#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105984.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_7105984
loop_
_publ_author_name
'Lingling Rong'
'Qiancai Liu'
'Yingbo Shi'
'Jie Tang'
_publ_section_title
;
 Fluoradenes via palladium-catalyzed intramolecular arylation
;
_journal_name_full               Chem.Commun.
_journal_page_first              2155
_journal_paper_doi               10.1039/c0cc05004k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C56 H41 N'
_chemical_formula_weight         727.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.3490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3928(5)
_cell_length_b                   15.7368(5)
_cell_length_c                   19.3999(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3902.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44922
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0813P)²+2.9465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                4957
_reflns_number_total             6868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05004K.TXT
_cod_data_source_block           z3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.45058(15) 0.11493(12) 0.45575(10) 0.0327(5) Uani 1 1 d . . .
C1 C 0.8669(2) 0.1056(2) 0.72515(14) 0.0460(7) Uani 1 1 d . . .
C2 C 0.8428(2) 0.1616(3) 0.77257(15) 0.0645(9) Uani 1 1 d . . .
H2A H 0.8294 0.2197 0.7597 0.077 Uiso 1 1 calc R . .
C3 C 0.8383(3) 0.1328(4) 0.83857(18) 0.0859(14) Uani 1 1 d . . .
H3A H 0.8237 0.1716 0.8718 0.103 Uiso 1 1 calc R . .
C4 C 0.8548(3) 0.0490(4) 0.85680(19) 0.0949(16) Uani 1 1 d . . .
H4A H 0.8480 0.0301 0.9017 0.114 Uiso 1 1 calc R . .
C5 C 0.8811(3) -0.0091(3) 0.81160(19) 0.0817(12) Uani 1 1 d . . .
H5A H 0.8930 -0.0671 0.8251 0.098 Uiso 1 1 calc R . .
C6 C 0.8896(2) 0.0199(2) 0.74556(15) 0.0560(8) Uani 1 1 d . . .
C7 C 0.9313(2) -0.02177(19) 0.69124(16) 0.0561(8) Uani 1 1 d . . .
C8 C 0.9243(2) 0.03822(17) 0.63875(14) 0.0438(6) Uani 1 1 d . . .
C9 C 0.86612(19) 0.11708(16) 0.64605(13) 0.0371(6) Uani 1 1 d . . .
C10 C 0.9240(2) 0.18185(18) 0.61303(14) 0.0449(7) Uani 1 1 d . . .
C11 C 0.9867(2) 0.1372(2) 0.57721(14) 0.0518(8) Uani 1 1 d . . .
C12 C 0.9907(2) 0.0469(2) 0.59760(15) 0.0521(8) Uani 1 1 d . . .
C13 C 1.0570(3) -0.0237(3) 0.59788(19) 0.0750(11) Uani 1 1 d . . .
H13A H 1.1032 -0.0242 0.5690 0.090 Uiso 1 1 calc R . .
C14 C 1.0516(3) -0.0918(3) 0.6421(2) 0.0849(13) Uani 1 1 d . . .
H14A H 1.0892 -0.1419 0.6384 0.102 Uiso 1 1 calc R . .
C15 C 0.9957(3) -0.0915(2) 0.6908(2) 0.0789(11) Uani 1 1 d . . .
H15A H 1.0005 -0.1374 0.7234 0.095 Uiso 1 1 calc R . .
C16 C 1.0325(3) 0.1802(3) 0.53225(17) 0.0725(11) Uani 1 1 d . . .
H16A H 1.0751 0.1508 0.5087 0.087 Uiso 1 1 calc R . .
C17 C 1.0159(3) 0.2651(3) 0.5222(2) 0.0836(13) Uani 1 1 d . . .
H17A H 1.0455 0.2942 0.4901 0.100 Uiso 1 1 calc R . .
C18 C 0.9575(3) 0.3101(3) 0.5571(2) 0.0825(12) Uani 1 1 d . . .
H18A H 0.9495 0.3698 0.5504 0.099 Uiso 1 1 calc R . .
C19 C 0.9090(2) 0.2677(2) 0.60317(18) 0.0601(8) Uani 1 1 d . . .
H19A H 0.8671 0.2981 0.6266 0.072 Uiso 1 1 calc R . .
C20 C 0.6035(2) -0.03067(15) 0.21009(13) 0.0369(6) Uani 1 1 d . . .
C21 C 0.6916(2) 0.01978(17) 0.23378(14) 0.0453(7) Uani 1 1 d . . .
H21A H 0.7404 0.0109 0.2801 0.054 Uiso 1 1 calc R . .
C22 C 0.7076(3) 0.08354(19) 0.18888(16) 0.0585(8) Uani 1 1 d . . .
H22A H 0.7688 0.1177 0.2042 0.070 Uiso 1 1 calc R . .
C23 C 0.6365(3) 0.09802(19) 0.12276(16) 0.0605(9) Uani 1 1 d . . .
H23A H 0.6484 0.1429 0.0934 0.073 Uiso 1 1 calc R . .
C24 C 0.5470(3) 0.04816(17) 0.09773(14) 0.0508(7) Uani 1 1 d . . .
H24A H 0.4983 0.0584 0.0517 0.061 Uiso 1 1 calc R . .
C25 C 0.5307(2) -0.01702(16) 0.14179(13) 0.0404(6) Uani 1 1 d . . .
C26 C 0.4487(2) -0.08357(16) 0.12856(13) 0.0394(6) Uani 1 1 d . . .
C27 C 0.47132(19) -0.12988(15) 0.19164(12) 0.0338(5) Uani 1 1 d . . .
C28 C 0.55949(19) -0.09659(14) 0.25187(12) 0.0320(5) Uani 1 1 d . . .
C29 C 0.60769(19) -0.18118(15) 0.28531(12) 0.0335(5) Uani 1 1 d . . .
C30 C 0.5340(2) -0.24757(15) 0.25853(13) 0.0353(6) Uani 1 1 d . . .
C31 C 0.45002(19) -0.21518(15) 0.19578(13) 0.0351(6) Uani 1 1 d . . .
C32 C 0.3806(2) -0.25216(18) 0.13485(14) 0.0432(6) Uani 1 1 d . . .
H32A H 0.3595 -0.3097 0.1354 0.052 Uiso 1 1 calc R . .
C33 C 0.3430(2) -0.20245(19) 0.07306(14) 0.0487(7) Uani 1 1 d . . .
H33A H 0.2910 -0.2256 0.0329 0.058 Uiso 1 1 calc R . .
C34 C 0.3786(2) -0.12006(18) 0.06779(14) 0.0459(7) Uani 1 1 d . . .
H34A H 0.3555 -0.0895 0.0237 0.055 Uiso 1 1 calc R . .
C35 C 0.5539(2) -0.32903(16) 0.28562(15) 0.0454(7) Uani 1 1 d . . .
H35A H 0.5040 -0.3729 0.2686 0.055 Uiso 1 1 calc R . .
C36 C 0.6470(2) -0.34574(18) 0.33762(16) 0.0544(8) Uani 1 1 d . . .
H36A H 0.6610 -0.4015 0.3568 0.065 Uiso 1 1 calc R . .
C37 C 0.7204(2) -0.28248(18) 0.36225(16) 0.0541(8) Uani 1 1 d . . .
H37A H 0.7851 -0.2957 0.3971 0.065 Uiso 1 1 calc R . .
C38 C 0.7011(2) -0.19946(17) 0.33676(14) 0.0418(6) Uani 1 1 d . . .
H38A H 0.7515 -0.1561 0.3546 0.050 Uiso 1 1 calc R . .
C39 C 0.46167(18) 0.06155(14) 0.40176(12) 0.0299(5) Uani 1 1 d . . .
C40 C 0.38764(19) 0.03456(15) 0.33922(12) 0.0344(5) Uani 1 1 d . . .
H40A H 0.3168 0.0522 0.3281 0.041 Uiso 1 1 calc R . .
C41 C 0.41986(19) -0.01860(15) 0.29357(12) 0.0332(5) Uani 1 1 d . . .
H41A H 0.3698 -0.0381 0.2507 0.040 Uiso 1 1 calc R . .
C43 C 0.52406(18) -0.04487(14) 0.30824(12) 0.0299(5) Uani 1 1 d . . .
C44 C 0.59726(18) -0.01852(14) 0.37164(12) 0.0295(5) Uani 1 1 d . . .
H44A H 0.6679 -0.0368 0.3826 0.035 Uiso 1 1 calc R . .
C45 C 0.56701(18) 0.03480(14) 0.41905(12) 0.0288(5) Uani 1 1 d . . .
C46 C 0.62136(18) 0.07456(14) 0.48731(11) 0.0280(5) Uani 1 1 d . . .
C47 C 0.54627(18) 0.12384(14) 0.50709(12) 0.0302(5) Uani 1 1 d . . .
C48 C 0.57350(19) 0.17131(15) 0.57035(12) 0.0334(5) Uani 1 1 d . . .
H48A H 0.5234 0.2055 0.5832 0.040 Uiso 1 1 calc R . .
C49 C 0.6755(2) 0.16717(15) 0.61373(13) 0.0360(6) Uani 1 1 d . . .
H49A H 0.6950 0.1992 0.6572 0.043 Uiso 1 1 calc R . .
C50 C 0.75185(19) 0.11764(15) 0.59656(12) 0.0332(5) Uani 1 1 d . . .
C51 C 0.72334(18) 0.07187(15) 0.53230(12) 0.0312(5) Uani 1 1 d . . .
H51A H 0.7741 0.0386 0.5192 0.037 Uiso 1 1 calc R . .
C52 C 0.3546(2) 0.15744(17) 0.45525(15) 0.0419(6) Uani 1 1 d . . .
H52A H 0.3566 0.1706 0.5055 0.050 Uiso 1 1 calc R . .
H52B H 0.2949 0.1187 0.4347 0.050 Uiso 1 1 calc R . .
C53 C 0.3377(3) 0.2383(2) 0.4120(2) 0.0708(10) Uani 1 1 d . . .
H53A H 0.3320 0.2253 0.3611 0.085 Uiso 1 1 calc R . .
H53B H 0.3984 0.2765 0.4312 0.085 Uiso 1 1 calc R . .
C54 C 0.2384(3) 0.2825(3) 0.4159(2) 0.0889(13) Uani 1 1 d . . .
H54A H 0.1778 0.2444 0.3959 0.107 Uiso 1 1 calc R . .
H54B H 0.2437 0.2941 0.4670 0.107 Uiso 1 1 calc R . .
C55 C 0.2208(4) 0.3654(3) 0.3739(3) 0.1169(18) Uani 1 1 d . . .
H55A H 0.2849 0.4004 0.3906 0.140 Uiso 1 1 calc R . .
H55B H 0.2093 0.3526 0.3221 0.140 Uiso 1 1 calc R . .
C56 C 0.1327(4) 0.4148(3) 0.3810(3) 0.0978(14) Uani 1 1 d . . .
H56A H 0.0709 0.3770 0.3710 0.117 Uiso 1 1 calc R . .
H56B H 0.1167 0.4596 0.3435 0.117 Uiso 1 1 calc R . .
C57 C 0.1476(4) 0.4564(3) 0.4533(3) 0.1044(15) Uani 1 1 d . . .
H57A H 0.0837 0.4871 0.4529 0.157 Uiso 1 1 calc R . .
H57B H 0.2063 0.4964 0.4630 0.157 Uiso 1 1 calc R . .
H57C H 0.1624 0.4128 0.4911 0.157 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 N1 C39 108.82(18) . . ?
C47 N1 C52 126.3(2) . . ?
C39 N1 C52 124.8(2) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 C9 130.9(3) . . ?
C6 C1 C9 109.2(2) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 131.1(3) . . ?
C1 C6 C7 108.5(2) . . ?
C8 C7 C15 116.2(3) . . ?
C8 C7 C6 105.4(3) . . ?
C15 C7 C6 135.6(3) . . ?
C12 C8 C7 126.1(3) . . ?
C12 C8 C9 114.9(3) . . ?
C7 C8 C9 115.1(2) . . ?
C8 C9 C10 99.8(2) . . ?
C8 C9 C1 98.5(2) . . ?
C10 C9 C1 129.8(2) . . ?
C8 C9 C50 113.2(2) . . ?
C10 C9 C50 105.5(2) . . ?
C1 C9 C50 109.3(2) . . ?
C19 C10 C11 120.1(3) . . ?
C19 C10 C9 130.0(3) . . ?
C11 C10 C9 108.7(2) . . ?
C16 C11 C10 120.2(3) . . ?
C16 C11 C12 130.9(3) . . ?
C10 C11 C12 109.0(2) . . ?
C8 C12 C13 115.8(3) . . ?
C8 C12 C11 105.9(2) . . ?
C13 C12 C11 136.8(3) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 H13A 121.4 . . ?
C12 C13 H13A 121.4 . . ?
C15 C14 C13 124.3(3) . . ?
C15 C14 H14A 117.9 . . ?
C13 C14 H14A 117.9 . . ?
C14 C15 C7 118.2(4) . . ?
C14 C15 H15A 120.9 . . ?
C7 C15 H15A 120.9 . . ?
C17 C16 C11 119.2(4) . . ?
C17 C16 H16A 120.4 . . ?
C11 C16 H16A 120.4 . . ?
C16 C17 C18 121.9(4) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C10 C19 C18 118.4(4) . . ?
C10 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C21 C20 C25 120.5(2) . . ?
C21 C20 C28 129.5(2) . . ?
C25 C20 C28 109.4(2) . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 H24A 120.8 . . ?
C25 C24 H24A 120.8 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 C26 131.1(2) . . ?
C20 C25 C26 108.9(2) . . ?
C27 C26 C34 116.6(2) . . ?
C27 C26 C25 105.3(2) . . ?
C34 C26 C25 135.6(2) . . ?
C26 C27 C31 124.9(2) . . ?
C26 C27 C28 115.1(2) . . ?
C31 C27 C28 115.2(2) . . ?
C27 C28 C29 99.32(18) . . ?
C27 C28 C20 99.37(18) . . ?
C29 C28 C20 128.9(2) . . ?
C27 C28 C43 113.7(2) . . ?
C29 C28 C43 109.66(18) . . ?
C20 C28 C43 105.31(18) . . ?
C38 C29 C30 119.4(2) . . ?
C38 C29 C28 131.5(2) . . ?
C30 C29 C28 108.9(2) . . ?
C35 C30 C29 120.5(2) . . ?
C35 C30 C31 130.2(2) . . ?
C29 C30 C31 108.7(2) . . ?
C27 C31 C32 117.0(2) . . ?
C27 C31 C30 105.3(2) . . ?
C32 C31 C30 134.8(2) . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 H32A 120.9 . . ?
C31 C32 H32A 120.9 . . ?
C32 C33 C34 122.7(2) . . ?
C32 C33 H33A 118.6 . . ?
C34 C33 H33A 118.6 . . ?
C26 C34 C33 118.7(2) . . ?
C26 C34 H34A 120.7 . . ?
C33 C34 H34A 120.7 . . ?
C36 C35 C30 119.1(3) . . ?
C36 C35 H35A 120.4 . . ?
C30 C35 H35A 120.4 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C36 C37 C38 121.1(3) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C29 C38 C37 119.0(2) . . ?
C29 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
N1 C39 C40 129.7(2) . . ?
N1 C39 C45 109.01(19) . . ?
C40 C39 C45 121.3(2) . . ?
C41 C40 C39 118.0(2) . . ?
C41 C40 H40A 121.0 . . ?
C39 C40 H40A 121.0 . . ?
C40 C41 C43 122.2(2) . . ?
C40 C41 H41A 118.9 . . ?
C43 C41 H41A 118.9 . . ?
C44 C43 C41 119.3(2) . . ?
C44 C43 C28 119.9(2) . . ?
C41 C43 C28 120.6(2) . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C39 119.3(2) . . ?
C44 C45 C46 134.3(2) . . ?
C39 C45 C46 106.38(19) . . ?
C51 C46 C47 119.6(2) . . ?
C51 C46 C45 134.0(2) . . ?
C47 C46 C45 106.3(2) . . ?
N1 C47 C48 129.6(2) . . ?
N1 C47 C46 109.43(19) . . ?
C48 C47 C46 121.0(2) . . ?
C49 C48 C47 117.8(2) . . ?
C49 C48 H48A 121.1 . . ?
C47 C48 H48A 121.1 . . ?
C48 C49 C50 122.8(2) . . ?
C48 C49 H49A 118.6 . . ?
C50 C49 H49A 118.6 . . ?
C51 C50 C49 118.4(2) . . ?
C51 C50 C9 120.7(2) . . ?
C49 C50 C9 120.8(2) . . ?
C46 C51 C50 120.3(2) . . ?
C46 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
N1 C52 C53 112.4(2) . . ?
N1 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
N1 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 110.3(3) . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 111.4(3) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C54 114.1(4) . . ?
C56 C55 H55A 108.7 . . ?
C54 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 C57 115.8(5) . . ?
C55 C56 H56A 108.3 . . ?
C57 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
C57 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C47 1.376(3) . ?
N1 C39 1.385(3) . ?
N1 C52 1.447(3) . ?
C1 C2 1.380(4) . ?
C1 C6 1.413(4) . ?
C1 C9 1.542(3) . ?
C2 C3 1.376(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.367(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.485(4) . ?
C7 C8 1.371(4) . ?
C7 C15 1.397(5) . ?
C8 C12 1.368(4) . ?
C8 C9 1.494(4) . ?
C9 C10 1.532(4) . ?
C9 C50 1.545(3) . ?
C10 C19 1.371(4) . ?
C10 C11 1.424(4) . ?
C11 C16 1.384(4) . ?
C11 C12 1.472(4) . ?
C12 C13 1.421(4) . ?
C13 C14 1.389(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.359(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.418(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(4) . ?
C20 C25 1.408(4) . ?
C20 C28 1.538(3) . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.483(4) . ?
C26 C27 1.378(3) . ?
C26 C34 1.393(4) . ?
C27 C31 1.380(3) . ?
C27 C28 1.487(3) . ?
C28 C29 1.536(3) . ?
C28 C43 1.547(3) . ?
C29 C38 1.378(4) . ?
C29 C30 1.424(3) . ?
C30 C35 1.381(4) . ?
C30 C31 1.480(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.394(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.396(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.394(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(3) . ?
C39 C45 1.413(3) . ?
C40 C41 1.378(3) . ?
C40 H40A 0.9500 . ?
C41 C43 1.401(3) . ?
C41 H41A 0.9500 . ?
C43 C44 1.388(3) . ?
C44 C45 1.391(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.449(3) . ?
C46 C51 1.385(3) . ?
C46 C47 1.411(3) . ?
C47 C48 1.389(3) . ?
C48 C49 1.376(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.403(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.391(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.503(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.522(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.520(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.454(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.505(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.8(4) . . . . ?
C9 C1 C2 C3 172.7(3) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C2 C3 C4 C5 3.0(6) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 -2.9(5) . . . . ?
C4 C5 C6 C7 169.3(3) . . . . ?
C2 C1 C6 C5 4.1(4) . . . . ?
C9 C1 C6 C5 -171.5(3) . . . . ?
C2 C1 C6 C7 -169.7(2) . . . . ?
C9 C1 C6 C7 14.7(3) . . . . ?
C5 C6 C7 C8 -177.3(3) . . . . ?
C1 C6 C7 C8 -4.4(3) . . . . ?
C5 C6 C7 C15 -17.6(6) . . . . ?
C1 C6 C7 C15 155.3(4) . . . . ?
C15 C7 C8 C12 -16.2(4) . . . . ?
C6 C7 C8 C12 148.1(3) . . . . ?
C15 C7 C8 C9 -172.6(3) . . . . ?
C6 C7 C8 C9 -8.3(3) . . . . ?
C12 C8 C9 C10 -10.1(3) . . . . ?
C7 C8 C9 C10 149.1(2) . . . . ?
C12 C8 C9 C1 -143.1(2) . . . . ?
C7 C8 C9 C1 16.0(3) . . . . ?
C12 C8 C9 C50 101.6(3) . . . . ?
C7 C8 C9 C50 -99.3(3) . . . . ?
C2 C1 C9 C8 167.2(3) . . . . ?
C6 C1 C9 C8 -17.9(3) . . . . ?
C2 C1 C9 C10 56.9(4) . . . . ?
C6 C1 C9 C10 -128.2(3) . . . . ?
C2 C1 C9 C50 -74.5(4) . . . . ?
C6 C1 C9 C50 100.4(3) . . . . ?
C8 C9 C10 C19 -180.0(3) . . . . ?
C1 C9 C10 C19 -70.2(4) . . . . ?
C50 C9 C10 C19 62.5(3) . . . . ?
C8 C9 C10 C11 12.8(3) . . . . ?
C1 C9 C10 C11 122.6(3) . . . . ?
C50 C9 C10 C11 -104.8(2) . . . . ?
C19 C10 C11 C16 -0.1(4) . . . . ?
C9 C10 C11 C16 168.6(2) . . . . ?
C19 C10 C11 C12 179.4(2) . . . . ?
C9 C10 C11 C12 -11.8(3) . . . . ?
C7 C8 C12 C13 15.4(4) . . . . ?
C9 C8 C12 C13 171.8(2) . . . . ?
C7 C8 C12 C11 -152.9(3) . . . . ?
C9 C8 C12 C11 3.6(3) . . . . ?
C16 C11 C12 C8 -175.2(3) . . . . ?
C10 C11 C12 C8 5.4(3) . . . . ?
C16 C11 C12 C13 20.3(5) . . . . ?
C10 C11 C12 C13 -159.1(3) . . . . ?
C8 C12 C13 C14 -3.1(4) . . . . ?
C11 C12 C13 C14 160.3(3) . . . . ?
C12 C13 C14 C15 -7.5(5) . . . . ?
C13 C14 C15 C7 6.8(6) . . . . ?
C8 C7 C15 C14 4.4(5) . . . . ?
C6 C7 C15 C14 -153.7(4) . . . . ?
C10 C11 C16 C17 -0.8(5) . . . . ?
C12 C11 C16 C17 179.8(3) . . . . ?
C11 C16 C17 C18 2.0(5) . . . . ?
C16 C17 C18 C19 -2.4(6) . . . . ?
C11 C10 C19 C18 -0.3(4) . . . . ?
C9 C10 C19 C18 -166.3(3) . . . . ?
C17 C18 C19 C10 1.5(5) . . . . ?
C25 C20 C21 C22 -0.6(4) . . . . ?
C28 C20 C21 C22 -170.9(2) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C23 C24 C25 C26 -175.1(3) . . . . ?
C21 C20 C25 C24 -0.4(4) . . . . ?
C28 C20 C25 C24 171.6(2) . . . . ?
C21 C20 C25 C26 176.1(2) . . . . ?
C28 C20 C25 C26 -11.9(3) . . . . ?
C24 C25 C26 C27 -179.4(3) . . . . ?
C20 C25 C26 C27 4.7(3) . . . . ?
C24 C25 C26 C34 19.9(5) . . . . ?
C20 C25 C26 C34 -156.0(3) . . . . ?
C34 C26 C27 C31 15.6(4) . . . . ?
C25 C26 C27 C31 -149.4(2) . . . . ?
C34 C26 C27 C28 169.8(2) . . . . ?
C25 C26 C27 C28 4.8(3) . . . . ?
C26 C27 C28 C29 -143.4(2) . . . . ?
C31 C27 C28 C29 13.3(3) . . . . ?
C26 C27 C28 C20 -11.2(3) . . . . ?
C31 C27 C28 C20 145.6(2) . . . . ?
C26 C27 C28 C43 100.2(2) . . . . ?
C31 C27 C28 C43 -103.1(2) . . . . ?
C21 C20 C28 C27 -175.4(3) . . . . ?
C25 C20 C28 C27 13.5(2) . . . . ?
C21 C20 C28 C29 -65.2(4) . . . . ?
C25 C20 C28 C29 123.7(3) . . . . ?
C21 C20 C28 C43 66.8(3) . . . . ?
C25 C20 C28 C43 -104.3(2) . . . . ?
C27 C28 C29 C38 169.0(3) . . . . ?
C20 C28 C29 C38 58.8(4) . . . . ?
C43 C28 C29 C38 -71.7(3) . . . . ?
C27 C28 C29 C30 -15.8(2) . . . . ?
C20 C28 C29 C30 -125.9(2) . . . . ?
C43 C28 C29 C30 103.6(2) . . . . ?
C38 C29 C30 C35 2.4(4) . . . . ?
C28 C29 C30 C35 -173.6(2) . . . . ?
C38 C29 C30 C31 -170.3(2) . . . . ?
C28 C29 C30 C31 13.8(3) . . . . ?
C26 C27 C31 C32 -15.1(4) . . . . ?
C28 C27 C31 C32 -169.3(2) . . . . ?
C26 C27 C31 C30 148.3(2) . . . . ?
C28 C27 C31 C30 -5.8(3) . . . . ?
C35 C30 C31 C27 -177.0(3) . . . . ?
C29 C30 C31 C27 -5.3(3) . . . . ?
C35 C30 C31 C32 -17.9(5) . . . . ?
C29 C30 C31 C32 153.8(3) . . . . ?
C27 C31 C32 C33 4.0(4) . . . . ?
C30 C31 C32 C33 -153.3(3) . . . . ?
C31 C32 C33 C34 5.6(4) . . . . ?
C27 C26 C34 C33 -5.1(4) . . . . ?
C25 C26 C34 C33 154.1(3) . . . . ?
C32 C33 C34 C26 -5.0(4) . . . . ?
C29 C30 C35 C36 -1.5(4) . . . . ?
C31 C30 C35 C36 169.3(3) . . . . ?
C30 C35 C36 C37 -0.6(4) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C30 C29 C38 C37 -1.1(4) . . . . ?
C28 C29 C38 C37 173.8(3) . . . . ?
C36 C37 C38 C29 -1.0(4) . . . . ?
C47 N1 C39 C40 -179.6(2) . . . . ?
C52 N1 C39 C40 -2.7(4) . . . . ?
C47 N1 C39 C45 0.5(2) . . . . ?
C52 N1 C39 C45 177.4(2) . . . . ?
N1 C39 C40 C41 179.3(2) . . . . ?
C45 C39 C40 C41 -0.8(3) . . . . ?
C39 C40 C41 C43 -0.7(3) . . . . ?
C40 C41 C43 C44 1.7(3) . . . . ?
C40 C41 C43 C28 -173.4(2) . . . . ?
C27 C28 C43 C44 172.4(2) . . . . ?
C29 C28 C43 C44 62.2(3) . . . . ?
C20 C28 C43 C44 -79.9(2) . . . . ?
C27 C28 C43 C41 -12.6(3) . . . . ?
C29 C28 C43 C41 -122.7(2) . . . . ?
C20 C28 C43 C41 95.2(2) . . . . ?
C41 C43 C44 C45 -1.3(3) . . . . ?
C28 C43 C44 C45 173.84(19) . . . . ?
C43 C44 C45 C39 -0.1(3) . . . . ?
C43 C44 C45 C46 -178.8(2) . . . . ?
N1 C39 C45 C44 -178.94(19) . . . . ?
C40 C39 C45 C44 1.1(3) . . . . ?
N1 C39 C45 C46 0.1(2) . . . . ?
C40 C39 C45 C46 -179.8(2) . . . . ?
C44 C45 C46 C51 -2.8(4) . . . . ?
C39 C45 C46 C51 178.4(2) . . . . ?
C44 C45 C46 C47 178.2(2) . . . . ?
C39 C45 C46 C47 -0.6(2) . . . . ?
C39 N1 C47 C48 179.5(2) . . . . ?
C52 N1 C47 C48 2.6(4) . . . . ?
C39 N1 C47 C46 -0.9(2) . . . . ?
C52 N1 C47 C46 -177.8(2) . . . . ?
C51 C46 C47 N1 -178.2(2) . . . . ?
C45 C46 C47 N1 1.0(2) . . . . ?
C51 C46 C47 C48 1.4(3) . . . . ?
C45 C46 C47 C48 -179.4(2) . . . . ?
N1 C47 C48 C49 178.2(2) . . . . ?
C46 C47 C48 C49 -1.4(3) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C48 C49 C50 C9 178.3(2) . . . . ?
C8 C9 C50 C51 -27.0(3) . . . . ?
C10 C9 C50 C51 81.1(3) . . . . ?
C1 C9 C50 C51 -135.7(2) . . . . ?
C8 C9 C50 C49 155.8(2) . . . . ?
C10 C9 C50 C49 -96.1(3) . . . . ?
C1 C9 C50 C49 47.1(3) . . . . ?
C47 C46 C51 C50 -0.2(3) . . . . ?
C45 C46 C51 C50 -179.1(2) . . . . ?
C49 C50 C51 C46 -1.0(3) . . . . ?
C9 C50 C51 C46 -178.3(2) . . . . ?
C47 N1 C52 C53 93.4(3) . . . . ?
C39 N1 C52 C53 -82.9(3) . . . . ?
N1 C52 C53 C54 -177.5(3) . . . . ?
C52 C53 C54 C55 178.8(4) . . . . ?
C53 C54 C55 C56 -174.4(5) . . . . ?
C54 C55 C56 C57 71.5(6) . . . . ?
