#------------------------------------------------------------------------------
#$Date: 2019-06-25 10:10:31 +0300 (Tue, 25 Jun 2019) $
#$Revision: 216520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551878.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_1551878
loop_
_publ_author_name
'Tamoghna Mitra'
'Kim E. Jelfs'
'Marc Schmidtmann'
'Adham Ahmed'
'Samantha Y. Chong'
'Dave J. Adams'
'Andrew I. Cooper'
_publ_section_title
;
 Molecular shape sorting using molecular organic cages
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              276
_journal_page_last               281
_journal_paper_doi               10.1038/nchem.1550
_journal_volume                  5
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_sum            'C108 H129 N12'
_chemical_formula_weight         1595.23
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.515(3)
_cell_length_b                   28.040(4)
_cell_length_c                   35.607(5)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.25
_cell_volume                     20483(5)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            163000
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2149
_refine_ls_number_reflns         11611
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0785
_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)+(0.1000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                8710
_reflns_number_total             11611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1550-s7.cif
_cod_data_source_block           mX@CC3
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1551878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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 0.6354(3) 0.6554(3) 0.5348(2) 0.0328(19) Uani 1 1 d . . .
N2 N 0.7563(4) 0.6516(3) 0.5761(2) 0.0344(19) Uani 1 1 d . . .
N3 N 0.5740(4) 0.7924(3) 0.3929(2) 0.0342(19) Uani 1 1 d . . .
N4 N 0.6506(4) 0.8778(3) 0.3813(2) 0.039(2) Uani 1 1 d . . .
N5 N 0.6604(4) 0.5744(3) 0.3699(2) 0.038(2) Uani 1 1 d . . .
N6 N 0.7728(4) 0.5511(3) 0.3242(2) 0.039(2) Uani 1 1 d . . .
N7 N 1.0333(4) 0.6255(3) 0.4929(2) 0.038(2) Uani 1 1 d . . .
N8 N 1.0357(4) 0.5784(3) 0.4199(2) 0.040(2) Uani 1 1 d . . .
N9 N 0.9295(4) 0.8345(3) 0.5330(3) 0.046(2) Uani 1 1 d . . .
N10 N 0.9226(4) 0.8980(3) 0.4684(2) 0.043(2) Uani 1 1 d . . .
N11 N 0.9143(4) 0.8195(3) 0.2971(3) 0.053(2) Uani 1 1 d . . .
N12 N 0.9675(4) 0.7221(3) 0.2850(2) 0.046(2) Uani 1 1 d . . .
N13 N 0.6900(4) 0.6688(3) -0.0327(2) 0.035(2) Uani 1 1 d . . .
N14 N 0.5685(4) 0.6622(3) -0.0744(2) 0.041(2) Uani 1 1 d . . .
N15 N 0.7703(4) 0.8019(3) 0.1113(2) 0.036(2) Uani 1 1 d . . .
N16 N 0.6856(4) 0.8823(3) 0.1240(2) 0.038(2) Uani 1 1 d . . .
N17 N 0.6858(4) 0.5838(3) 0.1319(2) 0.0346(19) Uani 1 1 d . . .
N18 N 0.5759(3) 0.5527(3) 0.17665(19) 0.0301(18) Uani 1 1 d . . .
N19 N 0.4085(4) 0.9008(3) 0.0427(2) 0.038(2) Uani 1 1 d . . .
N20 N 0.3960(4) 0.8451(3) -0.0271(2) 0.038(2) Uani 1 1 d . . .
N21 N 0.4302(4) 0.8155(3) 0.2122(2) 0.037(2) Uani 1 1 d . . .
N22 N 0.3775(4) 0.7180(3) 0.2223(2) 0.037(2) Uani 1 1 d . . .
N23 N 0.3074(3) 0.5852(3) 0.0820(2) 0.038(2) Uani 1 1 d . . .
N24 N 0.2956(4) 0.6353(3) 0.0105(2) 0.040(2) Uani 1 1 d . . .
C1 C 0.6473(4) 0.6597(3) 0.4675(2) 0.028(2) Uani 1 1 d . . .
C2 C 0.6270(4) 0.7067(3) 0.4630(3) 0.029(2) Uani 1 1 d . . .
H2 H 0.6208 0.7262 0.4845 0.035 Uiso 1 1 calc R . .
C3 C 0.6158(4) 0.7255(3) 0.4276(3) 0.029(2) Uani 1 1 d . . .
C4 C 0.6243(4) 0.6958(3) 0.3966(3) 0.033(2) Uani 1 1 d . . .
H4 H 0.6153 0.7079 0.3723 0.039 Uiso 1 1 calc R . .
C5 C 0.6456(4) 0.6494(3) 0.4002(3) 0.032(2) Uani 1 1 d . . .
C6 C 0.6570(4) 0.6319(3) 0.4364(2) 0.032(2) Uani 1 1 d . . .
H6 H 0.6719 0.6000 0.4394 0.038 Uiso 1 1 calc R . .
C7 C 0.6559(4) 0.6376(3) 0.5042(3) 0.028(2) Uani 1 1 d . . .
H7 H 0.6782 0.6079 0.5054 0.033 Uiso 1 1 calc R . .
C8 C 0.5917(4) 0.7748(3) 0.4239(3) 0.036(2) Uani 1 1 d . . .
H8 H 0.5894 0.7941 0.4458 0.043 Uiso 1 1 calc R . .
C9 C 0.6491(4) 0.6186(4) 0.3670(3) 0.037(2) Uani 1 1 d . . .
H9 H 0.6428 0.6321 0.3428 0.044 Uiso 1 1 calc R . .
C10 C 0.8444(5) 0.6969(4) 0.5507(3) 0.050(3) Uani 1 1 d . . .
C11 C 0.8797(5) 0.6578(3) 0.5366(3) 0.044(3) Uani 1 1 d . . .
H11 H 0.8625 0.6267 0.5397 0.053 Uiso 1 1 calc R . .
C12 C 0.9386(5) 0.6633(3) 0.5186(3) 0.041(3) Uani 1 1 d . . .
C13 C 0.9627(4) 0.7089(3) 0.5132(3) 0.048(3) Uani 1 1 d . . .
H13 H 1.0029 0.7129 0.5004 0.057 Uiso 1 1 calc R . .
C14 C 0.9293(4) 0.7492(4) 0.5260(3) 0.046(3) Uani 1 1 d . . .
C15 C 0.8708(5) 0.7419(4) 0.5452(3) 0.050(3) Uani 1 1 d . . .
H15 H 0.8481 0.7688 0.5548 0.060 Uiso 1 1 calc R . .
C16 C 0.7814(4) 0.6911(4) 0.5693(3) 0.039(3) Uani 1 1 d . . .
H16 H 0.7583 0.7190 0.5766 0.047 Uiso 1 1 calc R . .
C17 C 0.9760(5) 0.6219(3) 0.5066(3) 0.041(3) Uani 1 1 d . . .
H17 H 0.9571 0.5911 0.5091 0.049 Uiso 1 1 calc R . .
C18 C 0.9565(5) 0.7973(4) 0.5216(3) 0.046(3) Uani 1 1 d . . .
H18 H 0.9972 0.8004 0.5092 0.055 Uiso 1 1 calc R . .
C19 C 0.8480(5) 0.8830(4) 0.4176(3) 0.049(3) Uani 1 1 d . . .
C20 C 0.8950(5) 0.8654(4) 0.3922(3) 0.055(3) Uani 1 1 d . . .
H20 H 0.9391 0.8624 0.4001 0.066 Uiso 1 1 calc R . .
C21 C 0.8780(5) 0.8525(4) 0.3563(3) 0.055(3) Uani 1 1 d . . .
C22 C 0.8140(5) 0.8543(4) 0.3453(3) 0.058(3) Uani 1 1 d . . .
H22 H 0.8023 0.8441 0.3208 0.070 Uiso 1 1 calc R . .
C23 C 0.7662(5) 0.8708(4) 0.3695(3) 0.054(3) Uani 1 1 d . . .
C24 C 0.7837(5) 0.8856(4) 0.4060(3) 0.050(3) Uani 1 1 d . . .
H24 H 0.7513 0.8974 0.4227 0.060 Uiso 1 1 calc R . .
C25 C 0.8659(5) 0.8978(4) 0.4561(3) 0.048(3) Uani 1 1 d . . .
H25 H 0.8319 0.9078 0.4724 0.058 Uiso 1 1 calc R . .
C26 C 0.9272(5) 0.8344(4) 0.3292(4) 0.058(3) Uani 1 1 d . . .
H26 H 0.9715 0.8343 0.3369 0.069 Uiso 1 1 calc R . .
C27 C 0.6960(5) 0.8700(4) 0.3590(3) 0.054(3) Uani 1 1 d . . .
H27 H 0.6851 0.8632 0.3336 0.065 Uiso 1 1 calc R . .
C28 C 0.9304(5) 0.6505(4) 0.3131(3) 0.043(3) Uani 1 1 d . . .
C29 C 0.9815(5) 0.6464(4) 0.3389(3) 0.045(3) Uani 1 1 d . . .
H29 H 1.0166 0.6684 0.3382 0.053 Uiso 1 1 calc R . .
C30 C 0.9813(5) 0.6102(4) 0.3657(3) 0.042(3) Uani 1 1 d . . .
C31 C 0.9299(5) 0.5783(4) 0.3673(3) 0.043(3) Uani 1 1 d . . .
H31 H 0.9300 0.5539 0.3858 0.052 Uiso 1 1 calc R . .
C32 C 0.8784(5) 0.5814(4) 0.3423(3) 0.045(3) Uani 1 1 d . . .
C33 C 0.8800(5) 0.6179(4) 0.3151(3) 0.053(3) Uani 1 1 d . . .
H33 H 0.8452 0.6202 0.2976 0.063 Uiso 1 1 calc R . .
C34 C 1.0355(5) 0.6081(4) 0.3937(3) 0.041(3) Uani 1 1 d . . .
H34 H 1.0707 0.6299 0.3916 0.049 Uiso 1 1 calc R . .
C35 C 0.8222(6) 0.5496(4) 0.3451(3) 0.049(3) Uani 1 1 d . . .
H35 H 0.8231 0.5259 0.3642 0.059 Uiso 1 1 calc R . .
C36 C 0.9268(5) 0.6895(4) 0.2861(3) 0.045(3) Uani 1 1 d . . .
H36 H 0.8918 0.6899 0.2686 0.054 Uiso 1 1 calc R . .
C37 C 0.6441(4) 0.6271(3) 0.5691(2) 0.029(2) Uani 1 1 d . . .
H37 H 0.6613 0.5949 0.5622 0.035 Uiso 1 1 calc R . .
C38 C 0.6920(4) 0.6517(3) 0.5941(2) 0.034(2) Uani 1 1 d . . .
H38 H 0.6776 0.6854 0.5983 0.040 Uiso 1 1 calc R . .
C39 C 0.6974(5) 0.6260(4) 0.6321(3) 0.048(3) Uani 1 1 d . . .
H39A H 0.7167 0.5940 0.6282 0.057 Uiso 1 1 calc R . .
H39B H 0.7267 0.6443 0.6488 0.057 Uiso 1 1 calc R . .
C40 C 0.6310(5) 0.6209(4) 0.6506(3) 0.052(3) Uani 1 1 d . . .
H40A H 0.6356 0.6027 0.6743 0.062 Uiso 1 1 calc R . .
H40B H 0.6136 0.6528 0.6568 0.062 Uiso 1 1 calc R . .
C41 C 0.5840(5) 0.5956(4) 0.6250(3) 0.053(3) Uani 1 1 d . . .
H41A H 0.5405 0.5941 0.6370 0.063 Uiso 1 1 calc R . .
H41B H 0.5991 0.5625 0.6206 0.063 Uiso 1 1 calc R . .
C42 C 0.5788(5) 0.6217(4) 0.5877(3) 0.042(3) Uani 1 1 d . . .
H42A H 0.5492 0.6038 0.5708 0.050 Uiso 1 1 calc R . .
H42B H 0.5597 0.6536 0.5920 0.050 Uiso 1 1 calc R . .
C43 C 0.5466(4) 0.8401(3) 0.3936(3) 0.032(2) Uani 1 1 d . . .
H43 H 0.5486 0.8528 0.4198 0.039 Uiso 1 1 calc R . .
C44 C 0.5842(4) 0.8734(4) 0.3676(3) 0.040(3) Uani 1 1 d . . .
H44 H 0.5852 0.8593 0.3418 0.048 Uiso 1 1 calc R . .
C45 C 0.5525(5) 0.9223(3) 0.3656(3) 0.046(3) Uani 1 1 d . . .
H45A H 0.5556 0.9379 0.3905 0.055 Uiso 1 1 calc R . .
H45B H 0.5763 0.9423 0.3473 0.055 Uiso 1 1 calc R . .
C46 C 0.4818(5) 0.9189(4) 0.3542(3) 0.054(3) Uani 1 1 d . . .
H46A H 0.4788 0.9064 0.3282 0.065 Uiso 1 1 calc R . .
H46B H 0.4621 0.9512 0.3545 0.065 Uiso 1 1 calc R . .
C47 C 0.4437(5) 0.8863(4) 0.3806(3) 0.051(3) Uani 1 1 d . . .
H47A H 0.3981 0.8833 0.3719 0.061 Uiso 1 1 calc R . .
H47B H 0.4433 0.9001 0.4062 0.061 Uiso 1 1 calc R . .
C48 C 0.4762(5) 0.8372(4) 0.3813(3) 0.045(3) Uani 1 1 d . . .
H48A H 0.4521 0.8161 0.3987 0.054 Uiso 1 1 calc R . .
H48B H 0.4740 0.8229 0.3559 0.054 Uiso 1 1 calc R . .
C49 C 0.6566(5) 0.5457(3) 0.3358(2) 0.037(2) Uani 1 1 d . . .
H49 H 0.6502 0.5669 0.3135 0.045 Uiso 1 1 calc R . .
C50 C 0.7197(5) 0.5176(3) 0.3316(3) 0.039(3) Uani 1 1 d . . .
H50 H 0.7287 0.4994 0.3551 0.047 Uiso 1 1 calc R . .
C51 C 0.7154(5) 0.4828(4) 0.2977(3) 0.049(3) Uani 1 1 d . . .
H51A H 0.7122 0.5015 0.2741 0.059 Uiso 1 1 calc R . .
H51B H 0.7556 0.4634 0.2965 0.059 Uiso 1 1 calc R . .
C52 C 0.6570(6) 0.4502(4) 0.3008(3) 0.056(3) Uani 1 1 d . . .
H52A H 0.6634 0.4283 0.3223 0.067 Uiso 1 1 calc R . .
H52B H 0.6537 0.4307 0.2777 0.067 Uiso 1 1 calc R . .
C53 C 0.5933(6) 0.4780(4) 0.3063(3) 0.051(3) Uani 1 1 d . . .
H53A H 0.5836 0.4967 0.2833 0.061 Uiso 1 1 calc R . .
H53B H 0.5570 0.4554 0.3104 0.061 Uiso 1 1 calc R . .
C54 C 0.5986(5) 0.5118(4) 0.3399(3) 0.052(3) Uani 1 1 d . . .
H54A H 0.6037 0.4928 0.3632 0.062 Uiso 1 1 calc R . .
H54B H 0.5579 0.5306 0.3421 0.062 Uiso 1 1 calc R . .
C55 C 1.0693(4) 0.5810(3) 0.4857(3) 0.031(2) Uani 1 1 d . . .
H55 H 1.0404 0.5530 0.4910 0.038 Uiso 1 1 calc R . .
C56 C 1.0916(4) 0.5791(3) 0.4450(3) 0.034(2) Uani 1 1 d . . .
H56 H 1.1188 0.6079 0.4394 0.040 Uiso 1 1 calc R . .
C57 C 1.1327(5) 0.5340(4) 0.4387(3) 0.043(3) Uani 1 1 d . . .
H57A H 1.1053 0.5055 0.4431 0.051 Uiso 1 1 calc R . .
H57B H 1.1479 0.5332 0.4124 0.051 Uiso 1 1 calc R . .
C58 C 1.1909(5) 0.5328(4) 0.4647(3) 0.047(3) Uani 1 1 d . . .
H58A H 1.2201 0.5599 0.4591 0.056 Uiso 1 1 calc R . .
H58B H 1.2157 0.5029 0.4606 0.056 Uiso 1 1 calc R . .
C59 C 1.1689(5) 0.5354(4) 0.5056(3) 0.044(3) Uani 1 1 d . . .
H59A H 1.1431 0.5068 0.5119 0.052 Uiso 1 1 calc R . .
H59B H 1.2076 0.5362 0.5222 0.052 Uiso 1 1 calc R . .
C60 C 1.1281(5) 0.5798(3) 0.5120(3) 0.041(3) Uani 1 1 d . . .
H60A H 1.1552 0.6085 0.5077 0.049 Uiso 1 1 calc R . .
H60B H 1.1128 0.5804 0.5384 0.049 Uiso 1 1 calc R . .
C61 C 0.9675(4) 0.8783(3) 0.5302(3) 0.039(3) Uani 1 1 d . . .
H61 H 1.0105 0.8710 0.5183 0.047 Uiso 1 1 calc R . .
C62 C 0.9318(4) 0.9157(3) 0.5065(3) 0.037(3) Uani 1 1 d . . .
H62 H 0.8882 0.9222 0.5180 0.045 Uiso 1 1 calc R . .
C63 C 0.9713(5) 0.9617(3) 0.5064(3) 0.041(3) Uani 1 1 d . . .
H63A H 1.0145 0.9556 0.4949 0.049 Uiso 1 1 calc R . .
H63B H 0.9486 0.9859 0.4909 0.049 Uiso 1 1 calc R . .
C64 C 0.9802(5) 0.9805(3) 0.5460(3) 0.046(3) Uani 1 1 d . . .
H64A H 1.0059 1.0104 0.5452 0.055 Uiso 1 1 calc R . .
H64B H 0.9370 0.9879 0.5570 0.055 Uiso 1 1 calc R . .
C65 C 1.0149(5) 0.9441(3) 0.5703(3) 0.050(3) Uani 1 1 d . . .
H65A H 1.0169 0.9557 0.5966 0.060 Uiso 1 1 calc R . .
H65B H 1.0601 0.9397 0.5612 0.060 Uiso 1 1 calc R . .
C66 C 0.9786(5) 0.8966(4) 0.5689(3) 0.051(3) Uani 1 1 d . . .
H66A H 1.0038 0.8725 0.5832 0.061 Uiso 1 1 calc R . .
H66B H 0.9359 0.9004 0.5816 0.061 Uiso 1 1 calc R . .
C67 C 0.9673(6) 0.8083(4) 0.2716(3) 0.061(3) Uani 1 1 d . . .
H67 H 1.0098 0.8100 0.2854 0.073 Uiso 1 1 calc R . .
C68 C 0.9586(5) 0.7593(4) 0.2555(3) 0.047(3) Uani 1 1 d . . .
H68 H 0.9139 0.7564 0.2446 0.056 Uiso 1 1 calc R . .
C69 C 1.0100(6) 0.7496(5) 0.2243(3) 0.061(3) Uani 1 1 d . . .
H69A H 1.0539 0.7485 0.2358 0.074 Uiso 1 1 calc R . .
H69B H 1.0012 0.7181 0.2129 0.074 Uiso 1 1 calc R . .
C70 C 1.0093(6) 0.7874(5) 0.1937(3) 0.071(4) Uani 1 1 d . . .
H70A H 0.9672 0.7863 0.1802 0.085 Uiso 1 1 calc R . .
H70B H 1.0445 0.7807 0.1754 0.085 Uiso 1 1 calc R . .
C71 C 1.0193(7) 0.8378(5) 0.2108(3) 0.078(4) Uani 1 1 d . . .
H71A H 1.0628 0.8399 0.2227 0.094 Uiso 1 1 calc R . .
H71B H 1.0169 0.8621 0.1907 0.094 Uiso 1 1 calc R . .
C72 C 0.9656(6) 0.8474(4) 0.2404(3) 0.074(4) Uani 1 1 d . . .
H72A H 0.9223 0.8473 0.2281 0.088 Uiso 1 1 calc R . .
H72B H 0.9725 0.8791 0.2519 0.088 Uiso 1 1 calc R . .
C73 C 0.6886(4) 0.6713(3) 0.0356(3) 0.034(2) Uani 1 1 d . . .
C74 C 0.7107(4) 0.7189(3) 0.0406(3) 0.033(2) Uani 1 1 d . . .
H74 H 0.7144 0.7394 0.0194 0.039 Uiso 1 1 calc R . .
C75 C 0.7270(4) 0.7359(3) 0.0757(3) 0.032(2) Uani 1 1 d . . .
C76 C 0.7217(4) 0.7053(4) 0.1060(3) 0.035(2) Uani 1 1 d . . .
H76 H 0.7334 0.7167 0.1302 0.042 Uiso 1 1 calc R . .
C77 C 0.7006(4) 0.6597(3) 0.1026(3) 0.034(2) Uani 1 1 d . . .
C78 C 0.6836(4) 0.6429(3) 0.0669(3) 0.031(2) Uani 1 1 d . . .
H78 H 0.6683 0.6111 0.0642 0.037 Uiso 1 1 calc R . .
C79 C 0.6773(4) 0.6501(3) -0.0013(3) 0.034(2) Uani 1 1 d . . .
H79 H 0.6585 0.6191 -0.0017 0.041 Uiso 1 1 calc R . .
C80 C 0.7505(4) 0.7855(3) 0.0803(3) 0.036(2) Uani 1 1 d . . .
H80 H 0.7508 0.8058 0.0590 0.043 Uiso 1 1 calc R . .
C81 C 0.6997(4) 0.6271(4) 0.1351(3) 0.034(2) Uani 1 1 d . . .
H81 H 0.7099 0.6394 0.1592 0.041 Uiso 1 1 calc R . .
C82 C 0.5727(4) 0.8678(3) 0.1362(3) 0.035(2) Uani 1 1 d . . .
C83 C 0.5519(4) 0.8812(3) 0.1006(3) 0.035(2) Uani 1 1 d . . .
H83 H 0.5831 0.8925 0.0830 0.041 Uiso 1 1 calc R . .
C84 C 0.4867(5) 0.8785(3) 0.0898(3) 0.035(2) Uani 1 1 d . . .
C85 C 0.4416(5) 0.8613(3) 0.1167(3) 0.036(2) Uani 1 1 d . . .
H85 H 0.3968 0.8594 0.1102 0.043 Uiso 1 1 calc R . .
C86 C 0.4611(4) 0.8473(3) 0.1520(3) 0.032(2) Uani 1 1 d . . .
C87 C 0.5276(5) 0.8507(3) 0.1614(3) 0.040(3) Uani 1 1 d . . .
H87 H 0.5416 0.8409 0.1857 0.048 Uiso 1 1 calc R . .
C88 C 0.6414(5) 0.8691(4) 0.1465(3) 0.040(3) Uani 1 1 d . . .
H88 H 0.6536 0.8595 0.1711 0.048 Uiso 1 1 calc R . .
C89 C 0.4671(5) 0.8955(3) 0.0533(3) 0.034(2) Uani 1 1 d . . .
H89 H 0.5005 0.9033 0.0358 0.041 Uiso 1 1 calc R . .
C90 C 0.4139(5) 0.8300(3) 0.1801(3) 0.039(3) Uani 1 1 d . . .
H90 H 0.3690 0.8299 0.1736 0.046 Uiso 1 1 calc R . .
C91 C 0.4178(4) 0.6486(3) 0.1912(3) 0.037(2) Uani 1 1 d . . .
C92 C 0.3669(5) 0.6450(3) 0.1661(3) 0.041(3) Uani 1 1 d . . .
H92 H 0.3307 0.6658 0.1687 0.049 Uiso 1 1 calc R . .
C93 C 0.3668(5) 0.6116(4) 0.1369(3) 0.039(3) Uani 1 1 d . . .
C94 C 0.4201(4) 0.5811(3) 0.1334(3) 0.036(2) Uani 1 1 d . . .
H94 H 0.4213 0.5586 0.1134 0.044 Uiso 1 1 calc R . .
C95 C 0.4716(4) 0.5833(3) 0.1587(3) 0.038(2) Uani 1 1 d . . .
C96 C 0.4691(5) 0.6173(3) 0.1875(3) 0.041(3) Uani 1 1 d . . .
H96 H 0.5039 0.6187 0.2051 0.049 Uiso 1 1 calc R . .
C97 C 0.4212(5) 0.6859(4) 0.2202(3) 0.042(3) Uani 1 1 d . . .
H97 H 0.4563 0.6860 0.2376 0.050 Uiso 1 1 calc R . .
C98 C 0.3109(4) 0.6108(4) 0.1111(3) 0.041(3) Uani 1 1 d . . .
H98 H 0.2750 0.6309 0.1167 0.049 Uiso 1 1 calc R . .
C99 C 0.5293(5) 0.5525(3) 0.1537(3) 0.034(2) Uani 1 1 d . . .
H99 H 0.5313 0.5319 0.1325 0.040 Uiso 1 1 calc R . .
C100 C 0.3970(5) 0.7591(4) -0.0241(3) 0.046(3) Uani 1 1 d . . .
C101 C 0.4537(5) 0.7534(4) -0.0437(3) 0.049(3) Uani 1 1 d . . .
H101 H 0.4766 0.7807 -0.0525 0.059 Uiso 1 1 calc R . .
C102 C 0.4786(5) 0.7080(4) -0.0511(3) 0.046(3) Uani 1 1 d . . .
C103 C 0.4444(5) 0.6682(4) -0.0375(3) 0.048(3) Uani 1 1 d . . .
H103 H 0.4610 0.6370 -0.0418 0.058 Uiso 1 1 calc R . .
C104 C 0.3869(4) 0.6740(3) -0.0180(3) 0.039(3) Uani 1 1 d . . .
C105 C 0.3638(4) 0.7193(4) -0.0111(3) 0.046(3) Uani 1 1 d . . .
H105 H 0.3246 0.7233 0.0028 0.055 Uiso 1 1 calc R . .
C106 C 0.3697(5) 0.8068(4) -0.0165(3) 0.044(3) Uani 1 1 d . . .
H106 H 0.3301 0.8087 -0.0028 0.053 Uiso 1 1 calc R . .
C107 C 0.5426(5) 0.7021(4) -0.0698(3) 0.046(3) Uani 1 1 d . . .
H107 H 0.5647 0.7297 -0.0787 0.055 Uiso 1 1 calc R . .
C108 C 0.3508(5) 0.6320(4) -0.0060(3) 0.043(3) Uani 1 1 d . . .
H108 H 0.3687 0.6013 -0.0106 0.051 Uiso 1 1 calc R . .
C109 C 0.6812(5) 0.6388(4) -0.0652(3) 0.039(3) Uani 1 1 d . . .
H109 H 0.6649 0.6068 -0.0570 0.047 Uiso 1 1 calc R . .
C110 C 0.6324(5) 0.6610(4) -0.0924(2) 0.041(3) Uani 1 1 d . . .
H110 H 0.6463 0.6942 -0.0988 0.050 Uiso 1 1 calc R . .
C111 C 0.6269(6) 0.6310(4) -0.1284(3) 0.064(3) Uani 1 1 d . . .
H11A H 0.6075 0.5996 -0.1223 0.077 Uiso 1 1 calc R . .
H11B H 0.5978 0.6473 -0.1465 0.077 Uiso 1 1 calc R . .
C112 C 0.6936(7) 0.6237(5) -0.1462(3) 0.085(4) Uani 1 1 d . . .
H11C H 0.7106 0.6548 -0.1551 0.102 Uiso 1 1 calc R . .
H11D H 0.6892 0.6025 -0.1683 0.102 Uiso 1 1 calc R . .
C113 C 0.7423(7) 0.6018(5) -0.1186(4) 0.076(4) Uani 1 1 d . . .
H11E H 0.7280 0.5693 -0.1115 0.091 Uiso 1 1 calc R . .
H11F H 0.7857 0.5993 -0.1306 0.091 Uiso 1 1 calc R . .
C114 C 0.7467(5) 0.6331(4) -0.0837(3) 0.051(3) Uani 1 1 d . . .
H11G H 0.7776 0.6186 -0.0656 0.062 Uiso 1 1 calc R . .
H11H H 0.7638 0.6649 -0.0907 0.062 Uiso 1 1 calc R . .
C115 C 0.7945(5) 0.8509(3) 0.1115(3) 0.037(2) Uani 1 1 d . . .
H115 H 0.7922 0.8646 0.0856 0.044 Uiso 1 1 calc R . .
C116 C 0.7540(4) 0.8808(3) 0.1382(3) 0.038(2) Uani 1 1 d . . .
H116 H 0.7549 0.8664 0.1638 0.045 Uiso 1 1 calc R . .
C117 C 0.7797(5) 0.9310(4) 0.1397(3) 0.049(3) Uani 1 1 d . . .
H11I H 0.7533 0.9499 0.1577 0.058 Uiso 1 1 calc R . .
H11J H 0.7757 0.9460 0.1147 0.058 Uiso 1 1 calc R . .
C118 C 0.8523(5) 0.9315(4) 0.1522(3) 0.055(3) Uani 1 1 d . . .
H11K H 0.8691 0.9646 0.1518 0.066 Uiso 1 1 calc R . .
H11L H 0.8559 0.9194 0.1783 0.066 Uiso 1 1 calc R . .
C119 C 0.8930(5) 0.9005(4) 0.1261(3) 0.060(3) Uani 1 1 d . . .
H11M H 0.9386 0.8995 0.1352 0.072 Uiso 1 1 calc R . .
H11N H 0.8929 0.9144 0.1006 0.072 Uiso 1 1 calc R . .
C120 C 0.8652(4) 0.8496(4) 0.1248(3) 0.046(3) Uani 1 1 d . . .
H12A H 0.8914 0.8299 0.1074 0.055 Uiso 1 1 calc R . .
H12B H 0.8675 0.8351 0.1501 0.055 Uiso 1 1 calc R . .
C121 C 0.6926(4) 0.5534(3) 0.1649(2) 0.032(2) Uani 1 1 d . . .
H121 H 0.6980 0.5736 0.1879 0.038 Uiso 1 1 calc R . .
C122 C 0.6315(4) 0.5225(3) 0.1690(2) 0.028(2) Uani 1 1 d . . .
H122 H 0.6240 0.5043 0.1452 0.033 Uiso 1 1 calc R . .
C123 C 0.6414(5) 0.4875(3) 0.2017(2) 0.033(2) Uani 1 1 d . . .
H12C H 0.6446 0.5057 0.2254 0.039 Uiso 1 1 calc R . .
H12D H 0.6029 0.4663 0.2035 0.039 Uiso 1 1 calc R . .
C124 C 0.7024(5) 0.4573(3) 0.1969(3) 0.040(3) Uani 1 1 d . . .
H12E H 0.7083 0.4369 0.2193 0.048 Uiso 1 1 calc R . .
H12F H 0.6971 0.4362 0.1748 0.048 Uiso 1 1 calc R . .
C125 C 0.7625(4) 0.4881(3) 0.1916(3) 0.038(3) Uani 1 1 d . . .
H12G H 0.7712 0.5062 0.2149 0.045 Uiso 1 1 calc R . .
H12H H 0.8006 0.4675 0.1865 0.045 Uiso 1 1 calc R . .
C126 C 0.7530(4) 0.5221(3) 0.1596(3) 0.036(2) Uani 1 1 d . . .
H12I H 0.7486 0.5039 0.1359 0.043 Uiso 1 1 calc R . .
H12J H 0.7920 0.5428 0.1573 0.043 Uiso 1 1 calc R . .
C127 C 0.3980(4) 0.9223(3) 0.0055(3) 0.035(2) Uani 1 1 d . . .
H127 H 0.4412 0.9300 -0.0060 0.042 Uiso 1 1 calc R . .
C128 C 0.3605(4) 0.8891(3) -0.0204(3) 0.036(2) Uani 1 1 d . . .
H128 H 0.3178 0.8811 -0.0084 0.043 Uiso 1 1 calc R . .
C129 C 0.3473(5) 0.9136(3) -0.0573(3) 0.042(3) Uani 1 1 d . . .
H12K H 0.3227 0.8916 -0.0738 0.051 Uiso 1 1 calc R . .
H12L H 0.3894 0.9208 -0.0697 0.051 Uiso 1 1 calc R . .
C130 C 0.3091(5) 0.9594(3) -0.0526(3) 0.049(3) Uani 1 1 d . . .
H13A H 0.2653 0.9522 -0.0424 0.059 Uiso 1 1 calc R . .
H13B H 0.3036 0.9750 -0.0774 0.059 Uiso 1 1 calc R . .
C131 C 0.3452(5) 0.9926(3) -0.0260(3) 0.051(3) Uani 1 1 d . . .
H13C H 0.3870 1.0025 -0.0376 0.061 Uiso 1 1 calc R . .
H13D H 0.3188 1.0216 -0.0217 0.061 Uiso 1 1 calc R . .
C132 C 0.3587(5) 0.9688(3) 0.0109(3) 0.043(3) Uani 1 1 d . . .
H13E H 0.3169 0.9613 0.0235 0.052 Uiso 1 1 calc R . .
H13F H 0.3834 0.9908 0.0273 0.052 Uiso 1 1 calc R . .
C133 C 0.3784(5) 0.8037(4) 0.2391(3) 0.042(3) Uani 1 1 d . . .
H133 H 0.3352 0.8071 0.2264 0.051 Uiso 1 1 calc R . .
C134 C 0.3817(5) 0.8378(4) 0.2713(3) 0.047(3) Uani 1 1 d . . .
H13G H 0.3756 0.8706 0.2617 0.057 Uiso 1 1 calc R . .
H13H H 0.4254 0.8359 0.2829 0.057 Uiso 1 1 calc R . .
C135 C 0.3307(6) 0.8277(4) 0.3008(3) 0.058(3) Uani 1 1 d . . .
H13I H 0.3360 0.8503 0.3219 0.070 Uiso 1 1 calc R . .
H13J H 0.2868 0.8325 0.2899 0.070 Uiso 1 1 calc R . .
C136 C 0.3367(5) 0.7773(4) 0.3151(3) 0.046(3) Uani 1 1 d . . .
H13K H 0.3004 0.7706 0.3327 0.056 Uiso 1 1 calc R . .
H13L H 0.3781 0.7739 0.3291 0.056 Uiso 1 1 calc R . .
C137 C 0.3351(5) 0.7417(4) 0.2833(3) 0.046(3) Uani 1 1 d . . .
H13M H 0.2911 0.7418 0.2719 0.055 Uiso 1 1 calc R . .
H13N H 0.3431 0.7094 0.2936 0.055 Uiso 1 1 calc R . .
C138 C 0.3857(5) 0.7525(3) 0.2530(3) 0.039(3) Uani 1 1 d . . .
H138 H 0.4302 0.7485 0.2640 0.047 Uiso 1 1 calc R . .
C139 C 0.2459(4) 0.5881(4) 0.0606(3) 0.042(3) Uani 1 1 d . . .
H139 H 0.2221 0.6176 0.0683 0.050 Uiso 1 1 calc R . .
C140 C 0.2603(4) 0.5911(3) 0.0190(3) 0.039(3) Uani 1 1 d . . .
H140 H 0.2877 0.5632 0.0115 0.047 Uiso 1 1 calc R . .
C141 C 0.1980(4) 0.5909(3) -0.0039(3) 0.045(3) Uani 1 1 d . . .
H14A H 0.2090 0.5899 -0.0309 0.054 Uiso 1 1 calc R . .
H14B H 0.1736 0.6207 0.0010 0.054 Uiso 1 1 calc R . .
C142 C 0.1545(5) 0.5478(4) 0.0059(3) 0.049(3) Uani 1 1 d . . .
H14C H 0.1129 0.5502 -0.0080 0.059 Uiso 1 1 calc R . .
H14D H 0.1766 0.5181 -0.0020 0.059 Uiso 1 1 calc R . .
C143 C 0.1406(5) 0.5457(4) 0.0481(3) 0.053(3) Uani 1 1 d . . .
H14E H 0.1142 0.5738 0.0556 0.064 Uiso 1 1 calc R . .
H14F H 0.1152 0.5166 0.0540 0.064 Uiso 1 1 calc R . .
C144 C 0.2041(5) 0.5453(4) 0.0703(3) 0.043(3) Uani 1 1 d . . .
H14G H 0.1943 0.5455 0.0975 0.051 Uiso 1 1 calc R . .
H14H H 0.2285 0.5157 0.0646 0.051 Uiso 1 1 calc R . .
C145 C 0.7870(8) 0.7262(7) 0.3767(4) 0.097(5) Uani 1 1 d . . .
C146 C 0.7637(7) 0.7589(5) 0.4046(5) 0.086(4) Uani 1 1 d . . .
H146 H 0.7350 0.7840 0.3977 0.104 Uiso 1 1 calc R . .
C147 C 0.7842(6) 0.7536(6) 0.4433(4) 0.080(4) Uani 1 1 d . . .
C148 C 0.8239(7) 0.7155(6) 0.4520(4) 0.088(4) Uani 1 1 d . . .
H148 H 0.8351 0.7106 0.4776 0.105 Uiso 1 1 calc R . .
C149 C 0.8476(8) 0.6851(7) 0.4264(5) 0.103(5) Uani 1 1 d . . .
H149 H 0.8768 0.6605 0.4338 0.124 Uiso 1 1 calc R . .
C150 C 0.8296(8) 0.6896(6) 0.3899(6) 0.108(6) Uani 1 1 d . . .
H150 H 0.8462 0.6673 0.3723 0.129 Uiso 1 1 calc R . .
C151 C 0.7644(9) 0.7343(7) 0.3367(4) 0.121(6) Uani 1 1 d . . .
H15A H 0.7969 0.7533 0.3232 0.181 Uiso 1 1 calc R . .
H15B H 0.7226 0.7513 0.3369 0.181 Uiso 1 1 calc R . .
H15C H 0.7589 0.7034 0.3241 0.181 Uiso 1 1 calc R . .
C152 C 0.7580(7) 0.7888(5) 0.4729(4) 0.089(4) Uani 1 1 d . . .
H15D H 0.7286 0.8117 0.4608 0.134 Uiso 1 1 calc R . .
H15E H 0.7945 0.8060 0.4844 0.134 Uiso 1 1 calc R . .
H15F H 0.7342 0.7712 0.4923 0.134 Uiso 1 1 calc R . .
C153 C 0.5515(5) 0.7550(4) 0.0569(3) 0.054(3) Uani 1 1 d . . .
C154 C 0.5726(6) 0.7586(4) 0.0933(3) 0.058(3) Uani 1 1 d . . .
H154 H 0.6017 0.7836 0.0998 0.070 Uiso 1 1 calc R . .
C155 C 0.5526(6) 0.7266(4) 0.1210(3) 0.059(3) Uani 1 1 d . . .
C156 C 0.5105(6) 0.6889(5) 0.1100(4) 0.077(4) Uani 1 1 d . . .
H156 H 0.4967 0.6659 0.1279 0.092 Uiso 1 1 calc R . .
C157 C 0.4896(6) 0.6857(5) 0.0737(4) 0.081(4) Uani 1 1 d . . .
H157 H 0.4602 0.6611 0.0667 0.098 Uiso 1 1 calc R . .
C158 C 0.5104(6) 0.7172(5) 0.0473(4) 0.071(4) Uani 1 1 d . . .
H158 H 0.4968 0.7135 0.0220 0.085 Uiso 1 1 calc R . .
C159 C 0.5741(6) 0.7899(4) 0.0271(3) 0.070(4) Uani 1 1 d . . .
H15G H 0.6097 0.8094 0.0372 0.105 Uiso 1 1 calc R . .
H15H H 0.5377 0.8105 0.0198 0.105 Uiso 1 1 calc R . .
H15I H 0.5897 0.7722 0.0051 0.105 Uiso 1 1 calc R . .
C160 C 0.5768(6) 0.7297(5) 0.1608(3) 0.074(4) Uani 1 1 d . . .
H16A H 0.5417 0.7413 0.1771 0.111 Uiso 1 1 calc R . .
H16B H 0.6138 0.7518 0.1620 0.111 Uiso 1 1 calc R . .
H16C H 0.5908 0.6981 0.1693 0.111 Uiso 1 1 calc R . .
C161 C 0.6573(6) 0.4697(4) -0.0090(4) 0.060(3) Uani 1 1 d . . .
C162 C 0.6062(7) 0.5005(5) -0.0194(4) 0.074(4) Uani 1 1 d . . .
H162 H 0.5942 0.5033 -0.0451 0.088 Uiso 1 1 calc R . .
C163 C 0.5736(6) 0.5264(4) 0.0072(6) 0.074(4) Uani 1 1 d . . .
C164 C 0.5925(8) 0.5223(5) 0.0440(5) 0.081(4) Uani 1 1 d . . .
H164 H 0.5716 0.5406 0.0629 0.098 Uiso 1 1 calc R . .
C165 C 0.6413(8) 0.4917(6) 0.0531(4) 0.079(4) Uani 1 1 d . . .
H165 H 0.6538 0.4885 0.0787 0.095 Uiso 1 1 calc R . .
C166 C 0.6722(6) 0.4661(4) 0.0269(4) 0.059(3) Uani 1 1 d . . .
H166 H 0.7057 0.4447 0.0343 0.071 Uiso 1 1 calc R . .
C167 C 0.6914(7) 0.4392(6) -0.0384(4) 0.107(5) Uani 1 1 d . . .
H16D H 0.7184 0.4151 -0.0259 0.161 Uiso 1 1 calc R . .
H16E H 0.7191 0.4595 -0.0542 0.161 Uiso 1 1 calc R . .
H16F H 0.6587 0.4234 -0.0541 0.161 Uiso 1 1 calc R . .
C168 C 0.5204(8) 0.5581(6) -0.0046(7) 0.180(11) Uani 1 1 d . . .
H16G H 0.4800 0.5397 -0.0069 0.270 Uiso 1 1 calc R . .
H16H H 0.5313 0.5725 -0.0288 0.270 Uiso 1 1 calc R . .
H16I H 0.5145 0.5833 0.0142 0.270 Uiso 1 1 calc R . .
C169 C 0.1956(8) 0.7245(5) 0.1606(4) 0.080(4) Uani 1 1 d . . .
C170 C 0.2539(8) 0.7381(5) 0.1431(4) 0.084(4) Uani 1 1 d . . .
H170 H 0.2884 0.7509 0.1577 0.101 Uiso 1 1 calc R . .
C171 C 0.2620(11) 0.7327(5) 0.1025(5) 0.111(7) Uani 1 1 d . . .
C172 C 0.2116(16) 0.7135(6) 0.0831(7) 0.157(13) Uani 1 1 d . . .
H172 H 0.2157 0.7092 0.0568 0.188 Uiso 1 1 calc R . .
C173 C 0.1533(11) 0.6996(6) 0.1012(7) 0.117(8) Uani 1 1 d . . .
H173 H 0.1184 0.6864 0.0871 0.141 Uiso 1 1 calc R . .
C174 C 0.1472(7) 0.7055(5) 0.1396(5) 0.091(5) Uani 1 1 d . . .
H174 H 0.1080 0.6959 0.1516 0.109 Uiso 1 1 calc R . .
C175 C 0.1895(7) 0.7300(6) 0.2018(4) 0.112(6) Uani 1 1 d . . .
H17A H 0.1794 0.7633 0.2078 0.168 Uiso 1 1 calc R . .
H17B H 0.2306 0.7209 0.2139 0.168 Uiso 1 1 calc R . .
H17C H 0.1543 0.7095 0.2111 0.168 Uiso 1 1 calc R . .
C176 C 0.3317(10) 0.7464(6) 0.0866(5) 0.129(7) Uani 1 1 d . . .
H17D H 0.3645 0.7426 0.1064 0.194 Uiso 1 1 calc R . .
H17E H 0.3313 0.7797 0.0781 0.194 Uiso 1 1 calc R . .
H17F H 0.3425 0.7256 0.0654 0.194 Uiso 1 1 calc R . .
C177 C 0.0729(10) 0.7343(6) 0.4067(5) 0.110(7) Uani 1 1 d . . .
C178 C 0.0847(8) 0.7405(5) 0.3670(4) 0.083(4) Uani 1 1 d . . .
H178 H 0.0525 0.7546 0.3513 0.100 Uiso 1 1 calc R . .
C179 C 0.1437(7) 0.7257(5) 0.3521(4) 0.074(4) Uani 1 1 d . . .
C180 C 0.1911(7) 0.7051(5) 0.3736(5) 0.097(5) Uani 1 1 d . . .
H180 H 0.2309 0.6946 0.3627 0.116 Uiso 1 1 calc R . .
C181 C 0.1787(9) 0.6996(6) 0.4141(5) 0.098(6) Uani 1 1 d . . .
H181 H 0.2101 0.6861 0.4306 0.118 Uiso 1 1 calc R . .
C182 C 0.1218(14) 0.7143(6) 0.4260(5) 0.120(9) Uani 1 1 d . . .
H182 H 0.1141 0.7102 0.4522 0.144 Uiso 1 1 calc R . .
C183 C -0.0012(8) 0.7509(6) 0.4195(5) 0.120(6) Uani 1 1 d . . .
H18A H -0.0265 0.7594 0.3971 0.181 Uiso 1 1 calc R . .
H18B H 0.0017 0.7786 0.4362 0.181 Uiso 1 1 calc R . .
H18C H -0.0227 0.7246 0.4326 0.181 Uiso 1 1 calc R . .
C184 C 0.1522(6) 0.7324(5) 0.3091(3) 0.082(4) Uani 1 1 d . . .
H18D H 0.1858 0.7104 0.2999 0.124 Uiso 1 1 calc R . .
H18E H 0.1654 0.7653 0.3038 0.124 Uiso 1 1 calc R . .
H18F H 0.1108 0.7256 0.2964 0.124 Uiso 1 1 calc R . .
C185 C 0.7975(13) 0.7057(12) 0.2068(7) 0.161(12) Uani 1 1 d . . .
C186 C 0.8443(11) 0.7052(8) 0.1788(6) 0.105(6) Uani 1 1 d . . .
H186 H 0.8488 0.7344 0.1654 0.126 Uiso 1 1 calc R . .
C187 C 0.8852(13) 0.6693(9) 0.1673(7) 0.128(8) Uani 1 1 d . . .
C188 C 0.8757(17) 0.6284(10) 0.1872(9) 0.194(16) Uani 1 1 d . . .
H188 H 0.9018 0.6019 0.1801 0.232 Uiso 1 1 calc R . .
C189 C 0.833(3) 0.6210(12) 0.2165(10) 0.24(3) Uani 1 1 d . . .
H189 H 0.8300 0.5918 0.2300 0.287 Uiso 1 1 calc R . .
C190 C 0.7912(14) 0.6621(14) 0.2249(8) 0.208(19) Uani 1 1 d . . .
H190 H 0.7586 0.6589 0.2436 0.249 Uiso 1 1 calc R . .
C191 C 0.7578(13) 0.7579(14) 0.2195(9) 0.260(19) Uani 1 1 d . . .
H19A H 0.7898 0.7813 0.2283 0.391 Uiso 1 1 calc R . .
H19B H 0.7265 0.7511 0.2396 0.391 Uiso 1 1 calc R . .
H19C H 0.7346 0.7708 0.1977 0.391 Uiso 1 1 calc R . .
C192 C 0.9300(13) 0.6763(11) 0.1354(6) 0.228(17) Uani 1 1 d . . .
H19D H 0.9048 0.6836 0.1128 0.343 Uiso 1 1 calc R . .
H19E H 0.9553 0.6471 0.1314 0.343 Uiso 1 1 calc R . .
H19F H 0.9596 0.7028 0.1410 0.343 Uiso 1 1 calc R . .
C193 C 0.6605(9) 1.0308(7) 0.1545(5) 0.048(5) Uiso 0.50 1 d PD . .
C194 C 0.6798(10) 1.0465(7) 0.1897(5) 0.058(6) Uiso 0.50 1 d PD . .
H194 H 0.6581 1.0325 0.2105 0.069 Uiso 0.50 1 calc PR . .
C195 C 0.7262(12) 1.0796(9) 0.1979(5) 0.086(8) Uiso 0.50 1 d PD . .
C196 C 0.7579(12) 1.1005(9) 0.1676(6) 0.090(9) Uiso 0.50 1 d PD . .
H196 H 0.7897 1.1245 0.1722 0.108 Uiso 0.50 1 calc PR . .
C197 C 0.7446(11) 1.0875(8) 0.1320(6) 0.070(7) Uiso 0.50 1 d PD . .
H197 H 0.7692 1.1015 0.1122 0.084 Uiso 0.50 1 calc PR . .
C198 C 0.6959(9) 1.0544(7) 0.1228(5) 0.050(6) Uiso 0.50 1 d PD . .
H198 H 0.6858 1.0472 0.0974 0.060 Uiso 0.50 1 calc PR . .
C199 C 0.6104(10) 0.9976(8) 0.1469(6) 0.071(7) Uiso 0.50 1 d PD . .
H19G H 0.6282 0.9707 0.1327 0.107 Uiso 0.50 1 calc PR . .
H19H H 0.5761 1.0131 0.1321 0.107 Uiso 0.50 1 calc PR . .
H19I H 0.5919 0.9861 0.1706 0.107 Uiso 0.50 1 calc PR . .
C200 C 0.7420(14) 1.0952(10) 0.2378(6) 0.093(9) Uiso 0.50 1 d PD . .
H20A H 0.7670 1.0701 0.2504 0.139 Uiso 0.50 1 calc PR . .
H20B H 0.7014 1.1010 0.2515 0.139 Uiso 0.50 1 calc PR . .
H20C H 0.7678 1.1246 0.2371 0.139 Uiso 0.50 1 calc PR . .
C201 C 0.9652(15) 0.5076(10) 0.2393(7) 0.112(11) Uiso 0.50 1 d PD . .
C202 C 0.9992(16) 0.5491(10) 0.2513(7) 0.112(10) Uiso 0.50 1 d PD . .
C203 C 1.0355(17) 0.5785(11) 0.2282(8) 0.132(13) Uiso 0.50 1 d PD . .
C204 C 1.048(2) 0.5653(14) 0.1907(9) 0.177(18) Uiso 0.50 1 d PD . .
C205 C 1.024(2) 0.5234(15) 0.1778(10) 0.20(2) Uiso 0.50 1 d PD . .
C206 C 0.976(2) 0.4978(13) 0.1983(8) 0.158(16) Uiso 0.50 1 d PD . .
C207 C 0.9292(19) 0.4787(13) 0.2639(9) 0.086(13) Uiso 0.33 1 d PD . .
C208 C 1.078(2) 0.6173(15) 0.2454(12) 0.118(17) Uiso 0.33 1 d PD . .
C209 C 1.058(3) 0.504(2) 0.1380(15) 0.125(18) Uiso 0.33 1 d P . .
C210 C 0.6196(10) 0.9555(8) 0.2650(7) 0.077(8) Uiso 0.50 1 d PD A 1
C211 C 0.6611(11) 0.9810(9) 0.2905(8) 0.103(10) Uiso 0.50 1 d PD A 1
C212 C 0.7266(11) 0.9712(9) 0.2954(7) 0.095(9) Uiso 0.50 1 d PD A 1
C213 C 0.7546(11) 0.9373(9) 0.2717(7) 0.082(8) Uiso 0.50 1 d PD A 1
C214 C 0.7187(10) 0.9066(10) 0.2514(7) 0.062(7) Uiso 0.50 1 d PD A 1
C215 C 0.6488(11) 0.9094(9) 0.2511(9) 0.093(10) Uiso 0.50 1 d PD A 1
C216 C 0.5542(10) 0.9712(8) 0.2616(7) 0.125(8) Uiso 0.75 1 d PD . .
C217 C 0.7711(14) 1.0004(11) 0.3220(9) 0.119(11) Uiso 0.50 1 d PD A 1
C218 C 0.6179(13) 0.8366(9) 0.2555(10) 0.117(11) Uiso 0.50 1 d PD A 2
C219 C 0.6861(14) 0.8393(11) 0.2498(13) 0.170(17) Uiso 0.50 1 d PD A 2
C220 C 0.7198(12) 0.8816(11) 0.2498(10) 0.095(11) Uiso 0.50 1 d PD A 2
C221 C 0.6862(16) 0.9250(10) 0.2508(12) 0.137(15) Uiso 0.50 1 d PD A 2
C222 C 0.6211(15) 0.9260(10) 0.2527(13) 0.138(15) Uiso 0.50 1 d PD A 2
C223 C 0.5843(13) 0.8836(10) 0.2567(9) 0.109(11) Uiso 0.50 1 d PD A 2
C224 C 0.5887(17) 0.7934(10) 0.2676(11) 0.137(14) Uiso 0.50 1 d PD A 2
C225 C 0.7938(16) 0.882(2) 0.254(4) 0.28(7) Uiso 0.25 1 d PD A 2
C226 C 0.5652(10) 0.6443(8) 0.2771(6) 0.051(6) Uiso 0.50 1 d PD B 1
C227 C 0.5371(10) 0.6763(8) 0.3042(6) 0.077(8) Uiso 0.50 1 d PD B 1
C228 C 0.4824(8) 0.6671(5) 0.3264(4) 0.111(5) Uiso 0.50 1 d PD B 1
C229 C 0.4531(11) 0.6225(7) 0.3247(6) 0.062(6) Uiso 0.50 1 d PD B 1
C230 C 0.4749(15) 0.5901(9) 0.3000(9) 0.119(12) Uiso 0.50 1 d PD B 1
C231 C 0.5297(12) 0.5975(8) 0.2771(7) 0.081(9) Uiso 0.50 1 d PD B 1
C232 C 0.6194(12) 0.6504(10) 0.2540(8) 0.095(9) Uiso 0.50 1 d PD B 1
C233 C 0.4614(18) 0.7028(11) 0.3561(9) 0.129(13) Uiso 0.50 1 d PD B 1
C234 C 0.5666(11) 0.7107(8) 0.2906(6) 0.076(7) Uiso 0.50 1 d PD C 3
C235 C 0.5171(10) 0.7065(6) 0.3175(6) 0.053(6) Uiso 0.50 1 d PD C 3
C236 C 0.4824(8) 0.6671(5) 0.3264(4) 0.111(5) Uiso 0.50 1 d PD C 3
C237 C 0.4912(15) 0.6254(8) 0.3062(9) 0.118(12) Uiso 0.50 1 d PD C 3
C238 C 0.5396(12) 0.6246(8) 0.2820(6) 0.053(6) Uiso 0.50 1 d PD C 3
C239 C 0.577(2) 0.6653(10) 0.2689(11) 0.17(2) Uiso 0.50 1 d PD C 3
C240 C 0.590(2) 0.7568(10) 0.2825(11) 0.159(16) Uiso 0.50 1 d PD C 3
C241 C 0.427(2) 0.6691(17) 0.3552(14) 0.22(3) Uiso 0.50 1 d PD C 3
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
C7 N1 C37 117.3(8) . .
C16 N2 C38 117.1(8) . .
C8 N3 C43 117.1(8) . .
C27 N4 C44 118.2(8) . .
C9 N5 C49 117.4(8) . .
C35 N6 C50 118.1(8) . .
C17 N7 C55 117.5(8) . .
C34 N8 C56 116.8(8) . .
C18 N9 C61 116.3(8) . .
C25 N10 C62 116.9(8) . .
C26 N11 C67 119.3(10) . .
C36 N12 C68 117.2(9) . .
C79 N13 C109 116.3(8) . .
C107 N14 C110 117.3(9) . .
C80 N15 C115 117.2(8) . .
C88 N16 C116 116.9(8) . .
C81 N17 C121 118.3(8) . .
C99 N18 C122 118.2(7) . .
C89 N19 C127 117.1(8) . .
C106 N20 C128 117.4(8) . .
C90 N21 C133 118.2(8) . .
C97 N22 C138 115.4(8) . .
C98 N23 C139 116.2(8) . .
C108 N24 C140 118.0(8) . .
C6 C1 C2 119.2(8) . .
C6 C1 C7 117.8(8) . .
C2 C1 C7 122.9(8) . .
C3 C2 C1 121.1(8) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 118.1(8) . .
C2 C3 C8 119.7(8) . .
C4 C3 C8 122.1(8) . .
C5 C4 C3 122.0(8) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 118.1(8) . .
C4 C5 C9 119.7(9) . .
C6 C5 C9 121.8(9) . .
C1 C6 C5 121.4(9) . .
C1 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
N1 C7 C1 124.1(8) . .
N1 C7 H7 117.9 . .
C1 C7 H7 117.9 . .
N3 C8 C3 122.8(9) . .
N3 C8 H8 118.6 . .
C3 C8 H8 118.6 . .
N5 C9 C5 121.2(9) . .
N5 C9 H9 119.4 . .
C5 C9 H9 119.4 . .
C15 C10 C11 117.3(10) . .
C15 C10 C16 120.6(9) . .
C11 C10 C16 122.1(10) . .
C12 C11 C10 122.1(9) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C13 118.7(9) . .
C11 C12 C17 120.7(9) . .
C13 C12 C17 120.6(9) . .
C12 C13 C14 121.7(9) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 117.6(9) . .
C15 C14 C18 120.9(9) . .
C13 C14 C18 121.4(9) . .
C10 C15 C14 122.5(10) . .
C10 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N2 C16 C10 123.5(9) . .
N2 C16 H16 118.2 . .
C10 C16 H16 118.2 . .
N7 C17 C12 122.3(9) . .
N7 C17 H17 118.9 . .
C12 C17 H17 118.9 . .
N9 C18 C14 124.2(9) . .
N9 C18 H18 117.9 . .
C14 C18 H18 117.9 . .
C24 C19 C20 118.7(10) . .
C24 C19 C25 119.8(10) . .
C20 C19 C25 121.5(9) . .
C21 C20 C19 121.0(10) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C22 C21 C20 119.8(10) . .
C22 C21 C26 118.6(11) . .
C20 C21 C26 121.5(10) . .
C21 C22 C23 121.1(10) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C24 119.3(10) . .
C22 C23 C27 121.7(10) . .
C24 C23 C27 118.8(10) . .
C19 C24 C23 120.0(10) . .
C19 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
N10 C25 C19 124.1(10) . .
N10 C25 H25 117.9 . .
C19 C25 H25 117.9 . .
N11 C26 C21 124.5(11) . .
N11 C26 H26 117.7 . .
C21 C26 H26 117.7 . .
N4 C27 C23 124.1(10) . .
N4 C27 H27 117.9 . .
C23 C27 H27 117.9 . .
C33 C28 C29 118.1(10) . .
C33 C28 C36 119.5(9) . .
C29 C28 C36 122.3(10) . .
C30 C29 C28 120.6(9) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 120.0(9) . .
C31 C30 C34 120.9(9) . .
C29 C30 C34 119.0(9) . .
C32 C31 C30 121.0(9) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 118.0(10) . .
C31 C32 C35 121.3(10) . .
C33 C32 C35 120.6(9) . .
C28 C33 C32 122.3(10) . .
C28 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
N8 C34 C30 121.8(9) . .
N8 C34 H34 119.1 . .
C30 C34 H34 119.1 . .
N6 C35 C32 125.0(10) . .
N6 C35 H35 117.5 . .
C32 C35 H35 117.5 . .
N12 C36 C28 122.7(9) . .
N12 C36 H36 118.6 . .
C28 C36 H36 118.6 . .
N1 C37 C38 109.0(7) . .
N1 C37 C42 108.2(7) . .
C38 C37 C42 111.7(8) . .
N1 C37 H37 109.3 . .
C38 C37 H37 109.3 . .
C42 C37 H37 109.3 . .
N2 C38 C37 109.4(7) . .
N2 C38 C39 108.6(7) . .
C37 C38 C39 110.8(8) . .
N2 C38 H38 109.3 . .
C37 C38 H38 109.3 . .
C39 C38 H38 109.3 . .
C40 C39 C38 111.2(8) . .
C40 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
C40 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 110.9(8) . .
C41 C40 H40A 109.5 . .
C39 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 108.0 . .
C40 C41 C42 110.2(9) . .
C40 C41 H41A 109.6 . .
C42 C41 H41A 109.6 . .
C40 C41 H41B 109.6 . .
C42 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
C37 C42 C41 111.9(8) . .
C37 C42 H42A 109.2 . .
C41 C42 H42A 109.2 . .
C37 C42 H42B 109.2 . .
C41 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
N3 C43 C48 108.3(8) . .
N3 C43 C44 111.0(8) . .
C48 C43 C44 110.0(8) . .
N3 C43 H43 109.2 . .
C48 C43 H43 109.2 . .
C44 C43 H43 109.2 . .
N4 C44 C45 110.0(8) . .
N4 C44 C43 108.9(7) . .
C45 C44 C43 111.3(8) . .
N4 C44 H44 108.9 . .
C45 C44 H44 108.9 . .
C43 C44 H44 108.9 . .
C46 C45 C44 111.7(9) . .
C46 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
C45 C46 C47 111.2(9) . .
C45 C46 H46A 109.4 . .
C47 C46 H46A 109.4 . .
C45 C46 H46B 109.4 . .
C47 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C46 C47 C48 109.0(9) . .
C46 C47 H47A 109.9 . .
C48 C47 H47A 109.9 . .
C46 C47 H47B 109.9 . .
C48 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
C43 C48 C47 111.8(8) . .
C43 C48 H48A 109.3 . .
C47 C48 H48A 109.3 . .
C43 C48 H48B 109.3 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 107.9 . .
N5 C49 C50 108.8(7) . .
N5 C49 C54 107.6(8) . .
C50 C49 C54 110.4(8) . .
N5 C49 H49 110.0 . .
C50 C49 H49 110.0 . .
C54 C49 H49 110.0 . .
N6 C50 C49 108.6(8) . .
N6 C50 C51 107.8(8) . .
C49 C50 C51 110.6(7) . .
N6 C50 H50 109.9 . .
C49 C50 H50 109.9 . .
C51 C50 H50 109.9 . .
C52 C51 C50 111.6(9) . .
C52 C51 H51A 109.3 . .
C50 C51 H51A 109.3 . .
C52 C51 H51B 109.3 . .
C50 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
C51 C52 C53 112.1(8) . .
C51 C52 H52A 109.2 . .
C53 C52 H52A 109.2 . .
C51 C52 H52B 109.2 . .
C53 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
C54 C53 C52 110.7(9) . .
C54 C53 H53A 109.5 . .
C52 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 108.1 . .
C53 C54 C49 111.3(8) . .
C53 C54 H54A 109.4 . .
C49 C54 H54A 109.4 . .
C53 C54 H54B 109.4 . .
C49 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
N7 C55 C56 110.3(7) . .
N7 C55 C60 107.9(7) . .
C56 C55 C60 110.2(7) . .
N7 C55 H55 109.5 . .
C56 C55 H55 109.5 . .
C60 C55 H55 109.5 . .
N8 C56 C55 110.4(7) . .
N8 C56 C57 109.4(8) . .
C55 C56 C57 109.4(7) . .
N8 C56 H56 109.2 . .
C55 C56 H56 109.2 . .
C57 C56 H56 109.2 . .
C58 C57 C56 111.4(8) . .
C58 C57 H57A 109.4 . .
C56 C57 H57A 109.4 . .
C58 C57 H57B 109.4 . .
C56 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C57 C58 C59 110.4(8) . .
C57 C58 H58A 109.6 . .
C59 C58 H58A 109.6 . .
C57 C58 H58B 109.6 . .
C59 C58 H58B 109.6 . .
H58A C58 H58B 108.1 . .
C60 C59 C58 110.3(8) . .
C60 C59 H59A 109.6 . .
C58 C59 H59A 109.6 . .
C60 C59 H59B 109.6 . .
C58 C59 H59B 109.6 . .
H59A C59 H59B 108.1 . .
C59 C60 C55 111.2(8) . .
C59 C60 H60A 109.4 . .
C55 C60 H60A 109.4 . .
C59 C60 H60B 109.4 . .
C55 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
N9 C61 C66 107.9(8) . .
N9 C61 C62 111.1(8) . .
C66 C61 C62 110.4(8) . .
N9 C61 H61 109.1 . .
C66 C61 H61 109.1 . .
C62 C61 H61 109.1 . .
N10 C62 C63 110.8(8) . .
N10 C62 C61 109.9(8) . .
C63 C62 C61 109.1(8) . .
N10 C62 H62 109.0 . .
C63 C62 H62 109.0 . .
C61 C62 H62 109.0 . .
C64 C63 C62 110.9(8) . .
C64 C63 H63A 109.5 . .
C62 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 108.1 . .
C65 C64 C63 110.7(8) . .
C65 C64 H64A 109.5 . .
C63 C64 H64A 109.5 . .
C65 C64 H64B 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
C64 C65 C66 109.8(8) . .
C64 C65 H65A 109.7 . .
C66 C65 H65A 109.7 . .
C64 C65 H65B 109.7 . .
C66 C65 H65B 109.7 . .
H65A C65 H65B 108.2 . .
C61 C66 C65 113.9(9) . .
C61 C66 H66A 108.8 . .
C65 C66 H66A 108.8 . .
C61 C66 H66B 108.8 . .
C65 C66 H66B 108.8 . .
H66A C66 H66B 107.7 . .
N11 C67 C68 110.3(9) . .
N11 C67 C72 106.1(9) . .
C68 C67 C72 111.7(10) . .
N11 C67 H67 109.6 . .
C68 C67 H67 109.6 . .
C72 C67 H67 109.6 . .
N12 C68 C67 111.0(8) . .
N12 C68 C69 107.4(8) . .
C67 C68 C69 110.5(9) . .
N12 C68 H68 109.3 . .
C67 C68 H68 109.3 . .
C69 C68 H68 109.3 . .
C70 C69 C68 112.7(9) . .
C70 C69 H69A 109.1 . .
C68 C69 H69A 109.1 . .
C70 C69 H69B 109.1 . .
C68 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
C69 C70 C71 110.7(10) . .
C69 C70 H70A 109.5 . .
C71 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 109.3(11) . .
C72 C71 H71A 109.8 . .
C70 C71 H71A 109.8 . .
C72 C71 H71B 109.8 . .
C70 C71 H71B 109.8 . .
H71A C71 H71B 108.3 . .
C71 C72 C67 110.3(10) . .
C71 C72 H72A 109.6 . .
C67 C72 H72A 109.6 . .
C71 C72 H72B 109.6 . .
C67 C72 H72B 109.6 . .
H72A C72 H72B 108.1 . .
C78 C73 C74 117.9(9) . .
C78 C73 C79 118.7(9) . .
C74 C73 C79 123.1(9) . .
C75 C74 C73 121.0(9) . .
C75 C74 H74 119.5 . .
C73 C74 H74 119.5 . .
C74 C75 C76 118.4(9) . .
C74 C75 C80 120.2(9) . .
C76 C75 C80 121.3(9) . .
C77 C76 C75 122.7(9) . .
C77 C76 H76 118.6 . .
C75 C76 H76 118.6 . .
C76 C77 C78 118.5(9) . .
C76 C77 C81 121.3(9) . .
C78 C77 C81 120.1(9) . .
C73 C78 C77 121.5(9) . .
C73 C78 H78 119.3 . .
C77 C78 H78 119.3 . .
N13 C79 C73 126.4(9) . .
N13 C79 H79 116.8 . .
C73 C79 H79 116.8 . .
N15 C80 C75 123.0(9) . .
N15 C80 H80 118.5 . .
C75 C80 H80 118.5 . .
N17 C81 C77 122.3(9) . .
N17 C81 H81 118.8 . .
C77 C81 H81 118.8 . .
C87 C82 C83 118.8(9) . .
C87 C82 C88 119.7(9) . .
C83 C82 C88 121.4(9) . .
C82 C83 C84 122.2(9) . .
C82 C83 H83 118.9 . .
C84 C83 H83 118.9 . .
C83 C84 C85 117.3(9) . .
C83 C84 C89 119.9(9) . .
C85 C84 C89 122.6(9) . .
C86 C85 C84 121.7(9) . .
C86 C85 H85 119.2 . .
C84 C85 H85 119.2 . .
C85 C86 C87 118.6(9) . .
C85 C86 C90 121.5(8) . .
C87 C86 C90 119.9(9) . .
C82 C87 C86 121.4(9) . .
C82 C87 H87 119.3 . .
C86 C87 H87 119.3 . .
N16 C88 C82 122.8(9) . .
N16 C88 H88 118.6 . .
C82 C88 H88 118.6 . .
N19 C89 C84 124.9(9) . .
N19 C89 H89 117.6 . .
C84 C89 H89 117.6 . .
N21 C90 C86 123.2(9) . .
N21 C90 H90 118.4 . .
C86 C90 H90 118.4 . .
C96 C91 C92 118.0(9) . .
C96 C91 C97 119.0(8) . .
C92 C91 C97 122.9(9) . .
C91 C92 C93 122.2(9) . .
C91 C92 H92 118.9 . .
C93 C92 H92 118.9 . .
C94 C93 C92 118.4(8) . .
C94 C93 C98 123.1(9) . .
C92 C93 C98 118.5(9) . .
C95 C94 C93 120.7(9) . .
C95 C94 H94 119.7 . .
C93 C94 H94 119.7 . .
C94 C95 C96 118.6(9) . .
C94 C95 C99 120.3(8) . .
C96 C95 C99 121.0(8) . .
C91 C96 C95 122.0(9) . .
C91 C96 H96 119.0 . .
C95 C96 H96 119.0 . .
N22 C97 C91 120.8(9) . .
N22 C97 H97 119.6 . .
C91 C97 H97 119.6 . .
N23 C98 C93 124.5(9) . .
N23 C98 H98 117.7 . .
C93 C98 H98 117.7 . .
N18 C99 C95 121.9(8) . .
N18 C99 H99 119.1 . .
C95 C99 H99 119.1 . .
C101 C100 C105 119.6(10) . .
C101 C100 C106 121.6(10) . .
C105 C100 C106 118.9(9) . .
C100 C101 C102 121.0(10) . .
C100 C101 H101 119.5 . .
C102 C101 H101 119.5 . .
C101 C102 C103 118.5(10) . .
C101 C102 C107 120.6(10) . .
C103 C102 C107 120.7(10) . .
C104 C103 C102 120.5(10) . .
C104 C103 H103 119.7 . .
C102 C103 H103 119.7 . .
C103 C104 C105 119.6(9) . .
C103 C104 C108 119.2(9) . .
C105 C104 C108 121.2(9) . .
C104 C105 C100 120.9(10) . .
C104 C105 H105 119.6 . .
C100 C105 H105 119.6 . .
N20 C106 C100 123.7(9) . .
N20 C106 H106 118.1 . .
C100 C106 H106 118.1 . .
N14 C107 C102 122.3(10) . .
N14 C107 H107 118.8 . .
C102 C107 H107 118.8 . .
N24 C108 C104 121.7(9) . .
N24 C108 H108 119.1 . .
C104 C108 H108 119.1 . .
N13 C109 C114 107.6(8) . .
N13 C109 C110 110.7(8) . .
C114 C109 C110 110.5(8) . .
N13 C109 H109 109.3 . .
C114 C109 H109 109.3 . .
C110 C109 H109 109.3 . .
N14 C110 C109 108.6(7) . .
N14 C110 C111 108.2(8) . .
C109 C110 C111 110.7(8) . .
N14 C110 H110 109.8 . .
C109 C110 H110 109.8 . .
C111 C110 H110 109.8 . .
C112 C111 C110 110.9(10) . .
C112 C111 H11A 109.5 . .
C110 C111 H11A 109.5 . .
C112 C111 H11B 109.5 . .
C110 C111 H11B 109.5 . .
H11A C111 H11B 108.1 . .
C111 C112 C113 111.9(10) . .
C111 C112 H11C 109.2 . .
C113 C112 H11C 109.2 . .
C111 C112 H11D 109.2 . .
C113 C112 H11D 109.2 . .
H11C C112 H11D 107.9 . .
C114 C113 C112 109.4(10) . .
C114 C113 H11E 109.8 . .
C112 C113 H11E 109.8 . .
C114 C113 H11F 109.8 . .
C112 C113 H11F 109.8 . .
H11E C113 H11F 108.2 . .
C109 C114 C113 111.4(9) . .
C109 C114 H11G 109.3 . .
C113 C114 H11G 109.3 . .
C109 C114 H11H 109.3 . .
C113 C114 H11H 109.3 . .
H11G C114 H11H 108.0 . .
N15 C115 C116 109.7(8) . .
N15 C115 C120 107.7(8) . .
C116 C115 C120 109.9(8) . .
N15 C115 H115 109.8 . .
C116 C115 H115 109.8 . .
C120 C115 H115 109.8 . .
N16 C116 C117 108.4(8) . .
N16 C116 C115 108.7(7) . .
C117 C116 C115 110.5(8) . .
N16 C116 H116 109.7 . .
C117 C116 H116 109.7 . .
C115 C116 H116 109.7 . .
C116 C117 C118 110.7(8) . .
C116 C117 H11I 109.5 . .
C118 C117 H11I 109.5 . .
C116 C117 H11J 109.5 . .
C118 C117 H11J 109.5 . .
H11I C117 H11J 108.1 . .
C119 C118 C117 110.2(9) . .
C119 C118 H11K 109.6 . .
C117 C118 H11K 109.6 . .
C119 C118 H11L 109.6 . .
C117 C118 H11L 109.6 . .
H11K C118 H11L 108.1 . .
C118 C119 C120 110.2(9) . .
C118 C119 H11M 109.6 . .
C120 C119 H11M 109.6 . .
C118 C119 H11N 109.6 . .
C120 C119 H11N 109.6 . .
H11M C119 H11N 108.1 . .
C115 C120 C119 110.0(8) . .
C115 C120 H12A 109.7 . .
C119 C120 H12A 109.7 . .
C115 C120 H12B 109.7 . .
C119 C120 H12B 109.7 . .
H12A C120 H12B 108.2 . .
N17 C121 C122 109.2(7) . .
N17 C121 C126 108.1(7) . .
C122 C121 C126 110.5(7) . .
N17 C121 H121 109.7 . .
C122 C121 H121 109.7 . .
C126 C121 H121 109.7 . .
N18 C122 C121 109.3(7) . .
N18 C122 C123 109.5(7) . .
C121 C122 C123 109.0(7) . .
N18 C122 H122 109.7 . .
C121 C122 H122 109.7 . .
C123 C122 H122 109.7 . .
C124 C123 C122 112.2(7) . .
C124 C123 H12C 109.2 . .
C122 C123 H12C 109.2 . .
C124 C123 H12D 109.2 . .
C122 C123 H12D 109.2 . .
H12C C123 H12D 107.9 . .
C125 C124 C123 111.5(8) . .
C125 C124 H12E 109.3 . .
C123 C124 H12E 109.3 . .
C125 C124 H12F 109.3 . .
C123 C124 H12F 109.3 . .
H12E C124 H12F 108.0 . .
C126 C125 C124 110.6(7) . .
C126 C125 H12G 109.5 . .
C124 C125 H12G 109.5 . .
C126 C125 H12H 109.5 . .
C124 C125 H12H 109.5 . .
H12G C125 H12H 108.1 . .
C125 C126 C121 112.0(7) . .
C125 C126 H12I 109.2 . .
C121 C126 H12I 109.2 . .
C125 C126 H12J 109.2 . .
C121 C126 H12J 109.2 . .
H12I C126 H12J 107.9 . .
N19 C127 C128 111.9(7) . .
N19 C127 C132 108.1(8) . .
C128 C127 C132 109.0(7) . .
N19 C127 H127 109.3 . .
C128 C127 H127 109.3 . .
C132 C127 H127 109.3 . .
N20 C128 C129 109.6(8) . .
N20 C128 C127 111.4(7) . .
C129 C128 C127 110.0(7) . .
N20 C128 H128 108.6 . .
C129 C128 H128 108.6 . .
C127 C128 H128 108.6 . .
C128 C129 C130 112.6(8) . .
C128 C129 H12K 109.1 . .
C130 C129 H12K 109.1 . .
C128 C129 H12L 109.1 . .
C130 C129 H12L 109.1 . .
H12K C129 H12L 107.8 . .
C129 C130 C131 109.5(8) . .
C129 C130 H13A 109.8 . .
C131 C130 H13A 109.8 . .
C129 C130 H13B 109.8 . .
C131 C130 H13B 109.8 . .
H13A C130 H13B 108.2 . .
C132 C131 C130 111.3(8) . .
C132 C131 H13C 109.4 . .
C130 C131 H13C 109.4 . .
C132 C131 H13D 109.4 . .
C130 C131 H13D 109.4 . .
H13C C131 H13D 108.0 . .
C131 C132 C127 111.4(8) . .
C131 C132 H13E 109.4 . .
C127 C132 H13E 109.4 . .
C131 C132 H13F 109.4 . .
C127 C132 H13F 109.4 . .
H13E C132 H13F 108.0 . .
N21 C133 C134 108.8(8) . .
N21 C133 C138 110.7(8) . .
C134 C133 C138 110.4(8) . .
N21 C133 H133 108.9 . .
C134 C133 H133 108.9 . .
C138 C133 H133 108.9 . .
C133 C134 C135 112.5(9) . .
C133 C134 H13G 109.1 . .
C135 C134 H13G 109.1 . .
C133 C134 H13H 109.1 . .
C135 C134 H13H 109.1 . .
H13G C134 H13H 107.8 . .
C136 C135 C134 110.8(9) . .
C136 C135 H13I 109.5 . .
C134 C135 H13I 109.5 . .
C136 C135 H13J 109.5 . .
C134 C135 H13J 109.5 . .
H13I C135 H13J 108.1 . .
C135 C136 C137 111.4(8) . .
C135 C136 H13K 109.3 . .
C137 C136 H13K 109.3 . .
C135 C136 H13L 109.3 . .
C137 C136 H13L 109.3 . .
H13K C136 H13L 108.0 . .
C136 C137 C138 112.5(8) . .
C136 C137 H13M 109.1 . .
C138 C137 H13M 109.1 . .
C136 C137 H13N 109.1 . .
C138 C137 H13N 109.1 . .
H13M C137 H13N 107.8 . .
N22 C138 C133 111.5(7) . .
N22 C138 C137 108.5(8) . .
C133 C138 C137 110.4(8) . .
N22 C138 H138 108.8 . .
C133 C138 H138 108.8 . .
C137 C138 H138 108.8 . .
N23 C139 C144 108.8(8) . .
N23 C139 C140 110.0(8) . .
C144 C139 C140 112.2(8) . .
N23 C139 H139 108.6 . .
C144 C139 H139 108.6 . .
C140 C139 H139 108.6 . .
N24 C140 C139 110.2(8) . .
N24 C140 C141 107.9(8) . .
C139 C140 C141 111.1(8) . .
N24 C140 H140 109.2 . .
C139 C140 H140 109.2 . .
C141 C140 H140 109.2 . .
C140 C141 C142 111.7(8) . .
C140 C141 H14A 109.3 . .
C142 C141 H14A 109.3 . .
C140 C141 H14B 109.3 . .
C142 C141 H14B 109.3 . .
H14A C141 H14B 107.9 . .
C143 C142 C141 111.1(8) . .
C143 C142 H14C 109.4 . .
C141 C142 H14C 109.4 . .
C143 C142 H14D 109.4 . .
C141 C142 H14D 109.4 . .
H14C C142 H14D 108.0 . .
C144 C143 C142 110.4(8) . .
C144 C143 H14E 109.6 . .
C142 C143 H14E 109.6 . .
C144 C143 H14F 109.6 . .
C142 C143 H14F 109.6 . .
H14E C143 H14F 108.1 . .
C139 C144 C143 111.1(8) . .
C139 C144 H14G 109.4 . .
C143 C144 H14G 109.4 . .
C139 C144 H14H 109.4 . .
C143 C144 H14H 109.4 . .
H14G C144 H14H 108.0 . .
C150 C145 C146 115.8(15) . .
C150 C145 C151 127.1(16) . .
C146 C145 C151 117.0(17) . .
C145 C146 C147 119.9(14) . .
C145 C146 H146 120.1 . .
C147 C146 H146 120.1 . .
C148 C147 C146 117.7(14) . .
C148 C147 C152 123.3(14) . .
C146 C147 C152 119.0(13) . .
C149 C148 C147 123.7(15) . .
C149 C148 H148 118.2 . .
C147 C148 H148 118.2 . .
C148 C149 C150 119.5(16) . .
C148 C149 H149 120.2 . .
C150 C149 H149 120.2 . .
C149 C150 C145 123.3(15) . .
C149 C150 H150 118.4 . .
C145 C150 H150 118.4 . .
C145 C151 H15A 109.5 . .
C145 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
C145 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C147 C152 H15D 109.5 . .
C147 C152 H15E 109.5 . .
H15D C152 H15E 109.5 . .
C147 C152 H15F 109.5 . .
H15D C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
C154 C153 C158 118.5(11) . .
C154 C153 C159 121.1(11) . .
C158 C153 C159 120.3(11) . .
C153 C154 C155 121.9(11) . .
C153 C154 H154 119.1 . .
C155 C154 H154 119.1 . .
C154 C155 C156 117.5(11) . .
C154 C155 C160 122.1(11) . .
C156 C155 C160 120.3(11) . .
C157 C156 C155 120.1(12) . .
C157 C156 H156 120.0 . .
C155 C156 H156 120.0 . .
C158 C157 C156 120.9(13) . .
C158 C157 H157 119.5 . .
C156 C157 H157 119.5 . .
C157 C158 C153 121.0(12) . .
C157 C158 H158 119.5 . .
C153 C158 H158 119.5 . .
C153 C159 H15G 109.5 . .
C153 C159 H15H 109.5 . .
H15G C159 H15H 109.5 . .
C153 C159 H15I 109.5 . .
H15G C159 H15I 109.5 . .
H15H C159 H15I 109.5 . .
C155 C160 H16A 109.5 . .
C155 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C155 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C166 C161 C162 118.4(12) . .
C166 C161 C167 121.1(14) . .
C162 C161 C167 120.4(13) . .
C163 C162 C161 120.5(12) . .
C163 C162 H162 119.8 . .
C161 C162 H162 119.8 . .
C162 C163 C164 118.6(13) . .
C162 C163 C168 119.1(19) . .
C164 C163 C168 122.3(19) . .
C165 C164 C163 119.4(13) . .
C165 C164 H164 120.3 . .
C163 C164 H164 120.3 . .
C166 C165 C164 121.5(13) . .
C166 C165 H165 119.3 . .
C164 C165 H165 119.3 . .
C161 C166 C165 121.6(13) . .
C161 C166 H166 119.2 . .
C165 C166 H166 119.2 . .
C161 C167 H16D 109.5 . .
C161 C167 H16E 109.5 . .
H16D C167 H16E 109.5 . .
C161 C167 H16F 109.5 . .
H16D C167 H16F 109.5 . .
H16E C167 H16F 109.5 . .
C163 C168 H16G 109.5 . .
C163 C168 H16H 109.5 . .
H16G C168 H16H 109.5 . .
C163 C168 H16I 109.5 . .
H16G C168 H16I 109.5 . .
H16H C168 H16I 109.5 . .
C174 C169 C170 119.1(14) . .
C174 C169 C175 121.8(16) . .
C170 C169 C175 119.1(14) . .
C169 C170 C171 120.6(16) . .
C169 C170 H170 119.7 . .
C171 C170 H170 119.7 . .
C172 C171 C170 117(2) . .
C172 C171 C176 127(2) . .
C170 C171 C176 116(2) . .
C171 C172 C173 122(2) . .
C171 C172 H172 119.2 . .
C173 C172 H172 119.2 . .
C174 C173 C172 120(2) . .
C174 C173 H173 120.2 . .
C172 C173 H173 120.2 . .
C169 C174 C173 121.9(18) . .
C169 C174 H174 119.1 . .
C173 C174 H174 119.1 . .
C169 C175 H17A 109.5 . .
C169 C175 H17B 109.5 . .
H17A C175 H17B 109.5 . .
C169 C175 H17C 109.5 . .
H17A C175 H17C 109.5 . .
H17B C175 H17C 109.5 . .
C171 C176 H17D 109.5 . .
C171 C176 H17E 109.5 . .
H17D C176 H17E 109.5 . .
C171 C176 H17F 109.5 . .
H17D C176 H17F 109.5 . .
H17E C176 H17F 109.5 . .
C182 C177 C178 115.3(17) . .
C182 C177 C183 132(2) . .
C178 C177 C183 112.9(19) . .
C179 C178 C177 119.0(16) . .
C179 C178 H178 120.5 . .
C177 C178 H178 120.5 . .
C180 C179 C178 122.4(14) . .
C180 C179 C184 121.5(15) . .
C178 C179 C184 116.0(13) . .
C179 C180 C181 117.9(16) . .
C179 C180 H180 121.0 . .
C181 C180 H180 121.0 . .
C182 C181 C180 116.1(17) . .
C182 C181 H181 122.0 . .
C180 C181 H181 122.0 . .
C181 C182 C177 129(2) . .
C181 C182 H182 115.4 . .
C177 C182 H182 115.4 . .
C177 C183 H18A 109.5 . .
C177 C183 H18B 109.5 . .
H18A C183 H18B 109.5 . .
C177 C183 H18C 109.5 . .
H18A C183 H18C 109.5 . .
H18B C183 H18C 109.5 . .
C179 C184 H18D 109.5 . .
C179 C184 H18E 109.5 . .
H18D C184 H18E 109.5 . .
C179 C184 H18F 109.5 . .
H18D C184 H18F 109.5 . .
H18E C184 H18F 109.5 . .
C186 C185 C190 113(3) . .
C186 C185 C191 121(2) . .
C190 C185 C191 125(3) . .
C187 C186 C185 130(2) . .
C187 C186 H186 114.9 . .
C185 C186 H186 114.9 . .
C188 C187 C186 112(3) . .
C188 C187 C192 127(3) . .
C186 C187 C192 121(2) . .
C187 C188 C189 128(4) . .
C187 C188 H188 116.2 . .
C189 C188 H188 116.2 . .
C188 C189 C190 114(3) . .
C188 C189 H189 123.0 . .
C190 C189 H189 123.0 . .
C185 C190 C189 123(3) . .
C185 C190 H190 118.4 . .
C189 C190 H190 118.4 . .
C185 C191 H19A 109.5 . .
C185 C191 H19B 109.5 . .
H19A C191 H19B 109.5 . .
C185 C191 H19C 109.5 . .
H19A C191 H19C 109.5 . .
H19B C191 H19C 109.5 . .
C187 C192 H19D 109.5 . .
C187 C192 H19E 109.5 . .
H19D C192 H19E 109.5 . .
C187 C192 H19F 109.5 . .
H19D C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
C194 C193 C199 126.2(16) . .
C194 C193 C198 113.7(14) . .
C199 C193 C198 120.1(15) . .
C195 C194 C193 127.7(17) . .
C195 C194 H194 116.2 . .
C193 C194 H194 116.2 . .
C194 C195 C196 116.7(17) . .
C194 C195 C200 123.1(18) . .
C196 C195 C200 120.2(18) . .
C197 C196 C195 121.4(19) . .
C197 C196 H196 119.3 . .
C195 C196 H196 119.3 . .
C196 C197 C198 122.9(18) . .
C196 C197 H197 118.6 . .
C198 C197 H197 118.6 . .
C197 C198 C193 117.6(15) . .
C197 C198 H198 121.2 . .
C193 C198 H198 121.2 . .
C193 C199 H19G 109.5 . .
C193 C199 H19H 109.5 . .
H19G C199 H19H 109.5 . .
C193 C199 H19I 109.5 . .
H19G C199 H19I 109.5 . .
H19H C199 H19I 109.5 . .
C195 C200 H20A 109.5 . .
C195 C200 H20B 109.5 . .
H20A C200 H20B 109.5 . .
C195 C200 H20C 109.5 . .
H20A C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
C207 C201 C202 123(2) . .
C207 C201 C206 125(2) . .
C202 C201 C206 111.9(18) . .
C203 C202 C201 125(2) . .
C202 C203 C204 121(2) . .
C202 C203 C208 120(2) . .
C204 C203 C208 118(2) . .
C205 C204 C203 118(2) . .
C204 C205 C206 121(2) . .
C204 C205 C209 114(3) . .
C206 C205 C209 124(3) . .
C205 C206 C201 120(2) . .
C216 C210 C211 117.5(18) . .
C216 C210 C215 127.9(18) . .
C211 C210 C215 113.5(16) . .
C212 C211 C210 123.8(18) . .
C211 C212 C213 117.5(18) . .
C211 C212 C217 122.8(19) . .
C213 C212 C217 119.2(19) . .
C214 C213 C212 122.3(19) . .
C213 C214 C215 121.1(19) . .
C214 C215 C210 116.2(18) . .
C210 C216 C222 28.5(14) . .
C219 C218 C224 120(2) . .
C219 C218 C223 114.4(18) . .
C224 C218 C223 124(2) . .
C220 C219 C218 123(2) . .
C219 C220 C221 120(2) . .
C219 C220 C225 121(3) . .
C221 C220 C225 118(3) . .
C222 C221 C220 121(2) . .
C221 C222 C223 121(2) . .
C221 C222 C216 138(3) . .
C223 C222 C216 99(2) . .
C222 C223 C218 119.6(19) . .
C232 C226 C227 129.7(19) . .
C232 C226 C231 119.5(17) . .
C227 C226 C231 110.7(15) . .
C228 C227 C226 125.8(17) . .
C229 C228 C227 119.4(16) . .
C229 C228 C233 120.1(18) . .
C227 C228 C233 120.0(18) . .
C230 C229 C228 119.6(18) . .
C229 C230 C231 123(2) . .
C230 C231 C226 121.1(18) . .
C235 C234 C240 118(2) . .
C235 C234 C239 112.4(16) . .
C240 C234 C239 129(2) . .
C237 C238 C239 126.4(19) . .
C238 C239 C234 115.4(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.269(11) .
N1 C37 1.468(11) .
N2 C16 1.243(12) .
N2 C38 1.467(12) .
N3 C8 1.264(11) .
N3 C43 1.452(11) .
N4 C27 1.244(12) .
N4 C44 1.451(12) .
N5 C9 1.266(11) .
N5 C49 1.460(11) .
N6 C35 1.259(12) .
N6 C50 1.463(12) .
N7 C17 1.276(12) .
N7 C55 1.473(11) .
N8 C34 1.252(12) .
N8 C56 1.452(11) .
N9 C18 1.248(12) .
N9 C61 1.459(12) .
N10 C25 1.242(12) .
N10 C62 1.458(12) .
N11 C26 1.245(14) .
N11 C67 1.451(13) .
N12 C36 1.240(12) .
N12 C68 1.488(13) .
N13 C79 1.262(11) .
N13 C109 1.440(12) .
N14 C107 1.252(12) .
N14 C110 1.459(12) .
N15 C80 1.263(12) .
N15 C115 1.461(12) .
N16 C88 1.265(12) .
N16 C116 1.492(12) .
N17 C81 1.254(11) .
N17 C121 1.458(11) .
N18 C99 1.258(11) .
N18 C122 1.448(11) .
N19 C89 1.267(11) .
N19 C127 1.468(12) .
N20 C106 1.260(12) .
N20 C128 1.454(12) .
N21 C90 1.260(11) .
N21 C133 1.469(12) .
N22 C97 1.272(12) .
N22 C138 1.468(12) .
N23 C98 1.262(11) .
N23 C139 1.476(12) .
N24 C108 1.280(12) .
N24 C140 1.467(12) .
C1 C6 1.371(12) .
C1 C2 1.392(12) .
C1 C7 1.456(12) .
C2 C3 1.384(12) .
C2 H2 0.9500 .
C3 C4 1.396(12) .
C3 C8 1.473(13) .
C4 C5 1.376(13) .
C4 H4 0.9500 .
C5 C6 1.398(12) .
C5 C9 1.467(13) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.387(14) .
C10 C11 1.404(14) .
C10 C16 1.464(14) .
C11 C12 1.377(14) .
C11 H11 0.9500 .
C12 C13 1.384(13) .
C12 C17 1.455(14) .
C13 C14 1.399(13) .
C13 H13 0.9500 .
C14 C15 1.395(14) .
C14 C18 1.469(14) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.384(14) .
C19 C20 1.410(14) .
C19 C25 1.480(14) .
C20 C21 1.374(15) .
C20 H20 0.9500 .
C21 C22 1.370(15) .
C21 C26 1.484(16) .
C22 C23 1.384(14) .
C22 H22 0.9500 .
C23 C24 1.412(14) .
C23 C27 1.488(15) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.382(14) .
C28 C29 1.399(13) .
C28 C36 1.457(14) .
C29 C30 1.392(14) .
C29 H29 0.9500 .
C30 C31 1.384(14) .
C30 C34 1.494(14) .
C31 C32 1.384(13) .
C31 H31 0.9500 .
C32 C33 1.409(14) .
C32 C35 1.462(15) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.494(12) .
C37 C42 1.503(13) .
C37 H37 1.0000 .
C38 C39 1.537(13) .
C38 H38 1.0000 .
C39 C40 1.521(14) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.504(15) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.521(13) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C48 1.511(13) .
C43 C44 1.524(13) .
C43 H43 1.0000 .
C44 C45 1.518(14) .
C44 H44 1.0000 .
C45 C46 1.510(14) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.528(15) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.531(14) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.521(13) .
C49 C54 1.532(13) .
C49 H49 1.0000 .
C50 C51 1.555(13) .
C50 H50 1.0000 .
C51 C52 1.510(15) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.534(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.529(14) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.521(13) .
C55 C60 1.528(12) .
C55 H55 1.0000 .
C56 C57 1.535(13) .
C56 H56 1.0000 .
C57 C58 1.513(13) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.525(13) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.517(13) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C66 1.488(14) .
C61 C62 1.533(13) .
C61 H61 1.0000 .
C62 C63 1.521(13) .
C62 H62 1.0000 .
C63 C64 1.518(14) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.517(14) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.529(14) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.501(15) .
C67 C72 1.560(16) .
C67 H67 1.0000 .
C68 C69 1.555(14) .
C68 H68 1.0000 .
C69 C70 1.519(15) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.551(18) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.549(15) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C78 1.375(12) .
C73 C74 1.421(13) .
C73 C79 1.460(13) .
C74 C75 1.379(12) .
C74 H74 0.9500 .
C75 C76 1.382(13) .
C75 C80 1.482(13) .
C76 C77 1.356(13) .
C76 H76 0.9500 .
C77 C78 1.402(13) .
C77 C81 1.471(13) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 C87 1.377(13) .
C82 C83 1.390(13) .
C82 C88 1.456(13) .
C83 C84 1.392(13) .
C83 H83 0.9500 .
C84 C85 1.417(13) .
C84 C89 1.443(13) .
C85 C86 1.378(13) .
C85 H85 0.9500 .
C86 C87 1.408(13) .
C86 C90 1.472(13) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C96 1.377(13) .
C91 C92 1.379(13) .
C91 C97 1.472(13) .
C92 C93 1.398(13) .
C92 H92 0.9500 .
C93 C94 1.395(13) .
C93 C98 1.469(13) .
C94 C95 1.389(12) .
C94 H94 0.9500 .
C95 C96 1.403(13) .
C95 C99 1.477(13) .
C96 H96 0.9500 .
C97 H97 0.9500 .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 C101 1.368(14) .
C100 C105 1.387(14) .
C100 C106 1.473(14) .
C101 C102 1.397(14) .
C101 H101 0.9500 .
C102 C103 1.404(14) .
C102 C107 1.480(14) .
C103 C104 1.378(14) .
C103 H103 0.9500 .
C104 C105 1.379(13) .
C104 C108 1.457(14) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C114 1.505(14) .
C109 C110 1.528(13) .
C109 H109 1.0000 .
C110 C111 1.538(14) .
C110 H110 1.0000 .
C111 C112 1.522(17) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.530(19) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.526(15) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9900 .
C114 H11H 0.9900 .
C115 C116 1.514(13) .
C115 C120 1.524(13) .
C115 H115 1.0000 .
C116 C117 1.504(13) .
C116 H116 1.0000 .
C117 C118 1.556(14) .
C117 H11I 0.9900 .
C117 H11J 0.9900 .
C118 C119 1.522(15) .
C118 H11K 0.9900 .
C118 H11L 0.9900 .
C119 C120 1.537(14) .
C119 H11M 0.9900 .
C119 H11N 0.9900 .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C122 1.530(12) .
C121 C126 1.531(12) .
C121 H121 1.0000 .
C122 C123 1.536(12) .
C122 H122 1.0000 .
C123 C124 1.522(13) .
C123 H12C 0.9900 .
C123 H12D 0.9900 .
C124 C125 1.515(13) .
C124 H12E 0.9900 .
C124 H12F 0.9900 .
C125 C126 1.499(13) .
C125 H12G 0.9900 .
C125 H12H 0.9900 .
C126 H12I 0.9900 .
C126 H12J 0.9900 .
C127 C128 1.521(12) .
C127 C132 1.545(13) .
C127 H127 1.0000 .
C128 C129 1.505(13) .
C128 H128 1.0000 .
C129 C130 1.515(13) .
C129 H12K 0.9900 .
C129 H12L 0.9900 .
C130 C131 1.523(13) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C132 1.500(13) .
C131 H13C 0.9900 .
C131 H13D 0.9900 .
C132 H13E 0.9900 .
C132 H13F 0.9900 .
C133 C134 1.493(13) .
C133 C138 1.527(14) .
C133 H133 1.0000 .
C134 C135 1.509(14) .
C134 H13G 0.9900 .
C134 H13H 0.9900 .
C135 C136 1.505(14) .
C135 H13I 0.9900 .
C135 H13J 0.9900 .
C136 C137 1.510(13) .
C136 H13K 0.9900 .
C136 H13L 0.9900 .
C137 C138 1.529(13) .
C137 H13M 0.9900 .
C137 H13N 0.9900 .
C138 H138 1.0000 .
C139 C144 1.514(13) .
C139 C140 1.514(14) .
C139 H139 1.0000 .
C140 C141 1.516(13) .
C140 H140 1.0000 .
C141 C142 1.541(13) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 C143 1.533(14) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.524(13) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 H14G 0.9900 .
C144 H14H 0.9900 .
C145 C150 1.43(2) .
C145 C146 1.43(2) .
C145 C151 1.52(2) .
C146 C147 1.448(19) .
C146 H146 0.9500 .
C147 C148 1.379(18) .
C147 C152 1.541(18) .
C148 C149 1.340(19) .
C148 H148 0.9500 .
C149 C150 1.36(2) .
C149 H149 0.9500 .
C150 H150 0.9500 .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C152 H15D 0.9800 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
C153 C154 1.370(15) .
C153 C158 1.396(16) .
C153 C159 1.515(15) .
C154 C155 1.397(15) .
C154 H154 0.9500 .
C155 C156 1.420(17) .
C155 C160 1.504(16) .
C156 C157 1.366(17) .
C156 H156 0.9500 .
C157 C158 1.356(17) .
C157 H157 0.9500 .
C158 H158 0.9500 .
C159 H15G 0.9800 .
C159 H15H 0.9800 .
C159 H15I 0.9800 .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 C166 1.317(16) .
C161 C162 1.408(17) .
C161 C167 1.523(17) .
C162 C163 1.369(18) .
C162 H162 0.9500 .
C163 C164 1.37(2) .
C163 C168 1.468(19) .
C164 C165 1.36(2) .
C164 H164 0.9500 .
C165 C166 1.339(18) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C167 H16D 0.9800 .
C167 H16E 0.9800 .
C167 H16F 0.9800 .
C168 H16G 0.9800 .
C168 H16H 0.9800 .
C168 H16I 0.9800 .
C169 C174 1.352(19) .
C169 C170 1.40(2) .
C169 C175 1.481(19) .
C170 C171 1.46(2) .
C170 H170 0.9500 .
C171 C172 1.35(3) .
C171 C176 1.59(2) .
C172 C173 1.41(3) .
C172 H172 0.9500 .
C173 C174 1.38(2) .
C173 H173 0.9500 .
C174 H174 0.9500 .
C175 H17A 0.9800 .
C175 H17B 0.9800 .
C175 H17C 0.9800 .
C176 H17D 0.9800 .
C176 H17E 0.9800 .
C176 H17F 0.9800 .
C177 C182 1.34(2) .
C177 C178 1.45(2) .
C177 C183 1.65(2) .
C178 C179 1.385(19) .
C178 H178 0.9500 .
C179 C180 1.365(19) .
C179 C184 1.554(17) .
C180 C181 1.47(2) .
C180 H180 0.9500 .
C181 C182 1.31(3) .
C181 H181 0.9500 .
C182 H182 0.9500 .
C183 H18A 0.9800 .
C183 H18B 0.9800 .
C183 H18C 0.9800 .
C184 H18D 0.9800 .
C184 H18E 0.9800 .
C184 H18F 0.9800 .
C185 C186 1.38(3) .
C185 C190 1.39(3) .
C185 C191 1.73(4) .
C186 C187 1.37(3) .
C186 H186 0.9500 .
C187 C188 1.36(3) .
C187 C192 1.47(3) .
C188 C189 1.39(5) .
C188 H188 0.9500 .
C189 C190 1.46(6) .
C189 H189 0.9500 .
C190 H190 0.9500 .
C191 H19A 0.9800 .
C191 H19B 0.9800 .
C191 H19C 0.9800 .
C192 H19D 0.9800 .
C192 H19E 0.9800 .
C192 H19F 0.9800 .
C193 C194 1.388(18) .
C193 C199 1.412(19) .
C193 C198 1.496(19) .
C194 C195 1.361(18) .
C194 H194 0.9500 .
C195 C196 1.389(19) .
C195 C200 1.52(2) .
C196 C197 1.35(2) .
C196 H196 0.9500 .
C197 C198 1.40(2) .
C197 H197 0.9500 .
C198 H198 0.9500 .
C199 H19G 0.9800 .
C199 H19H 0.9800 .
C199 H19I 0.9800 .
C200 H20A 0.9800 .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
C201 C207 1.40(2) .
C201 C202 1.42(2) .
C201 C206 1.50(2) .
C202 C203 1.38(2) .
C203 C204 1.41(2) .
C203 C208 1.52(2) .
C204 C205 1.36(2) .
C205 C206 1.42(2) .
C205 C209 1.67(6) .
C210 C216 1.417(19) .
C210 C211 1.44(2) .
C210 C215 1.51(2) .
C211 C212 1.382(19) .
C212 C213 1.393(19) .
C212 C217 1.55(2) .
C213 C214 1.35(2) .
C214 C215 1.44(2) .
C216 C222 1.89(3) .
C218 C219 1.41(2) .
C218 C224 1.42(2) .
C218 C223 1.49(2) .
C219 C220 1.37(2) .
C220 C221 1.40(2) .
C220 C225 1.53(2) .
C221 C222 1.34(2) .
C222 C223 1.41(2) .
C226 C232 1.39(2) .
C226 C227 1.436(19) .
C226 C231 1.50(2) .
C227 C228 1.398(18) .
C228 C229 1.388(18) .
C228 C233 1.52(2) .
C229 C230 1.34(2) .
C230 C231 1.41(2) .
C234 C235 1.399(19) .
C234 C240 1.41(2) .
C234 C239 1.50(2) .
C237 C238 1.32(2) .
C238 C239 1.45(2) .
