#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/51/1515169.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_1515169
loop_
_publ_author_name
'Giri, Nicola'
'Davidson, Christine E.'
'Melaugh, Gavin'
'Del Pópolo, Mario G.'
'Jones, James T. A.'
'Hasell, Tom'
'Cooper, Andrew I.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
'James, Stuart L.'
_publ_section_title
;
 Alkylated organic cages: from porous crystals to neat liquids
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2153
_journal_paper_doi               10.1039/c2sc01007k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C108 H168 N12'
_chemical_formula_weight         1634.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9708(7)
_cell_length_b                   25.2751(7)
_cell_length_c                   26.5778(7)
_cell_measurement_reflns_used    14726
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     12743.8(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     1846
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1426
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3419
_refine_ls_wR_factor_ref         0.3583
_reflns_number_gt                4521
_reflns_number_total             6047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc01007k.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               1515169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.3637(3) 0.6238(2) 0.1791(2) 0.0582(13) Uani 1 1 d U . .
N2 N 0.1254(3) 0.5058(2) 0.0519(2) 0.0628(14) Uani 1 1 d U . .
N3 N 0.3505(3) 0.3688(2) 0.1735(2) 0.0660(15) Uani 1 1 d U . .
N11 N 0.4459(3) 0.6896(2) 0.11802(19) 0.0559(13) Uani 1 1 d U . .
N12 N 0.6866(3) 0.5571(3) 0.0058(2) 0.0680(15) Uani 1 1 d U . .
N13 N 0.4600(3) 0.6838(2) -0.1233(2) 0.0603(14) Uani 1 1 d U . .
C1 C 0.3021(3) 0.5504(3) 0.1401(3) 0.0595(16) Uani 1 1 d U . .
C2 C 0.2445(3) 0.5381(3) 0.1101(3) 0.0628(17) Uani 1 1 d U A .
H2 H 0.2164 0.5657 0.0965 0.075 Uiso 1 1 calc R . .
C3 C 0.2276(3) 0.4856(3) 0.0997(3) 0.0584(16) Uani 1 1 d U . .
C4 C 0.2683(3) 0.4463(3) 0.1205(3) 0.0577(15) Uani 1 1 d U A .
H4 H 0.2573 0.4102 0.1140 0.069 Uiso 1 1 calc R . .
C5 C 0.3269(3) 0.4590(3) 0.1520(3) 0.0602(16) Uani 1 1 d U . .
C6 C 0.3428(3) 0.5104(3) 0.1593(3) 0.0596(15) Uani 1 1 d U A .
H6 H 0.3835 0.5192 0.1783 0.071 Uiso 1 1 calc R . .
C7 C 0.3157(4) 0.6079(3) 0.1509(3) 0.0620(17) Uani 1 1 d U A .
H7 H 0.2861 0.6334 0.1355 0.074 Uiso 1 1 calc R . .
C8 C 0.1650(3) 0.4717(3) 0.0697(3) 0.0579(16) Uani 1 1 d U A .
H8 H 0.1548 0.4354 0.0639 0.069 Uiso 1 1 calc R . .
C9 C 0.3668(3) 0.4159(3) 0.1768(3) 0.0602(16) Uani 1 1 d U A .
H9 H 0.4071 0.4250 0.1963 0.072 Uiso 1 1 calc R . .
C11 C 0.5111(3) 0.6491(3) 0.0507(3) 0.0586(15) Uani 1 1 d U . .
C12 C 0.5689(3) 0.6175(3) 0.0375(2) 0.0586(16) Uani 1 1 d U . .
H12 H 0.5976 0.6028 0.0632 0.070 Uiso 1 1 calc R . .
C13 C 0.5846(4) 0.6075(3) -0.0118(3) 0.0637(17) Uani 1 1 d U . .
C14 C 0.5426(4) 0.6291(3) -0.0493(3) 0.0623(17) Uani 1 1 d U . .
H14 H 0.5534 0.6220 -0.0835 0.075 Uiso 1 1 calc R . .
C15 C 0.4856(4) 0.6604(3) -0.0380(2) 0.0659(17) Uani 1 1 d U . .
C16 C 0.4695(4) 0.6692(3) 0.0123(2) 0.0591(16) Uani 1 1 d U . .
H16 H 0.4290 0.6895 0.0205 0.071 Uiso 1 1 calc R . .
C17 C 0.4953(4) 0.6593(3) 0.1034(3) 0.0591(15) Uani 1 1 d U . .
H17 H 0.5234 0.6423 0.1282 0.071 Uiso 1 1 calc R . .
C18 C 0.6467(3) 0.5748(3) -0.0259(3) 0.0600(17) Uani 1 1 d U . .
H18 H 0.6555 0.5676 -0.0605 0.072 Uiso 1 1 calc R . .
C19 C 0.4414(4) 0.6862(3) -0.0776(3) 0.0598(16) Uani 1 1 d U . .
H19 H 0.3994 0.7044 -0.0685 0.072 Uiso 1 1 calc R . .
C21 C 0.3686(4) 0.6801(3) 0.1900(3) 0.0669(16) Uani 0.402(14) 1 d PDU A 1
H21 H 0.3289 0.6999 0.1739 0.080 Uiso 0.402(14) 1 calc PR A 1
C22 C 0.3640(19) 0.6835(15) 0.2469(10) 0.073(5) Uani 0.402(14) 1 d PDU A 1
H22A H 0.3712 0.7205 0.2579 0.088 Uiso 0.402(14) 1 calc PR A 1
H22B H 0.4014 0.6614 0.2623 0.088 Uiso 0.402(14) 1 calc PR A 1
C23 C 0.290(2) 0.6637(19) 0.2646(12) 0.084(5) Uani 0.402(14) 1 d PDU A 1
H23A H 0.2565 0.6723 0.2374 0.101 Uiso 0.402(14) 1 calc PR A 1
H23B H 0.2928 0.6246 0.2663 0.101 Uiso 0.402(14) 1 calc PR A 1
C24 C 0.2559(17) 0.6824(14) 0.3143(9) 0.102(5) Uani 0.402(14) 1 d PDU A 1
H24A H 0.2659 0.7206 0.3187 0.122 Uiso 0.402(14) 1 calc PR A 1
H24B H 0.2042 0.6783 0.3114 0.122 Uiso 0.402(14) 1 calc PR A 1
C25 C 0.2793(15) 0.6549(14) 0.3584(9) 0.116(5) Uani 0.402(14) 1 d PDU A 1
H25A H 0.3203 0.6730 0.3737 0.140 Uiso 0.402(14) 1 calc PR A 1
H25B H 0.2925 0.6180 0.3502 0.140 Uiso 0.402(14) 1 calc PR A 1
C26 C 0.2108(14) 0.6564(12) 0.3965(7) 0.110(9) Uani 0.402(14) 1 d PDU A 1
H26A H 0.2244 0.6422 0.4294 0.165 Uiso 0.402(14) 1 calc PR A 1
H26B H 0.1727 0.6348 0.3823 0.165 Uiso 0.402(14) 1 calc PR A 1
H26C H 0.1946 0.6930 0.4004 0.165 Uiso 0.402(14) 1 calc PR A 1
C27 C 0.4392(4) 0.7006(3) 0.1714(2) 0.0589(14) Uani 0.252(15) 1 d PDU A 1
H27 H 0.4760 0.6788 0.1886 0.071 Uiso 0.252(15) 1 calc PR A 1
C28 C 0.458(3) 0.7589(15) 0.182(3) 0.058(4) Uani 0.252(15) 1 d PDU A 1
H28A H 0.4243 0.7817 0.1636 0.070 Uiso 0.252(15) 1 calc PR A 1
H28B H 0.4526 0.7658 0.2181 0.070 Uiso 0.252(15) 1 calc PR A 1
C29 C 0.533(2) 0.7750(17) 0.166(3) 0.060(5) Uani 0.252(15) 1 d PDU A 1
H29A H 0.5372 0.7708 0.1295 0.072 Uiso 0.252(15) 1 calc PR A 1
H29B H 0.5666 0.7506 0.1824 0.072 Uiso 0.252(15) 1 calc PR A 1
C30 C 0.5525(18) 0.8325(14) 0.1805(16) 0.069(5) Uani 0.252(15) 1 d PDU A 1
H30A H 0.5434 0.8373 0.2169 0.082 Uiso 0.252(15) 1 calc PR A 1
H30B H 0.5205 0.8567 0.1622 0.082 Uiso 0.252(15) 1 calc PR A 1
C31 C 0.629(2) 0.8494(16) 0.1697(19) 0.084(6) Uani 0.252(15) 1 d PDU A 1
H31A H 0.6362 0.8553 0.1333 0.101 Uiso 0.252(15) 1 calc PR A 1
H31B H 0.6627 0.8225 0.1818 0.101 Uiso 0.252(15) 1 calc PR A 1
C32 C 0.636(2) 0.9036(14) 0.2008(13) 0.100(9) Uani 0.252(15) 1 d PDU A 1
H32A H 0.6846 0.9163 0.1989 0.149 Uiso 0.252(15) 1 calc PR A 1
H32B H 0.6233 0.8973 0.2361 0.149 Uiso 0.252(15) 1 calc PR A 1
H32C H 0.6042 0.9302 0.1865 0.149 Uiso 0.252(15) 1 calc PR A 1
C33 C 0.0603(3) 0.4894(3) 0.0259(3) 0.0614(15) Uani 0.209(19) 1 d PDU . 1
H33 H 0.0618 0.4500 0.0230 0.074 Uiso 0.209(19) 1 calc PR . 1
C34 C -0.010(2) 0.503(3) 0.0485(18) 0.066(5) Uani 0.209(19) 1 d PDU . 1
H34A H -0.0481 0.4913 0.0257 0.080 Uiso 0.209(19) 1 calc PR . 1
H34B H -0.0138 0.5424 0.0515 0.080 Uiso 0.209(19) 1 calc PR . 1
C35 C -0.020(3) 0.479(3) 0.1002(17) 0.077(5) Uani 0.209(19) 1 d PDU . 1
H35A H 0.0185 0.4898 0.1225 0.092 Uiso 0.209(19) 1 calc PR . 1
H35B H -0.0182 0.4396 0.0969 0.092 Uiso 0.209(19) 1 calc PR . 1
C36 C -0.093(3) 0.494(3) 0.1252(19) 0.096(7) Uani 0.209(19) 1 d PDU . 1
H36A H -0.0956 0.5332 0.1305 0.115 Uiso 0.209(19) 1 calc PR . 1
H36B H -0.1331 0.4836 0.1035 0.115 Uiso 0.209(19) 1 calc PR . 1
C37 C -0.096(3) 0.466(3) 0.1753(19) 0.110(6) Uani 0.209(19) 1 d PDU . 1
H37A H -0.0577 0.4395 0.1772 0.132 Uiso 0.209(19) 1 calc PR . 1
H37B H -0.0903 0.4913 0.2031 0.132 Uiso 0.209(19) 1 calc PR . 1
C38 C -0.169(3) 0.437(3) 0.181(2) 0.136(13) Uani 0.209(19) 1 d PDU . 1
H38A H -0.1704 0.4188 0.2141 0.204 Uiso 0.209(19) 1 calc PR . 1
H38B H -0.1740 0.4104 0.1544 0.204 Uiso 0.209(19) 1 calc PR . 1
H38C H -0.2071 0.4625 0.1792 0.204 Uiso 0.209(19) 1 calc PR . 1
C39 C 0.3930(4) 0.3286(3) 0.1998(3) 0.0642(16) Uani 0.39(2) 1 d PDU . 1
H39 H 0.4373 0.3474 0.2096 0.077 Uiso 0.39(2) 1 calc PR . 1
C40 C 0.3631(19) 0.3077(13) 0.2491(10) 0.088(4) Uani 0.39(2) 1 d PDU . 1
H40A H 0.3188 0.2886 0.2416 0.106 Uiso 0.39(2) 1 calc PR . 1
H40B H 0.3968 0.2815 0.2629 0.106 Uiso 0.39(2) 1 calc PR . 1
C41 C 0.348(2) 0.3487(16) 0.2902(10) 0.116(6) Uani 0.39(2) 1 d PDU . 1
H41A H 0.3219 0.3788 0.2750 0.139 Uiso 0.39(2) 1 calc PR . 1
H41B H 0.3929 0.3623 0.3035 0.139 Uiso 0.39(2) 1 calc PR . 1
C42 C 0.303(2) 0.3259(16) 0.3351(11) 0.132(5) Uani 0.39(2) 1 d PDU . 1
H42A H 0.2770 0.3559 0.3503 0.158 Uiso 0.39(2) 1 calc PR . 1
H42B H 0.2672 0.3018 0.3206 0.158 Uiso 0.39(2) 1 calc PR . 1
C43 C 0.339(2) 0.2967(16) 0.3772(13) 0.142(7) Uani 0.39(2) 1 d PDU . 1
H43A H 0.3751 0.3205 0.3915 0.170 Uiso 0.39(2) 1 calc PR . 1
H43B H 0.3637 0.2661 0.3623 0.170 Uiso 0.39(2) 1 calc PR . 1
C44 C 0.291(3) 0.275(3) 0.4233(17) 0.181(17) Uani 0.39(2) 1 d PDU . 1
H44A H 0.3221 0.2633 0.4507 0.271 Uiso 0.39(2) 1 calc PR . 1
H44B H 0.2625 0.2452 0.4117 0.271 Uiso 0.39(2) 1 calc PR . 1
H44C H 0.2604 0.3034 0.4354 0.271 Uiso 0.39(2) 1 calc PR . 1
C45 C 0.7501(3) 0.5266(3) -0.0124(3) 0.0712(18) Uani 0.482(18) 1 d PDU . 1
H45 H 0.7464 0.5216 -0.0497 0.085 Uiso 0.482(18) 1 calc PR . 1
C46 C 0.8183(16) 0.5592(11) -0.0004(16) 0.090(4) Uani 0.482(18) 1 d PDU . 1
H46A H 0.8324 0.5523 0.0348 0.108 Uiso 0.482(18) 1 calc PR . 1
H46B H 0.8569 0.5467 -0.0225 0.108 Uiso 0.482(18) 1 calc PR . 1
C47 C 0.8092(12) 0.6195(9) -0.0077(13) 0.118(5) Uani 0.482(18) 1 d PDU . 1
H47A H 0.7637 0.6303 0.0073 0.141 Uiso 0.482(18) 1 calc PR . 1
H47B H 0.8069 0.6271 -0.0442 0.141 Uiso 0.482(18) 1 calc PR . 1
C48 C 0.8698(12) 0.6541(12) 0.0162(13) 0.146(6) Uani 0.482(18) 1 d PDU . 1
H48A H 0.8523 0.6907 0.0204 0.176 Uiso 0.482(18) 1 calc PR . 1
H48B H 0.8805 0.6400 0.0501 0.176 Uiso 0.482(18) 1 calc PR . 1
C49 C 0.9293(13) 0.6555(14) -0.0104(15) 0.156(6) Uani 0.482(18) 1 d PDU . 1
H49A H 0.9117 0.6566 -0.0454 0.187 Uiso 0.482(18) 1 calc PR . 1
H49B H 0.9479 0.6192 -0.0060 0.187 Uiso 0.482(18) 1 calc PR . 1
C50 C 0.9959(14) 0.6883(15) -0.0134(19) 0.119(8) Uani 0.482(18) 1 d PDU . 1
H50A H 1.0312 0.6694 -0.0334 0.178 Uiso 0.482(18) 1 calc PR . 1
H50B H 1.0142 0.6944 0.0206 0.178 Uiso 0.482(18) 1 calc PR . 1
H50C H 0.9853 0.7223 -0.0293 0.178 Uiso 0.482(18) 1 calc PR . 1
C51 C 0.4162(4) 0.7119(3) -0.1603(3) 0.0641(16) Uani 0.404(14) 1 d PDU . 1
H51 H 0.3756 0.7310 -0.1446 0.077 Uiso 0.404(14) 1 calc PR . 1
C52 C 0.4631(15) 0.7481(10) -0.1912(10) 0.066(4) Uani 0.404(14) 1 d PDU . 1
H52A H 0.5035 0.7281 -0.2053 0.080 Uiso 0.404(14) 1 calc PR . 1
H52B H 0.4362 0.7640 -0.2193 0.080 Uiso 0.404(14) 1 calc PR . 1
C53 C 0.4890(15) 0.7910(9) -0.1552(10) 0.077(4) Uani 0.404(14) 1 d PDU . 1
H53A H 0.5213 0.7749 -0.1302 0.092 Uiso 0.404(14) 1 calc PR . 1
H53B H 0.4482 0.8057 -0.1367 0.092 Uiso 0.404(14) 1 calc PR . 1
C54 C 0.5288(12) 0.8376(8) -0.1836(9) 0.078(4) Uani 0.404(14) 1 d PDU . 1
H54A H 0.5661 0.8222 -0.2052 0.093 Uiso 0.404(14) 1 calc PR . 1
H54B H 0.4949 0.8560 -0.2059 0.093 Uiso 0.404(14) 1 calc PR . 1
C55 C 0.5604(12) 0.8758(8) -0.1499(9) 0.085(4) Uani 0.404(14) 1 d PDU . 1
H55A H 0.5923 0.8574 -0.1262 0.102 Uiso 0.404(14) 1 calc PR . 1
H55B H 0.5229 0.8934 -0.1301 0.102 Uiso 0.404(14) 1 calc PR . 1
C56 C 0.6038(19) 0.9194(11) -0.1805(11) 0.099(7) Uani 0.404(14) 1 d PDU . 1
H56A H 0.6239 0.9451 -0.1570 0.148 Uiso 0.404(14) 1 calc PR . 1
H56B H 0.5722 0.9376 -0.2041 0.148 Uiso 0.404(14) 1 calc PR . 1
H56C H 0.6418 0.9021 -0.1994 0.148 Uiso 0.404(14) 1 calc PR . 1
C121 C 0.3686(4) 0.6801(3) 0.1900(3) 0.0669(16) Uani 0.598(14) 1 d PDU A 2
H121 H 0.3319 0.6978 0.1688 0.080 Uiso 0.598(14) 1 calc PR A 2
C122 C 0.3509(12) 0.6935(10) 0.2445(7) 0.072(4) Uani 0.598(14) 1 d PDU A 2
H12A H 0.3514 0.7325 0.2484 0.086 Uiso 0.598(14) 1 calc PR A 2
H12B H 0.3882 0.6788 0.2664 0.086 Uiso 0.598(14) 1 calc PR A 2
C123 C 0.2773(14) 0.6720(14) 0.2630(8) 0.092(5) Uani 0.598(14) 1 d PDU A 2
H12C H 0.2693 0.6353 0.2513 0.110 Uiso 0.598(14) 1 calc PR A 2
H12D H 0.2383 0.6947 0.2508 0.110 Uiso 0.598(14) 1 calc PR A 2
C124 C 0.2832(11) 0.6743(10) 0.3242(7) 0.101(4) Uani 0.598(14) 1 d PDU A 2
H12E H 0.3228 0.6522 0.3362 0.121 Uiso 0.598(14) 1 calc PR A 2
H12F H 0.2907 0.7111 0.3358 0.121 Uiso 0.598(14) 1 calc PR A 2
C125 C 0.2141(10) 0.6533(8) 0.3432(7) 0.115(5) Uani 0.598(14) 1 d PDU A 2
H12G H 0.2036 0.6675 0.3771 0.138 Uiso 0.598(14) 1 calc PR A 2
H12H H 0.1752 0.6631 0.3202 0.138 Uiso 0.598(14) 1 calc PR A 2
C126 C 0.2229(18) 0.5943(10) 0.3451(14) 0.203(12) Uani 0.598(14) 1 d PDU A 2
H12I H 0.1792 0.5780 0.3573 0.305 Uiso 0.598(14) 1 calc PR A 2
H12J H 0.2616 0.5853 0.3679 0.305 Uiso 0.598(14) 1 calc PR A 2
H12K H 0.2336 0.5810 0.3113 0.305 Uiso 0.598(14) 1 calc PR A 2
C127 C 0.4392(4) 0.7006(3) 0.1714(2) 0.0589(14) Uani 0.748(15) 1 d PDU A 2
H127 H 0.4783 0.6828 0.1902 0.071 Uiso 0.748(15) 1 calc PR A 2
C128 C 0.4442(9) 0.7612(6) 0.1785(12) 0.070(4) Uani 0.748(15) 1 d PDU A 2
H12L H 0.4076 0.7787 0.1579 0.084 Uiso 0.748(15) 1 calc PR A 2
H12M H 0.4353 0.7701 0.2142 0.084 Uiso 0.748(15) 1 calc PR A 2
C129 C 0.5173(8) 0.7819(5) 0.1630(9) 0.060(3) Uani 0.748(15) 1 d PDU A 2
H12N H 0.5539 0.7634 0.1829 0.072 Uiso 0.748(15) 1 calc PR A 2
H12O H 0.5255 0.7737 0.1271 0.072 Uiso 0.748(15) 1 calc PR A 2
C130 C 0.5250(6) 0.8419(5) 0.1711(5) 0.065(3) Uani 0.748(15) 1 d PDU A 2
H13A H 0.5135 0.8501 0.2065 0.078 Uiso 0.748(15) 1 calc PR A 2
H13B H 0.4900 0.8603 0.1496 0.078 Uiso 0.748(15) 1 calc PR A 2
C131 C 0.5983(7) 0.8638(5) 0.1592(5) 0.084(3) Uani 0.748(15) 1 d PDU A 2
H13C H 0.6116 0.8533 0.1246 0.100 Uiso 0.748(15) 1 calc PR A 2
H13D H 0.5965 0.9030 0.1603 0.100 Uiso 0.748(15) 1 calc PR A 2
C132 C 0.6554(6) 0.8443(6) 0.1963(6) 0.097(4) Uani 0.748(15) 1 d PDU A 2
H13E H 0.7012 0.8588 0.1865 0.145 Uiso 0.748(15) 1 calc PR A 2
H13F H 0.6574 0.8055 0.1955 0.145 Uiso 0.748(15) 1 calc PR A 2
H13G H 0.6436 0.8561 0.2304 0.145 Uiso 0.748(15) 1 calc PR A 2
C133 C 0.0603(3) 0.4894(3) 0.0259(3) 0.0614(15) Uani 0.791(19) 1 d PDU . 2
H133 H 0.0594 0.4499 0.0241 0.074 Uiso 0.791(19) 1 calc PR . 2
C134 C -0.0020(6) 0.5080(6) 0.0594(4) 0.062(3) Uani 0.791(19) 1 d PDU . 2
H13H H 0.0009 0.5470 0.0629 0.074 Uiso 0.791(19) 1 calc PR . 2
H13I H -0.0465 0.4999 0.0417 0.074 Uiso 0.791(19) 1 calc PR . 2
C135 C -0.0060(6) 0.4844(7) 0.1115(5) 0.074(3) Uani 0.791(19) 1 d PDU . 2
H13J H -0.0013 0.4455 0.1090 0.089 Uiso 0.791(19) 1 calc PR . 2
H13K H 0.0340 0.4977 0.1318 0.089 Uiso 0.791(19) 1 calc PR . 2
C136 C -0.0743(7) 0.4975(7) 0.1382(5) 0.091(3) Uani 0.791(19) 1 d PDU . 2
H13L H -0.0804 0.5364 0.1383 0.110 Uiso 0.791(19) 1 calc PR . 2
H13M H -0.1139 0.4822 0.1188 0.110 Uiso 0.791(19) 1 calc PR . 2
C137 C -0.0790(10) 0.4779(8) 0.1916(6) 0.121(5) Uani 0.791(19) 1 d PDU . 2
H13N H -0.0456 0.4976 0.2132 0.146 Uiso 0.791(19) 1 calc PR . 2
H13O H -0.0666 0.4399 0.1930 0.146 Uiso 0.791(19) 1 calc PR . 2
C138 C -0.1579(8) 0.4866(9) 0.2111(6) 0.154(7) Uani 0.791(19) 1 d PDU . 2
H13P H -0.1619 0.4739 0.2459 0.231 Uiso 0.791(19) 1 calc PR . 2
H13Q H -0.1906 0.4667 0.1897 0.231 Uiso 0.791(19) 1 calc PR . 2
H13R H -0.1697 0.5243 0.2098 0.231 Uiso 0.791(19) 1 calc PR . 2
C139 C 0.3930(4) 0.3286(3) 0.1998(3) 0.0642(16) Uani 0.61(2) 1 d PDU . 2
H139 H 0.4348 0.3451 0.2164 0.077 Uiso 0.61(2) 1 calc PR . 2
C140 C 0.3457(8) 0.3013(7) 0.2386(5) 0.069(3) Uani 0.61(2) 1 d PDU . 2
H14A H 0.3723 0.2724 0.2551 0.083 Uiso 0.61(2) 1 calc PR . 2
H14B H 0.3045 0.2855 0.2214 0.083 Uiso 0.61(2) 1 calc PR . 2
C141 C 0.3194(12) 0.3419(9) 0.2798(6) 0.107(4) Uani 0.61(2) 1 d PDU . 2
H14C H 0.3600 0.3539 0.3002 0.129 Uiso 0.61(2) 1 calc PR . 2
H14D H 0.2986 0.3732 0.2631 0.129 Uiso 0.61(2) 1 calc PR . 2
C142 C 0.2626(14) 0.3156(9) 0.3154(8) 0.135(6) Uani 0.61(2) 1 d PDU . 2
H14E H 0.2286 0.2943 0.2958 0.162 Uiso 0.61(2) 1 calc PR . 2
H14F H 0.2366 0.3428 0.3347 0.162 Uiso 0.61(2) 1 calc PR . 2
C143 C 0.3069(16) 0.2800(10) 0.3509(8) 0.147(6) Uani 0.61(2) 1 d PDU . 2
H14G H 0.3156 0.2456 0.3342 0.176 Uiso 0.61(2) 1 calc PR . 2
H14H H 0.3532 0.2970 0.3569 0.176 Uiso 0.61(2) 1 calc PR . 2
C144 C 0.269(2) 0.2696(16) 0.4045(8) 0.167(9) Uani 0.61(2) 1 d PDU . 2
H14I H 0.2970 0.2447 0.4243 0.251 Uiso 0.61(2) 1 calc PR . 2
H14J H 0.2218 0.2546 0.3988 0.251 Uiso 0.61(2) 1 calc PR . 2
H14K H 0.2644 0.3031 0.4228 0.251 Uiso 0.61(2) 1 calc PR . 2
C145 C 0.7501(3) 0.5266(3) -0.0124(3) 0.0712(18) Uani 0.518(18) 1 d PDU . 2
H145 H 0.7499 0.5231 -0.0499 0.085 Uiso 0.518(18) 1 calc PR . 2
C146 C 0.8135(16) 0.5614(11) 0.0060(14) 0.091(4) Uani 0.518(18) 1 d PDU . 2
H14L H 0.8575 0.5405 0.0051 0.110 Uiso 0.518(18) 1 calc PR . 2
H14M H 0.8053 0.5728 0.0412 0.110 Uiso 0.518(18) 1 calc PR . 2
C147 C 0.8210(10) 0.6118(8) -0.0292(9) 0.104(4) Uani 0.518(18) 1 d PDU . 2
H14N H 0.7833 0.6380 -0.0226 0.125 Uiso 0.518(18) 1 calc PR . 2
H14O H 0.8203 0.6019 -0.0653 0.125 Uiso 0.518(18) 1 calc PR . 2
C148 C 0.8983(11) 0.6341(12) -0.0121(13) 0.149(5) Uani 0.518(18) 1 d PDU . 2
H14P H 0.8918 0.6722 -0.0051 0.179 Uiso 0.518(18) 1 calc PR . 2
H14Q H 0.9088 0.6171 0.0206 0.179 Uiso 0.518(18) 1 calc PR . 2
C149 C 0.9600(12) 0.6301(13) -0.0406(14) 0.166(7) Uani 0.518(18) 1 d PDU . 2
H14R H 0.9496 0.6352 -0.0767 0.200 Uiso 0.518(18) 1 calc PR . 2
H14S H 0.9818 0.5948 -0.0360 0.200 Uiso 0.518(18) 1 calc PR . 2
C150 C 1.0113(18) 0.6749(16) -0.021(2) 0.148(10) Uani 0.518(18) 1 d PDU . 2
H15A H 1.0541 0.6752 -0.0417 0.222 Uiso 0.518(18) 1 calc PR . 2
H15B H 1.0239 0.6678 0.0141 0.222 Uiso 0.518(18) 1 calc PR . 2
H15C H 0.9877 0.7093 -0.0234 0.222 Uiso 0.518(18) 1 calc PR . 2
C151 C 0.4162(4) 0.7119(3) -0.1603(3) 0.0641(16) Uani 0.596(14) 1 d PDU . 2
H151 H 0.3731 0.7250 -0.1427 0.077 Uiso 0.596(14) 1 calc PR . 2
C152 C 0.4582(11) 0.7601(6) -0.1786(6) 0.065(3) Uani 0.596(14) 1 d PDU . 2
H15D H 0.4290 0.7802 -0.2028 0.078 Uiso 0.596(14) 1 calc PR . 2
H15E H 0.5006 0.7476 -0.1967 0.078 Uiso 0.596(14) 1 calc PR . 2
C153 C 0.4821(11) 0.7989(6) -0.1345(6) 0.082(4) Uani 0.596(14) 1 d PDU . 2
H15F H 0.4416 0.8049 -0.1118 0.099 Uiso 0.596(14) 1 calc PR . 2
H15G H 0.5197 0.7814 -0.1147 0.099 Uiso 0.596(14) 1 calc PR . 2
C154 C 0.5108(8) 0.8550(6) -0.1539(6) 0.081(3) Uani 0.596(14) 1 d PDU . 2
H15H H 0.4760 0.8705 -0.1775 0.097 Uiso 0.596(14) 1 calc PR . 2
H15I H 0.5155 0.8793 -0.1249 0.097 Uiso 0.596(14) 1 calc PR . 2
C155 C 0.5799(8) 0.8502(6) -0.1797(7) 0.087(4) Uani 0.596(14) 1 d PDU . 2
H15J H 0.5756 0.8242 -0.2074 0.104 Uiso 0.596(14) 1 calc PR . 2
H15K H 0.6151 0.8364 -0.1555 0.104 Uiso 0.596(14) 1 calc PR . 2
C156 C 0.6077(10) 0.9039(7) -0.2019(7) 0.090(5) Uani 0.596(14) 1 d PDU . 2
H15L H 0.6533 0.8981 -0.2183 0.134 Uiso 0.596(14) 1 calc PR . 2
H15M H 0.6132 0.9297 -0.1747 0.134 Uiso 0.596(14) 1 calc PR . 2
H15N H 0.5739 0.9174 -0.2267 0.134 Uiso 0.596(14) 1 calc PR . 2
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 0.0000 '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 0.0000 '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
C7 N1 C21 118.9(7) . .
C8 N2 C33 119.6(6) . .
C9 N3 C39 119.6(6) . .
C17 N11 C27 118.6(6) . .
C18 N12 C45 117.4(6) . .
C19 N13 C51 117.5(5) . .
C6 C1 C2 119.4(6) . .
C6 C1 C7 123.0(6) . .
C2 C1 C7 117.6(7) . .
C1 C2 C3 120.6(7) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 118.7(6) . .
C4 C3 C8 119.9(6) . .
C2 C3 C8 121.3(6) . .
C3 C4 C5 120.6(6) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.4(7) . .
C6 C5 C9 122.1(6) . .
C4 C5 C9 119.5(6) . .
C5 C6 C1 122.2(6) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
N1 C7 C1 123.6(7) . .
N1 C7 H7 118.2 . .
C1 C7 H7 118.2 . .
N2 C8 C3 122.1(6) . .
N2 C8 H8 119.0 . .
C3 C8 H8 119.0 . .
N3 C9 C5 123.4(6) . .
N3 C9 H9 118.3 . .
C5 C9 H9 118.3 . .
C16 C11 C12 117.9(6) . .
C16 C11 C17 121.9(6) . .
C12 C11 C17 120.2(6) . .
C13 C12 C11 121.1(6) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 119.4(6) . .
C12 C13 C18 121.2(6) . .
C14 C13 C18 119.4(6) . .
C15 C14 C13 121.5(6) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 118.4(7) . .
C14 C15 C19 122.6(6) . .
C16 C15 C19 119.0(6) . .
C11 C16 C15 121.8(6) . .
C11 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
N11 C17 C11 123.6(7) . .
N11 C17 H17 118.2 . .
C11 C17 H17 118.2 . .
N12 C18 C13 121.3(6) . .
N12 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
N13 C19 C15 119.9(6) . .
N13 C19 H19 120.1 . .
C15 C19 H19 120.1 . .
N1 C21 C22 104.4(15) . .
N1 C21 C27 108.9(6) . .
C22 C21 C27 110.9(15) . .
N1 C21 H21 110.8 . .
C22 C21 H21 110.8 . .
C27 C21 H21 110.8 . .
C21 C22 C23 110(2) . .
C21 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
C21 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
C24 C23 C22 122(3) . .
C24 C23 H23A 106.7 . .
C22 C23 H23A 106.7 . .
C24 C23 H23B 106.7 . .
C22 C23 H23B 106.7 . .
H23A C23 H23B 106.6 . .
C25 C24 C23 115(3) . .
C25 C24 H24A 108.6 . .
C23 C24 H24A 108.6 . .
C25 C24 H24B 108.6 . .
C23 C24 H24B 108.6 . .
H24A C24 H24B 107.5 . .
C24 C25 C26 104(2) . .
C24 C25 H25A 110.9 . .
C26 C25 H25A 110.9 . .
C24 C25 H25B 110.9 . .
C26 C25 H25B 110.9 . .
H25A C25 H25B 108.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N11 C27 C21 109.3(5) . .
N11 C27 C28 110(3) . .
C21 C27 C28 118(2) . .
N11 C27 H27 106.3 . .
C21 C27 H27 106.3 . .
C28 C27 H27 106.3 . .
C29 C28 C27 115(3) . .
C29 C28 H28A 108.5 . .
C27 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C27 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 C30 114(3) . .
C28 C29 H29A 108.7 . .
C30 C29 H29A 108.7 . .
C28 C29 H29B 108.7 . .
C30 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C29 C30 C31 116(3) . .
C29 C30 H30A 108.2 . .
C31 C30 H30A 108.2 . .
C29 C30 H30B 108.2 . .
C31 C30 H30B 108.2 . .
H30A C30 H30B 107.3 . .
C30 C31 C32 103(3) . .
C30 C31 H31A 111.2 . .
C32 C31 H31A 111.2 . .
C30 C31 H31B 111.2 . .
C32 C31 H31B 111.2 . .
H31A C31 H31B 109.1 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N2 119(2) . .
C34 C33 C33 107(2) . 4_565
N2 C33 C33 109.6(5) . 4_565
C34 C33 H33 106.9 . .
N2 C33 H33 106.9 . .
C33 C33 H33 106.9 4_565 .
C33 C34 C35 112(3) . .
C33 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 113(3) . .
C34 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
C34 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C37 C36 C35 106(4) . .
C37 C36 H36A 110.4 . .
C35 C36 H36A 110.4 . .
C37 C36 H36B 110.5 . .
C35 C36 H36B 110.4 . .
H36A C36 H36B 108.6 . .
C38 C37 C36 110(4) . .
C38 C37 H37A 109.6 . .
C36 C37 H37A 109.6 . .
C38 C37 H37B 109.6 . .
C36 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N3 C39 C40 116.3(16) . .
N3 C39 C51 107.1(5) . 4_565
C40 C39 C51 117.8(14) . 4_565
N3 C39 H39 104.7 . .
C40 C39 H39 104.7 . .
C51 C39 H39 104.7 4_565 .
C41 C40 C39 117(2) . .
C41 C40 H40A 108.1 . .
C39 C40 H40A 108.1 . .
C41 C40 H40B 108.1 . .
C39 C40 H40B 108.1 . .
H40A C40 H40B 107.3 . .
C40 C41 C42 113(3) . .
C40 C41 H41A 108.9 . .
C42 C41 H41A 108.9 . .
C40 C41 H41B 108.9 . .
C42 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C43 C42 C41 120(3) . .
C43 C42 H42A 107.3 . .
C41 C42 H42A 107.3 . .
C43 C42 H42B 107.3 . .
C41 C42 H42B 107.3 . .
H42A C42 H42B 106.9 . .
C42 C43 C44 119(3) . .
C42 C43 H43A 107.7 . .
C44 C43 H43A 107.7 . .
C42 C43 H43B 107.7 . .
C44 C43 H43B 107.7 . .
H43A C43 H43B 107.1 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C45 C45 N12 108.5(6) 4_565 .
C45 C45 C46 112.5(14) 4_565 .
N12 C45 C46 108.9(15) . .
C45 C45 H45 109.0 4_565 .
N12 C45 H45 109.0 . .
C46 C45 H45 109.0 . .
C47 C46 C45 114(2) . .
C47 C46 H46A 108.8 . .
C45 C46 H46A 108.8 . .
C47 C46 H46B 108.8 . .
C45 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C46 C47 C48 114(2) . .
C46 C47 H47A 108.6 . .
C48 C47 H47A 108.6 . .
C46 C47 H47B 108.6 . .
C48 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
C49 C48 C47 115(2) . .
C49 C48 H48A 108.6 . .
C47 C48 H48A 108.6 . .
C49 C48 H48B 108.6 . .
C47 C48 H48B 108.6 . .
H48A C48 H48B 107.6 . .
C48 C49 C50 139(3) . .
C48 C49 H49A 102.4 . .
C50 C49 H49A 102.4 . .
C48 C49 H49B 102.4 . .
C50 C49 H49B 102.4 . .
H49A C49 H49B 104.9 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N13 C51 C52 108.8(13) . .
N13 C51 C39 107.4(5) . 4_565
C52 C51 C39 101.6(11) . 4_565
N13 C51 H51 112.8 . .
C52 C51 H51 112.8 . .
C39 C51 H51 112.8 4_565 .
C53 C52 C51 106.0(17) . .
C53 C52 H52A 110.5 . .
C51 C52 H52A 110.5 . .
C53 C52 H52B 110.5 . .
C51 C52 H52B 110.5 . .
H52A C52 H52B 108.7 . .
C52 C53 C54 112.3(18) . .
C52 C53 H53A 109.1 . .
C54 C53 H53A 109.1 . .
C52 C53 H53B 109.1 . .
C54 C53 H53B 109.1 . .
H53A C53 H53B 107.9 . .
C55 C54 C53 113.4(19) . .
C55 C54 H54A 108.9 . .
C53 C54 H54A 108.9 . .
C55 C54 H54B 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C54 C55 C56 111.0(19) . .
C54 C55 H55A 109.4 . .
C56 C55 H55A 109.4 . .
C54 C55 H55B 109.4 . .
C56 C55 H55B 109.4 . .
H55A C55 H55B 108.0 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C123 C122 H12A 108.6 . .
C123 C122 H12B 108.6 . .
H12A C122 H12B 107.6 . .
C122 C123 C124 103.8(18) . .
C122 C123 H12C 111.0 . .
C124 C123 H12C 111.0 . .
C122 C123 H12D 111.0 . .
C124 C123 H12D 111.0 . .
H12C C123 H12D 109.0 . .
C125 C124 C123 105.2(18) . .
C125 C124 H12E 110.7 . .
C123 C124 H12E 110.7 . .
C125 C124 H12F 110.7 . .
C123 C124 H12F 110.7 . .
H12E C124 H12F 108.8 . .
C126 C125 C124 105.4(19) . .
C126 C125 H12G 110.7 . .
C124 C125 H12G 110.7 . .
C126 C125 H12H 110.7 . .
C124 C125 H12H 110.7 . .
H12G C125 H12H 108.8 . .
C125 C126 H12I 109.5 . .
C125 C126 H12J 109.5 . .
H12I C126 H12J 109.5 . .
C125 C126 H12K 109.5 . .
H12I C126 H12K 109.5 . .
H12J C126 H12K 109.5 . .
C129 C128 H12L 109.4 . .
C129 C128 H12M 109.4 . .
H12L C128 H12M 108.0 . .
C130 C129 C128 112.6(11) . .
C130 C129 H12N 109.1 . .
C128 C129 H12N 109.1 . .
C130 C129 H12O 109.1 . .
C128 C129 H12O 109.1 . .
H12N C129 H12O 107.8 . .
C129 C130 C131 114.5(11) . .
C129 C130 H13A 108.6 . .
C131 C130 H13A 108.6 . .
C129 C130 H13B 108.6 . .
C131 C130 H13B 108.6 . .
H13A C130 H13B 107.6 . .
C132 C131 C130 112.9(9) . .
C132 C131 H13C 109.0 . .
C130 C131 H13C 109.0 . .
C132 C131 H13D 109.0 . .
C130 C131 H13D 109.0 . .
H13C C131 H13D 107.8 . .
C131 C132 H13E 109.5 . .
C131 C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
C131 C132 H13G 109.5 . .
H13E C132 H13G 109.5 . .
H13F C132 H13G 109.5 . .
C135 C134 H13H 108.2 . .
C135 C134 H13I 108.2 . .
H13H C134 H13I 107.3 . .
C136 C135 C134 112.8(11) . .
C136 C135 H13J 109.0 . .
C134 C135 H13J 109.0 . .
C136 C135 H13K 109.0 . .
C134 C135 H13K 109.0 . .
H13J C135 H13K 107.8 . .
C137 C136 C135 114.9(12) . .
C137 C136 H13L 108.6 . .
C135 C136 H13L 108.6 . .
C137 C136 H13M 108.6 . .
C135 C136 H13M 108.6 . .
H13L C136 H13M 107.5 . .
C136 C137 C138 108.4(14) . .
C136 C137 H13N 110.0 . .
C138 C137 H13N 110.0 . .
C136 C137 H13O 110.0 . .
C138 C137 H13O 110.0 . .
H13N C137 H13O 108.4 . .
C137 C138 H13P 109.5 . .
C137 C138 H13Q 109.5 . .
H13P C138 H13Q 109.5 . .
C137 C138 H13R 109.5 . .
H13P C138 H13R 109.5 . .
H13Q C138 H13R 109.5 . .
C141 C140 H14A 109.4 . .
C141 C140 H14B 109.4 . .
H14A C140 H14B 108.0 . .
C142 C141 C140 111.0(15) . .
C142 C141 H14C 109.4 . .
C140 C141 H14C 109.4 . .
C142 C141 H14D 109.4 . .
C140 C141 H14D 109.4 . .
H14C C141 H14D 108.0 . .
C141 C142 C143 103.8(18) . .
C141 C142 H14E 111.0 . .
C143 C142 H14E 111.0 . .
C141 C142 H14F 111.0 . .
C143 C142 H14F 111.0 . .
H14E C142 H14F 109.0 . .
C144 C143 C142 113(2) . .
C144 C143 H14G 109.0 . .
C142 C143 H14G 109.0 . .
C144 C143 H14H 109.0 . .
C142 C143 H14H 109.0 . .
H14G C143 H14H 107.8 . .
C143 C144 H14I 109.5 . .
C143 C144 H14J 109.5 . .
H14I C144 H14J 109.5 . .
C143 C144 H14K 109.5 . .
H14I C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
C147 C146 H14L 109.8 . .
C147 C146 H14M 109.8 . .
H14L C146 H14M 108.2 . .
C146 C147 C148 101(2) . .
C146 C147 H14N 111.6 . .
C148 C147 H14N 111.6 . .
C146 C147 H14O 111.6 . .
C148 C147 H14O 111.6 . .
H14N C147 H14O 109.4 . .
C149 C148 C147 125(2) . .
C149 C148 H14P 106.0 . .
C147 C148 H14P 106.0 . .
C149 C148 H14Q 106.0 . .
C147 C148 H14Q 106.0 . .
H14P C148 H14Q 106.3 . .
C148 C149 C150 107(2) . .
C148 C149 H14R 110.4 . .
C150 C149 H14R 110.4 . .
C148 C149 H14S 110.4 . .
C150 C149 H14S 110.4 . .
H14R C149 H14S 108.6 . .
C149 C150 H15A 109.5 . .
C149 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C149 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C153 C152 H15D 108.8 . .
C153 C152 H15E 108.8 . .
H15D C152 H15E 107.7 . .
C154 C153 C152 113.8(12) . .
C154 C153 H15F 108.8 . .
C152 C153 H15F 108.8 . .
C154 C153 H15G 108.8 . .
C152 C153 H15G 108.8 . .
H15F C153 H15G 107.7 . .
C155 C154 C153 112.1(13) . .
C155 C154 H15H 109.2 . .
C153 C154 H15H 109.2 . .
C155 C154 H15I 109.2 . .
C153 C154 H15I 109.2 . .
H15H C154 H15I 107.9 . .
C154 C155 C156 113.6(13) . .
C154 C155 H15J 108.8 . .
C156 C155 H15J 108.8 . .
C154 C155 H15K 108.8 . .
C156 C155 H15K 108.8 . .
H15J C155 H15K 107.7 . .
C155 C156 H15L 109.5 . .
C155 C156 H15M 109.5 . .
H15L C156 H15M 109.5 . .
C155 C156 H15N 109.5 . .
H15L C156 H15N 109.5 . .
H15M C156 H15N 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.245(9) .
N1 C21 1.456(9) .
N2 C8 1.238(9) .
N2 C33 1.474(8) .
N3 C9 1.234(9) .
N3 C39 1.473(10) .
N11 C17 1.272(9) .
N11 C27 1.451(8) .
N12 C18 1.217(9) .
N12 C45 1.510(9) .
N13 C19 1.266(8) .
N13 C51 1.471(9) .
C1 C6 1.371(10) .
C1 C2 1.389(10) .
C1 C7 1.502(10) .
C2 C3 1.393(10) .
C2 H2 0.9500 .
C3 C4 1.375(10) .
C3 C8 1.472(9) .
C4 C5 1.428(9) .
C4 H4 0.9500 .
C5 C6 1.347(10) .
C5 C9 1.483(10) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C11 C16 1.387(10) .
C11 C12 1.402(9) .
C11 C17 1.453(10) .
C12 C13 1.367(9) .
C12 H12 0.9500 .
C13 C14 1.388(10) .
C13 C18 1.489(9) .
C14 C15 1.373(10) .
C14 H14 0.9500 .
C15 C16 1.387(10) .
C15 C19 1.496(10) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C21 C22 1.52(3) .
C21 C27 1.518(10) .
C21 H21 1.0000 .
C22 C23 1.56(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.55(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.43(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.65(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.54(3) .
C27 H27 1.0000 .
C28 C29 1.52(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.55(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.53(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.61(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.51(3) .
C33 C33 1.477(15) 4_565
C33 H33 1.0000 .
C34 C35 1.52(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.58(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.52(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.56(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.52(2) .
C39 C51 1.529(11) 4_565
C39 H39 1.0000 .
C40 C41 1.53(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.57(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.50(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.62(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C45 1.496(17) 4_565
C45 C46 1.57(2) .
C45 H45 1.0000 .
C46 C47 1.54(3) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.58(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.33(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.51(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.52(2) .
C51 C39 1.529(11) 4_565
C51 H51 1.0000 .
C52 C53 1.53(3) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.59(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.45(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.60(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C122 C123 1.58(2) .
C122 H12A 0.9900 .
C122 H12B 0.9900 .
C123 C124 1.63(2) .
C123 H12C 0.9900 .
C123 H12D 0.9900 .
C124 C125 1.50(2) .
C124 H12E 0.9900 .
C124 H12F 0.9900 .
C125 C126 1.50(3) .
C125 H12G 0.9900 .
C125 H12H 0.9900 .
C126 H12I 0.9800 .
C126 H12J 0.9800 .
C126 H12K 0.9800 .
C128 C129 1.539(15) .
C128 H12L 0.9900 .
C128 H12M 0.9900 .
C129 C130 1.536(14) .
C129 H12N 0.9900 .
C129 H12O 0.9900 .
C130 C131 1.530(15) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C132 1.546(17) .
C131 H13C 0.9900 .
C131 H13D 0.9900 .
C132 H13E 0.9800 .
C132 H13F 0.9800 .
C132 H13G 0.9800 .
C134 C135 1.509(14) .
C134 H13H 0.9900 .
C134 H13I 0.9900 .
C135 C136 1.515(15) .
C135 H13J 0.9900 .
C135 H13K 0.9900 .
C136 C137 1.504(17) .
C136 H13L 0.9900 .
C136 H13M 0.9900 .
C137 C138 1.60(2) .
C137 H13N 0.9900 .
C137 H13O 0.9900 .
C138 H13P 0.9800 .
C138 H13Q 0.9800 .
C138 H13R 0.9800 .
C140 C141 1.58(2) .
C140 H14A 0.9900 .
C140 H14B 0.9900 .
C141 C142 1.58(2) .
C141 H14C 0.9900 .
C141 H14D 0.9900 .
C142 C143 1.55(3) .
C142 H14E 0.9900 .
C142 H14F 0.9900 .
C143 C144 1.62(2) .
C143 H14G 0.9900 .
C143 H14H 0.9900 .
C144 H14I 0.9800 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C146 C147 1.59(3) .
C146 H14L 0.9900 .
C146 H14M 0.9900 .
C147 C148 1.64(2) .
C147 H14N 0.9900 .
C147 H14O 0.9900 .
C148 C149 1.40(3) .
C148 H14P 0.9900 .
C148 H14Q 0.9900 .
C149 C150 1.58(3) .
C149 H14R 0.9900 .
C149 H14S 0.9900 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C152 C153 1.593(19) .
C152 H15D 0.9900 .
C152 H15E 0.9900 .
C153 C154 1.604(18) .
C153 H15F 0.9900 .
C153 H15G 0.9900 .
C154 C155 1.486(19) .
C154 H15H 0.9900 .
C154 H15I 0.9900 .
C155 C156 1.57(2) .
C155 H15J 0.9900 .
C155 H15K 0.9900 .
C156 H15L 0.9800 .
C156 H15M 0.9800 .
C156 H15N 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.033 1269 184 ' '
2 0.500 0.500 -0.012 1269 184 ' '
