#------------------------------------------------------------------------------
#$Date: 2019-11-25 16:11:40 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130963.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_4130963
loop_
_publ_author_name
'Lu, Xuefeng'
'Lee, Sangsu'
'Kim, Jun Oh'
'Gopalakrishna, Tullimilli Y.'
'Phan, Hoa'
'Herng, Tun Seng'
'Lim, Zhenglong'
'Zeng, Zebing'
'Ding, Jun'
'Kim, Dongho'
'Wu, Jishan'
_publ_section_title
;
 Stable 3,6-Linked Fluorenyl Radical Oligomers with Intramolecular
 Antiferromagnetic Coupling and Polyradical Characters.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13048
_journal_page_last               13058
_journal_paper_doi               10.1021/jacs.6b08138
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C91.50 H91.50 N0'
_chemical_formula_sum            'C91.5 H91.5 N0'
_chemical_formula_weight         1191.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.306(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.8736(15)
_cell_length_b                   19.1675(6)
_cell_length_c                   16.5421(5)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.229
_cell_measurement_theta_min      2.486
_cell_volume                     15056.1(8)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2015.5.2'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42041
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.229
_diffrn_reflns_theta_min         2.486
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             5124
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.000005(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         12573
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0998
_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)+(0.1515P)²+48.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9297
_reflns_number_total             12573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b08138_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C91.50 H91.50 N0'
_cod_database_code               4130963
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.31735(7) 0.68646(16) 0.24157(19) 0.0214(7) Uani 1 1 d . . . . .
C2A C 0.33386(7) 0.62896(17) 0.27276(19) 0.0227(7) Uani 1 1 d . . . . .
C3A C 0.35132(7) 0.59166(18) 0.2240(2) 0.0272(8) Uani 1 1 d . . . . .
H3A H 0.3513 0.6040 0.1684 0.033 Uiso 1 1 calc R U . . .
C4A C 0.36806(7) 0.53842(18) 0.2564(2) 0.0303(8) Uani 1 1 d . . . . .
H4A H 0.3798 0.5147 0.2234 0.036 Uiso 1 1 calc R U . . .
C5A C 0.36808(7) 0.51815(18) 0.3389(2) 0.0297(8) Uani 1 1 d . . . . .
H5A H 0.3798 0.4808 0.3606 0.036 Uiso 1 1 calc R U . . .
C6A C 0.35148(7) 0.55184(17) 0.3870(2) 0.0266(7) Uani 1 1 d . . . . .
H6A H 0.3516 0.5374 0.4420 0.032 Uiso 1 1 calc R U . . .
C7A C 0.33377(7) 0.60867(17) 0.3565(2) 0.0225(7) Uani 1 1 d . . . . .
C8A C 0.31691(7) 0.64483(17) 0.40631(19) 0.0228(7) Uani 1 1 d . . . . .
C9A C 0.30017(7) 0.70134(17) 0.37455(19) 0.0224(7) Uani 1 1 d . . . . .
C10A C 0.28354(7) 0.74098(18) 0.4243(2) 0.0262(7) Uani 1 1 d . . . . .
H10A H 0.2832 0.7279 0.4795 0.031 Uiso 1 1 calc R U . . .
C11A C 0.26819(7) 0.79697(19) 0.3939(2) 0.0304(8) Uani 1 1 d . . . . .
H11A H 0.2573 0.8225 0.4279 0.036 Uiso 1 1 calc R U . . .
C12A C 0.26846(7) 0.81712(19) 0.3125(2) 0.0300(8) Uani 1 1 d . . . . .
H12A H 0.2578 0.8566 0.2922 0.036 Uiso 1 1 calc R U . . .
C13A C 0.28360(7) 0.78151(18) 0.2622(2) 0.0273(8) Uani 1 1 d . . . . .
H13A H 0.2830 0.7955 0.2069 0.033 Uiso 1 1 calc R U . . .
C14A C 0.30065(7) 0.72262(16) 0.29158(19) 0.0215(7) Uani 1 1 d . . . . .
C15A C 0.31834(7) 0.71065(17) 0.1562(2) 0.0248(7) Uani 1 1 d . . . . .
C16A C 0.30449(7) 0.67584(17) 0.0897(2) 0.0248(7) Uani 1 1 d . . . . .
H16A H 0.2944 0.6344 0.0981 0.030 Uiso 1 1 calc R U . . .
C17A C 0.30508(7) 0.70045(18) 0.0101(2) 0.0261(7) Uani 1 1 d . . . . .
C18A C 0.31986(8) 0.76182(18) 0.0007(2) 0.0296(8) Uani 1 1 d . . . . .
H18A H 0.3204 0.7795 -0.0528 0.036 Uiso 1 1 calc R U . . .
C19A C 0.33390(8) 0.79842(18) 0.0666(2) 0.0310(8) Uani 1 1 d . . . . .
C20A C 0.33313(8) 0.77154(18) 0.1442(2) 0.0282(8) Uani 1 1 d . . . . .
H20A H 0.3429 0.7951 0.1899 0.034 Uiso 1 1 calc R U . . .
C21A C 0.31694(7) 0.62486(17) 0.49245(19) 0.0234(7) Uani 1 1 d . . . . .
C22A C 0.33872(7) 0.63945(18) 0.5578(2) 0.0260(7) Uani 1 1 d . . . . .
C23A C 0.36461(7) 0.67405(19) 0.5592(2) 0.0294(8) Uani 1 1 d . . . . .
H23A H 0.3704 0.6917 0.5103 0.035 Uiso 1 1 calc R U . . .
C24A C 0.38146(7) 0.68198(19) 0.6326(2) 0.0314(8) Uani 1 1 d . . . . .
H24A H 0.3990 0.7055 0.6335 0.038 Uiso 1 1 calc R U . . .
C25A C 0.37358(7) 0.65636(18) 0.7063(2) 0.0279(8) Uani 1 1 d . . . . .
C26A C 0.34757(7) 0.62234(17) 0.7047(2) 0.0247(7) Uani 1 1 d . . . . .
H26A H 0.3415 0.6061 0.7539 0.030 Uiso 1 1 calc R U . . .
C27A C 0.33091(7) 0.61256(17) 0.6319(2) 0.0239(7) Uani 1 1 d . . . . .
C28A C 0.30329(7) 0.57910(17) 0.61163(19) 0.0226(7) Uani 1 1 d . . . . .
C29A C 0.28675(7) 0.54155(16) 0.6589(2) 0.0230(7) Uani 1 1 d . . . . .
H29A H 0.2930 0.5331 0.7149 0.028 Uiso 1 1 calc R U . . .
C30A C 0.26050(7) 0.51599(17) 0.6231(2) 0.0240(7) Uani 1 1 d . . . . .
C31A C 0.25199(7) 0.52870(18) 0.5400(2) 0.0261(7) Uani 1 1 d . . . . .
H31A H 0.2341 0.5125 0.5163 0.031 Uiso 1 1 calc R U . . .
C32A C 0.26870(7) 0.56382(17) 0.4919(2) 0.0250(7) Uani 1 1 d . . . . .
H32A H 0.2626 0.5706 0.4355 0.030 Uiso 1 1 calc R U . . .
C33A C 0.29479(7) 0.58945(17) 0.52709(19) 0.0234(7) Uani 1 1 d . . . . .
C34A C 0.39235(7) 0.66280(18) 0.7835(2) 0.0308(8) Uani 1 1 d . . . . .
C35A C 0.42149(8) 0.6553(2) 0.7855(3) 0.0424(10) Uani 1 1 d . . . . .
H35A H 0.4293 0.6502 0.7357 0.051 Uiso 1 1 calc R U . . .
C36A C 0.43917(9) 0.6551(2) 0.8583(3) 0.0511(11) Uani 1 1 d . . . . .
H36A H 0.4588 0.6491 0.8572 0.061 Uiso 1 1 calc R U . . .
C37A C 0.42933(10) 0.6633(2) 0.9320(3) 0.0490(11) Uani 1 1 d . . . . .
C38A C 0.40024(10) 0.6730(2) 0.9305(3) 0.0449(10) Uani 1 1 d . . . . .
H38A H 0.3926 0.6796 0.9802 0.054 Uiso 1 1 calc R U . . .
C39A C 0.38245(8) 0.6731(2) 0.8574(2) 0.0370(9) Uani 1 1 d . . . . .
H39A H 0.3629 0.6805 0.8583 0.044 Uiso 1 1 calc R U . . .
C40A C 0.24224(7) 0.47647(17) 0.6725(2) 0.0251(7) Uani 1 1 d . . . . .
C41A C 0.25265(7) 0.42228(18) 0.7244(2) 0.0267(7) Uani 1 1 d . . . . .
H41A H 0.2722 0.4119 0.7303 0.032 Uiso 1 1 calc R U . . .
C42A C 0.23517(7) 0.38358(19) 0.7672(2) 0.0284(8) Uani 1 1 d . . . . .
H42A H 0.2429 0.3462 0.8006 0.034 Uiso 1 1 calc R U . . .
C43A C 0.20647(7) 0.39799(18) 0.7627(2) 0.0263(7) Uani 1 1 d . . . . .
C44A C 0.19644(8) 0.4537(2) 0.7121(2) 0.0333(8) Uani 1 1 d . . . . .
H44A H 0.1771 0.4659 0.7084 0.040 Uiso 1 1 calc R U . . .
C45A C 0.21367(8) 0.4914(2) 0.6677(2) 0.0333(8) Uani 1 1 d . . . . .
H45A H 0.2059 0.5281 0.6334 0.040 Uiso 1 1 calc R U . . .
C46A C 0.29012(8) 0.65921(19) -0.0618(2) 0.0292(8) Uani 1 1 d . . . . .
C47A C 0.30471(9) 0.58754(19) -0.0648(2) 0.0365(9) Uani 1 1 d . . . . .
H47A H 0.3246 0.5944 -0.0710 0.055 Uiso 1 1 calc R U . . .
H47B H 0.2956 0.5607 -0.1112 0.055 Uiso 1 1 calc R U . . .
H47C H 0.3032 0.5621 -0.0142 0.055 Uiso 1 1 calc R U . . .
C48A C 0.25891(8) 0.6489(2) -0.0510(2) 0.0368(9) Uani 1 1 d . . . . .
H48A H 0.2576 0.6235 -0.0003 0.055 Uiso 1 1 calc R U . . .
H48B H 0.2495 0.6221 -0.0972 0.055 Uiso 1 1 calc R U . . .
H48C H 0.2498 0.6945 -0.0489 0.055 Uiso 1 1 calc R U . . .
C49A C 0.29156(9) 0.6952(2) -0.1436(2) 0.0371(9) Uani 1 1 d . . . . .
H49A H 0.2831 0.7417 -0.1429 0.056 Uiso 1 1 calc R U . . .
H49B H 0.2813 0.6674 -0.1874 0.056 Uiso 1 1 calc R U . . .
H49C H 0.3113 0.6996 -0.1531 0.056 Uiso 1 1 calc R U . . .
C50A C 0.34859(8) 0.86750(18) 0.0517(2) 0.0385(9) Uani 1 1 d D . . . .
C51A C 0.32662(9) 0.9190(2) 0.0123(3) 0.0512(11) Uani 1 1 d D . . . .
H51A H 0.3171 0.8990 -0.0384 0.077 Uiso 1 1 calc R U . . .
H51B H 0.3359 0.9627 0.0002 0.077 Uiso 1 1 calc R U . . .
H51C H 0.3128 0.9284 0.0497 0.077 Uiso 1 1 calc R U . . .
C52A C 0.37112(9) 0.8550(2) -0.0056(3) 0.0548(12) Uani 1 1 d D . . . .
H52A H 0.3850 0.8212 0.0194 0.082 Uiso 1 1 calc R U . . .
H52B H 0.3806 0.8991 -0.0147 0.082 Uiso 1 1 calc R U . . .
H52C H 0.3621 0.8367 -0.0578 0.082 Uiso 1 1 calc R U . . .
C53A C 0.36271(10) 0.9003(2) 0.1314(2) 0.0567(13) Uani 1 1 d D . . . .
H53A H 0.3483 0.9127 0.1660 0.085 Uiso 1 1 calc R U . . .
H53B H 0.3729 0.9425 0.1189 0.085 Uiso 1 1 calc R U . . .
H53C H 0.3759 0.8668 0.1601 0.085 Uiso 1 1 calc R U . . .
C54A C 0.45171(19) 0.6638(4) 1.0046(5) 0.0691(14) Uani 0.5 1 d D U P A 1
C55A C 0.4680(2) 0.7324(5) 1.0095(6) 0.0730(18) Uani 0.5 1 d D U P A 1
H55A H 0.4805 0.7334 0.9669 0.110 Uiso 0.5 1 calc R U P A 1
H55B H 0.4793 0.7364 1.0631 0.110 Uiso 0.5 1 calc R U P A 1
H55C H 0.4548 0.7715 1.0016 0.110 Uiso 0.5 1 calc R U P A 1
C56A C 0.4724(2) 0.6023(5) 1.0010(9) 0.0679(18) Uani 0.5 1 d D U P A 1
H56A H 0.4833 0.5958 1.0547 0.102 Uiso 0.5 1 calc R U P A 1
H56B H 0.4852 0.6125 0.9608 0.102 Uiso 0.5 1 calc R U P A 1
H56C H 0.4618 0.5597 0.9852 0.102 Uiso 0.5 1 calc R U P A 1
C57A C 0.4370(2) 0.6570(6) 1.0818(6) 0.0731(17) Uani 0.5 1 d D U P A 1
H57A H 0.4226 0.6933 1.0816 0.110 Uiso 0.5 1 calc R U P A 1
H57B H 0.4509 0.6624 1.1302 0.110 Uiso 0.5 1 calc R U P A 1
H57C H 0.4282 0.6110 1.0827 0.110 Uiso 0.5 1 calc R U P A 1
C54' C 0.44647(19) 0.6589(4) 1.0197(5) 0.0694(14) Uani 0.5 1 d D U P A 2
C55' C 0.4519(2) 0.7325(4) 1.0534(7) 0.0776(18) Uani 0.5 1 d D U P A 2
H55D H 0.4340 0.7549 1.0598 0.116 Uiso 0.5 1 calc R U P A 2
H55E H 0.4618 0.7598 1.0156 0.116 Uiso 0.5 1 calc R U P A 2
H55F H 0.4636 0.7299 1.1065 0.116 Uiso 0.5 1 calc R U P A 2
C56' C 0.4751(2) 0.6234(6) 1.0132(8) 0.0694(18) Uani 0.5 1 d D U P A 2
H56D H 0.4840 0.6454 0.9696 0.104 Uiso 0.5 1 calc R U P A 2
H56E H 0.4720 0.5737 1.0010 0.104 Uiso 0.5 1 calc R U P A 2
H56F H 0.4873 0.6284 1.0650 0.104 Uiso 0.5 1 calc R U P A 2
C57' C 0.4313(2) 0.6178(5) 1.0815(6) 0.0700(18) Uani 0.5 1 d D U P A 2
H57D H 0.4449 0.6051 1.1287 0.105 Uiso 0.5 1 calc R U P A 2
H57E H 0.4230 0.5753 1.0556 0.105 Uiso 0.5 1 calc R U P A 2
H57F H 0.4164 0.6468 1.0994 0.105 Uiso 0.5 1 calc R U P A 2
C58A C 0.18636(16) 0.3581(4) 0.8096(4) 0.0150(17) Uani 0.5 1 d D U P B 1
C59A C 0.2005(3) 0.2950(5) 0.8537(6) 0.0219(19) Uani 0.5 1 d D U P B 1
H59A H 0.2078 0.2642 0.8141 0.033 Uiso 0.5 1 calc R U P B 1
H59B H 0.1867 0.2696 0.8814 0.033 Uiso 0.5 1 calc R U P B 1
H59C H 0.2160 0.3107 0.8940 0.033 Uiso 0.5 1 calc R U P B 1
C60A C 0.1756(2) 0.4079(5) 0.8722(6) 0.0275(18) Uani 0.5 1 d D U P B 1
H60A H 0.1915 0.4341 0.9005 0.041 Uiso 0.5 1 calc R U P B 1
H60B H 0.1667 0.3807 0.9120 0.041 Uiso 0.5 1 calc R U P B 1
H60C H 0.1619 0.4404 0.8440 0.041 Uiso 0.5 1 calc R U P B 1
C61A C 0.1610(2) 0.3316(5) 0.7508(6) 0.0203(17) Uani 0.5 1 d D U P B 1
H61A H 0.1510 0.3714 0.7234 0.030 Uiso 0.5 1 calc R U P B 1
H61B H 0.1482 0.3058 0.7815 0.030 Uiso 0.5 1 calc R U P B 1
H61C H 0.1676 0.3008 0.7100 0.030 Uiso 0.5 1 calc R U P B 1
C58' C 0.1873(3) 0.3569(7) 0.8131(8) 0.065(4) Uani 0.5 1 d D U P B 2
C59' C 0.1993(4) 0.2859(8) 0.8413(11) 0.067(4) Uani 0.5 1 d D U P B 2
H59D H 0.2050 0.2606 0.7946 0.101 Uiso 0.5 1 calc R U P B 2
H59E H 0.1848 0.2589 0.8646 0.101 Uiso 0.5 1 calc R U P B 2
H59F H 0.2156 0.2925 0.8827 0.101 Uiso 0.5 1 calc R U P B 2
C60' C 0.1837(3) 0.4016(8) 0.8887(9) 0.072(4) Uani 0.5 1 d D U P B 2
H60D H 0.2009 0.3992 0.9275 0.107 Uiso 0.5 1 calc R U P B 2
H60E H 0.1678 0.3839 0.9145 0.107 Uiso 0.5 1 calc R U P B 2
H60F H 0.1800 0.4502 0.8720 0.107 Uiso 0.5 1 calc R U P B 2
C61' C 0.1582(3) 0.3446(9) 0.7634(9) 0.072(4) Uani 0.5 1 d D U P B 2
H61D H 0.1489 0.3895 0.7513 0.108 Uiso 0.5 1 calc R U P B 2
H61E H 0.1467 0.3156 0.7950 0.108 Uiso 0.5 1 calc R U P B 2
H61F H 0.1606 0.3208 0.7123 0.108 Uiso 0.5 1 calc R U P B 2
C1B C 0.5000 0.4870(3) 0.7500 0.0308(11) Uani 1 2 d S T P . .
C2B C 0.47935(7) 0.4431(2) 0.7790(2) 0.0304(8) Uani 1 1 d . . . . .
C3B C 0.45461(8) 0.4578(2) 0.8124(2) 0.0359(9) Uani 1 1 d . . . . .
H3B H 0.4491 0.5048 0.8196 0.043 Uiso 1 1 calc R U . . .
C4B C 0.43843(8) 0.4039(2) 0.8347(2) 0.0369(9) Uani 1 1 d . . . . .
H4B H 0.4217 0.4142 0.8575 0.044 Uiso 1 1 calc R U . . .
C5B C 0.44592(8) 0.3338(2) 0.8247(2) 0.0328(8) Uani 1 1 d . . . . .
C6B C 0.47071(7) 0.3186(2) 0.7913(2) 0.0308(8) Uani 1 1 d . . . . .
H6B H 0.4762 0.2716 0.7846 0.037 Uiso 1 1 calc R U . . .
C7B C 0.48689(7) 0.37210(19) 0.7685(2) 0.0283(8) Uani 1 1 d . . . . .
C8B C 0.42766(8) 0.2760(2) 0.8477(2) 0.0328(8) Uani 1 1 d . . . . .
C9B C 0.39853(8) 0.2842(2) 0.8415(2) 0.0345(9) Uani 1 1 d . . . . .
H9B H 0.3902 0.3268 0.8214 0.041 Uiso 1 1 calc R U . . .
C10B C 0.38170(8) 0.23103(19) 0.8641(2) 0.0331(8) Uani 1 1 d . . . . .
H10B H 0.3619 0.2379 0.8593 0.040 Uiso 1 1 calc R U . . .
C11B C 0.39275(8) 0.1680(2) 0.8937(2) 0.0327(8) Uani 1 1 d . . . . .
C12B C 0.42192(8) 0.1597(2) 0.8987(3) 0.0393(9) Uani 1 1 d . . . . .
H12B H 0.4302 0.1169 0.9185 0.047 Uiso 1 1 calc R U . . .
C13B C 0.43888(8) 0.2121(2) 0.8754(2) 0.0396(9) Uani 1 1 d . . . . .
H13B H 0.4586 0.2045 0.8784 0.048 Uiso 1 1 calc R U . . .
C14B C 0.5000 0.5641(3) 0.7500 0.0346(12) Uani 1 2 d S T P . .
C15B C 0.48290(9) 0.5998(2) 0.6876(3) 0.0480(11) Uani 1 1 d . . . . .
C16B C 0.48334(10) 0.6740(3) 0.6869(4) 0.0629(15) Uani 1 1 d . . . . .
C17B C 0.46559(12) 0.7074(3) 0.6188(4) 0.0773(19) Uani 1 1 d . . . . .
H17B H 0.4653 0.7569 0.6150 0.093 Uiso 1 1 calc R U . . .
C18B C 0.44961(13) 0.6693(4) 0.5613(4) 0.0789(19) Uani 1 1 d . . . . .
H18B H 0.4384 0.6928 0.5181 0.095 Uiso 1 1 calc R U . . .
C19B C 0.44909(11) 0.5971(3) 0.5635(3) 0.0681(15) Uani 1 1 d . . . . .
H19B H 0.4375 0.5716 0.5229 0.082 Uiso 1 1 calc R U . . .
C20B C 0.46543(10) 0.5631(3) 0.6247(3) 0.0561(12) Uani 1 1 d . . . . .
H20B H 0.4652 0.5135 0.6257 0.067 Uiso 1 1 calc R U . . .
C21B C 0.5000 0.7099(4) 0.7500 0.073(3) Uani 1 2 d S T P . .
C22B C 0.5000 0.7880(4) 0.7500 0.105(4) Uani 1 2 d S T P . .
C23B C 0.52423(14) 0.8227(4) 0.7409(6) 0.116(3) Uani 1 1 d . . . . .
H23B H 0.5407 0.7968 0.7342 0.140 Uiso 1 1 calc R U . . .
C24B C 0.52540(18) 0.8947(5) 0.7413(9) 0.159(3) Uani 1 1 d . U . . .
C25B C 0.5000 0.9300(7) 0.7500 0.161(3) Uani 1 2 d S TU P C .
H25B H 0.5000 0.9795 0.7500 0.193 Uiso 1 2 calc R U P . .
C26B C 0.5544(3) 0.9244(6) 0.7129(11) 0.161(3) Uani 0.5 1 d D U P C 1
C27B C 0.5789(5) 0.9122(9) 0.7796(12) 0.160(3) Uani 0.5 1 d D U P C 1
H27A H 0.5834 0.8624 0.7829 0.240 Uiso 0.5 1 calc R U P C 1
H27B H 0.5737 0.9281 0.8320 0.240 Uiso 0.5 1 calc R U P C 1
H27C H 0.5954 0.9384 0.7669 0.240 Uiso 0.5 1 calc R U P C 1
C28B C 0.5473(4) 1.0029(7) 0.7057(13) 0.162(3) Uani 0.5 1 d D U P C 1
H28A H 0.5621 1.0272 0.6807 0.243 Uiso 0.5 1 calc R U P C 1
H28B H 0.5462 1.0222 0.7601 0.243 Uiso 0.5 1 calc R U P C 1
H28C H 0.5292 1.0092 0.6717 0.243 Uiso 0.5 1 calc R U P C 1
C29B C 0.5634(4) 0.8982(9) 0.6319(11) 0.167(3) Uani 0.5 1 d D U P C 1
H29B H 0.5828 0.9131 0.6280 0.250 Uiso 0.5 1 calc R U P C 1
H29C H 0.5508 0.9178 0.5861 0.250 Uiso 0.5 1 calc R U P C 1
H29D H 0.5624 0.8472 0.6299 0.250 Uiso 0.5 1 calc R U P C 1
C26' C 0.5509(3) 0.9416(6) 0.7391(10) 0.161(3) Uani 0.5 1 d D U P C 2
C27' C 0.5576(4) 1.0145(7) 0.7731(12) 0.163(3) Uani 0.5 1 d D U P C 2
H27D H 0.5769 1.0155 0.8010 0.244 Uiso 0.5 1 calc R U P C 2
H27E H 0.5444 1.0264 0.8118 0.244 Uiso 0.5 1 calc R U P C 2
H27F H 0.5557 1.0483 0.7284 0.244 Uiso 0.5 1 calc R U P C 2
C28' C 0.5439(4) 0.9460(9) 0.6452(10) 0.167(3) Uani 0.5 1 d D U P C 2
H28D H 0.5351 0.9024 0.6244 0.250 Uiso 0.5 1 calc R U P C 2
H28E H 0.5613 0.9535 0.6209 0.250 Uiso 0.5 1 calc R U P C 2
H28F H 0.5310 0.9850 0.6309 0.250 Uiso 0.5 1 calc R U P C 2
C29' C 0.5771(4) 0.8953(8) 0.7614(14) 0.159(3) Uani 0.5 1 d D U P C 2
H29E H 0.5940 0.9248 0.7698 0.238 Uiso 0.5 1 calc R U P C 2
H29F H 0.5788 0.8624 0.7169 0.238 Uiso 0.5 1 calc R U P C 2
H29G H 0.5752 0.8695 0.8115 0.238 Uiso 0.5 1 calc R U P C 2
C30 C 0.37483(8) 0.1092(2) 0.9223(2) 0.0374(9) Uani 1 1 d . . . . .
C31 C 0.34356(9) 0.1285(3) 0.9142(3) 0.0511(11) Uani 1 1 d . . . . .
H31B H 0.3364 0.1355 0.8565 0.077 Uiso 1 1 calc R U . . .
H31C H 0.3412 0.1717 0.9444 0.077 Uiso 1 1 calc R U . . .
H31D H 0.3330 0.0908 0.9365 0.077 Uiso 1 1 calc R U . . .
C32 C 0.38504(10) 0.0933(3) 1.0115(3) 0.0537(12) Uani 1 1 d . . . . .
H32B H 0.3737 0.0555 1.0304 0.081 Uiso 1 1 calc R U . . .
H32C H 0.3831 0.1351 1.0445 0.081 Uiso 1 1 calc R U . . .
H32D H 0.4049 0.0791 1.0171 0.081 Uiso 1 1 calc R U . . .
C33 C 0.37815(11) 0.0439(2) 0.8718(3) 0.0563(12) Uani 1 1 d . . . . .
H33A H 0.3710 0.0530 0.8146 0.084 Uiso 1 1 calc R U . . .
H33B H 0.3675 0.0054 0.8923 0.084 Uiso 1 1 calc R U . . .
H33C H 0.3981 0.0312 0.8761 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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
C14A C1A C2A 120.2(3) . .
C14A C1A C15A 119.5(3) . .
C2A C1A C15A 120.2(3) . .
C1A C2A C3A 121.7(3) . .
C1A C2A C7A 119.4(3) . .
C3A C2A C7A 118.9(3) . .
C4A C3A C2A 120.7(3) . .
C4A C3A H3A 119.7 . .
C2A C3A H3A 119.7 . .
C3A C4A C5A 120.7(3) . .
C3A C4A H4A 119.6 . .
C5A C4A H4A 119.6 . .
C6A C5A C4A 120.3(3) . .
C6A C5A H5A 119.8 . .
C4A C5A H5A 119.8 . .
C5A C6A C7A 121.2(3) . .
C5A C6A H6A 119.4 . .
C7A C6A H6A 119.4 . .
C8A C7A C6A 121.7(3) . .
C8A C7A C2A 120.2(3) . .
C6A C7A C2A 118.1(3) . .
C7A C8A C9A 120.1(3) . .
C7A C8A C21A 120.5(3) . .
C9A C8A C21A 119.4(3) . .
C8A C9A C10A 121.6(3) . .
C8A C9A C14A 119.9(3) . .
C10A C9A C14A 118.4(3) . .
C11A C10A C9A 121.3(3) . .
C11A C10A H10A 119.3 . .
C9A C10A H10A 119.3 . .
C10A C11A C12A 120.1(3) . .
C10A C11A H11A 119.9 . .
C12A C11A H11A 119.9 . .
C13A C12A C11A 121.5(3) . .
C13A C12A H12A 119.3 . .
C11A C12A H12A 119.3 . .
C12A C13A C14A 120.8(3) . .
C12A C13A H13A 119.6 . .
C14A C13A H13A 119.6 . .
C1A C14A C9A 120.2(3) . .
C1A C14A C13A 121.9(3) . .
C9A C14A C13A 117.9(3) . .
C16A C15A C20A 119.5(3) . .
C16A C15A C1A 122.2(3) . .
C20A C15A C1A 118.3(3) . .
C15A C16A C17A 121.3(3) . .
C15A C16A H16A 119.3 . .
C17A C16A H16A 119.3 . .
C18A C17A C16A 117.5(3) . .
C18A C17A C46A 123.0(3) . .
C16A C17A C46A 119.6(3) . .
C17A C18A C19A 122.6(3) . .
C17A C18A H18A 118.7 . .
C19A C18A H18A 118.7 . .
C20A C19A C18A 118.0(3) . .
C20A C19A C50A 122.4(3) . .
C18A C19A C50A 119.6(3) . .
C19A C20A C15A 121.1(3) . .
C19A C20A H20A 119.4 . .
C15A C20A H20A 119.4 . .
C22A C21A C33A 107.1(3) . .
C22A C21A C8A 126.2(3) . .
C33A C21A C8A 126.6(3) . .
C23A C22A C27A 119.0(3) . .
C23A C22A C21A 131.4(3) . .
C27A C22A C21A 109.5(3) . .
C24A C23A C22A 118.9(3) . .
C24A C23A H23A 120.5 . .
C22A C23A H23A 120.5 . .
C23A C24A C25A 122.2(3) . .
C23A C24A H24A 118.9 . .
C25A C24A H24A 118.9 . .
C26A C25A C24A 118.6(3) . .
C26A C25A C34A 119.9(3) . .
C24A C25A C34A 121.4(3) . .
C27A C26A C25A 119.8(3) . .
C27A C26A H26A 120.1 . .
C25A C26A H26A 120.1 . .
C26A C27A C22A 121.3(3) . .
C26A C27A C28A 131.8(3) . .
C22A C27A C28A 106.8(3) . .
C29A C28A C33A 121.1(3) . .
C29A C28A C27A 131.4(3) . .
C33A C28A C27A 107.5(3) . .
C28A C29A C30A 119.2(3) . .
C28A C29A H29A 120.4 . .
C30A C29A H29A 120.4 . .
C31A C30A C29A 119.0(3) . .
C31A C30A C40A 120.8(3) . .
C29A C30A C40A 120.3(3) . .
C32A C31A C30A 122.3(3) . .
C32A C31A H31A 118.9 . .
C30A C31A H31A 118.9 . .
C31A C32A C33A 119.0(3) . .
C31A C32A H32A 120.5 . .
C33A C32A H32A 120.5 . .
C32A C33A C28A 119.4(3) . .
C32A C33A C21A 131.6(3) . .
C28A C33A C21A 109.0(3) . .
C39A C34A C35A 116.6(4) . .
C39A C34A C25A 122.7(3) . .
C35A C34A C25A 120.6(3) . .
C36A C35A C34A 121.3(4) . .
C36A C35A H35A 119.4 . .
C34A C35A H35A 119.4 . .
C37A C36A C35A 122.3(4) . .
C37A C36A H36A 118.9 . .
C35A C36A H36A 118.9 . .
C36A C37A C38A 116.8(4) . .
C36A C37A C54A 114.9(5) . .
C38A C37A C54A 128.2(5) . .
C36A C37A C54' 128.0(5) . .
C38A C37A C54' 115.1(5) . .
C39A C38A C37A 121.0(4) . .
C39A C38A H38A 119.5 . .
C37A C38A H38A 119.5 . .
C34A C39A C38A 122.0(4) . .
C34A C39A H39A 119.0 . .
C38A C39A H39A 119.0 . .
C45A C40A C41A 117.3(3) . .
C45A C40A C30A 120.6(3) . .
C41A C40A C30A 122.0(3) . .
C42A C41A C40A 121.5(3) . .
C42A C41A H41A 119.3 . .
C40A C41A H41A 119.3 . .
C41A C42A C43A 121.6(3) . .
C41A C42A H42A 119.2 . .
C43A C42A H42A 119.2 . .
C42A C43A C44A 116.3(3) . .
C42A C43A C58A 123.9(4) . .
C44A C43A C58A 119.8(4) . .
C42A C43A C58' 121.5(6) . .
C44A C43A C58' 122.1(6) . .
C45A C44A C43A 122.3(3) . .
C45A C44A H44A 118.8 . .
C43A C44A H44A 118.8 . .
C44A C45A C40A 120.9(3) . .
C44A C45A H45A 119.6 . .
C40A C45A H45A 119.6 . .
C49A C46A C17A 112.7(3) . .
C49A C46A C48A 108.3(3) . .
C17A C46A C48A 110.0(3) . .
C49A C46A C47A 107.5(3) . .
C17A C46A C47A 108.4(3) . .
C48A C46A C47A 109.8(3) . .
C46A C47A H47A 109.5 . .
C46A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C46A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C46A C48A H48A 109.5 . .
C46A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C46A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C46A C49A H49A 109.5 . .
C46A C49A H49B 109.5 . .
H49A C49A H49B 109.5 . .
C46A C49A H49C 109.5 . .
H49A C49A H49C 109.5 . .
H49B C49A H49C 109.5 . .
C51A C50A C19A 108.8(3) . .
C51A C50A C53A 107.8(3) . .
C19A C50A C53A 112.1(3) . .
C51A C50A C52A 109.6(3) . .
C19A C50A C52A 109.6(3) . .
C53A C50A C52A 109.0(3) . .
C50A C51A H51A 109.5 . .
C50A C51A H51B 109.5 . .
H51A C51A H51B 109.5 . .
C50A C51A H51C 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
C50A C52A H52A 109.5 . .
C50A C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C50A C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C50A C53A H53A 109.5 . .
C50A C53A H53B 109.5 . .
H53A C53A H53B 109.5 . .
C50A C53A H53C 109.5 . .
H53A C53A H53C 109.5 . .
H53B C53A H53C 109.5 . .
C37A C54A C55A 110.8(7) . .
C37A C54A C57A 107.9(7) . .
C55A C54A C57A 108.3(5) . .
C37A C54A C56A 111.0(7) . .
C55A C54A C56A 109.5(5) . .
C57A C54A C56A 109.3(5) . .
C54A C55A H55A 109.5 . .
C54A C55A H55B 109.5 . .
H55A C55A H55B 109.5 . .
C54A C55A H55C 109.5 . .
H55A C55A H55C 109.5 . .
H55B C55A H55C 109.5 . .
C54A C56A H56A 109.5 . .
C54A C56A H56B 109.5 . .
H56A C56A H56B 109.5 . .
C54A C56A H56C 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C54A C57A H57A 109.5 . .
C54A C57A H57B 109.5 . .
H57A C57A H57B 109.5 . .
C54A C57A H57C 109.5 . .
H57A C57A H57C 109.5 . .
H57B C57A H57C 109.5 . .
C55' C54' C57' 107.6(5) . .
C55' C54' C56' 108.7(5) . .
C57' C54' C56' 108.4(5) . .
C55' C54' C37A 109.4(7) . .
C57' C54' C37A 113.7(7) . .
C56' C54' C37A 108.8(7) . .
C54' C55' H55D 109.5 . .
C54' C55' H55E 109.5 . .
H55D C55' H55E 109.5 . .
C54' C55' H55F 109.5 . .
H55D C55' H55F 109.5 . .
H55E C55' H55F 109.5 . .
C54' C56' H56D 109.5 . .
C54' C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
C54' C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
C54' C57' H57D 109.5 . .
C54' C57' H57E 109.5 . .
H57D C57' H57E 109.5 . .
C54' C57' H57F 109.5 . .
H57D C57' H57F 109.5 . .
H57E C57' H57F 109.5 . .
C43A C58A C59A 111.9(7) . .
C43A C58A C60A 108.6(6) . .
C59A C58A C60A 109.6(4) . .
C43A C58A C61A 110.0(6) . .
C59A C58A C61A 107.8(4) . .
C60A C58A C61A 108.9(4) . .
C58A C59A H59A 109.5 . .
C58A C59A H59B 109.5 . .
H59A C59A H59B 109.5 . .
C58A C59A H59C 109.5 . .
H59A C59A H59C 109.5 . .
H59B C59A H59C 109.5 . .
C58A C60A H60A 109.5 . .
C58A C60A H60B 109.5 . .
H60A C60A H60B 109.5 . .
C58A C60A H60C 109.5 . .
H60A C60A H60C 109.5 . .
H60B C60A H60C 109.5 . .
C58A C61A H61A 109.5 . .
C58A C61A H61B 109.5 . .
H61A C61A H61B 109.5 . .
C58A C61A H61C 109.5 . .
H61A C61A H61C 109.5 . .
H61B C61A H61C 109.5 . .
C59' C58' C43A 113.3(12) . .
C59' C58' C61' 107.7(5) . .
C43A C58' C61' 110.5(11) . .
C59' C58' C60' 109.0(6) . .
C43A C58' C60' 106.9(10) . .
C61' C58' C60' 109.3(6) . .
C58' C59' H59D 109.5 . .
C58' C59' H59E 109.5 . .
H59D C59' H59E 109.5 . .
C58' C59' H59F 109.5 . .
H59D C59' H59F 109.5 . .
H59E C59' H59F 109.5 . .
C58' C60' H60D 109.5 . .
C58' C60' H60E 109.5 . .
H60D C60' H60E 109.5 . .
C58' C60' H60F 109.5 . .
H60D C60' H60F 109.5 . .
H60E C60' H60F 109.5 . .
C58' C61' H61D 109.5 . .
C58' C61' H61E 109.5 . .
H61D C61' H61E 109.5 . .
C58' C61' H61F 109.5 . .
H61D C61' H61F 109.5 . .
H61E C61' H61F 109.5 . .
C2B C1B C2B 107.8(5) . 2_656
C2B C1B C14B 126.1(2) . .
C2B C1B C14B 126.1(2) 2_656 .
C3B C2B C7B 118.8(3) . .
C3B C2B C1B 132.2(4) . .
C7B C2B C1B 109.0(3) . .
C4B C3B C2B 119.4(4) . .
C4B C3B H3B 120.3 . .
C2B C3B H3B 120.3 . .
C3B C4B C5B 121.9(3) . .
C3B C4B H4B 119.1 . .
C5B C4B H4B 119.1 . .
C6B C5B C4B 119.0(3) . .
C6B C5B C8B 120.1(3) . .
C4B C5B C8B 120.9(3) . .
C7B C6B C5B 119.5(3) . .
C7B C6B H6B 120.3 . .
C5B C6B H6B 120.3 . .
C6B C7B C2B 121.4(3) . .
C6B C7B C7B 131.4(2) . 2_656
C2B C7B C7B 107.2(2) . 2_656
C13B C8B C9B 117.6(3) . .
C13B C8B C5B 121.6(3) . .
C9B C8B C5B 120.8(3) . .
C10B C9B C8B 120.7(3) . .
C10B C9B H9B 119.7 . .
C8B C9B H9B 119.7 . .
C9B C10B C11B 122.1(3) . .
C9B C10B H10B 119.0 . .
C11B C10B H10B 119.0 . .
C10B C11B C12B 117.1(3) . .
C10B C11B C30 123.3(3) . .
C12B C11B C30 119.6(3) . .
C13B C12B C11B 121.3(4) . .
C13B C12B H12B 119.3 . .
C11B C12B H12B 119.3 . .
C12B C13B C8B 121.2(4) . .
C12B C13B H13B 119.4 . .
C8B C13B H13B 119.4 . .
C15B C14B C15B 121.9(6) 2_656 .
C15B C14B C1B 119.0(3) 2_656 .
C15B C14B C1B 119.0(3) . .
C14B C15B C16B 118.9(5) . .
C14B C15B C20B 121.6(4) . .
C16B C15B C20B 119.5(5) . .
C21B C16B C15B 119.3(5) . .
C21B C16B C17B 124.9(5) . .
C15B C16B C17B 115.8(5) . .
C18B C17B C16B 121.5(5) . .
C18B C17B H17B 119.3 . .
C16B C17B H17B 119.3 . .
C17B C18B C19B 122.0(6) . .
C17B C18B H18B 119.0 . .
C19B C18B H18B 119.0 . .
C20B C19B C18B 119.2(6) . .
C20B C19B H19B 120.4 . .
C18B C19B H19B 120.4 . .
C19B C20B C15B 122.0(5) . .
C19B C20B H20B 119.0 . .
C15B C20B H20B 119.0 . .
C16B C21B C16B 121.5(6) 2_656 .
C16B C21B C22B 119.2(3) 2_656 .
C16B C21B C22B 119.2(3) . .
C23B C22B C23B 121.6(9) 2_656 .
C23B C22B C21B 119.2(4) 2_656 .
C23B C22B C21B 119.2(4) . .
C22B C23B C24B 121.5(8) . .
C22B C23B H23B 119.3 . .
C24B C23B H23B 119.3 . .
C23B C24B C25B 116.3(9) . .
C23B C24B C26' 128.5(9) . .
C25B C24B C26' 115.1(9) . .
C23B C24B C26B 112.6(9) . .
C25B C24B C26B 129.8(9) . .
C24B C25B C24B 122.9(12) 2_656 .
C24B C25B H25B 118.5 2_656 .
C24B C25B H25B 118.5 . .
C27B C26B C29B 107.8(6) . .
C27B C26B C28B 110.2(6) . .
C29B C26B C28B 109.4(6) . .
C27B C26B C24B 110.2(12) . .
C29B C26B C24B 118.8(12) . .
C28B C26B C24B 100.2(10) . .
C26B C27B H27A 109.5 . .
C26B C27B H27B 109.5 . .
H27A C27B H27B 109.5 . .
C26B C27B H27C 109.5 . .
H27A C27B H27C 109.5 . .
H27B C27B H27C 109.5 . .
C26B C28B H28A 109.5 . .
C26B C28B H28B 109.5 . .
H28A C28B H28B 109.5 . .
C26B C28B H28C 109.5 . .
H28A C28B H28C 109.5 . .
H28B C28B H28C 109.5 . .
C26B C29B H29B 109.5 . .
C26B C29B H29C 109.5 . .
H29B C29B H29C 109.5 . .
C26B C29B H29D 109.5 . .
H29B C29B H29D 109.5 . .
H29C C29B H29D 109.5 . .
C24B C26' C27' 131.6(12) . .
C24B C26' C29' 106.6(11) . .
C27' C26' C29' 108.2(6) . .
C24B C26' C28' 89.2(11) . .
C27' C26' C28' 109.1(6) . .
C29' C26' C28' 109.6(6) . .
C26' C27' H27D 109.5 . .
C26' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C26' C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C26' C28' H28D 109.5 . .
C26' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C26' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C26' C29' H29E 109.5 . .
C26' C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C26' C29' H29G 109.5 . .
H29E C29' H29G 109.5 . .
H29F C29' H29G 109.5 . .
C33 C30 C32 108.9(4) . .
C33 C30 C11B 109.6(3) . .
C32 C30 C11B 108.8(3) . .
C33 C30 C31 108.7(4) . .
C32 C30 C31 108.8(3) . .
C11B C30 C31 112.0(3) . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C31 H31D 109.5 . .
H31B C31 H31D 109.5 . .
H31C C31 H31D 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C32 H32D 109.5 . .
H32B C32 H32D 109.5 . .
H32C C32 H32D 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C14A 1.404(5) .
C1A C2A 1.415(5) .
C1A C15A 1.493(4) .
C2A C3A 1.425(5) .
C2A C7A 1.439(4) .
C3A C4A 1.364(5) .
C3A H3A 0.9500 .
C4A C5A 1.418(5) .
C4A H4A 0.9500 .
C5A C6A 1.358(5) .
C5A H5A 0.9500 .
C6A C7A 1.433(5) .
C6A H6A 0.9500 .
C7A C8A 1.408(5) .
C8A C9A 1.409(5) .
C8A C21A 1.475(4) .
C9A C10A 1.433(5) .
C9A C14A 1.435(4) .
C10A C11A 1.360(5) .
C10A H10A 0.9500 .
C11A C12A 1.402(5) .
C11A H11A 0.9500 .
C12A C13A 1.356(5) .
C12A H12A 0.9500 .
C13A C14A 1.441(5) .
C13A H13A 0.9500 .
C15A C16A 1.381(5) .
C15A C20A 1.393(5) .
C16A C17A 1.402(5) .
C16A H16A 0.9500 .
C17A C18A 1.392(5) .
C17A C46A 1.529(5) .
C18A C19A 1.395(5) .
C18A H18A 0.9500 .
C19A C20A 1.387(5) .
C19A C50A 1.534(5) .
C20A H20A 0.9500 .
C21A C22A 1.431(5) .
C21A C33A 1.438(5) .
C22A C23A 1.403(5) .
C22A C27A 1.423(5) .
C23A C24A 1.377(5) .
C23A H23A 0.9500 .
C24A C25A 1.411(5) .
C24A H24A 0.9500 .
C25A C26A 1.403(5) .
C25A C34A 1.470(5) .
C26A C27A 1.370(5) .
C26A H26A 0.9500 .
C27A C28A 1.470(5) .
C28A C29A 1.384(5) .
C28A C33A 1.420(4) .
C29A C30A 1.408(5) .
C29A H29A 0.9500 .
C30A C31A 1.404(5) .
C30A C40A 1.479(5) .
C31A C32A 1.375(5) .
C31A H31A 0.9500 .
C32A C33A 1.398(5) .
C32A H32A 0.9500 .
C34A C39A 1.381(5) .
C34A C35A 1.398(5) .
C35A C36A 1.381(6) .
C35A H35A 0.9500 .
C36A C37A 1.372(7) .
C36A H36A 0.9500 .
C37A C38A 1.402(6) .
C37A C54A 1.504(10) .
C37A C54' 1.575(10) .
C38A C39A 1.387(6) .
C38A H38A 0.9500 .
C39A H39A 0.9500 .
C40A C45A 1.390(5) .
C40A C41A 1.399(5) .
C41A C42A 1.379(5) .
C41A H41A 0.9500 .
C42A C43A 1.394(5) .
C42A H42A 0.9500 .
C43A C44A 1.403(5) .
C43A C58A 1.518(9) .
C43A C58' 1.535(14) .
C44A C45A 1.376(5) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C49A 1.529(5) .
C46A C48A 1.540(5) .
C46A C47A 1.545(5) .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
C50A C51A 1.528(4) .
C50A C53A 1.537(4) .
C50A C52A 1.542(4) .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C54A C55A 1.526(5) .
C54A C57A 1.539(5) .
C54A C56A 1.545(5) .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C56A H56A 0.9800 .
C56A H56B 0.9800 .
C56A H56C 0.9800 .
C57A H57A 0.9800 .
C57A H57B 0.9800 .
C57A H57C 0.9800 .
C54' C55' 1.526(5) .
C54' C57' 1.544(5) .
C54' C56' 1.546(5) .
C55' H55D 0.9800 .
C55' H55E 0.9800 .
C55' H55F 0.9800 .
C56' H56D 0.9800 .
C56' H56E 0.9800 .
C56' H56F 0.9800 .
C57' H57D 0.9800 .
C57' H57E 0.9800 .
C57' H57F 0.9800 .
C58A C59A 1.525(5) .
C58A C60A 1.543(5) .
C58A C61A 1.544(5) .
C59A H59A 0.9800 .
C59A H59B 0.9800 .
C59A H59C 0.9800 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
C61A H61A 0.9800 .
C61A H61B 0.9800 .
C61A H61C 0.9800 .
C58' C59' 1.526(5) .
C58' C61' 1.542(5) .
C58' C60' 1.544(5) .
C59' H59D 0.9800 .
C59' H59E 0.9800 .
C59' H59F 0.9800 .
C60' H60D 0.9800 .
C60' H60E 0.9800 .
C60' H60F 0.9800 .
C61' H61D 0.9800 .
C61' H61E 0.9800 .
C61' H61F 0.9800 .
C1B C2B 1.427(5) .
C1B C2B 1.427(5) 2_656
C1B C14B 1.478(8) .
C2B C3B 1.398(5) .
C2B C7B 1.424(5) .
C3B C4B 1.370(5) .
C3B H3B 0.9500 .
C4B C5B 1.407(5) .
C4B H4B 0.9500 .
C5B C6B 1.401(5) .
C5B C8B 1.489(5) .
C6B C7B 1.366(5) .
C6B H6B 0.9500 .
C7B C7B 1.464(7) 2_656
C8B C13B 1.392(5) .
C8B C9B 1.394(5) .
C9B C10B 1.380(5) .
C9B H9B 0.9500 .
C10B C11B 1.383(5) .
C10B H10B 0.9500 .
C11B C12B 1.398(5) .
C11B C30 1.528(5) .
C12B C13B 1.377(6) .
C12B H12B 0.9500 .
C13B H13B 0.9500 .
C14B C15B 1.410(5) 2_656
C14B C15B 1.410(5) .
C15B C16B 1.422(7) .
C15B C20B 1.434(7) .
C16B C21B 1.410(7) .
C16B C17B 1.469(8) .
C17B C18B 1.357(9) .
C17B H17B 0.9500 .
C18B C19B 1.383(9) .
C18B H18B 0.9500 .
C19B C20B 1.364(7) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
C21B C16B 1.410(7) 2_656
C21B C22B 1.497(10) .
C22B C23B 1.361(7) 2_656
C22B C23B 1.361(7) .
C23B C24B 1.382(11) .
C23B H23B 0.9500 .
C24B C25B 1.414(11) .
C24B C26' 1.520(15) .
C24B C26B 1.624(18) .
C25B C24B 1.414(11) 2_656
C25B H25B 0.9500 .
C26B C27B 1.524(6) .
C26B C29B 1.543(6) .
C26B C28B 1.544(5) .
C27B H27A 0.9800 .
C27B H27B 0.9800 .
C27B H27C 0.9800 .
C28B H28A 0.9800 .
C28B H28B 0.9800 .
C28B H28C 0.9800 .
C29B H29B 0.9800 .
C29B H29C 0.9800 .
C29B H29D 0.9800 .
C26' C27' 1.525(6) .
C26' C29' 1.543(6) .
C26' C28' 1.549(5) .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
C29' H29G 0.9800 .
C30 C33 1.524(6) .
C30 C32 1.526(6) .
C30 C31 1.531(6) .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31 H31D 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 H32D 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 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
C14A C1A C2A C3A -179.2(3) . .
C15A C1A C2A C3A -1.3(5) . .
C14A C1A C2A C7A -1.1(5) . .
C15A C1A C2A C7A 176.8(3) . .
C1A C2A C3A C4A 177.0(3) . .
C7A C2A C3A C4A -1.2(5) . .
C2A C3A C4A C5A 1.2(5) . .
C3A C4A C5A C6A -0.3(5) . .
C4A C5A C6A C7A -0.5(5) . .
C5A C6A C7A C8A -178.7(3) . .
C5A C6A C7A C2A 0.4(5) . .
C1A C2A C7A C8A 1.4(5) . .
C3A C2A C7A C8A 179.5(3) . .
C1A C2A C7A C6A -177.8(3) . .
C3A C2A C7A C6A 0.4(5) . .
C6A C7A C8A C9A 178.8(3) . .
C2A C7A C8A C9A -0.4(5) . .
C6A C7A C8A C21A -0.2(5) . .
C2A C7A C8A C21A -179.3(3) . .
C7A C8A C9A C10A -177.7(3) . .
C21A C8A C9A C10A 1.2(5) . .
C7A C8A C9A C14A -0.9(5) . .
C21A C8A C9A C14A 178.0(3) . .
C8A C9A C10A C11A 177.7(3) . .
C14A C9A C10A C11A 0.9(5) . .
C9A C10A C11A C12A -0.2(5) . .
C10A C11A C12A C13A 0.6(5) . .
C11A C12A C13A C14A -1.8(5) . .
C2A C1A C14A C9A -0.2(5) . .
C15A C1A C14A C9A -178.0(3) . .
C2A C1A C14A C13A 179.8(3) . .
C15A C1A C14A C13A 2.0(5) . .
C8A C9A C14A C1A 1.2(5) . .
C10A C9A C14A C1A 178.1(3) . .
C8A C9A C14A C13A -178.8(3) . .
C10A C9A C14A C13A -1.9(4) . .
C12A C13A C14A C1A -177.6(3) . .
C12A C13A C14A C9A 2.4(5) . .
C14A C1A C15A C16A -105.2(4) . .
C2A C1A C15A C16A 76.9(4) . .
C14A C1A C15A C20A 72.9(4) . .
C2A C1A C15A C20A -104.9(4) . .
C20A C15A C16A C17A 0.2(5) . .
C1A C15A C16A C17A 178.3(3) . .
C15A C16A C17A C18A -0.8(5) . .
C15A C16A C17A C46A 178.4(3) . .
C16A C17A C18A C19A 0.4(5) . .
C46A C17A C18A C19A -178.8(3) . .
C17A C18A C19A C20A 0.7(6) . .
C17A C18A C19A C50A -177.2(3) . .
C18A C19A C20A C15A -1.3(5) . .
C50A C19A C20A C15A 176.5(3) . .
C16A C15A C20A C19A 0.9(5) . .
C1A C15A C20A C19A -177.3(3) . .
C7A C8A C21A C22A 75.2(4) . .
C9A C8A C21A C22A -103.7(4) . .
C7A C8A C21A C33A -107.2(4) . .
C9A C8A C21A C33A 73.8(4) . .
C33A C21A C22A C23A -178.4(4) . .
C8A C21A C22A C23A -0.4(6) . .
C33A C21A C22A C27A 1.3(4) . .
C8A C21A C22A C27A 179.3(3) . .
C27A C22A C23A C24A -1.1(5) . .
C21A C22A C23A C24A 178.6(3) . .
C22A C23A C24A C25A 0.1(5) . .
C23A C24A C25A C26A -0.7(5) . .
C23A C24A C25A C34A 177.5(3) . .
C24A C25A C26A C27A 2.3(5) . .
C34A C25A C26A C27A -175.9(3) . .
C25A C26A C27A C22A -3.3(5) . .
C25A C26A C27A C28A 179.6(3) . .
C23A C22A C27A C26A 2.8(5) . .
C21A C22A C27A C26A -177.0(3) . .
C23A C22A C27A C28A -179.5(3) . .
C21A C22A C27A C28A 0.7(4) . .
C26A C27A C28A C29A -6.8(6) . .
C22A C27A C28A C29A 175.9(3) . .
C26A C27A C28A C33A 174.9(3) . .
C22A C27A C28A C33A -2.5(4) . .
C33A C28A C29A C30A -2.9(5) . .
C27A C28A C29A C30A 179.0(3) . .
C28A C29A C30A C31A 0.7(5) . .
C28A C29A C30A C40A -179.2(3) . .
C29A C30A C31A C32A 1.6(5) . .
C40A C30A C31A C32A -178.5(3) . .
C30A C31A C32A C33A -1.7(5) . .
C31A C32A C33A C28A -0.5(5) . .
C31A C32A C33A C21A 177.0(3) . .
C29A C28A C33A C32A 2.8(5) . .
C27A C28A C33A C32A -178.7(3) . .
C29A C28A C33A C21A -175.2(3) . .
C27A C28A C33A C21A 3.4(4) . .
C22A C21A C33A C32A 179.4(3) . .
C8A C21A C33A C32A 1.5(6) . .
C22A C21A C33A C28A -2.9(4) . .
C8A C21A C33A C28A 179.1(3) . .
C26A C25A C34A C39A -36.0(5) . .
C24A C25A C34A C39A 145.9(4) . .
C26A C25A C34A C35A 140.9(4) . .
C24A C25A C34A C35A -37.2(5) . .
C39A C34A C35A C36A 2.8(6) . .
C25A C34A C35A C36A -174.3(4) . .
C34A C35A C36A C37A -1.0(7) . .
C35A C36A C37A C38A -1.0(7) . .
C35A C36A C37A C54A -178.3(5) . .
C35A C36A C37A C54' 175.3(5) . .
C36A C37A C38A C39A 1.0(6) . .
C54A C37A C38A C39A 178.0(5) . .
C54' C37A C38A C39A -175.7(5) . .
C35A C34A C39A C38A -2.7(6) . .
C25A C34A C39A C38A 174.3(4) . .
C37A C38A C39A C34A 0.9(6) . .
C31A C30A C40A C45A -46.1(5) . .
C29A C30A C40A C45A 133.9(4) . .
C31A C30A C40A C41A 132.8(4) . .
C29A C30A C40A C41A -47.3(5) . .
C45A C40A C41A C42A 2.1(5) . .
C30A C40A C41A C42A -176.8(3) . .
C40A C41A C42A C43A -1.9(5) . .
C41A C42A C43A C44A 0.2(5) . .
C41A C42A C43A C58A -178.8(4) . .
C41A C42A C43A C58' -177.4(6) . .
C42A C43A C44A C45A 1.5(5) . .
C58A C43A C44A C45A -179.6(4) . .
C58' C43A C44A C45A 179.0(7) . .
C43A C44A C45A C40A -1.3(6) . .
C41A C40A C45A C44A -0.5(5) . .
C30A C40A C45A C44A 178.5(3) . .
C18A C17A C46A C49A -3.8(5) . .
C16A C17A C46A C49A 177.1(3) . .
C18A C17A C46A C48A -124.8(4) . .
C16A C17A C46A C48A 56.1(4) . .
C18A C17A C46A C47A 115.1(4) . .
C16A C17A C46A C47A -64.0(4) . .
C20A C19A C50A C51A -117.2(4) . .
C18A C19A C50A C51A 60.5(4) . .
C20A C19A C50A C53A 1.9(5) . .
C18A C19A C50A C53A 179.6(4) . .
C20A C19A C50A C52A 123.0(4) . .
C18A C19A C50A C52A -59.2(5) . .
C36A C37A C54A C55A 73.9(7) . .
C38A C37A C54A C55A -103.1(7) . .
C36A C37A C54A C57A -167.7(6) . .
C38A C37A C54A C57A 15.3(9) . .
C36A C37A C54A C56A -48.0(7) . .
C38A C37A C54A C56A 135.0(7) . .
C36A C37A C54' C55' 102.7(7) . .
C38A C37A C54' C55' -81.0(7) . .
C36A C37A C54' C57' -136.9(6) . .
C38A C37A C54' C57' 39.4(8) . .
C36A C37A C54' C56' -15.9(8) . .
C38A C37A C54' C56' 160.4(6) . .
C42A C43A C58A C59A -7.2(7) . .
C44A C43A C58A C59A 173.9(5) . .
C42A C43A C58A C60A 113.9(5) . .
C44A C43A C58A C60A -65.0(6) . .
C42A C43A C58A C61A -127.0(5) . .
C44A C43A C58A C61A 54.1(6) . .
C42A C43A C58' C59' -21.3(10) . .
C44A C43A C58' C59' 161.3(7) . .
C42A C43A C58' C61' -142.3(7) . .
C44A C43A C58' C61' 40.3(9) . .
C42A C43A C58' C60' 98.8(8) . .
C44A C43A C58' C60' -78.6(8) . .
C2B C1B C2B C3B -178.9(5) 2_656 .
C14B C1B C2B C3B 1.1(5) . .
C2B C1B C2B C7B 0.04(17) 2_656 .
C14B C1B C2B C7B -179.96(17) . .
C7B C2B C3B C4B 0.5(5) . .
C1B C2B C3B C4B 179.4(3) . .
C2B C3B C4B C5B -0.2(6) . .
C3B C4B C5B C6B 0.3(6) . .
C3B C4B C5B C8B -178.7(4) . .
C4B C5B C6B C7B -0.6(5) . .
C8B C5B C6B C7B 178.3(3) . .
C5B C6B C7B C2B 1.0(5) . .
C5B C6B C7B C7B -178.9(4) . 2_656
C3B C2B C7B C6B -0.9(5) . .
C1B C2B C7B C6B 180.0(3) . .
C3B C2B C7B C7B 179.0(4) . 2_656
C1B C2B C7B C7B -0.1(4) . 2_656
C6B C5B C8B C13B 32.0(5) . .
C4B C5B C8B C13B -149.1(4) . .
C6B C5B C8B C9B -147.5(4) . .
C4B C5B C8B C9B 31.5(5) . .
C13B C8B C9B C10B 1.6(6) . .
C5B C8B C9B C10B -178.9(3) . .
C8B C9B C10B C11B 0.0(6) . .
C9B C10B C11B C12B -1.0(6) . .
C9B C10B C11B C30 177.7(4) . .
C10B C11B C12B C13B 0.3(6) . .
C30 C11B C12B C13B -178.4(4) . .
C11B C12B C13B C8B 1.4(6) . .
C9B C8B C13B C12B -2.3(6) . .
C5B C8B C13B C12B 178.2(4) . .
C2B C1B C14B C15B 99.5(3) . 2_656
C2B C1B C14B C15B -80.5(3) 2_656 2_656
C2B C1B C14B C15B -80.5(3) . .
C2B C1B C14B C15B 99.5(3) 2_656 .
C15B C14B C15B C16B 1.1(3) 2_656 .
C1B C14B C15B C16B -178.9(3) . .
C15B C14B C15B C20B -179.6(4) 2_656 .
C1B C14B C15B C20B 0.4(4) . .
C14B C15B C16B C21B -2.3(6) . .
C20B C15B C16B C21B 178.4(4) . .
C14B C15B C16B C17B 178.4(4) . .
C20B C15B C16B C17B -0.9(6) . .
C21B C16B C17B C18B -178.5(5) . .
C15B C16B C17B C18B 0.8(7) . .
C16B C17B C18B C19B 0.1(9) . .
C17B C18B C19B C20B -1.0(9) . .
C18B C19B C20B C15B 0.8(8) . .
C14B C15B C20B C19B -179.1(4) . .
C16B C15B C20B C19B 0.2(7) . .
C15B C16B C21B C16B 1.1(3) . 2_656
C17B C16B C21B C16B -179.6(5) . 2_656
C15B C16B C21B C22B -178.9(3) . .
C17B C16B C21B C22B 0.5(5) . .
C16B C21B C22B C23B -115.5(5) 2_656 2_656
C16B C21B C22B C23B 64.5(5) . 2_656
C16B C21B C22B C23B 64.5(5) 2_656 .
C16B C21B C22B C23B -115.5(5) . .
C23B C22B C23B C24B 0.6(9) 2_656 .
C21B C22B C23B C24B -179.4(9) . .
C22B C23B C24B C25B -1.1(16) . .
C22B C23B C24B C26' 174.4(12) . .
C22B C23B C24B C26B -169.3(9) . .
C23B C24B C25B C24B 0.6(8) . 2_656
C26' C24B C25B C24B -175.6(13) . 2_656
C26B C24B C25B C24B 166.3(16) . 2_656
C23B C24B C26B C27B -72.9(13) . .
C25B C24B C26B C27B 121.0(13) . .
C23B C24B C26B C29B 52.1(14) . .
C25B C24B C26B C29B -114.1(14) . .
C23B C24B C26B C28B 171.0(11) . .
C25B C24B C26B C28B 4.9(16) . .
C23B C24B C26' C27' -150.7(13) . .
C25B C24B C26' C27' 24.9(18) . .
C23B C24B C26' C29' -16.1(18) . .
C25B C24B C26' C29' 159.5(11) . .
C23B C24B C26' C28' 94.2(16) . .
C25B C24B C26' C28' -90.3(11) . .
C10B C11B C30 C33 120.7(4) . .
C12B C11B C30 C33 -60.7(5) . .
C10B C11B C30 C32 -120.4(4) . .
C12B C11B C30 C32 58.2(5) . .
C10B C11B C30 C31 -0.1(5) . .
C12B C11B C30 C31 178.6(4) . .
