#------------------------------------------------------------------------------
#$Date: 2019-11-26 10:16:18 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/34/4133427.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_4133427
loop_
_publ_author_name
'Fernández-García, Jesús M'
'Evans, Paul J.'
'Medina Rivero, Samara'
'Fernández, Israel'
'García-Fresnadillo, David'
'Perles, Josefina'
'Casado, Juan'
'Martín, Nazario'
_publ_section_title
;
 π-Extended Corannulene-Based Nanographenes: Selective Formation of
 Negative Curvature.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17188
_journal_page_last               17196
_journal_paper_doi               10.1021/jacs.8b09992
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C78 H61 Cl3.5 O1.5'
_chemical_formula_weight         1146.34
_chemical_name_common            jf130_200K
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                93.094(2)
_cell_angle_beta                 100.081(2)
_cell_angle_gamma                107.113(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7107(5)
_cell_length_b                   16.8880(7)
_cell_length_c                   17.1768(8)
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      20.9592
_cell_measurement_theta_min      2.5398
_cell_volume                     3447.6(3)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0639
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58564
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1201
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.063
_refine_diff_density_max         4.773
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.2383
_refine_ls_R_factor_gt           0.1801
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3700P)²+3.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5010
_refine_ls_wR_factor_ref         0.5520
_reflns_number_gt                7430
_reflns_number_total             12606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09992_si_001.cif
_cod_data_source_block           CorCl7HB
_cod_original_formula_sum        'C78 H61 Cl3.50 O1.50'
_cod_database_code               4133427
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.9796(5) 0.9067(4) 0.4705(5) 0.0377(17) Uani d . . . 1
C C2 0.9735(6) 0.9024(4) 0.5504(4) 0.0352(16) Uani d . . . 1
C C3 1.0704(6) 0.8921(4) 0.5935(5) 0.0398(17) Uani d . . . 1
C C4 1.1417(5) 0.8891(4) 0.5390(5) 0.0419(18) Uani d . . . 1
C C5 1.0892(6) 0.8981(4) 0.4638(5) 0.0426(18) Uani d . . . 1
C C6 0.7845(5) 0.8747(4) 0.4339(4) 0.0330(15) Uani d . . . 1
C C7 0.7705(5) 0.8597(4) 0.5136(4) 0.0299(14) Uani d . . . 1
C C8 0.8693(5) 0.8769(4) 0.5748(4) 0.0350(16) Uani d . . . 1
C C9 0.8812(5) 0.8613(4) 0.6564(4) 0.0378(16) Uani d . . . 1
C C10 0.9800(6) 0.8468(5) 0.6958(4) 0.0401(17) Uani d . . . 1
C C11 1.0756(6) 0.8542(4) 0.6619(5) 0.0438(18) Uani d . . . 1
C C12 1.1681(6) 0.8209(5) 0.6812(6) 0.055(2) Uani d . . . 1
H H12 1.1806 0.7997 0.731 0.066 Uiso calc U . R 1
C C13 1.2401(6) 0.8192(5) 0.6282(6) 0.053(2) Uani d . . . 1
H H13 1.3026 0.7996 0.644 0.064 Uiso calc U . R 1
C C14 1.2213(6) 0.8464(5) 0.5512(6) 0.049(2) Uani d . . . 1
C C15 1.2562(7) 0.8262(5) 0.4811(7) 0.059(3) Uani d . . . 1
H H15 1.32 0.8071 0.4858 0.071 Uiso calc U . R 1
C C16 1.2003(7) 0.8334(6) 0.4041(6) 0.060(2) Uani d . . . 1
H H16 1.224 0.8159 0.3584 0.072 Uiso calc U . R 1
C C17 1.1084(6) 0.8667(5) 0.3949(5) 0.048(2) Uani d . . . 1
C C18 1.0174(7) 0.8529(5) 0.3268(6) 0.053(2) Uani d . . . 1
H H18 1.0277 0.8353 0.276 0.063 Uiso calc U . R 1
C C19 0.9140(7) 0.8647(5) 0.3336(5) 0.0463(19) Uani d . . . 1
H H19 0.8571 0.8564 0.2872 0.056 Uiso calc U . R 1
C C20 0.8930(6) 0.8891(4) 0.4097(4) 0.0367(16) Uani d . . . 1
C C21 0.6547(5) 0.8130(4) 0.5241(4) 0.0289(14) Uani d . . . 1
C C22 0.6202(5) 0.7950(4) 0.5985(4) 0.0292(14) Uani d . . . 1
C C23 0.5105(5) 0.7374(4) 0.5975(4) 0.0297(14) Uani d . . . 1
C C24 0.4396(5) 0.6964(4) 0.5265(4) 0.0307(15) Uani d . . . 1
C C25 0.4650(5) 0.7211(4) 0.4537(4) 0.0309(14) Uani d . . . 1
C C26 0.5697(5) 0.7808(4) 0.4529(4) 0.0280(14) Uani d . . . 1
C C27 0.6831(6) 0.8386(4) 0.6776(4) 0.0343(15) Uani d . . . 1
C C28 0.7992(6) 0.8783(4) 0.6986(5) 0.0398(17) Uani d . . . 1
C C29 0.8454(6) 0.9391(5) 0.7637(5) 0.0463(19) Uani d . . . 1
H H29 0.9237 0.9679 0.7737 0.056 Uiso calc U . R 1
C C30 0.7808(6) 0.9591(5) 0.8146(4) 0.0451(19) Uani d . . . 1
C C31 0.6724(6) 0.9061(4) 0.8041(4) 0.0404(17) Uani d . . . 1
H H31 0.6287 0.9123 0.8422 0.048 Uiso calc U . R 1
C C32 0.6236(5) 0.8439(4) 0.7400(4) 0.0324(15) Uani d . . . 1
C C33 0.4673(5) 0.7226(4) 0.6699(4) 0.0330(15) Uani d . . . 1
C C34 0.5184(5) 0.7799(4) 0.7402(4) 0.0362(16) Uani d . . . 1
C C35 0.4710(6) 0.7685(5) 0.8064(4) 0.0438(18) Uani d . . . 1
H H35 0.5053 0.8072 0.8526 0.053 Uiso calc U . R 1
C C36 0.3743(6) 0.7025(5) 0.8092(5) 0.049(2) Uani d . . . 1
C C37 0.3262(6) 0.6480(5) 0.7408(5) 0.0437(18) Uani d . . . 1
H H37 0.26 0.6033 0.7407 0.052 Uiso calc U . R 1
C C38 0.3705(5) 0.6555(4) 0.6711(4) 0.0363(16) Uani d . . . 1
C C39 0.3402(5) 0.6272(4) 0.5270(4) 0.0325(15) Uani d . . . 1
C C40 0.3147(5) 0.6012(4) 0.6002(4) 0.0344(16) Uani d . . . 1
C C41 0.2319(6) 0.5245(4) 0.5992(5) 0.0388(17) Uani d . . . 1
H H41 0.2164 0.5061 0.6485 0.047 Uiso calc U . R 1
C C42 0.1719(6) 0.4748(4) 0.5295(5) 0.0411(17) Uani d . . . 1
C C43 0.1901(6) 0.5073(4) 0.4579(5) 0.0423(18) Uani d . . . 1
H H43 0.1466 0.4761 0.4092 0.051 Uiso calc U . R 1
C C44 0.2695(5) 0.5837(4) 0.4553(4) 0.0335(15) Uani d . . . 1
C C45 0.3820(5) 0.6885(4) 0.3827(4) 0.0324(15) Uani d . . . 1
C C46 0.2853(5) 0.6203(4) 0.3820(4) 0.0329(15) Uani d . . . 1
C C47 0.2056(6) 0.5901(5) 0.3122(4) 0.0417(18) Uani d . . . 1
H H47 0.1418 0.5435 0.3124 0.05 Uiso calc U . R 1
C C48 0.2164(6) 0.6264(5) 0.2416(5) 0.0460(19) Uani d . . . 1
C C49 0.3104(6) 0.6918(5) 0.2421(4) 0.0423(18) Uani d . . . 1
H H49 0.3192 0.7165 0.1943 0.051 Uiso calc U . R 1
C C50 0.3941(5) 0.7239(4) 0.3105(4) 0.0331(15) Uani d . . . 1
C C51 0.5844(5) 0.8118(4) 0.3778(4) 0.0325(15) Uani d . . . 1
C C52 0.4949(5) 0.7914(4) 0.3104(4) 0.0348(15) Uani d . . . 1
C C53 0.5111(6) 0.8343(5) 0.2440(5) 0.0422(18) Uani d . . . 1
H H53 0.4507 0.821 0.1993 0.051 Uiso calc U . R 1
C C54 0.6094(6) 0.8950(5) 0.2391(4) 0.0406(17) Uani d . . . 1
C C55 0.6994(6) 0.9091(4) 0.3033(5) 0.0407(17) Uani d . . . 1
H H55 0.7693 0.9489 0.3014 0.049 Uiso calc U . R 1
C C56 0.6890(5) 0.8660(4) 0.3704(4) 0.0335(15) Uani d . . . 1
C C57 0.8289(7) 1.0342(6) 0.8800(5) 0.060(3) Uani d . . . 1
C C58 0.7915(12) 1.1043(7) 0.8448(9) 0.102(4) Uani d . . . 1
H H58A 0.7092 1.0883 0.8337 0.153 Uiso calc U . R 1
H H58B 0.8187 1.115 0.7952 0.153 Uiso calc U . R 1
H H58C 0.8223 1.1548 0.8827 0.153 Uiso calc U . R 1
C C59 0.9568(11) 1.0648(10) 0.8979(8) 0.124(6) Uani d . . . 1
H H59A 0.9847 1.0604 0.9538 0.186 Uiso calc U . R 1
H H59B 0.983 1.1232 0.8875 0.186 Uiso calc U . R 1
H H59C 0.9849 1.0307 0.8638 0.186 Uiso calc U . R 1
C C60 0.7824(14) 1.0136(11) 0.9525(8) 0.133(4) Uani d . . . 1
H H60A 0.7812 0.9569 0.963 0.199 Uiso calc U . R 1
H H60B 0.7057 1.0172 0.9445 0.199 Uiso calc U . R 1
H H60C 0.8295 1.0532 0.998 0.199 Uiso calc U . R 1
C C61 0.3233(9) 0.6918(7) 0.8836(5) 0.073(3) Uani d . . . 1
C C62 0.4078(14) 0.6771(11) 0.9521(8) 0.133(4) Uani d . . . 1
H H62A 0.4685 0.7294 0.971 0.199 Uiso calc U . R 1
H H62B 0.4391 0.6348 0.9333 0.199 Uiso calc U . R 1
H H62C 0.3698 0.6579 0.9957 0.199 Uiso calc U . R 1
C C63 0.3176(15) 0.7798(11) 0.9179(8) 0.133(4) Uani d . . . 1
H H63A 0.2885 0.8074 0.8742 0.199 Uiso calc U . R 1
H H63B 0.3931 0.8148 0.9444 0.199 Uiso calc U . R 1
H H63C 0.2678 0.7713 0.9564 0.199 Uiso calc U . R 1
C C64 0.2050(13) 0.6500(19) 0.8680(9) 0.217(15) Uani d . . . 1
H H64A 0.1915 0.5908 0.875 0.261 Uiso calc U . R 1
H H64B 0.1721 0.6553 0.8133 0.261 Uiso calc U . R 1
H H64C 0.1703 0.6751 0.9051 0.261 Uiso calc U . R 1
C C65 0.0898(7) 0.3872(5) 0.5298(5) 0.051(2) Uani d . . . 1
C C66 0.0390(9) 0.3824(6) 0.6012(7) 0.081(3) Uani d . . . 1
H H66A -0.0199 0.3287 0.5966 0.122 Uiso calc U . R 1
H H66B 0.0061 0.4278 0.6056 0.122 Uiso calc U . R 1
H H66C 0.097 0.3875 0.6487 0.122 Uiso calc U . R 1
C C67 0.1580(11) 0.3266(6) 0.5305(10) 0.103(5) Uani d . . . 1
H H67A 0.202 0.3302 0.5842 0.154 Uiso calc U . R 1
H H67B 0.2088 0.341 0.493 0.154 Uiso calc U . R 1
H H67C 0.107 0.2697 0.5147 0.154 Uiso calc U . R 1
C C68 -0.0030(10) 0.3630(7) 0.4550(7) 0.091(4) Uani d . . . 1
H H68A -0.0483 0.3047 0.4535 0.136 Uiso calc U . R 1
H H68B 0.0308 0.3699 0.4077 0.136 Uiso calc U . R 1
H H68C -0.051 0.399 0.4558 0.136 Uiso calc U . R 1
C C69 0.1261(7) 0.5896(6) 0.1663(5) 0.061(2) Uani d . . . 1
C C70 0.0164(13) 0.608(2) 0.1805(9) 0.196(13) Uani d . . . 1
H H70A 0.0246 0.6675 0.1758 0.294 Uiso calc U . R 1
H H70B 0.0043 0.5958 0.2338 0.294 Uiso calc U . R 1
H H70C -0.0481 0.5739 0.1406 0.294 Uiso calc U . R 1
C C71 0.091(2) 0.4979(9) 0.1543(10) 0.188(12) Uani d . . . 1
H H71A 0.0645 0.4788 0.0974 0.282 Uiso calc U . R 1
H H71B 0.03 0.4753 0.1826 0.282 Uiso calc U . R 1
H H71C 0.1548 0.4785 0.1749 0.282 Uiso calc U . R 1
C C72 0.1568(11) 0.6249(13) 0.0930(7) 0.134(7) Uani d . . . 1
H H72A 0.1713 0.6854 0.0996 0.202 Uiso calc U . R 1
H H72B 0.0949 0.5999 0.0476 0.202 Uiso calc U . R 1
H H72C 0.2246 0.6127 0.0834 0.202 Uiso calc U . R 1
C C73 0.6204(7) 0.9466(6) 0.1684(5) 0.055(2) Uani d . . . 1
C C74 0.7451(9) 0.9839(9) 0.1608(6) 0.089(4) Uani d . . . 1
H H74A 0.7485 1.0135 0.1133 0.133 Uiso calc U . R 1
H H74B 0.7784 0.9388 0.1561 0.133 Uiso calc U . R 1
H H74C 0.7868 1.0229 0.2081 0.133 Uiso calc U . R 1
C C75 0.5704(11) 1.0163(8) 0.1812(8) 0.089(4) Uani d . . . 1
H H75A 0.4948 0.9929 0.1918 0.134 Uiso calc U . R 1
H H75B 0.5663 1.0453 0.1333 0.134 Uiso calc U . R 1
H H75C 0.6179 1.0558 0.2266 0.134 Uiso calc U . R 1
C C76 0.5502(10) 0.8945(8) 0.0910(6) 0.086(4) Uani d . . . 1
H H76A 0.4724 0.8703 0.0973 0.128 Uiso calc U . R 1
H H76B 0.5811 0.8497 0.0785 0.128 Uiso calc U . R 1
H H76C 0.5521 0.9301 0.0477 0.128 Uiso calc U . R 1
C C77 0.4814(14) 0.0196(10) 0.5297(10) 0.116(3) Uani d . . . 1
C C78 0.7554(13) 0.7386(10) 0.9059(10) 0.116(3) Uani d . . . 1
Cl Cl1 0.98594(17) 0.81555(16) 0.79145(13) 0.0609(7) Uani d . . . 1
Cl Cl2 0.5353(3) -0.0144(2) 0.62357(19) 0.0953(10) Uani d . . . 1
Cl Cl3 0.7313(7) 0.7947(5) 0.9909(5) 0.115(2) Uani d . P . 0.5
O O1 0.9445(8) 0.7196(6) 0.9666(5) 0.106(3) Uani d . . . 1
Cl O2 0.2507(4) 0.3592(3) 0.3026(3) 0.1350(16) Uani d . . . 1
O O3 0.7718(15) 0.6683(19) 0.1939(15) 0.184(15) Uani d . P . 0.5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C20 C1 C2 . 126.0(6)
C20 C1 C5 . 123.5(7)
C2 C1 C5 . 105.8(6)
C3 C2 C1 . 110.8(6)
C3 C2 C8 . 122.7(7)
C1 C2 C8 . 121.6(6)
C11 C3 C2 . 124.5(7)
C11 C3 C4 . 122.4(7)
C2 C3 C4 . 106.9(7)
C5 C4 C14 . 122.5(8)
C5 C4 C3 . 109.3(6)
C14 C4 C3 . 122.2(8)
C17 C5 C4 . 124.3(7)
C17 C5 C1 . 122.2(8)
C4 C5 C1 . 107.2(7)
C7 C6 C56 . 121.4(6)
C7 C6 C20 . 122.3(6)
C56 C6 C20 . 115.8(6)
C8 C7 C6 . 118.2(6)
C8 C7 C21 . 123.8(6)
C6 C7 C21 . 117.0(6)
C9 C8 C2 . 112.4(6)
C9 C8 C7 . 130.4(6)
C2 C8 C7 . 116.6(6)
C8 C9 C10 . 120.1(6)
C8 C9 C28 . 116.2(6)
C10 C9 C28 . 122.6(7)
C11 C10 C9 . 123.9(7)
C11 C10 Cl1 . 116.8(6)
C9 C10 Cl1 . 119.3(6)
C3 C11 C10 . 112.1(7)
C3 C11 C12 . 115.9(7)
C10 C11 C12 . 131.5(8)
C13 C12 C11 . 121.5(8)
C13 C12 H12 . 119.2
C11 C12 H12 . 119.2
C12 C13 C14 . 121.2(7)
C12 C13 H13 . 119.4
C14 C13 H13 . 119.4
C4 C14 C15 . 113.6(8)
C4 C14 C13 . 115.2(8)
C15 C14 C13 . 130.3(8)
C14 C15 C16 . 122.9(8)
C14 C15 H15 . 118.6
C16 C15 H15 . 118.6
C17 C16 C15 . 120.2(8)
C17 C16 H16 . 119.9
C15 C16 H16 . 119.9
C5 C17 C16 . 115.1(8)
C5 C17 C18 . 114.7(7)
C16 C17 C18 . 128.2(8)
C19 C18 C17 . 122.1(8)
C19 C18 H18 . 119.0
C17 C18 H18 . 119.0
C18 C19 C20 . 121.1(8)
C18 C19 H19 . 119.5
C20 C19 H19 . 119.5
C1 C20 C19 . 115.9(7)
C1 C20 C6 . 113.6(7)
C19 C20 C6 . 128.0(7)
C22 C21 C26 . 116.4(5)
C22 C21 C7 . 126.5(6)
C26 C21 C7 . 117.1(6)
C21 C22 C23 . 119.1(6)
C21 C22 C27 . 125.1(5)
C23 C22 C27 . 115.4(6)
C24 C23 C22 . 121.3(6)
C24 C23 C33 . 117.1(5)
C22 C23 C33 . 121.5(6)
C23 C24 C25 . 120.0(6)
C23 C24 C39 . 120.6(6)
C25 C24 C39 . 119.4(6)
C24 C25 C26 . 119.3(6)
C24 C25 C45 . 118.8(6)
C26 C25 C45 . 121.8(6)
C25 C26 C51 . 116.4(6)
C25 C26 C21 . 122.2(6)
C51 C26 C21 . 121.3(5)
C28 C27 C32 . 114.4(6)
C28 C27 C22 . 126.0(6)
C32 C27 C22 . 119.5(6)
C29 C28 C27 . 121.1(7)
C29 C28 C9 . 114.2(6)
C27 C28 C9 . 124.6(6)
C30 C29 C28 . 122.3(7)
C30 C29 H29 . 118.9
C28 C29 H29 . 118.9
C31 C30 C29 . 115.4(7)
C31 C30 C57 . 122.5(7)
C29 C30 C57 . 122.1(7)
C30 C31 C32 . 123.2(7)
C30 C31 H31 . 118.4
C32 C31 H31 . 118.4
C31 C32 C27 . 119.6(6)
C31 C32 C34 . 120.5(6)
C27 C32 C34 . 119.6(6)
C38 C33 C34 . 118.8(6)
C38 C33 C23 . 121.1(6)
C34 C33 C23 . 119.9(6)
C35 C34 C33 . 119.1(6)
C35 C34 C32 . 122.9(6)
C33 C34 C32 . 117.9(6)
C34 C35 C36 . 123.3(7)
C34 C35 H35 . 118.4
C36 C35 H35 . 118.4
C37 C36 C35 . 116.8(7)
C37 C36 C61 . 121.2(7)
C35 C36 C61 . 122.1(7)
C36 C37 C38 . 123.0(6)
C36 C37 H37 . 118.5
C38 C37 H37 . 118.5
C37 C38 C33 . 119.0(6)
C37 C38 C40 . 121.4(6)
C33 C38 C40 . 119.4(6)
C44 C39 C40 . 119.2(6)
C44 C39 C24 . 121.0(6)
C40 C39 C24 . 119.8(6)
C39 C40 C41 . 118.5(6)
C39 C40 C38 . 118.5(6)
C41 C40 C38 . 123.0(7)
C42 C41 C40 . 122.7(7)
C42 C41 H41 . 118.6
C40 C41 H41 . 118.6
C41 C42 C43 . 117.0(6)
C41 C42 C65 . 122.0(7)
C43 C42 C65 . 121.0(7)
C44 C43 C42 . 122.6(7)
C44 C43 H43 . 118.7
C42 C43 H43 . 118.7
C43 C44 C39 . 118.8(7)
C43 C44 C46 . 123.2(6)
C39 C44 C46 . 118.0(6)
C50 C45 C46 . 117.9(6)
C50 C45 C25 . 120.8(6)
C46 C45 C25 . 121.3(6)
C47 C46 C45 . 120.1(6)
C47 C46 C44 . 120.7(6)
C45 C46 C44 . 119.2(6)
C46 C47 C48 . 121.9(6)
C46 C47 H47 . 119.1
C48 C47 H47 . 119.1
C49 C48 C47 . 118.0(7)
C49 C48 C69 . 122.5(7)
C47 C48 C69 . 119.4(6)
C48 C49 C50 . 122.4(7)
C48 C49 H49 . 118.8
C50 C49 H49 . 118.8
C49 C50 C45 . 119.6(6)
C49 C50 C52 . 122.3(6)
C45 C50 C52 . 118.0(6)
C52 C51 C56 . 118.1(6)
C52 C51 C26 . 122.0(6)
C56 C51 C26 . 119.9(6)
C53 C52 C51 . 118.2(6)
C53 C52 C50 . 122.3(6)
C51 C52 C50 . 119.4(6)
C54 C53 C52 . 124.3(7)
C54 C53 H53 . 117.9
C52 C53 H53 . 117.9
C53 C54 C55 . 116.6(7)
C53 C54 C73 . 122.7(7)
C55 C54 C73 . 120.7(6)
C56 C55 C54 . 121.5(6)
C56 C55 H55 . 119.2
C54 C55 H55 . 119.2
C55 C56 C51 . 120.6(6)
C55 C56 C6 . 121.8(6)
C51 C56 C6 . 117.7(6)
C60 C57 C58 . 110.1(12)
C60 C57 C59 . 112.2(11)
C58 C57 C59 . 106.2(11)
C60 C57 C30 . 110.4(8)
C58 C57 C30 . 105.4(8)
C59 C57 C30 . 112.2(9)
C57 C58 H58A . 109.5
C57 C58 H58B . 109.5
H58A C58 H58B . 109.5
C57 C58 H58C . 109.5
H58A C58 H58C . 109.5
H58B C58 H58C . 109.5
C57 C59 H59A . 109.5
C57 C59 H59B . 109.5
H59A C59 H59B . 109.5
C57 C59 H59C . 109.5
H59A C59 H59C . 109.5
H59B C59 H59C . 109.5
C57 C60 H60A . 109.5
C57 C60 H60B . 109.5
H60A C60 H60B . 109.5
C57 C60 H60C . 109.5
H60A C60 H60C . 109.5
H60B C60 H60C . 109.5
C64 C61 C36 . 114.4(9)
C64 C61 C62 . 124.4(13)
C36 C61 C62 . 109.6(10)
C64 C61 C63 . 96.6(15)
C36 C61 C63 . 109.1(8)
C62 C61 C63 . 99.6(11)
C61 C62 H62A . 109.5
C61 C62 H62B . 109.5
H62A C62 H62B . 109.5
C61 C62 H62C . 109.5
H62A C62 H62C . 109.5
H62B C62 H62C . 109.5
C61 C63 H63A . 109.5
C61 C63 H63B . 109.5
H63A C63 H63B . 109.5
C61 C63 H63C . 109.5
H63A C63 H63C . 109.5
H63B C63 H63C . 109.5
C61 C64 H64A . 109.5
C61 C64 H64B . 109.5
H64A C64 H64B . 109.5
C61 C64 H64C . 109.5
H64A C64 H64C . 109.5
H64B C64 H64C . 109.5
C66 C65 C68 . 109.6(9)
C66 C65 C67 . 109.5(9)
C68 C65 C67 . 108.6(10)
C66 C65 C42 . 111.0(7)
C68 C65 C42 . 111.3(7)
C67 C65 C42 . 106.8(7)
C65 C66 H66A . 109.5
C65 C66 H66B . 109.5
H66A C66 H66B . 109.5
C65 C66 H66C . 109.5
H66A C66 H66C . 109.5
H66B C66 H66C . 109.5
C65 C67 H67A . 109.5
C65 C67 H67B . 109.5
H67A C67 H67B . 109.5
C65 C67 H67C . 109.5
H67A C67 H67C . 109.5
H67B C67 H67C . 109.5
C65 C68 H68A . 109.5
C65 C68 H68B . 109.5
H68A C68 H68B . 109.5
C65 C68 H68C . 109.5
H68A C68 H68C . 109.5
H68B C68 H68C . 109.5
C71 C69 C72 . 110.5(13)
C71 C69 C48 . 112.9(9)
C72 C69 C48 . 113.8(7)
C71 C69 C70 . 103.0(16)
C72 C69 C70 . 109.1(13)
C48 C69 C70 . 106.9(9)
C69 C70 H70A . 109.5
C69 C70 H70B . 109.5
H70A C70 H70B . 109.5
C69 C70 H70C . 109.5
H70A C70 H70C . 109.5
H70B C70 H70C . 109.5
C69 C71 H71A . 109.5
C69 C71 H71B . 109.5
H71A C71 H71B . 109.5
C69 C71 H71C . 109.5
H71A C71 H71C . 109.5
H71B C71 H71C . 109.5
C69 C72 H72A . 109.5
C69 C72 H72B . 109.5
H72A C72 H72B . 109.5
C69 C72 H72C . 109.5
H72A C72 H72C . 109.5
H72B C72 H72C . 109.5
C75 C73 C54 . 107.8(8)
C75 C73 C76 . 105.9(10)
C54 C73 C76 . 110.8(7)
C75 C73 C74 . 109.8(9)
C54 C73 C74 . 111.7(8)
C76 C73 C74 . 110.5(8)
C73 C74 H74A . 109.5
C73 C74 H74B . 109.5
H74A C74 H74B . 109.5
C73 C74 H74C . 109.5
H74A C74 H74C . 109.5
H74B C74 H74C . 109.5
C73 C75 H75A . 109.5
C73 C75 H75B . 109.5
H75A C75 H75B . 109.5
C73 C75 H75C . 109.5
H75A C75 H75C . 109.5
H75B C75 H75C . 109.5
C73 C76 H76A . 109.5
C73 C76 H76B . 109.5
H76A C76 H76B . 109.5
C73 C76 H76C . 109.5
H76A C76 H76C . 109.5
H76B C76 H76C . 109.5
C77 C77 Cl2 2_656 106.1(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C20 . 1.327(10)
C1 C2 . 1.393(11)
C1 C5 . 1.465(10)
C2 C3 . 1.385(10)
C2 C8 . 1.412(10)
C3 C11 . 1.368(11)
C3 C4 . 1.420(11)
C4 C5 . 1.384(11)
C4 C14 . 1.401(11)
C5 C17 . 1.360(11)
C6 C7 . 1.437(9)
C6 C56 . 1.449(10)
C6 C20 . 1.465(10)
C7 C8 . 1.434(9)
C7 C21 . 1.499(8)
C8 C9 . 1.430(10)
C9 C10 . 1.413(10)
C9 C28 . 1.452(10)
C10 C11 . 1.414(11)
C10 Cl1 . 1.748(8)
C11 C12 . 1.442(11)
C12 C13 . 1.404(13)
C12 H12 . 0.95
C13 C14 . 1.428(13)
C13 H13 . 0.95
C14 C15 . 1.413(13)
C15 C16 . 1.417(14)
C15 H15 . 0.95
C16 C17 . 1.428(12)
C16 H16 . 0.95
C17 C18 . 1.449(12)
C18 C19 . 1.409(11)
C18 H18 . 0.95
C19 C20 . 1.442(11)
C19 H19 . 0.95
C21 C22 . 1.441(9)
C21 C26 . 1.442(9)
C22 C23 . 1.444(9)
C22 C27 . 1.481(9)
C23 C24 . 1.391(9)
C23 C33 . 1.450(9)
C24 C25 . 1.400(9)
C24 C39 . 1.449(9)
C25 C26 . 1.416(9)
C25 C45 . 1.428(9)
C26 C51 . 1.439(9)
C27 C28 . 1.401(9)
C27 C32 . 1.429(10)
C28 C29 . 1.393(10)
C29 C30 . 1.391(11)
C29 H29 . 0.95
C30 C31 . 1.379(10)
C30 C57 . 1.547(11)
C31 C32 . 1.397(10)
C31 H31 . 0.95
C32 C34 . 1.452(9)
C33 C38 . 1.411(9)
C33 C34 . 1.431(10)
C34 C35 . 1.374(10)
C35 C36 . 1.406(10)
C35 H35 . 0.95
C36 C37 . 1.380(11)
C36 C61 . 1.527(12)
C37 C38 . 1.406(10)
C37 H37 . 0.95
C38 C40 . 1.422(10)
C39 C44 . 1.410(10)
C39 C40 . 1.413(10)
C40 C41 . 1.405(9)
C41 C42 . 1.384(11)
C41 H41 . 0.95
C42 C43 . 1.403(11)
C42 C65 . 1.540(10)
C43 C44 . 1.393(9)
C43 H43 . 0.95
C44 C46 . 1.451(10)
C45 C50 . 1.418(10)
C45 C46 . 1.413(9)
C46 C47 . 1.389(10)
C47 C48 . 1.398(11)
C47 H47 . 0.95
C48 C49 . 1.366(10)
C48 C69 . 1.533(11)
C49 C50 . 1.401(10)
C49 H49 . 0.95
C50 C52 . 1.443(9)
C51 C52 . 1.422(10)
C51 C56 . 1.406(9)
C52 C53 . 1.397(10)
C53 C54 . 1.382(10)
C53 H53 . 0.95
C54 C55 . 1.396(10)
C54 C73 . 1.536(11)
C55 C56 . 1.402(10)
C55 H55 . 0.95
C57 C60 . 1.486(15)
C57 C58 . 1.517(17)
C57 C59 . 1.523(15)
C58 H58A . 0.98
C58 H58B . 0.98
C58 H58C . 0.98
C59 H59A . 0.98
C59 H59B . 0.98
C59 H59C . 0.98
C60 H60A . 0.98
C60 H60B . 0.98
C60 H60C . 0.98
C61 C64 . 1.430(17)
C61 C62 . 1.53(2)
C61 C63 . 1.60(2)
C62 H62A . 0.98
C62 H62B . 0.98
C62 H62C . 0.98
C63 H63A . 0.98
C63 H63B . 0.98
C63 H63C . 0.98
C64 H64A . 0.98
C64 H64B . 0.98
C64 H64C . 0.98
C65 C66 . 1.478(13)
C65 C68 . 1.529(14)
C65 C67 . 1.522(14)
C66 H66A . 0.98
C66 H66B . 0.98
C66 H66C . 0.98
C67 H67A . 0.98
C67 H67B . 0.98
C67 H67C . 0.98
C68 H68A . 0.98
C68 H68B . 0.98
C68 H68C . 0.98
C69 C71 . 1.472(18)
C69 C72 . 1.486(15)
C69 C70 . 1.57(2)
C70 H70A . 0.98
C70 H70B . 0.98
C70 H70C . 0.98
C71 H71A . 0.98
C71 H71B . 0.98
C71 H71C . 0.98
C72 H72A . 0.98
C72 H72B . 0.98
C72 H72C . 0.98
C73 C75 . 1.516(16)
C73 C76 . 1.527(13)
C73 C74 . 1.555(13)
C74 H74A . 0.98
C74 H74B . 0.98
C74 H74C . 0.98
C75 H75A . 0.98
C75 H75B . 0.98
C75 H75C . 0.98
C76 H76A . 0.98
C76 H76B . 0.98
C76 H76C . 0.98
C77 C77 2_656 1.41(3)
C77 Cl2 . 1.829(18)
C78 Cl3 . 1.817(18)
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
C20 C1 C2 C3 156.3(7)
C5 C1 C2 C3 0.2(7)
C20 C1 C2 C8 0.6(11)
C5 C1 C2 C8 -155.5(6)
C1 C2 C3 C11 -153.0(7)
C8 C2 C3 C11 2.3(11)
C1 C2 C3 C4 -0.4(8)
C8 C2 C3 C4 155.0(6)
C11 C3 C4 C5 153.8(7)
C2 C3 C4 C5 0.4(8)
C11 C3 C4 C14 0.7(10)
C2 C3 C4 C14 -152.7(7)
C14 C4 C5 C17 0.4(11)
C3 C4 C5 C17 -152.6(7)
C14 C4 C5 C1 152.7(6)
C3 C4 C5 C1 -0.3(7)
C20 C1 C5 C17 -3.8(11)
C2 C1 C5 C17 153.1(7)
C20 C1 C5 C4 -156.8(7)
C2 C1 C5 C4 0.1(7)
C56 C6 C7 C8 -174.4(6)
C20 C6 C7 C8 13.5(9)
C56 C6 C7 C21 16.2(9)
C20 C6 C7 C21 -155.8(6)
C3 C2 C8 C9 15.9(9)
C1 C2 C8 C9 168.7(6)
C3 C2 C8 C7 -155.8(6)
C1 C2 C8 C7 -3.0(9)
C6 C7 C8 C9 -173.9(7)
C21 C7 C8 C9 -5.3(11)
C6 C7 C8 C2 -3.9(9)
C21 C7 C8 C2 164.6(6)
C2 C8 C9 C10 -19.4(9)
C7 C8 C9 C10 150.8(7)
C2 C8 C9 C28 148.4(6)
C7 C8 C9 C28 -41.3(10)
C8 C9 C10 C11 6.3(11)
C28 C9 C10 C11 -160.8(7)
C8 C9 C10 Cl1 -172.3(5)
C28 C9 C10 Cl1 20.6(9)
C2 C3 C11 C10 -16.1(10)
C4 C3 C11 C10 -164.7(6)
C2 C3 C11 C12 157.1(7)
C4 C3 C11 C12 8.4(10)
C9 C10 C11 C3 11.7(10)
Cl1 C10 C11 C3 -169.7(5)
C9 C10 C11 C12 -160.1(8)
Cl1 C10 C11 C12 18.5(11)
C3 C11 C12 C13 -7.1(11)
C10 C11 C12 C13 164.4(8)
C11 C12 C13 C14 -3.3(12)
C5 C4 C14 C15 10.1(10)
C3 C4 C14 C15 159.7(7)
C5 C4 C14 C13 -160.5(7)
C3 C4 C14 C13 -10.9(10)
C12 C13 C14 C4 12.0(11)
C12 C13 C14 C15 -156.7(8)
C4 C14 C15 C16 -12.0(11)
C13 C14 C15 C16 156.9(8)
C14 C15 C16 C17 3.8(12)
C4 C5 C17 C16 -9.2(10)
C1 C5 C17 C16 -157.5(7)
C4 C5 C17 C18 156.1(7)
C1 C5 C17 C18 7.8(10)
C15 C16 C17 C5 7.0(11)
C15 C16 C17 C18 -155.9(8)
C5 C17 C18 C19 -5.1(11)
C16 C17 C18 C19 157.8(8)
C17 C18 C19 C20 -1.7(12)
C2 C1 C20 C19 -155.5(7)
C5 C1 C20 C19 -3.3(10)
C2 C1 C20 C6 8.2(10)
C5 C1 C20 C6 160.4(6)
C18 C19 C20 C1 5.9(10)
C18 C19 C20 C6 -155.1(7)
C7 C6 C20 C1 -15.3(9)
C56 C6 C20 C1 172.3(6)
C7 C6 C20 C19 146.0(7)
C56 C6 C20 C19 -26.4(10)
C8 C7 C21 C22 14.8(10)
C6 C7 C21 C22 -176.5(6)
C8 C7 C21 C26 -163.3(6)
C6 C7 C21 C26 5.4(8)
C26 C21 C22 C23 8.6(8)
C7 C21 C22 C23 -169.6(6)
C26 C21 C22 C27 -163.6(6)
C7 C21 C22 C27 18.2(10)
C21 C22 C23 C24 2.8(9)
C27 C22 C23 C24 175.8(6)
C21 C22 C23 C33 -174.4(6)
C27 C22 C23 C33 -1.5(9)
C22 C23 C24 C25 -11.3(10)
C33 C23 C24 C25 166.1(6)
C22 C23 C24 C39 167.7(6)
C33 C23 C24 C39 -15.0(9)
C23 C24 C25 C26 7.6(9)
C39 C24 C25 C26 -171.3(6)
C23 C24 C25 C45 -169.1(6)
C39 C24 C25 C45 12.0(9)
C24 C25 C26 C51 -171.8(6)
C45 C25 C26 C51 4.8(9)
C24 C25 C26 C21 4.4(9)
C45 C25 C26 C21 -179.0(6)
C22 C21 C26 C25 -12.4(9)
C7 C21 C26 C25 166.0(6)
C22 C21 C26 C51 163.7(6)
C7 C21 C26 C51 -18.0(8)
C21 C22 C27 C28 -26.5(11)
C23 C22 C27 C28 161.0(7)
C21 C22 C27 C32 152.2(6)
C23 C22 C27 C32 -20.3(9)
C32 C27 C28 C29 -19.8(11)
C22 C27 C28 C29 158.9(7)
C32 C27 C28 C9 160.4(7)
C22 C27 C28 C9 -20.9(12)
C8 C9 C28 C29 -119.0(8)
C10 C9 C28 C29 48.5(10)
C8 C9 C28 C27 60.8(9)
C10 C9 C28 C27 -131.7(8)
C27 C28 C29 C30 5.0(13)
C9 C28 C29 C30 -175.2(8)
C28 C29 C30 C31 9.9(12)
C28 C29 C30 C57 -171.8(8)
C29 C30 C31 C32 -9.2(12)
C57 C30 C31 C32 172.6(8)
C30 C31 C32 C27 -6.2(11)
C30 C31 C32 C34 167.7(7)
C28 C27 C32 C31 20.3(10)
C22 C27 C32 C31 -158.5(6)
C28 C27 C32 C34 -153.7(6)
C22 C27 C32 C34 27.5(9)
C24 C23 C33 C38 14.8(9)
C22 C23 C33 C38 -167.8(6)
C24 C23 C33 C34 -160.7(6)
C22 C23 C33 C34 16.7(9)
C38 C33 C34 C35 -0.8(10)
C23 C33 C34 C35 174.8(7)
C38 C33 C34 C32 174.5(6)
C23 C33 C34 C32 -9.9(10)
C31 C32 C34 C35 -10.6(11)
C27 C32 C34 C35 163.3(7)
C31 C32 C34 C33 174.2(7)
C27 C32 C34 C33 -11.9(10)
C33 C34 C35 C36 0.6(12)
C32 C34 C35 C36 -174.5(8)
C34 C35 C36 C37 -0.6(13)
C34 C35 C36 C61 -179.7(9)
C35 C36 C37 C38 1.0(13)
C61 C36 C37 C38 -179.9(9)
C36 C37 C38 C33 -1.3(12)
C36 C37 C38 C40 -176.1(8)
C34 C33 C38 C37 1.1(10)
C23 C33 C38 C37 -174.4(7)
C34 C33 C38 C40 176.0(6)
C23 C33 C38 C40 0.5(10)
C23 C24 C39 C44 -178.2(6)
C25 C24 C39 C44 0.8(10)
C23 C24 C39 C40 0.2(10)
C25 C24 C39 C40 179.2(6)
C44 C39 C40 C41 11.1(10)
C24 C39 C40 C41 -167.4(6)
C44 C39 C40 C38 -166.2(6)
C24 C39 C40 C38 15.3(9)
C37 C38 C40 C39 159.2(7)
C33 C38 C40 C39 -15.5(9)
C37 C38 C40 C41 -17.9(11)
C33 C38 C40 C41 167.3(7)
C39 C40 C41 C42 -2.1(10)
C38 C40 C41 C42 175.0(7)
C40 C41 C42 C43 -5.3(11)
C40 C41 C42 C65 173.9(7)
C41 C42 C43 C44 3.9(11)
C65 C42 C43 C44 -175.3(7)
C42 C43 C44 C39 4.9(11)
C42 C43 C44 C46 -176.6(7)
C40 C39 C44 C43 -12.4(10)
C24 C39 C44 C43 166.1(6)
C40 C39 C44 C46 169.1(6)
C24 C39 C44 C46 -12.5(9)
C24 C25 C45 C50 166.9(6)
C26 C25 C45 C50 -9.7(10)
C24 C25 C45 C46 -13.0(10)
C26 C25 C45 C46 170.4(6)
C50 C45 C46 C47 -0.2(10)
C25 C45 C46 C47 179.6(6)
C50 C45 C46 C44 -178.8(6)
C25 C45 C46 C44 1.0(10)
C43 C44 C46 C47 14.4(11)
C39 C44 C46 C47 -167.0(7)
C43 C44 C46 C45 -167.0(7)
C39 C44 C46 C45 11.5(9)
C45 C46 C47 C48 -1.3(11)
C44 C46 C47 C48 177.3(7)
C46 C47 C48 C49 1.8(12)
C46 C47 C48 C69 179.4(8)
C47 C48 C49 C50 -0.9(12)
C69 C48 C49 C50 -178.3(8)
C48 C49 C50 C45 -0.6(12)
C48 C49 C50 C52 178.1(7)
C46 C45 C50 C49 1.1(10)
C25 C45 C50 C49 -178.7(6)
C46 C45 C50 C52 -177.6(6)
C25 C45 C50 C52 2.6(10)
C25 C26 C51 C52 7.2(9)
C21 C26 C51 C52 -169.1(6)
C25 C26 C51 C56 -174.8(6)
C21 C26 C51 C56 8.9(9)
C56 C51 C52 C53 -8.1(10)
C26 C51 C52 C53 169.9(6)
C56 C51 C52 C50 167.8(6)
C26 C51 C52 C50 -14.2(10)
C49 C50 C52 C53 6.0(11)
C45 C50 C52 C53 -175.3(7)
C49 C50 C52 C51 -169.7(7)
C45 C50 C52 C51 9.0(10)
C51 C52 C53 C54 0.8(11)
C50 C52 C53 C54 -174.9(7)
C52 C53 C54 C55 4.4(12)
C52 C53 C54 C73 -174.0(8)
C53 C54 C55 C56 -2.2(11)
C73 C54 C55 C56 176.3(7)
C54 C55 C56 C51 -5.2(11)
C54 C55 C56 C6 174.2(7)
C52 C51 C56 C55 10.3(10)
C26 C51 C56 C55 -167.8(6)
C52 C51 C56 C6 -169.1(6)
C26 C51 C56 C6 12.8(9)
C7 C6 C56 C55 154.8(7)
C20 C6 C56 C55 -32.7(9)
C7 C6 C56 C51 -25.8(9)
C20 C6 C56 C51 146.8(6)
C31 C30 C57 C60 35.0(15)
C29 C30 C57 C60 -143.1(12)
C31 C30 C57 C58 -83.9(10)
C29 C30 C57 C58 98.0(11)
C31 C30 C57 C59 160.9(10)
C29 C30 C57 C59 -17.2(14)
C37 C36 C61 C64 -27.(2)
C35 C36 C61 C64 152.4(17)
C37 C36 C61 C62 118.4(11)
C35 C36 C61 C62 -62.6(13)
C37 C36 C61 C63 -133.5(11)
C35 C36 C61 C63 45.5(14)
C41 C42 C65 C66 30.5(12)
C43 C42 C65 C66 -150.3(9)
C41 C42 C65 C68 152.8(9)
C43 C42 C65 C68 -28.0(11)
C41 C42 C65 C67 -88.8(10)
C43 C42 C65 C67 90.3(11)
C49 C48 C69 C71 133.8(15)
C47 C48 C69 C71 -43.6(16)
C49 C48 C69 C72 6.8(16)
C47 C48 C69 C72 -170.6(12)
C49 C48 C69 C70 -113.7(14)
C47 C48 C69 C70 68.9(15)
C53 C54 C73 C75 81.2(10)
C55 C54 C73 C75 -97.2(10)
C53 C54 C73 C76 -34.3(12)
C55 C54 C73 C76 147.3(9)
C53 C54 C73 C74 -158.1(9)
C55 C54 C73 C74 23.5(12)
