#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/42/1504208.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_1504208
loop_
_publ_author_name
'Modjewski, Matthew'
'Lindeman, Sergey V.'
'Rathore, Rajendra'
_publ_section_title
;
 A versatile preparation of Geländer-type p-terphenyls from a readily
 available diacetylenic precursor.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              4656
_journal_page_last               4659
_journal_paper_doi               10.1021/ol901938f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C66 H86'
_chemical_formula_weight         879.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.9837(2)
_cell_length_b                   36.2583(5)
_cell_length_c                   18.6597(3)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     8076.8(2)
_computing_cell_refinement       'SAINT v7.56A (Bruker, 2008)'
_computing_data_collection       'APEX2-2008.5-0 (Bruker, 2008)'
_computing_data_reduction        'SADABS-2008/1 (Bruker, 2008)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF-2008/2 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2008/4(Bruker, 2008)'
_computing_structure_solution    'XS/SHELXTL-2008/1 (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67930
_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS. Program for empirical absorption correction of
 area-detector data. University of Goetingen. Germany. 
 Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         14519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+3.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                13135
_reflns_number_total             14519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901938f_si_008.cif
_cod_data_source_block           raj13z
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1504208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.98784(10) 0.03869(3) 0.49826(6) 0.0194(2) Uani 1 1 d .
C2 C 1.07947(10) 0.02200(3) 0.46904(6) 0.0198(2) Uani 1 1 d .
C3 C 1.09006(10) -0.01617(3) 0.47131(6) 0.0197(2) Uani 1 1 d .
H3 H 1.1522 -0.0273 0.4515 0.024 Uiso 1 1 calc R
C4 C 1.16416(10) 0.04572(3) 0.43608(7) 0.0215(3) Uani 1 1 d .
H4A H 1.1245 0.0632 0.4021 0.026 Uiso 1 1 calc R
H4B H 1.2122 0.0299 0.4084 0.026 Uiso 1 1 calc R
C5 C 1.23831(10) 0.06743(3) 0.49226(7) 0.0219(3) Uani 1 1 d .
H5A H 1.2868 0.0841 0.4665 0.026 Uiso 1 1 calc R
H5B H 1.2879 0.0497 0.5201 0.026 Uiso 1 1 calc R
C6 C 1.17694(10) 0.09100(3) 0.54641(7) 0.0201(2) Uani 1 1 d .
C7 C 1.16153(11) 0.06928(4) 0.61600(7) 0.0238(3) Uani 1 1 d .
H7A H 1.1131 0.0479 0.6046 0.036 Uiso 1 1 calc R
H7B H 1.1270 0.0853 0.6502 0.036 Uiso 1 1 calc R
H7C H 1.2347 0.0609 0.6374 0.036 Uiso 1 1 calc R
C8 C 1.25543(11) 0.12298(3) 0.56973(7) 0.0235(3) Uani 1 1 d .
H8A H 1.2663 0.1386 0.5281 0.035 Uiso 1 1 calc R
H8B H 1.3279 0.1132 0.5895 0.035 Uiso 1 1 calc R
H8C H 1.2223 0.1376 0.6066 0.035 Uiso 1 1 calc R
C10 C 0.74012(10) 0.15064(3) 0.43532(7) 0.0220(3) Uani 1 1 d .
C11 C 0.84720(10) 0.13027(3) 0.46171(6) 0.0204(2) Uani 1 1 d .
C12 C 0.86613(10) 0.09278(3) 0.47082(7) 0.0207(2) Uani 1 1 d .
H12 H 0.8062 0.0759 0.4607 0.025 Uiso 1 1 calc R
C13 C 0.97274(10) 0.07944(3) 0.49486(6) 0.0199(2) Uani 1 1 d .
C14 C 1.06190(10) 0.10449(3) 0.51315(6) 0.0192(2) Uani 1 1 d .
C15 C 1.04100(10) 0.14209(3) 0.50401(6) 0.0199(2) Uani 1 1 d .
H15 H 1.0994 0.1593 0.5161 0.024 Uiso 1 1 calc R
C16 C 0.93568(10) 0.15471(3) 0.47747(6) 0.0202(2) Uani 1 1 d .
C21 C 0.77989(11) 0.19052(3) 0.44143(7) 0.0215(3) Uani 1 1 d .
C22 C 0.71930(11) 0.22252(4) 0.42590(7) 0.0260(3) Uani 1 1 d .
H22 H 0.6416 0.2214 0.4108 0.031 Uiso 1 1 calc R
C23 C 0.77418(12) 0.25641(4) 0.43276(8) 0.0293(3) Uani 1 1 d .
H23 H 0.7335 0.2785 0.4223 0.035 Uiso 1 1 calc R
C24 C 0.88759(12) 0.25810(4) 0.45476(7) 0.0282(3) Uani 1 1 d .
H24 H 0.9237 0.2814 0.4591 0.034 Uiso 1 1 calc R
C25 C 0.94923(11) 0.22618(3) 0.47057(7) 0.0244(3) Uani 1 1 d .
H25 H 1.0270 0.2274 0.4855 0.029 Uiso 1 1 calc R
C26 C 0.89423(11) 0.19243(3) 0.46398(6) 0.0215(3) Uani 1 1 d .
C31 C 0.64360(10) 0.14239(3) 0.48247(7) 0.0234(3) Uani 1 1 d .
H31A H 0.5752 0.1550 0.4613 0.028 Uiso 1 1 calc R
H31B H 0.6287 0.1155 0.4811 0.028 Uiso 1 1 calc R
C32 C 0.66527(11) 0.15428(4) 0.56079(7) 0.0266(3) Uani 1 1 d .
H32A H 0.6662 0.1816 0.5629 0.032 Uiso 1 1 calc R
H32B H 0.7403 0.1454 0.5796 0.032 Uiso 1 1 calc R
C33 C 0.57861(12) 0.13991(4) 0.60949(8) 0.0320(3) Uani 1 1 d .
H33A H 0.5031 0.1471 0.5884 0.038 Uiso 1 1 calc R
H33B H 0.5914 0.1521 0.6570 0.038 Uiso 1 1 calc R
C34 C 0.58045(14) 0.09810(4) 0.62090(8) 0.0383(3) Uani 1 1 d .
H34A H 0.5195 0.0914 0.6510 0.046 Uiso 1 1 calc R
H34B H 0.5645 0.0859 0.5736 0.046 Uiso 1 1 calc R
C35 C 0.69076(14) 0.08301(4) 0.65645(9) 0.0397(4) Uani 1 1 d .
H35A H 0.6866 0.0558 0.6577 0.048 Uiso 1 1 calc R
H35B H 0.7521 0.0898 0.6267 0.048 Uiso 1 1 calc R
C36 C 0.71869(15) 0.09721(5) 0.73224(9) 0.0449(4) Uani 1 1 d .
H36A H 0.7862 0.0848 0.7537 0.067 Uiso 1 1 calc R
H36B H 0.6560 0.0921 0.7612 0.067 Uiso 1 1 calc R
H36C H 0.7319 0.1239 0.7308 0.067 Uiso 1 1 calc R
C41 C 0.70172(11) 0.14123(4) 0.35599(7) 0.0243(3) Uani 1 1 d .
H41A H 0.6755 0.1153 0.3537 0.029 Uiso 1 1 calc R
H41B H 0.6370 0.1571 0.3401 0.029 Uiso 1 1 calc R
C42 C 0.79128(12) 0.14602(4) 0.30310(7) 0.0305(3) Uani 1 1 d .
H42A H 0.8325 0.1693 0.3144 0.037 Uiso 1 1 calc R
H42B H 0.8455 0.1254 0.3097 0.037 Uiso 1 1 calc R
C43 C 0.74320(13) 0.14695(4) 0.22455(8) 0.0328(3) Uani 1 1 d .
H43A H 0.6892 0.1676 0.2183 0.039 Uiso 1 1 calc R
H43B H 0.8049 0.1522 0.1941 0.039 Uiso 1 1 calc R
C44 C 0.68491(13) 0.11199(4) 0.19751(7) 0.0319(3) Uani 1 1 d .
H44A H 0.6234 0.1064 0.2280 0.038 Uiso 1 1 calc R
H44B H 0.7389 0.0913 0.2024 0.038 Uiso 1 1 calc R
C45 C 0.63694(15) 0.11456(4) 0.11943(8) 0.0389(4) Uani 1 1 d .
H45A H 0.5784 0.1339 0.1154 0.047 Uiso 1 1 calc R
H45B H 0.6972 0.1223 0.0897 0.047 Uiso 1 1 calc R
C46 C 0.58676(18) 0.07891(5) 0.08947(10) 0.0539(5) Uani 1 1 d .
H46A H 0.5602 0.0824 0.0387 0.081 Uiso 1 1 calc R
H46B H 0.5238 0.0718 0.1167 0.081 Uiso 1 1 calc R
H46C H 0.6438 0.0595 0.0936 0.081 Uiso 1 1 calc R
C1A C 1.12373(10) 0.12679(3) 0.79480(6) 0.0201(2) Uani 1 1 d .
C2A C 1.22737(10) 0.14493(3) 0.79525(7) 0.0211(3) Uani 1 1 d .
C3A C 1.23632(10) 0.17594(3) 0.75204(7) 0.0209(3) Uani 1 1 d .
H3A H 1.3067 0.1881 0.7524 0.025 Uiso 1 1 calc R
C4A C 1.32705(11) 0.12938(4) 0.84019(7) 0.0249(3) Uani 1 1 d .
H4A1 H 1.3952 0.1424 0.8276 0.030 Uiso 1 1 calc R
H4A2 H 1.3354 0.1031 0.8275 0.030 Uiso 1 1 calc R
C5A C 1.32023(11) 0.13228(4) 0.92166(7) 0.0254(3) Uani 1 1 d .
H5A1 H 1.3300 0.1585 0.9354 0.030 Uiso 1 1 calc R
H5A2 H 1.3845 0.1186 0.9457 0.030 Uiso 1 1 calc R
C6A C 1.21142(11) 0.11795(3) 0.95269(7) 0.0237(3) Uani 1 1 d .
C7A C 1.12520(11) 0.14942(4) 0.95655(7) 0.0259(3) Uani 1 1 d .
H7A1 H 1.1076 0.1598 0.9084 0.039 Uiso 1 1 calc R
H7A2 H 1.1566 0.1687 0.9891 0.039 Uiso 1 1 calc R
H7A3 H 1.0567 0.1397 0.9745 0.039 Uiso 1 1 calc R
C8A C 1.24544(12) 0.10647(4) 1.03080(7) 0.0292(3) Uani 1 1 d .
H8A1 H 1.2993 0.0861 1.0313 0.044 Uiso 1 1 calc R
H8A2 H 1.1789 0.0985 1.0536 0.044 Uiso 1 1 calc R
H8A3 H 1.2799 0.1275 1.0573 0.044 Uiso 1 1 calc R
C10A C 1.00859(11) -0.00814(3) 0.79213(7) 0.0225(3) Uani 1 1 d .
C11A C 1.05156(10) 0.02786(3) 0.82694(7) 0.0207(2) Uani 1 1 d .
C12A C 1.05744(10) 0.06254(3) 0.79676(7) 0.0209(3) Uani 1 1 d .
H12A H 1.0242 0.0667 0.7494 0.025 Uiso 1 1 calc R
C13A C 1.11183(10) 0.09163(3) 0.83515(7) 0.0203(2) Uani 1 1 d .
C14A C 1.15671(10) 0.08610(3) 0.90744(7) 0.0206(3) Uani 1 1 d .
C15A C 1.14645(10) 0.05111(3) 0.93757(7) 0.0216(3) Uani 1 1 d .
H15A H 1.1734 0.0470 0.9863 0.026 Uiso 1 1 calc R
C16A C 1.09740(10) 0.02219(3) 0.89736(7) 0.0211(3) Uani 1 1 d .
C21A C 1.03917(11) -0.03529(3) 0.85313(7) 0.0228(3) Uani 1 1 d .
C22A C 1.02527(12) -0.07335(4) 0.85323(7) 0.0273(3) Uani 1 1 d .
H22A H 0.9922 -0.0857 0.8118 0.033 Uiso 1 1 calc R
C23A C 1.06064(12) -0.09303(4) 0.91510(8) 0.0310(3) Uani 1 1 d .
H23A H 1.0516 -0.1190 0.9158 0.037 Uiso 1 1 calc R
C24A C 1.10905(12) -0.07512(4) 0.97593(8) 0.0308(3) Uani 1 1 d .
H24A H 1.1322 -0.0890 1.0178 0.037 Uiso 1 1 calc R
C25A C 1.12390(11) -0.03708(4) 0.97601(7) 0.0262(3) Uani 1 1 d .
H25A H 1.1574 -0.0248 1.0174 0.031 Uiso 1 1 calc R
C26A C 1.08870(11) -0.01735(3) 0.91421(7) 0.0221(3) Uani 1 1 d .
C31A C 0.88114(11) -0.00728(4) 0.77097(7) 0.0255(3) Uani 1 1 d .
H31C H 0.8656 0.0113 0.7326 0.031 Uiso 1 1 calc R
H31D H 0.8579 -0.0316 0.7506 0.031 Uiso 1 1 calc R
C32A C 0.80989(11) 0.00155(4) 0.83239(7) 0.0279(3) Uani 1 1 d .
H32C H 0.8252 -0.0170 0.8709 0.033 Uiso 1 1 calc R
H32D H 0.8326 0.0259 0.8527 0.033 Uiso 1 1 calc R
C33A C 0.68478(12) 0.00215(4) 0.81025(8) 0.0302(3) Uani 1 1 d .
H33C H 0.6700 0.0194 0.7694 0.036 Uiso 1 1 calc R
H33D H 0.6609 -0.0227 0.7934 0.036 Uiso 1 1 calc R
C34A C 0.61514(12) 0.01366(4) 0.87066(8) 0.0344(3) Uani 1 1 d .
H34C H 0.6440 0.0374 0.8907 0.041 Uiso 1 1 calc R
H34D H 0.6244 -0.0050 0.9095 0.041 Uiso 1 1 calc R
C35A C 0.49137(13) 0.01782(5) 0.84717(9) 0.0409(4) Uani 1 1 d .
H35C H 0.4820 0.0371 0.8096 0.049 Uiso 1 1 calc R
H35D H 0.4632 -0.0057 0.8254 0.049 Uiso 1 1 calc R
C36A C 0.42135(14) 0.02785(5) 0.90762(10) 0.0503(4) Uani 1 1 d .
H36D H 0.3430 0.0307 0.8886 0.075 Uiso 1 1 calc R
H36E H 0.4486 0.0511 0.9296 0.075 Uiso 1 1 calc R
H36F H 0.4270 0.0083 0.9439 0.075 Uiso 1 1 calc R
C41A C 1.06921(11) -0.01753(3) 0.72469(7) 0.0245(3) Uani 1 1 d .
H41C H 1.0507 -0.0433 0.7105 0.029 Uiso 1 1 calc R
H41D H 1.0393 -0.0013 0.6848 0.029 Uiso 1 1 calc R
C42A C 1.19599(11) -0.01357(4) 0.73336(7) 0.0252(3) Uani 1 1 d .
H42C H 1.2265 -0.0276 0.7762 0.030 Uiso 1 1 calc R
H42D H 1.2159 0.0127 0.7411 0.030 Uiso 1 1 calc R
C43A C 1.24839(12) -0.02774(4) 0.66716(7) 0.0272(3) Uani 1 1 d .
H43C H 1.2378 -0.0548 0.6642 0.033 Uiso 1 1 calc R
H43D H 1.2080 -0.0167 0.6238 0.033 Uiso 1 1 calc R
C44A C 1.37167(12) -0.01935(4) 0.66634(8) 0.0325(3) Uani 1 1 d .
H44C H 1.4132 -0.0324 0.7069 0.039 Uiso 1 1 calc R
H44D H 1.3834 0.0074 0.6740 0.039 Uiso 1 1 calc R
C45A C 1.42018(13) -0.03048(4) 0.59662(8) 0.0355(3) Uani 1 1 d .
H45C H 1.4151 -0.0576 0.5912 0.043 Uiso 1 1 calc R
H45D H 1.3746 -0.0192 0.5555 0.043 Uiso 1 1 calc R
C46A C 1.54053(14) -0.01880(5) 0.59421(10) 0.0497(4) Uani 1 1 d .
H46D H 1.5674 -0.0266 0.5485 0.074 Uiso 1 1 calc R
H46E H 1.5865 -0.0303 0.6341 0.074 Uiso 1 1 calc R
H46F H 1.5459 0.0081 0.5985 0.074 Uiso 1 1 calc R
C1B C 1.14526(10) 0.18988(3) 0.70814(6) 0.0193(2) Uani 1 1 d .
C2B C 1.04123(10) 0.17208(3) 0.70876(6) 0.0192(2) Uani 1 1 d .
C3B C 1.03294(10) 0.14095(3) 0.75148(6) 0.0195(2) Uani 1 1 d .
H3B H 0.9626 0.1288 0.7512 0.023 Uiso 1 1 calc R
C4B C 0.94172(10) 0.18581(3) 0.66166(7) 0.0217(3) Uani 1 1 d .
H4B1 H 0.8810 0.1673 0.6620 0.026 Uiso 1 1 calc R
H4B2 H 0.9629 0.1877 0.6117 0.026 Uiso 1 1 calc R
C5B C 0.89615(11) 0.22318(3) 0.68370(7) 0.0240(3) Uani 1 1 d .
H5B1 H 0.8599 0.2198 0.7289 0.029 Uiso 1 1 calc R
H5B2 H 0.8373 0.2310 0.6463 0.029 Uiso 1 1 calc R
C6B C 0.98297(11) 0.25497(3) 0.69524(7) 0.0223(3) Uani 1 1 d .
C7B C 1.03040(12) 0.25713(4) 0.77478(7) 0.0268(3) Uani 1 1 d .
H7B1 H 1.0663 0.2337 0.7891 0.040 Uiso 1 1 calc R
H7B2 H 0.9693 0.2620 0.8051 0.040 Uiso 1 1 calc R
H7B3 H 1.0857 0.2771 0.7807 0.040 Uiso 1 1 calc R
C8B C 0.91800(12) 0.29108(4) 0.67970(8) 0.0281(3) Uani 1 1 d .
H8B1 H 0.8873 0.2914 0.6293 0.042 Uiso 1 1 calc R
H8B2 H 0.9687 0.3121 0.6889 0.042 Uiso 1 1 calc R
H8B3 H 0.8567 0.2927 0.7110 0.042 Uiso 1 1 calc R
C10B C 1.36043(10) 0.25085(3) 0.51515(7) 0.0207(3) Uani 1 1 d .
C11B C 1.26548(10) 0.24616(3) 0.56380(6) 0.0193(2) Uani 1 1 d .
C12B C 1.25150(10) 0.21987(3) 0.61607(6) 0.0194(2) Uani 1 1 d .
H12B H 1.3051 0.2007 0.6241 0.023 Uiso 1 1 calc R
C13B C 1.15888(10) 0.22118(3) 0.65750(6) 0.0191(2) Uani 1 1 d .
C14B C 1.08085(10) 0.25065(3) 0.64757(6) 0.0193(2) Uani 1 1 d .
C15B C 1.09745(10) 0.27699(3) 0.59494(6) 0.0200(2) Uani 1 1 d .
H15B H 1.0464 0.2970 0.5878 0.024 Uiso 1 1 calc R
C16B C 1.18718(10) 0.27451(3) 0.55285(6) 0.0195(2) Uani 1 1 d .
C21B C 1.31930(10) 0.28415(3) 0.47053(6) 0.0209(3) Uani 1 1 d .
C22B C 1.36907(11) 0.30152(4) 0.41523(7) 0.0252(3) Uani 1 1 d .
H22B H 1.4365 0.2921 0.3990 0.030 Uiso 1 1 calc R
C23B C 1.31867(12) 0.33291(4) 0.38391(7) 0.0287(3) Uani 1 1 d .
H23B H 1.3523 0.3451 0.3462 0.034 Uiso 1 1 calc R
C24B C 1.21990(12) 0.34667(4) 0.40715(7) 0.0278(3) Uani 1 1 d .
H24B H 1.1867 0.3681 0.3851 0.033 Uiso 1 1 calc R
C25B C 1.16912(11) 0.32936(3) 0.46236(7) 0.0234(3) Uani 1 1 d .
H25B H 1.1013 0.3387 0.4781 0.028 Uiso 1 1 calc R
C26B C 1.21963(10) 0.29813(3) 0.49395(6) 0.0208(3) Uani 1 1 d .
C31B C 1.47110(10) 0.25969(4) 0.56141(7) 0.0233(3) Uani 1 1 d .
H31E H 1.4928 0.2379 0.5913 0.028 Uiso 1 1 calc R
H31F H 1.5308 0.2639 0.5288 0.028 Uiso 1 1 calc R
C32B C 1.46563(12) 0.29307(4) 0.61060(7) 0.0273(3) Uani 1 1 d .
H32E H 1.4014 0.2900 0.6400 0.033 Uiso 1 1 calc R
H32F H 1.4517 0.3154 0.5806 0.033 Uiso 1 1 calc R
C33B C 1.57205(12) 0.29902(4) 0.66087(8) 0.0333(3) Uani 1 1 d .
H33E H 1.6348 0.3045 0.6314 0.040 Uiso 1 1 calc R
H33F H 1.5612 0.3209 0.6913 0.040 Uiso 1 1 calc R
C34B C 1.60498(12) 0.26624(4) 0.70973(7) 0.0307(3) Uani 1 1 d .
H34E H 1.6247 0.2453 0.6793 0.037 Uiso 1 1 calc R
H34F H 1.6730 0.2729 0.7410 0.037 Uiso 1 1 calc R
C35B C 1.51555(13) 0.25351(4) 0.75724(8) 0.0342(3) Uani 1 1 d .
H35E H 1.4465 0.2472 0.7266 0.041 Uiso 1 1 calc R
H35F H 1.4976 0.2739 0.7895 0.041 Uiso 1 1 calc R
C36B C 1.55346(15) 0.22012(5) 0.80228(9) 0.0423(4) Uani 1 1 d .
H36G H 1.4939 0.2128 0.8322 0.063 Uiso 1 1 calc R
H36H H 1.6211 0.2264 0.8333 0.063 Uiso 1 1 calc R
H36I H 1.5698 0.1997 0.7705 0.063 Uiso 1 1 calc R
C41B C 1.38145(11) 0.21653(3) 0.46931(7) 0.0223(3) Uani 1 1 d .
H41E H 1.4441 0.2222 0.4399 0.027 Uiso 1 1 calc R
H41F H 1.4067 0.1963 0.5024 0.027 Uiso 1 1 calc R
C42B C 1.28399(11) 0.20222(4) 0.41906(7) 0.0251(3) Uani 1 1 d .
H42E H 1.2597 0.2217 0.3839 0.030 Uiso 1 1 calc R
H42F H 1.2201 0.1965 0.4474 0.030 Uiso 1 1 calc R
C43B C 1.31635(12) 0.16757(4) 0.37868(7) 0.0278(3) Uani 1 1 d .
H43E H 1.3732 0.1743 0.3455 0.033 Uiso 1 1 calc R
H43F H 1.3511 0.1496 0.4139 0.033 Uiso 1 1 calc R
C44B C 1.21796(14) 0.14911(4) 0.33565(8) 0.0382(4) Uani 1 1 d .
H44E H 1.1861 0.1666 0.2986 0.046 Uiso 1 1 calc R
H44F H 1.1592 0.1438 0.3684 0.046 Uiso 1 1 calc R
C45B C 1.24746(17) 0.11318(5) 0.29844(9) 0.0476(4) Uani 1 1 d .
H45E H 1.2829 0.0961 0.3351 0.057 Uiso 1 1 calc R
H45F H 1.1773 0.1015 0.2777 0.057 Uiso 1 1 calc R
C46B C 1.3244(3) 0.11778(5) 0.23997(11) 0.0794(8) Uani 1 1 d .
H46G H 1.3338 0.0940 0.2162 0.119 Uiso 1 1 calc R
H46H H 1.3974 0.1266 0.2608 0.119 Uiso 1 1 calc R
H46I H 1.2922 0.1357 0.2047 0.119 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'
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
C3 C1 C2 118.60(11) 3_756 .
C3 C1 C13 120.93(11) 3_756 .
C2 C1 C13 120.45(11) . .
C3 C2 C1 119.29(11) . .
C3 C2 C4 121.28(11) . .
C1 C2 C4 119.43(11) . .
C2 C3 C1 122.11(11) . 3_756
C2 C3 H3 118.9 . .
C1 C3 H3 118.9 3_756 .
C2 C4 C5 112.73(10) . .
C2 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
C2 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C4 C5 C6 116.60(10) . .
C4 C5 H5A 108.1 . .
C6 C5 H5A 108.1 . .
C4 C5 H5B 108.1 . .
C6 C5 H5B 108.1 . .
H5A C5 H5B 107.3 . .
C8 C6 C14 112.30(10) . .
C8 C6 C7 105.24(10) . .
C14 C6 C7 109.40(10) . .
C8 C6 C5 106.66(10) . .
C14 C6 C5 111.69(10) . .
C7 C6 C5 111.36(10) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C21 C10 C11 100.76(10) . .
C21 C10 C31 112.74(10) . .
C11 C10 C31 111.95(10) . .
C21 C10 C41 110.21(10) . .
C11 C10 C41 111.92(10) . .
C31 C10 C41 109.10(10) . .
C12 C11 C16 118.98(11) . .
C12 C11 C10 129.70(11) . .
C16 C11 C10 111.31(11) . .
C11 C12 C13 120.82(11) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 120.07(11) . .
C12 C13 C1 117.37(11) . .
C14 C13 C1 122.54(11) . .
C15 C14 C13 118.19(11) . .
C15 C14 C6 120.30(11) . .
C13 C14 C6 121.42(10) . .
C16 C15 C14 120.84(11) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C11 121.02(11) . .
C15 C16 C26 130.49(11) . .
C11 C16 C26 108.44(11) . .
C22 C21 C26 120.18(12) . .
C22 C21 C10 128.62(12) . .
C26 C21 C10 111.17(10) . .
C21 C22 C23 118.97(12) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 120.56(12) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120.98(12) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C26 C25 C24 118.36(12) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 C21 120.95(11) . .
C25 C26 C16 130.82(12) . .
C21 C26 C16 108.23(11) . .
C32 C31 C10 114.75(10) . .
C32 C31 H31A 108.6 . .
C10 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
C10 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C31 C32 C33 113.93(11) . .
C31 C32 H32A 108.8 . .
C33 C32 H32A 108.8 . .
C31 C32 H32B 108.8 . .
C33 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
C32 C33 C34 114.68(12) . .
C32 C33 H33A 108.6 . .
C34 C33 H33A 108.6 . .
C32 C33 H33B 108.6 . .
C34 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C35 C34 C33 114.61(13) . .
C35 C34 H34A 108.6 . .
C33 C34 H34A 108.6 . .
C35 C34 H34B 108.6 . .
C33 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
C36 C35 C34 113.32(14) . .
C36 C35 H35A 108.9 . .
C34 C35 H35A 108.9 . .
C36 C35 H35B 108.9 . .
C34 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C41 C10 115.14(11) . .
C42 C41 H41A 108.5 . .
C10 C41 H41A 108.5 . .
C42 C41 H41B 108.5 . .
C10 C41 H41B 108.5 . .
H41A C41 H41B 107.5 . .
C43 C42 C41 113.23(12) . .
C43 C42 H42A 108.9 . .
C41 C42 H42A 108.9 . .
C43 C42 H42B 108.9 . .
C41 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C44 C43 C42 115.21(12) . .
C44 C43 H43A 108.5 . .
C42 C43 H43A 108.5 . .
C44 C43 H43B 108.5 . .
C42 C43 H43B 108.5 . .
H43A C43 H43B 107.5 . .
C43 C44 C45 113.12(12) . .
C43 C44 H44A 109.0 . .
C45 C44 H44A 109.0 . .
C43 C44 H44B 109.0 . .
C45 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C46 C45 C44 113.97(13) . .
C46 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
C46 C45 H45B 108.8 . .
C44 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C3B C1A C2A 118.39(11) . .
C3B C1A C13A 120.13(11) . .
C2A C1A C13A 121.33(11) . .
C3A C2A C1A 119.15(11) . .
C3A C2A C4A 121.77(11) . .
C1A C2A C4A 119.03(11) . .
C2A C3A C1B 122.30(11) . .
C2A C3A H3A 118.9 . .
C1B C3A H3A 118.9 . .
C2A C4A C5A 114.67(11) . .
C2A C4A H4A1 108.6 . .
C5A C4A H4A1 108.6 . .
C2A C4A H4A2 108.6 . .
C5A C4A H4A2 108.6 . .
H4A1 C4A H4A2 107.6 . .
C4A C5A C6A 117.60(11) . .
C4A C5A H5A1 107.9 . .
C6A C5A H5A1 107.9 . .
C4A C5A H5A2 107.9 . .
C6A C5A H5A2 107.9 . .
H5A1 C5A H5A2 107.2 . .
C8A C6A C14A 112.42(10) . .
C8A C6A C7A 106.20(11) . .
C14A C6A C7A 108.93(10) . .
C8A C6A C5A 106.32(11) . .
C14A C6A C5A 112.03(10) . .
C7A C6A C5A 110.79(10) . .
C6A C7A H7A1 109.5 . .
C6A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C6A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C6A C8A H8A1 109.5 . .
C6A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C6A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C21A C10A C11A 100.61(10) . .
C21A C10A C31A 111.81(10) . .
C11A C10A C31A 112.38(10) . .
C21A C10A C41A 111.48(10) . .
C11A C10A C41A 111.71(10) . .
C31A C10A C41A 108.73(10) . .
C12A C11A C16A 119.23(11) . .
C12A C11A C10A 129.16(11) . .
C16A C11A C10A 111.41(11) . .
C11A C12A C13A 120.92(11) . .
C11A C12A H12A 119.5 . .
C13A C12A H12A 119.5 . .
C12A C13A C14A 119.91(11) . .
C12A C13A C1A 116.41(11) . .
C14A C13A C1A 123.61(11) . .
C15A C14A C13A 118.05(11) . .
C15A C14A C6A 120.50(11) . .
C13A C14A C6A 121.41(11) . .
C16A C15A C14A 121.04(11) . .
C16A C15A H15A 119.5 . .
C14A C15A H15A 119.5 . .
C15A C16A C11A 120.71(11) . .
C15A C16A C26A 130.80(12) . .
C11A C16A C26A 108.38(11) . .
C22A C21A C26A 120.20(12) . .
C22A C21A C10A 128.38(12) . .
C26A C21A C10A 111.41(11) . .
C21A C22A C23A 118.84(13) . .
C21A C22A H22A 120.6 . .
C23A C22A H22A 120.6 . .
C24A C23A C22A 120.89(12) . .
C24A C23A H23A 119.6 . .
C22A C23A H23A 119.6 . .
C23A C24A C25A 120.56(13) . .
C23A C24A H24A 119.7 . .
C25A C24A H24A 119.7 . .
C24A C25A C26A 118.66(13) . .
C24A C25A H25A 120.7 . .
C26A C25A H25A 120.7 . .
C25A C26A C21A 120.85(12) . .
C25A C26A C16A 130.95(12) . .
C21A C26A C16A 108.15(11) . .
C32A C31A C10A 114.78(11) . .
C32A C31A H31C 108.6 . .
C10A C31A H31C 108.6 . .
C32A C31A H31D 108.6 . .
C10A C31A H31D 108.6 . .
H31C C31A H31D 107.5 . .
C33A C32A C31A 113.78(11) . .
C33A C32A H32C 108.8 . .
C31A C32A H32C 108.8 . .
C33A C32A H32D 108.8 . .
C31A C32A H32D 108.8 . .
H32C C32A H32D 107.7 . .
C34A C33A C32A 113.27(12) . .
C34A C33A H33C 108.9 . .
C32A C33A H33C 108.9 . .
C34A C33A H33D 108.9 . .
C32A C33A H33D 108.9 . .
H33C C33A H33D 107.7 . .
C33A C34A C35A 113.56(12) . .
C33A C34A H34C 108.9 . .
C35A C34A H34C 108.9 . .
C33A C34A H34D 108.9 . .
C35A C34A H34D 108.9 . .
H34C C34A H34D 107.7 . .
C36A C35A C34A 113.69(14) . .
C36A C35A H35C 108.8 . .
C34A C35A H35C 108.8 . .
C36A C35A H35D 108.8 . .
C34A C35A H35D 108.8 . .
H35C C35A H35D 107.7 . .
C35A C36A H36D 109.5 . .
C35A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C35A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C42A C41A C10A 115.41(11) . .
C42A C41A H41C 108.4 . .
C10A C41A H41C 108.4 . .
C42A C41A H41D 108.4 . .
C10A C41A H41D 108.4 . .
H41C C41A H41D 107.5 . .
C41A C42A C43A 111.15(11) . .
C41A C42A H42C 109.4 . .
C43A C42A H42C 109.4 . .
C41A C42A H42D 109.4 . .
C43A C42A H42D 109.4 . .
H42C C42A H42D 108.0 . .
C44A C43A C42A 114.42(11) . .
C44A C43A H43C 108.7 . .
C42A C43A H43C 108.7 . .
C44A C43A H43D 108.7 . .
C42A C43A H43D 108.7 . .
H43C C43A H43D 107.6 . .
C43A C44A C45A 113.68(12) . .
C43A C44A H44C 108.8 . .
C45A C44A H44C 108.8 . .
C43A C44A H44D 108.8 . .
C45A C44A H44D 108.8 . .
H44C C44A H44D 107.7 . .
C46A C45A C44A 112.85(13) . .
C46A C45A H45C 109.0 . .
C44A C45A H45C 109.0 . .
C46A C45A H45D 109.0 . .
C44A C45A H45D 109.0 . .
H45C C45A H45D 107.8 . .
C45A C46A H46D 109.5 . .
C45A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C45A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
C3A C1B C2B 118.44(11) . .
C3A C1B C13B 121.41(11) . .
C2B C1B C13B 120.00(11) . .
C3B C2B C1B 119.05(11) . .
C3B C2B C4B 120.76(11) . .
C1B C2B C4B 120.15(11) . .
C2B C3B C1A 122.66(11) . .
C2B C3B H3B 118.7 . .
C1A C3B H3B 118.7 . .
C2B C4B C5B 114.81(10) . .
C2B C4B H4B1 108.6 . .
C5B C4B H4B1 108.6 . .
C2B C4B H4B2 108.6 . .
C5B C4B H4B2 108.6 . .
H4B1 C4B H4B2 107.5 . .
C4B C5B C6B 116.31(10) . .
C4B C5B H5B1 108.2 . .
C6B C5B H5B1 108.2 . .
C4B C5B H5B2 108.2 . .
C6B C5B H5B2 108.2 . .
H5B1 C5B H5B2 107.4 . .
C8B C6B C14B 112.09(10) . .
C8B C6B C7B 106.01(10) . .
C14B C6B C7B 108.98(10) . .
C8B C6B C5B 106.46(10) . .
C14B C6B C5B 112.25(10) . .
C7B C6B C5B 110.87(10) . .
C6B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C6B C8B H8B1 109.5 . .
C6B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C6B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C21B C10B C11B 101.00(10) . .
C21B C10B C41B 113.37(10) . .
C11B C10B C41B 113.98(10) . .
C21B C10B C31B 111.11(10) . .
C11B C10B C31B 109.74(10) . .
C41B C10B C31B 107.58(10) . .
C12B C11B C16B 119.29(11) . .
C12B C11B C10B 129.67(11) . .
C16B C11B C10B 110.97(10) . .
C11B C12B C13B 120.90(11) . .
C11B C12B H12B 119.5 . .
C13B C12B H12B 119.5 . .
C12B C13B C14B 119.66(11) . .
C12B C13B C1B 117.17(11) . .
C14B C13B C1B 123.11(11) . .
C15B C14B C13B 118.25(11) . .
C15B C14B C6B 119.93(11) . .
C13B C14B C6B 121.76(11) . .
C16B C15B C14B 121.22(11) . .
C16B C15B H15B 119.4 . .
C14B C15B H15B 119.4 . .
C15B C16B C11B 120.60(11) . .
C15B C16B C26B 130.74(11) . .
C11B C16B C26B 108.66(11) . .
C22B C21B C26B 120.07(12) . .
C22B C21B C10B 128.79(12) . .
C26B C21B C10B 111.09(10) . .
C21B C22B C23B 118.96(12) . .
C21B C22B H22B 120.5 . .
C23B C22B H22B 120.5 . .
C24B C23B C22B 120.85(12) . .
C24B C23B H23B 119.6 . .
C22B C23B H23B 119.6 . .
C23B C24B C25B 120.61(12) . .
C23B C24B H24B 119.7 . .
C25B C24B H24B 119.7 . .
C26B C25B C24B 118.62(12) . .
C26B C25B H25B 120.7 . .
C24B C25B H25B 120.7 . .
C25B C26B C21B 120.89(11) . .
C25B C26B C16B 131.04(12) . .
C21B C26B C16B 108.07(11) . .
C32B C31B C10B 114.81(11) . .
C32B C31B H31E 108.6 . .
C10B C31B H31E 108.6 . .
C32B C31B H31F 108.6 . .
C10B C31B H31F 108.6 . .
H31E C31B H31F 107.5 . .
C31B C32B C33B 113.80(12) . .
C31B C32B H32E 108.8 . .
C33B C32B H32E 108.8 . .
C31B C32B H32F 108.8 . .
C33B C32B H32F 108.8 . .
H32E C32B H32F 107.7 . .
C34B C33B C32B 114.45(11) . .
C34B C33B H33E 108.6 . .
C32B C33B H33E 108.6 . .
C34B C33B H33F 108.6 . .
C32B C33B H33F 108.6 . .
H33E C33B H33F 107.6 . .
C35B C34B C33B 115.17(12) . .
C35B C34B H34E 108.5 . .
C33B C34B H34E 108.5 . .
C35B C34B H34F 108.5 . .
C33B C34B H34F 108.5 . .
H34E C34B H34F 107.5 . .
C34B C35B C36B 111.85(13) . .
C34B C35B H35E 109.2 . .
C36B C35B H35E 109.2 . .
C34B C35B H35F 109.2 . .
C36B C35B H35F 109.2 . .
H35E C35B H35F 107.9 . .
C35B C36B H36G 109.5 . .
C35B C36B H36H 109.5 . .
H36G C36B H36H 109.5 . .
C35B C36B H36I 109.5 . .
H36G C36B H36I 109.5 . .
H36H C36B H36I 109.5 . .
C42B C41B C10B 117.54(11) . .
C42B C41B H41E 107.9 . .
C10B C41B H41E 107.9 . .
C42B C41B H41F 107.9 . .
C10B C41B H41F 107.9 . .
H41E C41B H41F 107.2 . .
C41B C42B C43B 111.63(11) . .
C41B C42B H42E 109.3 . .
C43B C42B H42E 109.3 . .
C41B C42B H42F 109.3 . .
C43B C42B H42F 109.3 . .
H42E C42B H42F 108.0 . .
C44B C43B C42B 113.72(12) . .
C44B C43B H43E 108.8 . .
C42B C43B H43E 108.8 . .
C44B C43B H43F 108.8 . .
C42B C43B H43F 108.8 . .
H43E C43B H43F 107.7 . .
C43B C44B C45B 114.46(14) . .
C43B C44B H44E 108.6 . .
C45B C44B H44E 108.6 . .
C43B C44B H44F 108.6 . .
C45B C44B H44F 108.6 . .
H44E C44B H44F 107.6 . .
C46B C45B C44B 114.61(14) . .
C46B C45B H45E 108.6 . .
C44B C45B H45E 108.6 . .
C46B C45B H45F 108.6 . .
C44B C45B H45F 108.6 . .
H45E C45B H45F 107.6 . .
C45B C46B H46G 109.5 . .
C45B C46B H46H 109.5 . .
H46G C46B H46H 109.5 . .
C45B C46B H46I 109.5 . .
H46G C46B H46I 109.5 . .
H46H C46B H46I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.3976(17) 3_756
C1 C2 1.4049(17) .
C1 C13 1.4893(16) .
C2 C3 1.3901(17) .
C2 C4 1.5022(17) .
C3 C1 1.3976(17) 3_756
C3 H3 0.9500 .
C4 C5 1.5314(17) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.5562(17) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C8 1.5321(17) .
C6 C14 1.5412(17) .
C6 C7 1.5434(17) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C21 1.5235(17) .
C10 C11 1.5245(17) .
C10 C31 1.5425(18) .
C10 C41 1.5492(17) .
C11 C12 1.3860(17) .
C11 C16 1.3934(17) .
C12 C13 1.4027(17) .
C12 H12 0.9500 .
C13 C14 1.4211(17) .
C14 C15 1.3941(17) .
C15 C16 1.3923(17) .
C15 H15 0.9500 .
C16 C26 1.4690(17) .
C21 C22 1.3861(18) .
C21 C26 1.3995(18) .
C22 C23 1.3943(19) .
C22 H22 0.9500 .
C23 C24 1.386(2) .
C23 H23 0.9500 .
C24 C25 1.3909(18) .
C24 H24 0.9500 .
C25 C26 1.3902(18) .
C25 H25 0.9500 .
C31 C32 1.5240(18) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.5299(19) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.531(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.528(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.515(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C41 C42 1.5301(19) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.528(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.512(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.522(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.512(2) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C1A C3B 1.3953(17) .
C1A C2A 1.4047(18) .
C1A C13A 1.4938(17) .
C2A C3A 1.3932(17) .
C2A C4A 1.5076(17) .
C3A C1B 1.4003(18) .
C3A H3A 0.9500 .
C4A C5A 1.5333(19) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.5613(18) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A C8A 1.5362(18) .
C6A C14A 1.5424(17) .
C6A C7A 1.5451(18) .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C10A C21A 1.5253(17) .
C10A C11A 1.5273(17) .
C10A C31A 1.5441(18) .
C10A C41A 1.5449(17) .
C11A C12A 1.3818(17) .
C11A C16A 1.3944(18) .
C12A C13A 1.4033(18) .
C12A H12A 0.9500 .
C13A C14A 1.4220(17) .
C14A C15A 1.3976(17) .
C15A C16A 1.3896(18) .
C15A H15A 0.9500 .
C16A C26A 1.4734(17) .
C21A C22A 1.3900(18) .
C21A C26A 1.3986(18) .
C22A C23A 1.391(2) .
C22A H22A 0.9500 .
C23A C24A 1.390(2) .
C23A H23A 0.9500 .
C24A C25A 1.3908(19) .
C24A H24A 0.9500 .
C25A C26A 1.3909(18) .
C25A H25A 0.9500 .
C31A C32A 1.5220(18) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.5201(19) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A C34A 1.518(2) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C35A 1.517(2) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A C36A 1.508(2) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C41A C42A 1.5206(19) .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C42A C43A 1.5230(18) .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C43A C44A 1.510(2) .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C44A C45A 1.525(2) .
C44A H44C 0.9900 .
C44A H44D 0.9900 .
C45A C46A 1.508(2) .
C45A H45C 0.9900 .
C45A H45D 0.9900 .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C1B C2B 1.4047(17) .
C1B C13B 1.4948(16) .
C2B C3B 1.3904(17) .
C2B C4B 1.5031(17) .
C3B H3B 0.9500 .
C4B C5B 1.5305(17) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.5549(17) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C8B 1.5380(17) .
C6B C14B 1.5408(16) .
C6B C7B 1.5442(18) .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C10B C21B 1.5241(17) .
C10B C11B 1.5258(16) .
C10B C41B 1.5430(17) .
C10B C31B 1.5513(17) .
C11B C12B 1.3843(17) .
C11B C16B 1.3948(17) .
C12B C13B 1.4078(17) .
C12B H12B 0.9500 .
C13B C14B 1.4214(17) .
C14B C15B 1.3964(17) .
C15B C16B 1.3888(17) .
C15B H15B 0.9500 .
C16B C26B 1.4722(17) .
C21B C22B 1.3873(18) .
C21B C26B 1.4021(18) .
C22B C23B 1.3928(19) .
C22B H22B 0.9500 .
C23B C24B 1.388(2) .
C23B H23B 0.9500 .
C24B C25B 1.3911(19) .
C24B H24B 0.9500 .
C25B C26B 1.3905(18) .
C25B H25B 0.9500 .
C31B C32B 1.5241(18) .
C31B H31E 0.9900 .
C31B H31F 0.9900 .
C32B C33B 1.5310(19) .
C32B H32E 0.9900 .
C32B H32F 0.9900 .
C33B C34B 1.528(2) .
C33B H33E 0.9900 .
C33B H33F 0.9900 .
C34B C35B 1.521(2) .
C34B H34E 0.9900 .
C34B H34F 0.9900 .
C35B C36B 1.520(2) .
C35B H35E 0.9900 .
C35B H35F 0.9900 .
C36B H36G 0.9800 .
C36B H36H 0.9800 .
C36B H36I 0.9800 .
C41B C42B 1.5235(18) .
C41B H41E 0.9900 .
C41B H41F 0.9900 .
C42B C43B 1.5323(18) .
C42B H42E 0.9900 .
C42B H42F 0.9900 .
C43B C44B 1.522(2) .
C43B H43E 0.9900 .
C43B H43F 0.9900 .
C44B C45B 1.532(2) .
C44B H44E 0.9900 .
C44B H44F 0.9900 .
C45B C46B 1.498(3) .
C45B H45E 0.9900 .
C45B H45F 0.9900 .
C46B H46G 0.9800 .
C46B H46H 0.9800 .
C46B H46I 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 C1 C2 C3 -0.10(19) 3_756 .
C13 C1 C2 C3 -178.39(11) . .
C3 C1 C2 C4 -179.99(11) 3_756 .
C13 C1 C2 C4 1.71(17) . .
C1 C2 C3 C1 0.1(2) . 3_756
C4 C2 C3 C1 179.99(11) . 3_756
C3 C2 C4 C5 -108.05(13) . .
C1 C2 C4 C5 71.84(14) . .
C2 C4 C5 C6 -52.76(14) . .
C4 C5 C6 C8 -152.55(10) . .
C4 C5 C6 C14 -29.50(14) . .
C4 C5 C6 C7 93.14(13) . .
C21 C10 C11 C12 178.25(12) . .
C31 C10 C11 C12 58.19(17) . .
C41 C10 C11 C12 -64.66(17) . .
C21 C10 C11 C16 -2.25(13) . .
C31 C10 C11 C16 -122.31(11) . .
C41 C10 C11 C16 114.84(12) . .
C16 C11 C12 C13 -0.60(18) . .
C10 C11 C12 C13 178.87(12) . .
C11 C12 C13 C14 2.68(18) . .
C11 C12 C13 C1 -175.78(11) . .
C3 C1 C13 C12 -46.25(16) 3_756 .
C2 C1 C13 C12 132.01(12) . .
C3 C1 C13 C14 135.33(12) 3_756 .
C2 C1 C13 C14 -46.41(17) . .
C12 C13 C14 C15 -2.25(17) . .
C1 C13 C14 C15 176.13(11) . .
C12 C13 C14 C6 174.19(11) . .
C1 C13 C14 C6 -7.42(18) . .
C8 C6 C14 C15 3.02(16) . .
C7 C6 C14 C15 119.49(12) . .
C5 C6 C14 C15 -116.75(12) . .
C8 C6 C14 C13 -173.35(11) . .
C7 C6 C14 C13 -56.88(14) . .
C5 C6 C14 C13 66.88(14) . .
C13 C14 C15 C16 -0.20(18) . .
C6 C14 C15 C16 -176.68(11) . .
C14 C15 C16 C11 2.30(18) . .
C14 C15 C16 C26 179.47(12) . .
C12 C11 C16 C15 -1.89(18) . .
C10 C11 C16 C15 178.55(11) . .
C12 C11 C16 C26 -179.62(11) . .
C10 C11 C16 C26 0.82(14) . .
C11 C10 C21 C22 -179.05(13) . .
C31 C10 C21 C22 -59.57(17) . .
C41 C10 C21 C22 62.60(17) . .
C11 C10 C21 C26 2.99(13) . .
C31 C10 C21 C26 122.47(11) . .
C41 C10 C21 C26 -115.36(12) . .
C26 C21 C22 C23 0.34(19) . .
C10 C21 C22 C23 -177.46(13) . .
C21 C22 C23 C24 0.0(2) . .
C22 C23 C24 C25 -0.1(2) . .
C23 C24 C25 C26 -0.2(2) . .
C24 C25 C26 C21 0.54(19) . .
C24 C25 C26 C16 -179.16(13) . .
C22 C21 C26 C25 -0.63(19) . .
C10 C21 C26 C25 177.53(11) . .
C22 C21 C26 C16 179.14(11) . .
C10 C21 C26 C16 -2.70(14) . .
C15 C16 C26 C25 3.5(2) . .
C11 C16 C26 C25 -179.10(13) . .
C15 C16 C26 C21 -176.28(12) . .
C11 C16 C26 C21 1.16(14) . .
C21 C10 C31 C32 -50.91(14) . .
C11 C10 C31 C32 61.86(14) . .
C41 C10 C31 C32 -173.70(10) . .
C10 C31 C32 C33 -169.73(11) . .
C31 C32 C33 C34 67.57(16) . .
C32 C33 C34 C35 60.99(17) . .
C33 C34 C35 C36 63.52(18) . .
C21 C10 C41 C42 58.92(14) . .
C11 C10 C41 C42 -52.33(14) . .
C31 C10 C41 C42 -176.78(11) . .
C10 C41 C42 C43 -164.06(11) . .
C41 C42 C43 C44 -62.99(17) . .
C42 C43 C44 C45 179.06(13) . .
C43 C44 C45 C46 175.20(15) . .
C3B C1A C2A C3A -0.81(17) . .
C13A C1A C2A C3A 174.69(11) . .
C3B C1A C2A C4A -178.32(11) . .
C13A C1A C2A C4A -2.82(17) . .
C1A C2A C3A C1B 0.26(18) . .
C4A C2A C3A C1B 177.71(11) . .
C3A C2A C4A C5A 113.82(13) . .
C1A C2A C4A C5A -68.73(15) . .
C2A C4A C5A C6A 50.75(15) . .
C4A C5A C6A C8A 153.22(11) . .
C4A C5A C6A C14A 30.04(15) . .
C4A C5A C6A C7A -91.82(13) . .
C21A C10A C11A C12A 173.78(12) . .
C31A C10A C11A C12A -67.15(16) . .
C41A C10A C11A C12A 55.38(17) . .
C21A C10A C11A C16A -1.06(13) . .
C31A C10A C11A C16A 118.01(12) . .
C41A C10A C11A C16A -119.46(12) . .
C16A C11A C12A C13A 2.03(18) . .
C10A C11A C12A C13A -172.47(12) . .
C11A C12A C13A C14A -3.26(18) . .
C11A C12A C13A C1A 173.79(11) . .
C3B C1A C13A C12A 45.14(16) . .
C2A C1A C13A C12A -130.28(12) . .
C3B C1A C13A C14A -137.93(12) . .
C2A C1A C13A C14A 46.65(17) . .
C12A C13A C14A C15A 1.11(17) . .
C1A C13A C14A C15A -175.72(11) . .
C12A C13A C14A C6A -176.68(11) . .
C1A C13A C14A C6A 6.49(18) . .
C8A C6A C14A C15A -2.32(17) . .
C7A C6A C14A C15A -119.74(12) . .
C5A C6A C14A C15A 117.34(13) . .
C8A C6A C14A C13A 175.41(11) . .
C7A C6A C14A C13A 57.99(15) . .
C5A C6A C14A C13A -64.93(15) . .
C13A C14A C15A C16A 2.24(18) . .
C6A C14A C15A C16A -179.96(11) . .
C14A C15A C16A C11A -3.53(19) . .
C14A C15A C16A C26A 172.24(12) . .
C12A C11A C16A C15A 1.35(18) . .
C10A C11A C16A C15A 176.77(11) . .
C12A C11A C16A C26A -175.27(11) . .
C10A C11A C16A C26A 0.14(14) . .
C11A C10A C21A C22A -177.15(13) . .
C31A C10A C21A C22A 63.37(17) . .
C41A C10A C21A C22A -58.58(17) . .
C11A C10A C21A C26A 1.68(13) . .
C31A C10A C21A C26A -117.81(12) . .
C41A C10A C21A C26A 120.24(12) . .
C26A C21A C22A C23A 0.48(19) . .
C10A C21A C22A C23A 179.22(13) . .
C21A C22A C23A C24A 0.0(2) . .
C22A C23A C24A C25A -0.5(2) . .
C23A C24A C25A C26A 0.4(2) . .
C24A C25A C26A C21A 0.10(19) . .
C24A C25A C26A C16A -177.11(13) . .
C22A C21A C26A C25A -0.54(19) . .
C10A C21A C26A C25A -179.48(11) . .
C22A C21A C26A C16A 177.24(12) . .
C10A C21A C26A C16A -1.70(14) . .
C15A C16A C26A C25A 2.3(2) . .
C11A C16A C26A C25A 178.44(13) . .
C15A C16A C26A C21A -175.21(13) . .
C11A C16A C26A C21A 0.96(14) . .
C21A C10A C31A C32A 56.27(14) . .
C11A C10A C31A C32A -56.02(14) . .
C41A C10A C31A C32A 179.78(11) . .
C10A C31A C32A C33A -179.88(11) . .
C31A C32A C33A C34A -175.88(12) . .
C32A C33A C34A C35A 174.55(13) . .
C33A C34A C35A C36A 177.82(14) . .
C21A C10A C41A C42A -65.54(14) . .
C11A C10A C41A C42A 46.16(15) . .
C31A C10A C41A C42A 170.75(10) . .
C10A C41A C42A C43A 173.30(11) . .
C41A C42A C43A C44A 170.81(11) . .
C42A C43A C44A C45A -174.52(12) . .
C43A C44A C45A C46A 174.83(14) . .
C2A C3A C1B C2B 0.85(18) . .
C2A C3A C1B C13B -174.67(11) . .
C3A C1B C2B C3B -1.39(17) . .
C13B C1B C2B C3B 174.20(11) . .
C3A C1B C2B C4B -179.13(11) . .
C13B C1B C2B C4B -3.54(17) . .
C1B C2B C3B C1A 0.86(18) . .
C4B C2B C3B C1A 178.59(11) . .
C2A C1A C3B C2B 0.25(18) . .
C13A C1A C3B C2B -175.30(11) . .
C3B C2B C4B C5B 113.01(13) . .
C1B C2B C4B C5B -69.29(15) . .
C2B C4B C5B C6B 51.33(15) . .
C4B C5B C6B C8B 152.72(11) . .
C4B C5B C6B C14B 29.73(15) . .
C4B C5B C6B C7B -92.42(13) . .
C21B C10B C11B C12B 178.42(12) . .
C41B C10B C11B C12B 56.50(17) . .
C31B C10B C11B C12B -64.22(16) . .
C21B C10B C11B C16B -4.61(13) . .
C41B C10B C11B C16B -126.53(11) . .
C31B C10B C11B C16B 112.75(11) . .
C16B C11B C12B C13B 0.76(18) . .
C10B C11B C12B C13B 177.52(11) . .
C11B C12B C13B C14B -2.45(18) . .
C11B C12B C13B C1B 174.80(11) . .
C3A C1B C13B C12B 44.63(16) . .
C2B C1B C13B C12B -130.81(12) . .
C3A C1B C13B C14B -138.22(12) . .
C2B C1B C13B C14B 46.33(17) . .
C12B C13B C14B C15B 1.82(17) . .
C1B C13B C14B C15B -175.26(11) . .
C12B C13B C14B C6B -175.44(11) . .
C1B C13B C14B C6B 7.48(18) . .
C8B C6B C14B C15B -3.47(16) . .
C7B C6B C14B C15B -120.49(12) . .
C5B C6B C14B C15B 116.29(12) . .
C8B C6B C14B C13B 173.75(11) . .
C7B C6B C14B C13B 56.73(15) . .
C5B C6B C14B C13B -66.49(15) . .
C13B C14B C15B C16B 0.44(17) . .
C6B C14B C15B C16B 177.76(11) . .
C14B C15B C16B C11B -2.16(18) . .
C14B C15B C16B C26B 178.42(12) . .
C12B C11B C16B C15B 1.55(18) . .
C10B C11B C16B C15B -175.78(11) . .
C12B C11B C16B C26B -178.92(11) . .
C10B C11B C16B C26B 3.76(13) . .
C11B C10B C21B C22B -178.69(12) . .
C41B C10B C21B C22B -56.34(17) . .
C31B C10B C21B C22B 64.96(16) . .
C11B C10B C21B C26B 3.90(13) . .
C41B C10B C21B C26B 126.25(11) . .
C31B C10B C21B C26B -112.45(11) . .
C26B C21B C22B C23B 0.22(19) . .
C10B C21B C22B C23B -176.99(12) . .
C21B C22B C23B C24B -0.3(2) . .
C22B C23B C24B C25B 0.0(2) . .
C23B C24B C25B C26B 0.31(19) . .
C24B C25B C26B C21B -0.39(18) . .
C24B C25B C26B C16B 179.29(12) . .
C22B C21B C26B C25B 0.13(18) . .
C10B C21B C26B C25B 177.80(11) . .
C22B C21B C26B C16B -179.62(11) . .
C10B C21B C26B C16B -1.95(13) . .
C15B C16B C26B C25B -1.4(2) . .
C11B C16B C26B C25B 179.16(13) . .
C15B C16B C26B C21B 178.35(12) . .
C11B C16B C26B C21B -1.12(13) . .
C21B C10B C31B C32B 55.45(14) . .
C11B C10B C31B C32B -55.40(14) . .
C41B C10B C31B C32B -179.92(10) . .
C10B C31B C32B C33B 174.40(11) . .
C31B C32B C33B C34B -57.48(16) . .
C32B C33B C34B C35B -56.62(17) . .
C33B C34B C35B C36B 178.16(12) . .
C21B C10B C41B C42B -56.97(14) . .
C11B C10B C41B C42B 57.85(15) . .
C31B C10B C41B C42B 179.77(10) . .
C10B C41B C42B C43B -178.49(10) . .
C41B C42B C43B C44B 172.03(11) . .
C42B C43B C44B C45B -176.63(12) . .
C43B C44B C45B C46B -66.1(2) . .
