2717(2) 0.3199(2) 0.40216(19) 0.0521(13) Uani 1 1 d . . . . .
H214 H 0.2957 0.3037 0.4278 0.063 Uiso 1 1 calc R . . . .
C215 C 0.2883(2) 0.3430(3) 0.3605(2) 0.0694(17) Uani 1 1 d . . . . .
H215 H 0.3242 0.3426 0.3569 0.083 Uiso 1 1 calc R . . . .
C216 C 0.25331(18) 0.3671(2) 0.32338(19) 0.0561(14) Uani 1 1 d . . . . .
H216 H 0.2657 0.3831 0.2946 0.067 Uiso 1 1 calc R . . . .
C217 C 0.16564(14) 0.45540(15) 0.28274(14) 0.0252(8) Uani 1 1 d . . . . .
C218 C 0.17273(15) 0.48118(16) 0.23768(15) 0.0313(9) Uani 1 1 d . . . . .
H218 H 0.1794 0.4597 0.2093 0.038 Uiso 1 1 calc R . . . .
C219 C 0.17019(19) 0.53863(18) 0.2336(2) 0.0465(12) Uani 1 1 d . . . . .
H219 H 0.1755 0.5559 0.2026 0.056 Uiso 1 1 calc R . . . .
C220 C 0.1602(2) 0.57012(19) 0.2737(2) 0.0532(13) Uani 1 1 d . . . . .
H220 H 0.1579 0.6091 0.2706 0.064 Uiso 1 1 calc R . . . .
C221 C 0.1535(2) 0.54512(19) 0.3184(2) 0.0522(13) Uani 1 1 d . . . . .
H221 H 0.1462 0.5670 0.3462 0.063 Uiso 1 1 calc R . . . .
C222 C 0.15703(17) 0.48822(17) 0.32390(16) 0.0377(10) Uani 1 1 d . . . . .
H222 H 0.1536 0.4717 0.3557 0.045 Uiso 1 1 calc R . . . .
C223 C 0.13357(15) 0.30140(15) 0.25451(14) 0.0256(8) Uani 1 1 d . . . . .
C224 C 0.16295(15) 0.27223(16) 0.22293(16) 0.0308(9) Uani 1 1 d . . . . .
H224 H 0.1853 0.2917 0.2035 0.037 Uiso 1 1 calc R . . . .
C225 C 0.15998(15) 0.21527(16) 0.21945(15) 0.0309(9) Uani 1 1 d . . . . .
H225 H 0.1794 0.1964 0.1969 0.037 Uiso 1 1 calc R . . . .
C226 C 0.12890(14) 0.18544(15) 0.24855(14) 0.0243(8) Uani 1 1 d . . . . .
C227 C 0.10160(17) 0.21429(16) 0.28157(14) 0.0320(9) Uani 1 1 d . . . . .
H227 H 0.0812 0.1946 0.3028 0.038 Uiso 1 1 calc R . . . .
C228 C 0.10341(17) 0.27125(16) 0.28422(15) 0.0326(9) Uani 1 1 d . . . . .
H228 H 0.0837 0.2900 0.3067 0.039 Uiso 1 1 calc R . . . .
C229 C 0.08293(17) 0.36349(16) 0.16645(15) 0.0339(10) Uani 1 1 d . . . . .
H229 H 0.1025 0.3322 0.1588 0.041 Uiso 1 1 calc R . . . .
C230 C 0.04565(16) 0.38468(16) 0.12960(15) 0.0329(9) Uani 1 1 d . . . . .
H230 H 0.0404 0.3679 0.0971 0.039 Uiso 1 1 calc R . . . .
C231 C -0.07777(16) 0.36188(15) 0.09852(15) 0.0296(9) Uani 1 1 d . . . . .
H231 H -0.0754 0.3634 0.1344 0.036 Uiso 1 1 calc R . . . .
C232 C -0.10268(15) 0.31790(15) 0.07281(14) 0.0269(8) Uani 1 1 d . . . . .
H232 H -0.1178 0.2899 0.0913 0.032 Uiso 1 1 calc R . . . .
C233 C -0.05579(14) 0.20399(16) 0.02672(14) 0.0261(8) Uani 1 1 d . . . . .
H233 H -0.0332 0.2324 0.0183 0.031 Uiso 1 1 calc R . . . .
C234 C -0.03510(14) 0.15626(15) 0.04882(14) 0.0267(8) Uani 1 1 d . . . . .
H234 H 0.0015 0.1523 0.0552 0.032 Uiso 1 1 calc R . . . .
C235 C -0.00723(16) 0.10800(18) 0.16627(16) 0.0349(10) Uani 1 1 d . . . . .
H235 H -0.0413 0.1215 0.1679 0.042 Uiso 1 1 calc R . . . .
C236 C 0.03248(16) 0.12295(18) 0.20355(16) 0.0363(10) Uani 1 1 d . . . . .
H236 H 0.0249 0.1465 0.2302 0.044 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 Cl1 119.4(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 Cl1 120.6(3) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C12 C7 Cl2 119.8(3) . . ?
C8 C7 Cl2 120.2(3) . . ?
C8 C7 C12 120.0 . . ?
C7 C8 C9 120.0 . . ?
C32 C31 Cl6 115.9(11) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 Cl6 124.0(11) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C14 C13 Cl3 119.5(5) . . ?
C14 C13 C18 119.8(6) . . ?
C18 C13 Cl3 120.7(5) . . ?
C15 C14 C13 120.8(6) . . ?
C14 C15 C16 120.8(5) . . ?
C17 C16 C15 118.1(6) . . ?
C16 C17 C18 123.1(6) . . ?
C13 C18 C17 117.2(6) . . ?
C20 C19 Cl4 121.4(4) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 Cl4 118.6(4) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C30 C25 Cl5 119.6(9) . . ?
C26 C25 Cl5 120.4(9) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 C27 120.0 . . ?
C38 C37 C51 123.7(3) . . ?
C38 C37 C126 123.5(3) . . ?
C51 C37 C126 112.7(3) . . ?
C37 C38 C39 123.8(3) . . ?
C37 C38 C45 122.0(3) . . ?
C39 C38 C45 114.0(3) . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 C44 116.7(4) . . ?
C44 C39 C38 124.1(3) . . ?
C41 C40 C39 121.7(4) . . ?
C42 C41 C40 120.2(4) . . ?
C41 C42 C43 119.6(4) . . ?
C44 C43 C42 120.0(4) . . ?
C43 C44 C39 121.9(4) . . ?
C46 C45 C38 120.1(3) . . ?
C46 C45 C50 118.1(4) . . ?
C50 C45 C38 121.7(3) . . ?
C47 C46 C45 121.4(4) . . ?
C48 C47 C46 120.2(4) . . ?
C49 C48 C47 118.9(4) . . ?
C48 C49 C50 121.0(4) . . ?
C45 C50 C49 120.4(4) . . ?
C52 C51 C37 123.9(3) . . ?
C52 C51 C136 117.5(3) . . ?
C136 C51 C37 118.6(3) . . ?
C53 C52 C51 121.1(3) . . ?
C52 C53 C54 121.2(3) . . ?
C53 C54 C55 123.8(3) . . ?
C53 C54 C135 117.7(3) . . ?
C135 C54 C55 118.4(3) . . ?
C56 C55 C54 123.6(3) . . ?
C56 C55 C69 122.1(3) . . ?
C69 C55 C54 114.3(3) . . ?
C55 C56 C57 122.3(3) . . ?
C55 C56 C63 121.9(3) . . ?
C57 C56 C63 115.7(3) . . ?
C58 C57 C56 120.4(4) . . ?
C62 C57 C56 121.0(4) . . ?
C62 C57 C58 118.6(4) . . ?
C59 C58 C57 120.9(4) . . ?
C58 C59 C60 120.1(4) . . ?
C61 C60 C59 119.3(4) . . ?
C60 C61 C62 120.4(5) . . ?
C57 C62 C61 120.7(4) . . ?
C64 C63 C56 121.9(4) . . ?
C68 C63 C56 119.7(4) . . ?
C68 C63 C64 118.4(4) . . ?
C65 C64 C63 120.8(5) . . ?
C66 C65 C64 119.8(5) . . ?
C67 C66 C65 120.5(5) . . ?
C66 C67 C68 120.0(5) . . ?
C63 C68 C67 120.4(5) . . ?
C70 C69 C55 120.2(3) . . ?
C70 C69 C134 117.7(3) . . ?
C134 C69 C55 122.0(3) . . ?
C71 C70 C69 121.0(3) . . ?
C70 C71 C72 121.5(3) . . ?
C71 C72 C73 120.0(3) . . ?
C71 C72 C133 117.8(3) . . ?
C133 C72 C73 122.0(3) . . ?
C74 C73 C72 123.9(3) . . ?
C74 C73 C87 122.9(3) . . ?
C87 C73 C72 113.1(3) . . ?
C73 C74 C75 121.0(3) . . ?
C73 C74 C81 123.1(3) . . ?
C75 C74 C81 115.9(3) . . ?
C76 C75 C74 121.6(4) . . ?
C76 C75 C80 118.4(4) . . ?
C80 C75 C74 119.9(4) . . ?
C77 C76 C75 120.6(4) . . ?
C78 C77 C76 120.6(5) . . ?
C79 C78 C77 119.1(5) . . ?
C78 C79 C80 121.4(5) . . ?
C79 C80 C75 119.8(5) . . ?
C82 C81 C74 121.9(3) . . ?
C82 C81 C86 118.4(4) . . ?
C86 C81 C74 119.7(4) . . ?
C81 C82 C83 121.0(4) . . ?
C84 C83 C82 120.5(4) . . ?
C83 C84 C85 119.1(4) . . ?
C84 C85 C86 121.1(4) . . ?
C85 C86 C81 120.0(4) . . ?
C88 C87 C73 123.4(3) . . ?
C88 C87 C132 117.8(3) . . ?
C132 C87 C73 118.7(3) . . ?
C89 C88 C87 120.5(3) . . ?
C88 C89 C90 121.5(3) . . ?
C89 C90 C91 123.0(3) . . ?
C131 C90 C89 117.5(3) . . ?
C131 C90 C91 119.5(3) . . ?
C90 C91 C105 113.6(3) . . ?
C92 C91 C90 122.8(3) . . ?
C92 C91 C105 123.4(3) . . ?
C91 C92 C93 123.5(3) . . ?
C91 C92 C99 121.5(3) . . ?
C93 C92 C99 114.8(3) . . ?
C94 C93 C92 122.7(4) . . ?
C98 C93 C92 119.7(4) . . ?
C98 C93 C94 117.6(4) . . ?
C95 C94 C93 121.0(4) . . ?
C96 C95 C94 120.7(4) . . ?
C95 C96 C97 118.9(4) . . ?
C98 C97 C96 120.2(5) . . ?
C97 C98 C93 121.5(4) . . ?
C100 C99 C92 121.2(3) . . ?
C104 C99 C92 120.6(3) . . ?
C104 C99 C100 118.1(4) . . ?
C101 C100 C99 120.6(4) . . ?
C102 C101 C100 120.3(4) . . ?
C101 C102 C103 119.6(4) . . ?
C102 C103 C104 120.6(4) . . ?
C103 C104 C99 120.8(4) . . ?
C106 C105 C91 120.2(3) . . ?
C130 C105 C91 121.3(3) . . ?
C130 C105 C106 118.2(3) . . ?
C107 C106 C105 121.0(4) . . ?
C106 C107 C108 121.6(4) . . ?
C107 C108 C109 121.3(3) . . ?
C107 C108 C129 117.2(3) . . ?
C129 C108 C109 121.5(3) . . ?
C108 C109 C123 114.8(3) . . ?
C110 C109 C108 121.8(3) . . ?
C110 C109 C123 123.4(3) . . ?
C109 C110 C111 122.7(3) . . ?
C109 C110 C117 122.7(3) . . ?
C111 C110 C117 114.5(3) . . ?
C112 C111 C110 120.8(3) . . ?
C116 C111 C110 120.5(3) . . ?
C116 C111 C112 118.6(4) . . ?
C113 C112 C111 120.3(4) . . ?
C114 C113 C112 120.5(4) . . ?
C115 C114 C113 119.5(4) . . ?
C114 C115 C116 120.2(4) . . ?
C111 C116 C115 120.9(4) . . ?
C118 C117 C110 117.3(4) . . ?
C122 C117 C110 123.5(4) . . ?
C122 C117 C118 119.0(4) . . ?
C119 C118 C117 120.8(5) . . ?
C120 C119 C118 119.8(5) . . ?
C121 C120 C119 119.4(4) . . ?
C120 C121 C122 121.4(5) . . ?
C117 C122 C121 119.5(5) . . ?
C124 C123 C109 120.1(3) . . ?
C128 C123 C109 121.9(3) . . ?
C128 C123 C124 117.9(3) . . ?
C125 C124 C123 120.6(3) . . ?
C124 C125 C126 121.2(4) . . ?
C125 C126 C37 120.3(3) . . ?
C127 C126 C37 121.6(3) . . ?
C127 C126 C125 117.9(3) . . ?
C128 C127 C126 120.9(3) . . ?
C123 C128 C127 121.4(4) . . ?
C130 C129 C108 121.7(4) . . ?
C105 C130 C129 120.3(4) . . ?
C90 C131 C132 121.4(3) . . ?
C131 C132 C87 121.2(3) . . ?
C134 C133 C72 121.0(3) . . ?
C133 C134 C69 121.0(3) . . ?
C136 C135 C54 121.1(3) . . ?
C135 C136 C51 121.4(3) . . ?
C138 C137 C151 124.7(3) . . ?
C138 C137 C226 120.6(3) . . ?
C151 C137 C226 114.6(3) . . ?
C137 C138 C139 120.4(3) . . ?
C137 C138 C145 123.9(3) . . ?
C145 C138 C139 115.7(3) . . ?
C140 C139 C138 122.5(3) . . ?
C144 C139 C138 118.9(3) . . ?
C144 C139 C140 118.5(4) . . ?
C139 C140 C141 120.7(4) . . ?
C142 C141 C140 120.5(4) . . ?
C143 C142 C141 118.8(4) . . ?
C142 C143 C144 120.9(4) . . ?
C139 C144 C143 120.4(4) . . ?
C146 C145 C138 122.0(3) . . ?
C146 C145 C150 118.8(4) . . ?
C150 C145 C138 119.2(3) . . ?
C145 C146 C147 120.6(4) . . ?
C148 C147 C146 120.4(4) . . ?
C149 C148 C147 119.8(4) . . ?
C148 C149 C150 120.3(4) . . ?
C145 C150 C149 120.1(4) . . ?
C152 C151 C137 123.3(3) . . ?
C236 C151 C137 119.5(3) . . ?
C236 C151 C152 117.1(3) . . ?
C153 C152 C151 121.2(3) . . ?
C152 C153 C154 121.5(3) . . ?
C153 C154 C155 123.8(3) . . ?
C153 C154 C235 117.2(3) . . ?
C235 C154 C155 118.7(3) . . ?
C156 C155 C154 123.4(3) . . ?
C156 C155 C169 123.3(3) . . ?
C169 C155 C154 113.3(3) . . ?
C155 C156 C157 123.8(3) . . ?
C155 C156 C163 122.7(3) . . ?
C163 C156 C157 113.4(3) . . ?
C158 C157 C156 119.6(3) . . ?
C158 C157 C162 118.1(4) . . ?
C162 C157 C156 122.3(3) . . ?
C159 C158 C157 121.1(4) . . ?
C160 C159 C158 120.3(4) . . ?
C159 C160 C161 119.3(4) . . ?
C160 C161 C162 120.5(4) . . ?
C161 C162 C157 120.7(4) . . ?
C164 C163 C156 123.0(3) . . ?
C164 C163 C168 118.2(4) . . ?
C168 C163 C156 118.8(3) . . ?
C165 C164 C163 120.6(4) . . ?
C164 C165 C166 120.8(4) . . ?
C167 C166 C165 119.3(4) . . ?
C166 C167 C168 120.5(4) . . ?
C167 C168 C163 120.5(4) . . ?
C170 C169 C155 123.7(3) . . ?
C234 C169 C155 118.6(3) . . ?
C234 C169 C170 117.7(3) . . ?
C171 C170 C169 120.8(3) . . ?
C170 C171 C172 121.2(3) . . ?
C171 C172 C173 122.7(3) . . ?
C171 C172 C233 117.6(3) . . ?
C233 C172 C173 119.5(3) . . ?
C174 C173 C172 123.2(3) . . ?
C174 C173 C187 123.8(3) . . ?
C187 C173 C172 113.0(3) . . ?
C173 C174 C175 124.2(4) . . ?
C173 C174 C181 122.3(3) . . ?
C175 C174 C181 113.5(3) . . ?
C176 C175 C174 122.4(3) . . ?
C176 C175 C180 118.0(4) . . ?
C180 C175 C174 119.6(4) . . ?
C177 C176 C175 120.9(4) . . ?
C176 C177 C178 120.3(5) . . ?
C179 C178 C177 119.5(4) . . ?
C178 C179 C180 120.8(4) . . ?
C179 C180 C175 120.5(5) . . ?
C182 C181 C174 120.9(4) . . ?
C182 C181 C186 118.6(4) . . ?
C186 C181 C174 120.4(4) . . ?
C181 C182 C183 121.2(4) . . ?
C184 C183 C182 119.4(4) . . ?
C183 C184 C185 120.0(4) . . ?
C186 C185 C184 120.2(4) . . ?
C185 C186 C181 120.6(4) . . ?
C188 C187 C173 121.8(3) . . ?
C188 C187 C232 118.3(3) . . ?
C232 C187 C173 119.8(3) . . ?
C187 C188 C189 120.8(4) . . ?
C188 C189 C190 120.7(3) . . ?
C189 C190 C191 120.6(3) . . ?
C231 C190 C189 118.2(3) . . ?
C231 C190 C191 121.0(3) . . ?
C192 C191 C190 122.6(3) . . ?
C192 C191 C205 123.8(3) . . ?
C205 C191 C190 113.6(3) . . ?
C191 C192 C193 122.7(3) . . ?
C191 C192 C199 120.2(3) . . ?
C193 C192 C199 117.1(3) . . ?
C194 C193 C192 120.4(3) . . ?
C198 C193 C192 122.0(4) . . ?
C198 C193 C194 117.5(4) . . ?
C195 C194 C193 121.2(4) . . ?
C196 C195 C194 120.2(4) . . ?
C195 C196 C197 119.6(4) . . ?
C196 C197 C198 120.1(4) . . ?
C193 C198 C197 121.3(4) . . ?
C200 C199 C192 119.9(4) . . ?
C204 C199 C192 120.4(4) . . ?
C204 C199 C200 119.6(4) . . ?
C201 C200 C199 120.0(4) . . ?
C202 C201 C200 120.1(4) . . ?
C203 C202 C201 119.9(4) . . ?
C202 C203 C204 120.5(5) . . ?
C203 C204 C199 119.8(4) . . ?
C206 C205 C191 122.7(3) . . ?
C230 C205 C191 119.8(3) . . ?
C230 C205 C206 117.4(3) . . ?
C207 C206 C205 121.2(3) . . ?
C206 C207 C208 121.8(3) . . ?
C207 C208 C209 122.7(3) . . ?
C207 C208 C229 117.1(3) . . ?
C229 C208 C209 120.2(3) . . ?
C208 C209 C223 114.6(3) . . ?
C210 C209 C208 123.1(3) . . ?
C210 C209 C223 122.3(3) . . ?
C209 C210 C211 121.5(3) . . ?
C209 C210 C217 122.1(3) . . ?
C217 C210 C211 116.3(3) . . ?
C212 C211 C210 121.8(4) . . ?
C212 C211 C216 118.0(4) . . ?
C216 C211 C210 120.2(4) . . ?
C211 C212 C213 120.4(5) . . ?
C214 C213 C212 120.7(5) . . ?
C215 C214 C213 119.0(5) . . ?
C214 C215 C216 120.5(5) . . ?
C211 C216 C215 121.3(5) . . ?
C218 C217 C210 120.9(3) . . ?
C218 C217 C222 118.3(4) . . ?
C222 C217 C210 120.7(4) . . ?
C217 C218 C219 120.4(4) . . ?
C220 C219 C218 120.6(4) . . ?
C219 C220 C221 119.3(4) . . ?
C220 C221 C222 121.3(4) . . ?
C221 C222 C217 119.9(4) . . ?
C224 C223 C209 120.8(3) . . ?
C228 C223 C209 121.3(3) . . ?
C228 C223 C224 117.8(3) . . ?
C225 C224 C223 121.0(4) . . ?
C224 C225 C226 120.9(4) . . ?
C225 C226 C137 120.3(3) . . ?
C227 C226 C137 121.7(3) . . ?
C227 C226 C225 118.0(3) . . ?
C228 C227 C226 121.3(4) . . ?
C227 C228 C223 121.0(4) . . ?
C230 C229 C208 121.4(4) . . ?
C229 C230 C205 121.1(4) . . ?
C232 C231 C190 120.9(4) . . ?
C231 C232 C187 121.0(4) . . ?
C234 C233 C172 121.2(3) . . ?
C233 C234 C169 121.4(4) . . ?
C236 C235 C154 121.1(4) . . ?
C151 C236 C235 121.8(4) . . ?
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 C1 1.699(3) . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
Cl2 C7 1.694(4) . ?
Cl6 C31 1.775(18) . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C7 1.3900 . ?
C7 C8 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
Cl3 C13 1.722(7) . ?
C13 C14 1.363(7) . ?
C13 C18 1.395(8) . ?
C14 C15 1.357(8) . ?
C15 C16 1.431(8) . ?
C16 C17 1.288(8) . ?
C17 C18 1.442(9) . ?
Cl4 C19 1.689(5) . ?
Cl5 C25 1.688(13) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C25 1.3900 . ?
C25 C26 1.3900 . ?
C37 C38 1.358(5) . ?
C37 C51 1.495(5) . ?
C37 C126 1.511(5) . ?
C38 C39 1.487(5) . ?
C38 C45 1.495(5) . ?
C39 C40 1.396(5) . ?
C39 C44 1.402(6) . ?
C40 C41 1.384(6) . ?
C41 C42 1.378(6) . ?
C42 C43 1.384(6) . ?
C43 C44 1.376(6) . ?
C45 C46 1.387(5) . ?
C45 C50 1.387(5) . ?
C46 C47 1.386(6) . ?
C47 C48 1.386(7) . ?
C48 C49 1.376(7) . ?
C49 C50 1.395(6) . ?
C51 C52 1.393(5) . ?
C51 C136 1.404(5) . ?
C52 C53 1.392(5) . ?
C53 C54 1.395(5) . ?
C54 C55 1.492(5) . ?
C54 C135 1.397(5) . ?
C55 C56 1.365(5) . ?
C55 C69 1.485(5) . ?
C56 C57 1.487(5) . ?
C56 C63 1.496(5) . ?
C57 C58 1.394(6) . ?
C57 C62 1.381(6) . ?
C58 C59 1.385(6) . ?
C59 C60 1.388(7) . ?
C60 C61 1.383(7) . ?
C61 C62 1.392(6) . ?
C63 C64 1.393(6) . ?
C63 C68 1.389(6) . ?
C64 C65 1.387(6) . ?
C65 C66 1.374(8) . ?
C66 C67 1.370(9) . ?
C67 C68 1.396(7) . ?
C69 C70 1.401(5) . ?
C69 C134 1.402(5) . ?
C70 C71 1.380(5) . ?
C71 C72 1.396(5) . ?
C72 C73 1.489(5) . ?
C72 C133 1.397(5) . ?
C73 C74 1.369(5) . ?
C73 C87 1.480(5) . ?
C74 C75 1.490(5) . ?
C74 C81 1.492(5) . ?
C75 C76 1.393(6) . ?
C75 C80 1.396(6) . ?
C76 C77 1.391(6) . ?
C77 C78 1.377(8) . ?
C78 C79 1.370(8) . ?
C79 C80 1.390(7) . ?
C81 C82 1.379(6) . ?
C81 C86 1.396(5) . ?
C82 C83 1.392(6) . ?
C83 C84 1.372(7) . ?
C84 C85 1.375(7) . ?
C85 C86 1.389(6) . ?
C87 C88 1.393(5) . ?
C87 C132 1.401(5) . ?
C88 C89 1.390(5) . ?
C89 C90 1.404(5) . ?
C90 C91 1.486(5) . ?
C90 C131 1.383(5) . ?
C91 C92 1.352(5) . ?
C91 C105 1.500(5) . ?
C92 C93 1.487(5) . ?
C92 C99 1.492(5) . ?
C93 C94 1.392(5) . ?
C93 C98 1.384(6) . ?
C94 C95 1.383(6) . ?
C95 C96 1.374(7) . ?
C96 C97 1.388(7) . ?
C97 C98 1.380(7) . ?
C99 C100 1.394(5) . ?
C99 C104 1.388(5) . ?
C100 C101 1.391(6) . ?
C101 C102 1.371(7) . ?
C102 C103 1.376(7) . ?
C103 C104 1.383(6) . ?
C105 C106 1.395(5) . ?
C105 C130 1.390(5) . ?
C106 C107 1.379(5) . ?
C107 C108 1.393(5) . ?
C108 C109 1.499(5) . ?
C108 C129 1.393(5) . ?
C109 C110 1.357(5) . ?
C109 C123 1.501(5) . ?
C110 C111 1.493(5) . ?
C110 C117 1.498(5) . ?
C111 C112 1.397(5) . ?
C111 C116 1.386(5) . ?
C112 C113 1.389(6) . ?
C113 C114 1.385(7) . ?
C114 C115 1.381(7) . ?
C115 C116 1.389(6) . ?
C117 C118 1.392(6) . ?
C117 C122 1.375(6) . ?
C118 C119 1.390(6) . ?
C119 C120 1.380(7) . ?
C120 C121 1.365(7) . ?
C121 C122 1.404(7) . ?
C123 C124 1.400(5) . ?
C123 C128 1.386(5) . ?
C124 C125 1.388(5) . ?
C125 C126 1.394(5) . ?
C126 C127 1.394(5) . ?
C127 C128 1.384(5) . ?
C129 C130 1.393(5) . ?
C131 C132 1.385(5) . ?
C133 C134 1.389(5) . ?
C135 C136 1.383(5) . ?
C137 C138 1.347(5) . ?
C137 C151 1.500(5) . ?
C137 C226 1.502(5) . ?
C138 C139 1.501(5) . ?
C138 C145 1.495(5) . ?
C139 C140 1.383(5) . ?
C139 C144 1.382(6) . ?
C140 C141 1.389(6) . ?
C141 C142 1.381(6) . ?
C142 C143 1.374(6) . ?
C143 C144 1.392(6) . ?
C145 C146 1.380(5) . ?
C145 C150 1.395(6) . ?
C146 C147 1.390(6) . ?
C147 C148 1.378(7) . ?
C148 C149 1.370(7) . ?
C149 C150 1.397(6) . ?
C151 C152 1.396(5) . ?
C151 C236 1.386(5) . ?
C152 C153 1.389(5) . ?
C153 C154 1.390(5) . ?
C154 C155 1.504(5) . ?
C154 C235 1.394(5) . ?
C155 C156 1.350(5) . ?
C155 C169 1.498(5) . ?
C156 C157 1.499(5) . ?
C156 C163 1.497(5) . ?
C157 C158 1.392(5) . ?
C157 C162 1.392(5) . ?
C158 C159 1.384(6) . ?
C159 C160 1.381(6) . ?
C160 C161 1.382(6) . ?
C161 C162 1.390(6) . ?
C163 C164 1.394(5) . ?
C163 C168 1.398(5) . ?
C164 C165 1.379(6) . ?
C165 C166 1.382(7) . ?
C166 C167 1.378(7) . ?
C167 C168 1.388(6) . ?
C169 C170 1.398(5) . ?
C169 C234 1.396(5) . ?
C170 C171 1.392(5) . ?
C171 C172 1.392(5) . ?
C172 C173 1.498(5) . ?
C172 C233 1.401(5) . ?
C173 C174 1.351(5) . ?
C173 C187 1.488(5) . ?
C174 C175 1.493(5) . ?
C174 C181 1.500(5) . ?
C175 C176 1.393(6) . ?
C175 C180 1.407(5) . ?
C176 C177 1.388(6) . ?
C177 C178 1.390(7) . ?
C178 C179 1.369(7) . ?
C179 C180 1.388(6) . ?
C181 C182 1.388(6) . ?
C181 C186 1.395(6) . ?
C182 C183 1.395(6) . ?
C183 C184 1.386(7) . ?
C184 C185 1.387(7) . ?
C185 C186 1.385(6) . ?
C187 C188 1.391(5) . ?
C187 C232 1.395(5) . ?
C188 C189 1.391(5) . ?
C189 C190 1.397(5) . ?
C190 C191 1.492(5) . ?
C190 C231 1.395(5) . ?
C191 C192 1.360(5) . ?
C191 C205 1.487(5) . ?
C192 C193 1.483(5) . ?
C192 C199 1.501(5) . ?
C193 C194 1.393(5) . ?
C193 C198 1.381(6) . ?
C194 C195 1.382(6) . ?
C195 C196 1.371(6) . ?
C196 C197 1.377(7) . ?
C197 C198 1.383(7) . ?
C199 C200 1.392(6) . ?
C199 C204 1.389(6) . ?
C200 C201 1.386(6) . ?
C201 C202 1.384(7) . ?
C202 C203 1.378(7) . ?
C203 C204 1.388(6) . ?
C205 C206 1.398(5) . ?
C205 C230 1.394(5) . ?
C206 C207 1.375(5) . ?
C207 C208 1.394(5) . ?
C208 C209 1.489(5) . ?
C208 C229 1.398(5) . ?
C209 C210 1.353(5) . ?
C209 C223 1.498(5) . ?
C210 C211 1.496(5) . ?
C210 C217 1.490(5) . ?
C211 C212 1.372(6) . ?
C211 C216 1.373(6) . ?
C212 C213 1.397(6) . ?
C213 C214 1.366(7) . ?
C214 C215 1.359(8) . ?
C215 C216 1.385(7) . ?
C217 C218 1.385(5) . ?
C217 C222 1.394(5) . ?
C218 C219 1.398(6) . ?
C219 C220 1.363(7) . ?
C220 C221 1.364(7) . ?
C221 C222 1.390(6) . ?
C223 C224 1.397(5) . ?
C223 C228 1.389(5) . ?
C224 C225 1.386(5) . ?
C225 C226 1.390(5) . ?
C226 C227 1.386(5) . ?
C227 C228 1.384(5) . ?
C229 C230 1.387(6) . ?
C231 C232 1.383(5) . ?
C233 C234 1.376(5) . ?
C235 C236 1.386(6) . ?
