#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:13:59 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/88/7048831.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_7048831
loop_
_publ_author_name
'Żak, Patrycja'
'Bołt, Małgorzata'
'Dudziec, Beata'
'Kubicki, Maciej'
_publ_section_title
;
 Synthesis of (E)-1,4-disilsesquioxylsubstituted but-1-en-3-ynes via
 platinum-catalyzed dimerization of ethynylsiloxysilsesquioxanes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2657
_journal_page_last               2663
_journal_paper_doi               10.1039/c8dt05142a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C92 H72 N2'
_chemical_formula_weight         1205.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-07-13 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.331(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6590(2)
_cell_length_b                   18.2142(4)
_cell_length_c                   20.0321(4)
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.3310
_cell_measurement_theta_min      3.3240
_cell_volume                     3495.46(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.638
_diffrn_reflns_theta_min         3.034
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.96899
_exptl_absorpt_correction_T_min  0.96899
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.12
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.024
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0456
_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)+(0.0468P)²+0.5194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4763
_reflns_number_total             6730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05142a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7048830--7048832.cif.'
_cod_database_code               7048831
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.33865(15) 0.24322(8) 0.60261(7) 0.0484(4) Uani 1 1 d . .
C2 C 0.30265(15) 0.23016(8) 0.53444(7) 0.0507(4) Uani 1 1 d . .
H2 H 0.3208 0.2663 0.5039 0.061 Uiso 1 1 calc R U
C3 C 0.24036(15) 0.16500(8) 0.50986(7) 0.0457(3) Uani 1 1 d . .
C4 C 0.20827(14) 0.11267(7) 0.55625(7) 0.0435(3) Uani 1 1 d . .
N4 N 0.15300(13) 0.04262(6) 0.53572(6) 0.0482(3) Uani 1 1 d . .
C4A C 0.02815(15) 0.03627(8) 0.51033(7) 0.0469(3) Uani 1 1 d . .
H4A H -0.0289 0.0775 0.5046 0.056 Uiso 1 1 calc R U
C5 C 0.23971(14) 0.12497(8) 0.62580(7) 0.0440(3) Uani 1 1 d . .
C6 C 0.30495(15) 0.18994(8) 0.64747(7) 0.0477(4) Uani 1 1 d . .
H6 H 0.3269 0.1982 0.6934 0.057 Uiso 1 1 calc R U
C7 C 0.41351(16) 0.31354(8) 0.62815(7) 0.0521(4) Uani 1 1 d . .
H7 H 0.4197 0.3120 0.6773 0.062 Uiso 1 1 calc R U
C8 C 0.32627(16) 0.38096(9) 0.60588(8) 0.0562(4) Uani 1 1 d . .
C9 C 0.3448(2) 0.42011(10) 0.54913(9) 0.0754(5) Uani 1 1 d . .
H9 H 0.4151 0.4062 0.5240 0.090 Uiso 1 1 calc R U
C10 C 0.2615(3) 0.47992(12) 0.52829(13) 0.1039(8) Uani 1 1 d . .
H10 H 0.2757 0.5049 0.4892 0.125 Uiso 1 1 calc R U
C11 C 0.1605(3) 0.50217(15) 0.5640(2) 0.1178(10) Uani 1 1 d . .
H11 H 0.1045 0.5421 0.5497 0.141 Uiso 1 1 calc R U
C12 C 0.1406(2) 0.46546(16) 0.6217(2) 0.1158(10) Uani 1 1 d . .
H12 H 0.0721 0.4812 0.6471 0.139 Uiso 1 1 calc R U
C13 C 0.2230(2) 0.40446(12) 0.64275(12) 0.0880(6) Uani 1 1 d . .
H13 H 0.2081 0.3796 0.6817 0.106 Uiso 1 1 calc R U
C14 C 0.56318(17) 0.32017(8) 0.61190(8) 0.0555(4) Uani 1 1 d . .
C15 C 0.6529(2) 0.36746(11) 0.65000(11) 0.0806(6) Uani 1 1 d . .
H15 H 0.6217 0.3927 0.6856 0.097 Uiso 1 1 calc R U
C16 C 0.7887(2) 0.37804(14) 0.63629(14) 0.1016(8) Uani 1 1 d . .
H16 H 0.8469 0.4104 0.6625 0.122 Uiso 1 1 calc R U
C17 C 0.8372(2) 0.34162(14) 0.58498(14) 0.0974(7) Uani 1 1 d . .
H17 H 0.9282 0.3490 0.5758 0.117 Uiso 1 1 calc R U
C18 C 0.7515(2) 0.29439(14) 0.54721(12) 0.0946(7) Uani 1 1 d . .
H18 H 0.7842 0.2691 0.5121 0.114 Uiso 1 1 calc R U
C19 C 0.61535(19) 0.28346(11) 0.56055(10) 0.0766(5) Uani 1 1 d . .
H19 H 0.5583 0.2507 0.5342 0.092 Uiso 1 1 calc R U
C20 C 0.21852(16) 0.15155(8) 0.43414(7) 0.0492(4) Uani 1 1 d . .
H20 H 0.1840 0.1011 0.4281 0.059 Uiso 1 1 calc R U
C21 C 0.36138(17) 0.15233(9) 0.40882(7) 0.0542(4) Uani 1 1 d . .
C22 C 0.4537(2) 0.09599(11) 0.42846(10) 0.0779(5) Uani 1 1 d . .
H22 H 0.4254 0.0578 0.4544 0.094 Uiso 1 1 calc R U
C23 C 0.5867(2) 0.09507(14) 0.41042(12) 0.0990(7) Uani 1 1 d . .
H23 H 0.6472 0.0568 0.4246 0.119 Uiso 1 1 calc R U
C24 C 0.6295(3) 0.15000(16) 0.37195(15) 0.1111(8) Uani 1 1 d . .
H24 H 0.7192 0.1495 0.3597 0.133 Uiso 1 1 calc R U
C25 C 0.5402(3) 0.20585(15) 0.35139(14) 0.1093(8) Uani 1 1 d . .
H25 H 0.5692 0.2433 0.3248 0.131 Uiso 1 1 calc R U
C26 C 0.4062(2) 0.20735(11) 0.36977(10) 0.0783(5) Uani 1 1 d . .
H26 H 0.3464 0.2459 0.3555 0.094 Uiso 1 1 calc R U
C27 C 0.10793(16) 0.20007(9) 0.39518(7) 0.0523(4) Uani 1 1 d . .
C28 C 0.0756(2) 0.19060(10) 0.32618(8) 0.0722(5) Uani 1 1 d . .
H28 H 0.1248 0.1560 0.3044 0.087 Uiso 1 1 calc R U
C29 C -0.0278(2) 0.23122(13) 0.28905(10) 0.0875(6) Uani 1 1 d . .
H29 H -0.0475 0.2235 0.2429 0.105 Uiso 1 1 calc R U
C30 C -0.1011(2) 0.28255(14) 0.31963(12) 0.0882(6) Uani 1 1 d . .
H30 H -0.1698 0.3104 0.2945 0.106 Uiso 1 1 calc R U
C31 C -0.0725(2) 0.29249(12) 0.38691(12) 0.0869(6) Uani 1 1 d . .
H31 H -0.1225 0.3271 0.4082 0.104 Uiso 1 1 calc R U
C32 C 0.03126(18) 0.25137(10) 0.42473(9) 0.0687(5) Uani 1 1 d . .
H32 H 0.0488 0.2589 0.4710 0.082 Uiso 1 1 calc R U
C33 C 0.19023(15) 0.06837(8) 0.67371(7) 0.0483(4) Uani 1 1 d . .
H33 H 0.2099 0.0201 0.6554 0.058 Uiso 1 1 calc R U
C34 C 0.03211(16) 0.07244(8) 0.67276(7) 0.0514(4) Uani 1 1 d . .
C35 C -0.0405(2) 0.01062(11) 0.68842(10) 0.0779(5) Uani 1 1 d . .
H35 H 0.0078 -0.0325 0.7004 0.093 Uiso 1 1 calc R U
C36 C -0.1842(2) 0.01224(14) 0.68644(13) 0.0969(7) Uani 1 1 d . .
H36 H -0.2316 -0.0298 0.6972 0.116 Uiso 1 1 calc R U
C37 C -0.2567(2) 0.07476(16) 0.66895(12) 0.0942(7) Uani 1 1 d . .
H37 H -0.3534 0.0755 0.6673 0.113 Uiso 1 1 calc R U
C38 C -0.1872(2) 0.13601(14) 0.65393(11) 0.0883(6) Uani 1 1 d . .
H38 H -0.2362 0.1791 0.6425 0.106 Uiso 1 1 calc R U
C39 C -0.04353(18) 0.13477(10) 0.65545(9) 0.0672(5) Uani 1 1 d . .
H39 H 0.0026 0.1771 0.6445 0.081 Uiso 1 1 calc R U
C40 C 0.27173(16) 0.07177(8) 0.74389(7) 0.0502(4) Uani 1 1 d . .
C41 C 0.40946(18) 0.04869(10) 0.75275(9) 0.0673(5) Uani 1 1 d . .
H41 H 0.4483 0.0294 0.7164 0.081 Uiso 1 1 calc R U
C42 C 0.4902(2) 0.05388(12) 0.81481(10) 0.0813(6) Uani 1 1 d . .
H42 H 0.5831 0.0392 0.8197 0.098 Uiso 1 1 calc R U
C43 C 0.4331(2) 0.08058(11) 0.86893(10) 0.0853(6) Uani 1 1 d . .
H43 H 0.4872 0.0844 0.9107 0.102 Uiso 1 1 calc R U
C44 C 0.2963(2) 0.10159(11) 0.86136(9) 0.0796(6) Uani 1 1 d . .
H44 H 0.2568 0.1185 0.8984 0.096 Uiso 1 1 calc R U
C45 C 0.21613(19) 0.09796(9) 0.79956(8) 0.0629(4) Uani 1 1 d . .
H45 H 0.1236 0.1133 0.7952 0.075 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 0.0033 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
C2 C1 C6 117.87(13) . .
C2 C1 C7 121.52(13) . .
C6 C1 C7 120.61(12) . .
C1 C2 C3 122.53(13) . .
C1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
C2 C3 C4 118.05(12) . .
C2 C3 C20 119.19(12) . .
C4 C3 C20 122.64(12) . .
C3 C4 C5 120.91(12) . .
C3 C4 N4 121.84(12) . .
C5 C4 N4 117.07(12) . .
C4A N4 C4 120.40(12) . .
N4 C4A C4A 120.01(17) . 3_556
N4 C4A H4A 120.0 . .
C4A C4A H4A 120.0 3_556 .
C6 C5 C4 118.64(13) . .
C6 C5 C33 123.15(12) . .
C4 C5 C33 118.05(12) . .
C5 C6 C1 121.94(13) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
C8 C7 C1 110.95(12) . .
C8 C7 C14 112.16(12) . .
C1 C7 C14 114.57(13) . .
C8 C7 H7 106.2 . .
C1 C7 H7 106.2 . .
C14 C7 H7 106.2 . .
C9 C8 C13 117.45(18) . .
C9 C8 C7 122.36(16) . .
C13 C8 C7 120.19(17) . .
C8 C9 C10 121.7(2) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C11 C10 C9 120.6(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.4(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 120.4(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C8 C13 C12 120.4(2) . .
C8 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C19 C14 C15 116.90(17) . .
C19 C14 C7 124.64(14) . .
C15 C14 C7 118.44(16) . .
C14 C15 C16 121.3(2) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C15 120.6(2) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 119.2(2) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 120.6(2) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C14 C19 C18 121.36(18) . .
C14 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C27 C20 C3 114.56(12) . .
C27 C20 C21 115.35(12) . .
C3 C20 C21 108.19(12) . .
C27 C20 H20 106.0 . .
C3 C20 H20 106.0 . .
C21 C20 H20 106.0 . .
C26 C21 C22 117.67(17) . .
C26 C21 C20 123.92(15) . .
C22 C21 C20 118.35(15) . .
C23 C22 C21 121.5(2) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 120.1(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 119.6(2) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C24 C25 C26 120.6(2) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C21 C26 C25 120.5(2) . .
C21 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C32 C27 C28 116.66(16) . .
C32 C27 C20 123.78(14) . .
C28 C27 C20 119.47(15) . .
C29 C28 C27 121.66(19) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C30 C29 C28 120.40(19) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C31 C30 C29 119.2(2) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 120.7(2) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C27 C32 C31 121.40(18) . .
C27 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C40 C33 C5 112.75(12) . .
C40 C33 C34 114.09(12) . .
C5 C33 C34 110.63(12) . .
C40 C33 H33 106.2 . .
C5 C33 H33 106.2 . .
C34 C33 H33 106.2 . .
C39 C34 C35 117.52(16) . .
C39 C34 C33 122.92(14) . .
C35 C34 C33 119.54(15) . .
C34 C35 C36 120.8(2) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 120.5(2) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C38 C37 C36 119.55(19) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C39 120.4(2) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C34 C39 C38 121.31(18) . .
C34 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
C45 C40 C41 117.84(15) . .
C45 C40 C33 123.40(14) . .
C41 C40 C33 118.76(14) . .
C42 C41 C40 121.08(17) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C43 C42 C41 119.94(18) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C44 C43 C42 119.60(18) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C45 120.81(18) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C44 C45 C40 120.70(17) . .
C44 C45 H45 119.7 . .
C40 C45 H45 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3861(19) .
C1 C6 1.3893(19) .
C1 C7 1.5266(19) .
C2 C3 1.3919(19) .
C2 H2 0.9300 .
C3 C4 1.3935(19) .
C3 C20 1.5244(19) .
C4 C5 1.4055(19) .
C4 N4 1.4234(17) .
N4 C4A 1.2530(18) .
C4A C4A 1.468(3) 3_556
C4A H4A 0.9300 .
C5 C6 1.3842(19) .
C5 C33 1.5263(19) .
C6 H6 0.9300 .
C7 C8 1.524(2) .
C7 C14 1.527(2) .
C7 H7 0.9800 .
C8 C9 1.373(2) .
C8 C13 1.383(2) .
C9 C10 1.387(3) .
C9 H9 0.9300 .
C10 C11 1.344(4) .
C10 H10 0.9300 .
C11 C12 1.370(4) .
C11 H11 0.9300 .
C12 C13 1.399(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C19 1.375(2) .
C14 C15 1.381(2) .
C15 C16 1.387(3) .
C15 H15 0.9300 .
C16 C17 1.356(3) .
C16 H16 0.9300 .
C17 C18 1.356(3) .
C17 H17 0.9300 .
C18 C19 1.390(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C27 1.523(2) .
C20 C21 1.530(2) .
C20 H20 0.9800 .
C21 C26 1.375(2) .
C21 C22 1.383(2) .
C22 C23 1.379(3) .
C22 H22 0.9300 .
C23 C24 1.359(3) .
C23 H23 0.9300 .
C24 C25 1.363(3) .
C24 H24 0.9300 .
C25 C26 1.391(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.373(2) .
C27 C28 1.388(2) .
C28 C29 1.381(3) .
C28 H28 0.9300 .
C29 C30 1.364(3) .
C29 H29 0.9300 .
C30 C31 1.353(3) .
C30 H30 0.9300 .
C31 C32 1.395(3) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C40 1.522(2) .
C33 C34 1.527(2) .
C33 H33 0.9800 .
C34 C39 1.370(2) .
C34 C35 1.384(2) .
C35 C36 1.384(3) .
C35 H35 0.9300 .
C36 C37 1.359(3) .
C36 H36 0.9300 .
C37 C38 1.356(3) .
C37 H37 0.9300 .
C38 C39 1.384(2) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C45 1.383(2) .
C40 C41 1.385(2) .
C41 C42 1.384(3) .
C41 H41 0.9300 .
C42 C43 1.367(3) .
C42 H42 0.9300 .
C43 C44 1.366(3) .
C43 H43 0.9300 .
C44 C45 1.375(2) .
C44 H44 0.9300 .
C45 H45 0.9300 .
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_4
C6 C1 C2 C3 -2.9(2) .
C7 C1 C2 C3 176.88(14) .
C1 C2 C3 C4 2.7(2) .
C1 C2 C3 C20 -173.39(14) .
C2 C3 C4 C5 -0.9(2) .
C20 C3 C4 C5 175.13(13) .
C2 C3 C4 N4 -175.78(13) .
C20 C3 C4 N4 0.2(2) .
C3 C4 N4 C4A -74.97(18) .
C5 C4 N4 C4A 109.93(16) .
C4 N4 C4A C4A -179.64(15) 3_556
C3 C4 C5 C6 -0.8(2) .
N4 C4 C5 C6 174.38(12) .
C3 C4 C5 C33 174.74(13) .
N4 C4 C5 C33 -10.11(19) .
C4 C5 C6 C1 0.6(2) .
C33 C5 C6 C1 -174.62(14) .
C2 C1 C6 C5 1.1(2) .
C7 C1 C6 C5 -178.64(14) .
C2 C1 C7 C8 60.10(19) .
C6 C1 C7 C8 -120.17(15) .
C2 C1 C7 C14 -68.15(19) .
C6 C1 C7 C14 111.59(16) .
C1 C7 C8 C9 -95.32(17) .
C14 C7 C8 C9 34.22(19) .
C1 C7 C8 C13 84.00(18) .
C14 C7 C8 C13 -146.46(15) .
C13 C8 C9 C10 -1.5(3) .
C7 C8 C9 C10 177.82(16) .
C8 C9 C10 C11 1.0(3) .
C9 C10 C11 C12 0.4(4) .
C10 C11 C12 C13 -1.2(4) .
C9 C8 C13 C12 0.7(3) .
C7 C8 C13 C12 -178.69(17) .
C11 C12 C13 C8 0.7(3) .
C8 C7 C14 C19 -105.24(18) .
C1 C7 C14 C19 22.4(2) .
C8 C7 C14 C15 73.16(18) .
C1 C7 C14 C15 -159.20(15) .
C19 C14 C15 C16 0.9(3) .
C7 C14 C15 C16 -177.63(18) .
C14 C15 C16 C17 -0.4(4) .
C15 C16 C17 C18 -0.2(4) .
C16 C17 C18 C19 0.3(4) .
C15 C14 C19 C18 -0.9(3) .
C7 C14 C19 C18 177.56(18) .
C17 C18 C19 C14 0.3(3) .
C2 C3 C20 C27 -69.89(17) .
C4 C3 C20 C27 114.16(15) .
C2 C3 C20 C21 60.33(18) .
C4 C3 C20 C21 -115.62(15) .
C27 C20 C21 C26 20.4(2) .
C3 C20 C21 C26 -109.35(17) .
C27 C20 C21 C22 -162.30(15) .
C3 C20 C21 C22 67.92(18) .
C26 C21 C22 C23 0.8(3) .
C20 C21 C22 C23 -176.67(18) .
C21 C22 C23 C24 -0.6(3) .
C22 C23 C24 C25 0.0(4) .
C23 C24 C25 C26 0.4(4) .
C22 C21 C26 C25 -0.4(3) .
C20 C21 C26 C25 176.93(18) .
C24 C25 C26 C21 -0.2(4) .
C3 C20 C27 C32 -0.9(2) .
C21 C20 C27 C32 -127.54(16) .
C3 C20 C27 C28 -177.55(14) .
C21 C20 C27 C28 55.84(19) .
C32 C27 C28 C29 0.5(3) .
C20 C27 C28 C29 177.37(17) .
C27 C28 C29 C30 0.4(3) .
C28 C29 C30 C31 -0.9(3) .
C29 C30 C31 C32 0.5(3) .
C28 C27 C32 C31 -0.9(3) .
C20 C27 C32 C31 -177.58(16) .
C30 C31 C32 C27 0.4(3) .
C6 C5 C33 C40 -25.50(19) .
C4 C5 C33 C40 159.21(12) .
C6 C5 C33 C34 103.61(15) .
C4 C5 C33 C34 -71.68(16) .
C40 C33 C34 C39 103.15(17) .
C5 C33 C34 C39 -25.2(2) .
C40 C33 C34 C35 -78.37(18) .
C5 C33 C34 C35 153.24(15) .
C39 C34 C35 C36 0.1(3) .
C33 C34 C35 C36 -178.49(18) .
C34 C35 C36 C37 0.1(3) .
C35 C36 C37 C38 -0.6(4) .
C36 C37 C38 C39 0.9(3) .
C35 C34 C39 C38 0.2(3) .
C33 C34 C39 C38 178.76(16) .
C37 C38 C39 C34 -0.7(3) .
C5 C33 C40 C45 108.64(16) .
C34 C33 C40 C45 -18.7(2) .
C5 C33 C40 C41 -70.25(18) .
C34 C33 C40 C41 162.45(14) .
C45 C40 C41 C42 -2.0(3) .
C33 C40 C41 C42 176.90(16) .
C40 C41 C42 C43 1.5(3) .
C41 C42 C43 C44 0.4(3) .
C42 C43 C44 C45 -1.7(3) .
C43 C44 C45 C40 1.1(3) .
C41 C40 C45 C44 0.8(2) .
C33 C40 C45 C44 -178.15(16) .
