#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:30:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178952 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118171.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_4118171
loop_
_publ_author_name
'Virginia Valderrey'
'Eduardo C. Escudero-Adán'
'Pablo Ballester'
_publ_section_title
;
 Polyatomic Anion Assistance in the Assembly of [2]Pseudorotaxanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10733
_journal_page_last               10736
_journal_paper_doi               10.1021/ja301900s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C202 H200 N28 O6'
_chemical_formula_weight         3115.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.645(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.7378(18)
_cell_length_b                   22.469(4)
_cell_length_c                   18.161(3)
_cell_measurement_reflns_used    1150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.01
_cell_measurement_theta_min      2.18
_cell_volume                     4198.1(12)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5115
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9924
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       Block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     752
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1291
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1467P)²+25.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3270
_refine_ls_wR_factor_ref         0.3480
_reflns_number_gt                3809
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301900s_si_003.cif
_cod_data_source_block           mo_vv039_04
_cod_original_cell_volume        4198.0(12)
_cod_database_code               4118171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5343(7) 0.2333(3) 0.8558(4) 0.0387(11) Uani 1 1 d U . .
C2 C 0.5061(6) 0.2163(3) 0.9217(4) 0.0398(13) Uani 1 1 d U . .
H2 H 0.4775 0.1789 0.9317 0.048 Uiso 1 1 calc R . .
C3 C 0.5279(6) 0.2654(3) 0.9710(4) 0.0378(12) Uani 1 1 d U . .
H3 H 0.5180 0.2656 1.0202 0.045 Uiso 1 1 calc R . .
C4 C 0.5660(6) 0.3128(3) 0.9359(4) 0.0327(11) Uani 1 1 d U . .
C5 C 0.5960(6) 0.3759(3) 0.9580(4) 0.0325(10) Uani 1 1 d U . .
C6 C 0.5270(6) 0.4187(3) 0.8937(4) 0.0334(11) Uani 1 1 d U . .
C7 C 0.4065(6) 0.4035(3) 0.8446(4) 0.0387(13) Uani 1 1 d U . .
H7 H 0.3676 0.3678 0.8518 0.046 Uiso 1 1 calc R . .
C8 C 0.3431(7) 0.4412(3) 0.7849(4) 0.0427(14) Uani 1 1 d U . .
H8 H 0.2619 0.4308 0.7526 0.051 Uiso 1 1 calc R . .
C9 C 0.4006(7) 0.4941(3) 0.7734(4) 0.0425(13) Uani 1 1 d U . .
C10 C 0.5185(7) 0.5099(3) 0.8242(4) 0.0402(14) Uani 1 1 d U . .
H10 H 0.5570 0.5459 0.8181 0.048 Uiso 1 1 calc R . .
C11 C 0.5791(7) 0.4727(3) 0.8835(4) 0.0358(13) Uani 1 1 d U . .
H11 H 0.6576 0.4845 0.9177 0.043 Uiso 1 1 calc R . .
C12 C 0.3427(7) 0.5296(3) 0.7080(4) 0.0471(15) Uani 1 1 d U . .
C13 C 0.2997(8) 0.5574(4) 0.6494(4) 0.0496(18) Uani 1 1 d U . .
C14 C 0.5460(7) 0.3902(3) 1.0290(4) 0.0393(16) Uani 1 1 d U . .
H14A H 0.4542 0.3828 1.0160 0.059 Uiso 1 1 calc R . .
H14B H 0.5629 0.4312 1.0431 0.059 Uiso 1 1 calc R . .
H14C H 0.5902 0.3653 1.0713 0.059 Uiso 1 1 calc R . .
C15 C 0.7420(6) 0.3853(3) 0.9828(4) 0.0333(11) Uani 1 1 d U . .
C16 C 0.8302(7) 0.3896(3) 1.0543(4) 0.0391(13) Uani 1 1 d U . .
H16 H 0.8112 0.3881 1.1011 0.047 Uiso 1 1 calc R . .
C17 C 0.9544(7) 0.3967(3) 1.0440(4) 0.0408(13) Uani 1 1 d U . .
H17 H 1.0318 0.4007 1.0831 0.049 Uiso 1 1 calc R . .
C18 C 0.9426(6) 0.3967(3) 0.9683(4) 0.0368(11) Uani 1 1 d U . .
C19 C 1.0407(6) 0.4058(3) 0.9233(4) 0.0394(11) Uani 1 1 d U . .
C20 C 0.9919(7) 0.4511(3) 0.8595(4) 0.0422(16) Uani 1 1 d U . .
H20A H 0.9181 0.4351 0.8213 0.063 Uiso 1 1 calc R . .
H20B H 1.0596 0.4598 0.8362 0.063 Uiso 1 1 calc R . .
H20C H 0.9671 0.4869 0.8804 0.063 Uiso 1 1 calc R . .
C21 C 1.1658(7) 0.4309(4) 0.9796(5) 0.0485(18) Uani 1 1 d U . .
H21A H 1.1470 0.4686 0.9991 0.073 Uiso 1 1 calc R . .
H21B H 1.2307 0.4363 0.9532 0.073 Uiso 1 1 calc R . .
H21C H 1.1973 0.4037 1.0215 0.073 Uiso 1 1 calc R . .
C22 C 1.0711(6) 0.3489(3) 0.8917(4) 0.0351(11) Uani 1 1 d U . .
C23 C 1.1789(7) 0.3130(3) 0.9101(4) 0.0420(14) Uani 1 1 d U . .
H23 H 1.2536 0.3197 0.9503 0.050 Uiso 1 1 calc R . .
C24 C 1.1598(7) 0.2653(3) 0.8598(4) 0.0384(13) Uani 1 1 d U . .
H24 H 1.2198 0.2355 0.8596 0.046 Uiso 1 1 calc R . .
C25 C 1.0375(6) 0.2698(3) 0.8108(4) 0.0344(12) Uani 1 1 d U . .
C26 C 0.9659(7) 0.2327(3) 0.7417(4) 0.0362(11) Uani 1 1 d U . .
C27 C 0.9138(7) 0.2720(3) 0.6716(4) 0.0374(12) Uani 1 1 d U . .
C28 C 0.9843(7) 0.3212(3) 0.6601(4) 0.0438(14) Uani 1 1 d U . .
H28 H 1.0622 0.3300 0.6969 0.053 Uiso 1 1 calc R . .
C29 C 0.9443(8) 0.3570(4) 0.5973(4) 0.0497(15) Uani 1 1 d U . .
H29 H 0.9927 0.3904 0.5925 0.060 Uiso 1 1 calc R . .
C30 C 0.8305(8) 0.3433(4) 0.5403(4) 0.0473(13) Uani 1 1 d U . .
C31 C 0.7610(7) 0.2940(3) 0.5505(4) 0.0445(14) Uani 1 1 d U . .
H31 H 0.6842 0.2845 0.5132 0.053 Uiso 1 1 calc R . .
C32 C 0.8024(7) 0.2583(3) 0.6145(4) 0.0397(13) Uani 1 1 d U . .
H32 H 0.7546 0.2247 0.6191 0.048 Uiso 1 1 calc R . .
C33 C 0.7858(8) 0.3795(4) 0.4735(5) 0.0519(16) Uani 1 1 d U . .
C34 C 0.7474(8) 0.4090(4) 0.4160(5) 0.0524(18) Uani 1 1 d U . .
C35 C 1.0595(7) 0.1886(3) 0.7243(4) 0.0411(16) Uani 1 1 d U . .
H35A H 1.1318 0.2095 0.7154 0.062 Uiso 1 1 calc R . .
H35B H 1.0161 0.1660 0.6794 0.062 Uiso 1 1 calc R . .
H35C H 1.0903 0.1621 0.7672 0.062 Uiso 1 1 calc R . .
C36 C 0.8566(7) 0.1980(3) 0.7598(4) 0.0388(11) Uani 1 1 d U . .
C37 C 0.8472(8) 0.1405(4) 0.7760(5) 0.0502(14) Uani 1 1 d U . .
H37 H 0.9117 0.1120 0.7804 0.060 Uiso 1 1 calc R . .
C38 C 0.7219(8) 0.1301(4) 0.7854(5) 0.0519(14) Uani 1 1 d U . .
H38 H 0.6890 0.0936 0.7953 0.062 Uiso 1 1 calc R . .
C39 C 0.6597(7) 0.1830(3) 0.7773(4) 0.0433(12) Uani 1 1 d U . .
C40 C 0.5254(7) 0.1991(3) 0.7819(4) 0.0429(12) Uani 1 1 d U . .
C41 C 0.4553(8) 0.2367(4) 0.7114(4) 0.0497(18) Uani 1 1 d U . .
H41A H 0.3705 0.2473 0.7146 0.075 Uiso 1 1 calc R . .
H41B H 0.4472 0.2140 0.6655 0.075 Uiso 1 1 calc R . .
H41C H 0.5046 0.2721 0.7102 0.075 Uiso 1 1 calc R . .
C42 C 0.4477(8) 0.1418(4) 0.7820(5) 0.0521(18) Uani 1 1 d U . .
H42A H 0.4900 0.1184 0.8264 0.078 Uiso 1 1 calc R . .
H42B H 0.4432 0.1193 0.7363 0.078 Uiso 1 1 calc R . .
H42C H 0.3614 0.1517 0.7833 0.078 Uiso 1 1 calc R . .
N1 N 0.5690(5) 0.2916(3) 0.8647(3) 0.0351(11) Uani 1 1 d U . .
H1 H 0.5901 0.3126 0.8306 0.042 Uiso 1 1 calc R . .
N2 N 0.8118(5) 0.3891(2) 0.9316(3) 0.0329(11) Uani 1 1 d U . .
H2A H 0.7790 0.3871 0.8826 0.040 Uiso 1 1 calc R . .
N3 N 0.9855(5) 0.3207(3) 0.8310(3) 0.0351(11) Uani 1 1 d U . .
H3A H 0.9085 0.3335 0.8084 0.042 Uiso 1 1 calc R . .
N4 N 0.7420(5) 0.2244(3) 0.7631(3) 0.0385(11) Uani 1 1 d U . .
H4 H 0.7252 0.2618 0.7571 0.046 Uiso 1 1 calc R . .
O1B O 0.703(2) 0.3627(13) 0.7589(14) 0.0556(17) Uani 0.50 1 d PU . .
N1B N 0.6569(9) 0.3933(5) 0.7058(6) 0.0600(15) Uani 0.50 1 d PGU A .
C1B C 0.7358(6) 0.4288(5) 0.6752(6) 0.067(2) Uani 0.50 1 d PGU . .
H1B H 0.8283 0.4217 0.6960 0.081 Uiso 0.50 1 d PR A .
C2B C 0.6804(9) 0.4664(5) 0.6137(6) 0.0730(18) Uani 0.50 1 d PGDU A .
C3B C 0.5462(9) 0.4685(5) 0.5828(6) 0.075(2) Uani 0.50 1 d PGU . .
H3B H 0.5147 0.4957 0.5479 0.090 Uiso 0.50 1 d PR A .
C4B C 0.4673(6) 0.4330(6) 0.6134(6) 0.0747(18) Uani 0.50 1 d PGDU A .
C5B C 0.5226(9) 0.3954(5) 0.6749(6) 0.069(2) Uani 0.50 1 d PGU . .
H5B H 0.4698 0.3707 0.6965 0.083 Uiso 0.50 1 d PR A .
C6B C 0.7781(7) 0.4976(5) 0.5877(7) 0.0780(18) Uani 0.50 1 d PDU . .
C9B C 0.3270(7) 0.4276(6) 0.5860(8) 0.0785(18) Uani 0.50 1 d PDU . .
N2B N 0.7134(11) 0.5401(6) 0.5271(11) 0.080(2) Uani 0.25 1 d PDU A -1
H2B H 0.6317 0.5392 0.5033 0.096 Uiso 0.25 1 calc PR A -1
O2B O 0.8951(8) 0.4987(15) 0.5999(18) 0.080(4) Uani 0.25 1 d PDU A -1
C7B C 0.8039(13) 0.5843(7) 0.512(2) 0.081(2) Uani 0.25 1 d PDU . -1
H7BA H 0.8221 0.5727 0.4650 0.097 Uiso 0.25 1 d PR . -1
H7BB H 0.8832 0.5927 0.5510 0.097 Uiso 0.25 1 d PR . -1
C8B C 0.708(3) 0.6367(9) 0.490(2) 0.084(3) Uani 0.25 1 d PDU . -1
H8BA H 0.7422 0.6717 0.4732 0.125 Uiso 0.25 1 d PR . -1
H8BB H 0.6291 0.6250 0.4527 0.125 Uiso 0.25 1 d PR . -1
H8BC H 0.6898 0.6449 0.5382 0.125 Uiso 0.25 1 d PR . -1
N3B N 0.2793(9) 0.4690(8) 0.5215(11) 0.079(2) Uani 0.25 1 d PDU B -1
H3BA H 0.3247 0.4954 0.5023 0.095 Uiso 0.25 1 d PR B -1
O3B O 0.2450(19) 0.3955(11) 0.5986(14) 0.085(4) Uani 0.25 1 d PDU B -1
C10B C 0.1398(12) 0.4578(14) 0.4870(13) 0.078(2) Uani 0.25 1 d PDU B -1
H10A H 0.0975 0.4779 0.5198 0.094 Uiso 0.25 1 d PR B -1
H10B H 0.1256 0.4158 0.4904 0.094 Uiso 0.25 1 d PR B -1
C11B C 0.065(3) 0.476(2) 0.4047(15) 0.078(3) Uani 0.25 1 d PDU . -1
H11A H -0.0268 0.4678 0.3887 0.117 Uiso 0.25 1 d PR . -1
H11B H 0.0778 0.5184 0.4014 0.117 Uiso 0.25 1 d PR . -1
H11C H 0.1061 0.4558 0.3717 0.117 Uiso 0.25 1 d PR . -1
N2B' N 0.7460(12) 0.5476(9) 0.5336(13) 0.080(2) Uani 0.25 1 d PDU A -2
H2B' H 0.6725 0.5657 0.5237 0.096 Uiso 0.25 1 calc PR A -2
O2B' O 0.8909(12) 0.4977(13) 0.6255(15) 0.081(4) Uani 0.25 1 d PDU A -2
C7B' C 0.8464(19) 0.5651(14) 0.4972(16) 0.081(2) Uani 0.25 1 d PDU . -2
H7BC H 0.9187 0.5394 0.4992 0.097 Uiso 0.25 1 d PR . -2
H7BD H 0.8738 0.5984 0.5311 0.097 Uiso 0.25 1 d PR . -2
C8B' C 0.759(3) 0.6031(18) 0.4319(18) 0.082(2) Uani 0.25 1 d PDU . -2
H8BD H 0.8156 0.6258 0.4099 0.123 Uiso 0.25 1 d PR . -2
H8BE H 0.7303 0.5681 0.4014 0.123 Uiso 0.25 1 d PR . -2
H8BF H 0.6857 0.6268 0.4331 0.123 Uiso 0.25 1 d PR . -2
N3B' N 0.2502(13) 0.4486(14) 0.5100(10) 0.079(2) Uani 0.25 1 d PDU B -2
H3BB H 0.3005 0.4547 0.4787 0.094 Uiso 0.25 1 d PR B -2
O3B' O 0.266(3) 0.4112(13) 0.6281(12) 0.082(3) Uani 0.25 1 d PDU B -2
C10' C 0.1180(15) 0.4585(12) 0.4595(16) 0.078(2) Uani 0.25 1 d PDU . -2
H10C H 0.0821 0.4801 0.4942 0.093 Uiso 0.25 1 d PR . -2
H10D H 0.0747 0.4207 0.4493 0.093 Uiso 0.25 1 d PR . -2
C11' C 0.086(3) 0.501(3) 0.390(3) 0.078(3) Uani 0.25 1 d PDU . -2
H11D H -0.0061 0.5062 0.3673 0.117 Uiso 0.25 1 d PR . -2
H11E H 0.1278 0.5386 0.3999 0.117 Uiso 0.25 1 d PR . -2
H11F H 0.1203 0.4787 0.3546 0.117 Uiso 0.25 1 d PR . -2
N1C N 0.687(3) 0.3619(18) 0.7521(19) 0.0556(17) Uani 0.50 1 d P A 3
C1C C 0.6595(19) 0.4064(10) 0.7050(12) 0.0600(15) Uani 0.50 1 d P A 3
C2C C 0.6197(16) 0.4532(8) 0.6511(9) 0.063(5) Uani 0.50 1 d P A 3
H2CA H 0.6897 0.4809 0.6557 0.095 Uiso 0.50 1 d PR A 3
H2CB H 0.5941 0.4369 0.6001 0.095 Uiso 0.50 1 d PR A 3
H2CC H 0.5472 0.4735 0.6607 0.095 Uiso 0.50 1 d PR A 3
C2S C 0.8815(9) 0.2339(4) -0.0331(5) 0.071(3) Uani 1 1 d D . .
H2SA H 0.9057 0.2565 -0.0717 0.106 Uiso 0.60 1 d PR C 1
H2SB H 0.9155 0.2528 0.0160 0.106 Uiso 0.60 1 d PR C 1
H2SC H 0.7885 0.2319 -0.0456 0.106 Uiso 0.60 1 d PR C 1
H2SD H 0.8151 0.2178 -0.0886 0.106 Uiso 0.40 1 calc PR C 2
H2SE H 0.8585 0.2270 0.0007 0.106 Uiso 0.40 1 calc PR C 2
H2SF H 0.7661 0.2733 -0.0527 0.106 Uiso 0.40 1 calc PR C 2
C1S C 0.9346(18) 0.1728(7) -0.0301(16) 0.114(8) Uani 0.60 1 d PD . .
N1S N 0.969(2) 0.1233(9) -0.022(2) 0.224(16) Uani 0.60 1 d PD . .
C1S' C 0.900(4) 0.1887(12) 0.0289(15) 0.111(11) Uani 0.40 1 d PD D 2
N1S' N 0.918(4) 0.1519(14) 0.0754(17) 0.161(15) Uani 0.40 1 d PD D 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 0.0016 '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'
O O 0.0106 0.0060 '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
N1 C1 C2 106.6(6) . .
N1 C1 C40 122.4(6) . .
C2 C1 C40 130.9(7) . .
C1 C2 C3 107.6(7) . .
C4 C3 C2 109.5(6) . .
C3 C4 N1 104.9(6) . .
C3 C4 C5 133.7(6) . .
N1 C4 C5 121.3(6) . .
C4 C5 C15 109.8(5) . .
C4 C5 C6 111.9(6) . .
C15 C5 C6 111.9(6) . .
C4 C5 C14 108.6(6) . .
C15 C5 C14 107.2(5) . .
C6 C5 C14 107.1(5) . .
C11 C6 C7 118.2(6) . .
C11 C6 C5 122.1(6) . .
C7 C6 C5 119.7(6) . .
C6 C7 C8 120.6(7) . .
C9 C8 C7 120.1(7) . .
C10 C9 C8 118.9(7) . .
C10 C9 C12 120.9(7) . .
C8 C9 C12 120.1(7) . .
C11 C10 C9 120.4(7) . .
C10 C11 C6 121.7(7) . .
C13 C12 C9 174.8(9) . .
C12 C13 C34 177.9(9) . 3_666
N2 C15 C16 106.2(6) . .
N2 C15 C5 122.2(6) . .
C16 C15 C5 131.6(6) . .
C15 C16 C17 107.7(6) . .
C18 C17 C16 108.7(6) . .
C17 C18 N2 106.2(6) . .
C17 C18 C19 132.3(6) . .
N2 C18 C19 121.4(6) . .
C22 C19 C20 110.5(6) . .
C22 C19 C18 110.9(6) . .
C20 C19 C18 111.0(6) . .
C22 C19 C21 109.1(6) . .
C20 C19 C21 107.8(6) . .
C18 C19 C21 107.3(6) . .
N3 C22 C23 104.3(6) . .
N3 C22 C19 122.7(6) . .
C23 C22 C19 132.9(6) . .
C22 C23 C24 109.9(6) . .
C25 C24 C23 107.9(6) . .
C24 C25 N3 106.1(6) . .
C24 C25 C26 131.6(6) . .
N3 C25 C26 122.1(6) . .
C35 C26 C27 108.4(6) . .
C35 C26 C25 108.8(6) . .
C27 C26 C25 110.6(6) . .
C35 C26 C36 108.0(6) . .
C27 C26 C36 111.0(6) . .
C25 C26 C36 110.0(6) . .
C32 C27 C28 117.3(7) . .
C32 C27 C26 122.3(7) . .
C28 C27 C26 120.2(6) . .
C29 C28 C27 122.8(7) . .
C28 C29 C30 119.4(8) . .
C31 C30 C29 118.2(7) . .
C31 C30 C33 120.7(7) . .
C29 C30 C33 121.1(7) . .
C32 C31 C30 121.7(7) . .
C27 C32 C31 120.5(7) . .
C34 C33 C30 178.6(9) . .
C33 C34 C13 178.5(10) . 3_666
C37 C36 N4 106.3(7) . .
C37 C36 C26 131.0(7) . .
N4 C36 C26 122.7(6) . .
C36 C37 C38 108.7(7) . .
C39 C38 C37 107.3(7) . .
C38 C39 N4 107.2(7) . .
C38 C39 C40 130.9(7) . .
N4 C39 C40 122.0(6) . .
C39 C40 C1 110.4(6) . .
C39 C40 C42 109.0(6) . .
C1 C40 C42 108.6(6) . .
C39 C40 C41 109.4(6) . .
C1 C40 C41 110.4(6) . .
C42 C40 C41 109.0(6) . .
C1 N1 C4 111.3(6) . .
C15 N2 C18 111.2(6) . .
C25 N3 C22 111.8(6) . .
C39 N4 C36 110.5(6) . .
N1B O1B C1C 10.0(13) . .
N1C N1B O1B 8(3) . .
N1C N1B C1B 127.4(18) . .
O1B N1B C1B 120.3(14) . .
N1C N1B C5B 112.6(18) . .
O1B N1B C5B 119.7(14) . .
C1B N1B C5B 120.0 . .
N1C N1B C2C 167(2) . .
O1B N1B C2C 161.0(17) . .
C1B N1B C2C 50.4(6) . .
C5B N1B C2C 71.7(6) . .
C1C C1B C2C 68.0(13) . .
C1C C1B N1B 10.5(14) . .
C2C C1B N1B 75.2(7) . .
C1C C1B C2B 115.0(12) . .
C2C C1B C2B 48.2(7) . .
N1B C1B C2B 120.0 . .
C2C C2B C3B 62.1(9) . .
C2C C2B C1B 62.4(9) . .
C3B C2B C1B 120.0 . .
C2C C2B C6B 159.6(16) . .
C3B C2B C6B 128.0(8) . .
C1B C2B C6B 111.9(8) . .
C2C C3B C2B 48.3(8) . .
C2C C3B C4B 75.1(7) . .
C2B C3B C4B 120.0 . .
C5B C4B C3B 120.0 . .
C5B C4B C9B 112.8(8) . .
C3B C4B C9B 127.1(8) . .
C5B C4B C2C 71.9(6) . .
C3B C4B C2C 50.2(5) . .
C9B C4B C2C 167.7(14) . .
C4B C5B N1B 120.0 . .
C4B C5B C1C 110.9(10) . .
N1B C5B C1C 11.9(11) . .
C4B C5B C2C 60.7(5) . .
N1B C5B C2C 61.0(6) . .
C1C C5B C2C 50.6(10) . .
O2B' C6B O2B 22.8(19) . .
O2B' C6B C11' 17(3) . 3_666
O2B C6B C11' 6(3) . 3_666
O2B' C6B C2B 121.0(15) . .
O2B C6B C2B 139.4(14) . .
C11' C6B C2B 135.2(14) 3_666 .
O2B' C6B N2B' 112.7(12) . .
O2B C6B N2B' 98.1(14) . .
C11' C6B N2B' 101.5(15) 3_666 .
C2B C6B N2B' 122.4(9) . .
O2B' C6B N2B 127.3(14) . .
O2B C6B N2B 111.5(12) . .
C11' C6B N2B 115.5(14) 3_666 .
C2B C6B N2B 109.1(9) . .
N2B' C6B N2B 14.7(8) . .
O2B' C6B C11B 33.9(13) . 3_666
O2B C6B C11B 19.1(18) . 3_666
C11' C6B C11B 21.2(18) 3_666 3_666
C2B C6B C11B 154.9(12) . 3_666
N2B' C6B C11B 80.5(12) . 3_666
N2B C6B C11B 94.6(11) . 3_666
O2B' C6B C10' 68.2(14) . 3_666
O2B C6B C10' 49.5(13) . 3_666
C11' C6B C10' 53.9(10) 3_666 3_666
C2B C6B C10' 170.8(9) . 3_666
N2B' C6B C10' 49.2(8) . 3_666
N2B C6B C10' 62.1(7) . 3_666
C11B C6B C10' 34.3(9) 3_666 3_666
C8B' C9B O3B' 56(2) 3_666 .
C8B' C9B O3B 27(2) 3_666 .
O3B' C9B O3B 30.2(17) . .
C8B' C9B C4B 147(2) 3_666 .
O3B' C9B C4B 120.8(14) . .
O3B C9B C4B 136.5(15) . .
C8B' C9B N3B' 74.3(16) 3_666 .
O3B' C9B N3B' 115.7(14) . .
O3B C9B N3B' 97.3(16) . .
C4B C9B N3B' 123.0(10) . .
C8B' C9B N3B 94.9(14) 3_666 .
O3B' C9B N3B 124.9(16) . .
O3B C9B N3B 115.0(13) . .
C4B C9B N3B 108.1(8) . .
N3B' C9B N3B 22.0(14) . .
C8B' C9B C7B 48.0(14) 3_666 3_666
O3B' C9B C7B 98.9(14) . 3_666
O3B C9B C7B 73.5(14) . 3_666
C4B C9B C7B 137.3(12) . 3_666
N3B' C9B C7B 28.4(13) . 3_666
N3B C9B C7B 50.3(9) . 3_666
C8B' C9B C8B 51(2) 3_666 3_666
O3B' C9B C8B 101.4(19) . 3_666
O3B C9B C8B 72.2(19) . 3_666
C4B C9B C8B 105.9(12) . 3_666
N3B' C9B C8B 68.3(16) . 3_666
N3B C9B C8B 87.1(14) . 3_666
C7B C9B C8B 46.5(7) 3_666 3_666
C8B' C9B C7B' 48.2(11) 3_666 3_666
O3B' C9B C7B' 86.9(13) . 3_666
O3B C9B C7B' 68.2(13) . 3_666
C4B C9B C7B' 152.3(10) . 3_666
N3B' C9B C7B' 29.6(9) . 3_666
N3B C9B C7B' 47.4(8) . 3_666
C7B C9B C7B' 20.9(11) 3_666 3_666
C8B C9B C7B' 65.6(12) 3_666 3_666
C7B N2B C6B 112.5(13) . .
N2B C7B C8B 97.6(13) . .
N2B C7B C9B 74.7(12) . 3_666
C8B C7B C9B 67.5(18) . 3_666
C7B C8B C9B 66.0(16) . 3_666
C7B C8B C1S 137(3) . 2_655
C9B C8B C1S 122.2(16) 3_666 2_655
C9B N3B C10B 108.1(12) . .
N3B C10B C11B 123.6(16) . .
C10B C11B C6B 77.8(13) . 3_666
C6B N2B' C7B' 116.3(15) . .
N2B' C7B' C8B' 97.6(14) . .
N2B' C7B' C9B 73.9(11) . 3_666
C8B' C7B' C9B 33.0(14) . 3_666
C9B C8B' C7B' 99(2) 3_666 .
C9B N3B' C10' 144.9(17) . .
N3B' C10' C11' 123.9(16) . .
N3B' C10' C6B 76.7(12) . 3_666
C11' C10' C6B 47.4(13) . 3_666
C6B C11' C10' 78.7(14) 3_666 .
N1B N1C C1C 9.7(14) . .
C1B C1C N1C 124(2) . .
C1B C1C O1B 118.8(19) . .
N1C C1C O1B 7(2) . .
C1B C1C C2C 59.5(13) . .
N1C C1C C2C 176(2) . .
O1B C1C C2C 177(2) . .
C1B C1C C5B 131(2) . .
N1C C1C C5B 97.8(19) . .
O1B C1C C5B 104.5(17) . .
C2C C1C C5B 77.9(14) . .
C2B C2C C3B 69.6(9) . .
C2B C2C C1B 69.3(10) . .
C3B C2C C1B 132.8(16) . .
C2B C2C C1C 120.5(18) . .
C3B C2C C1C 145.9(19) . .
C1B C2C C1C 52.5(12) . .
C2B C2C C4B 120.6(14) . .
C3B C2C C4B 54.6(6) . .
C1B C2C C4B 139.1(16) . .
C1C C2C C4B 98.6(13) . .
C2B C2C N1B 120.1(15) . .
C3B C2C N1B 139.3(15) . .
C1B C2C N1B 54.4(6) . .
C1C C2C N1B 6.7(11) . .
C4B C2C N1B 93.7(9) . .
C2B C2C C5B 145.6(18) . .
C3B C2C C5B 100.5(11) . .
C1B C2C C5B 100.3(11) . .
C1C C2C C5B 51.5(11) . .
C4B C2C C5B 47.4(5) . .
N1B C2C C5B 47.3(5) . .
C1S C2S C1S' 51.2(15) . .
N1S C1S C1S' 109(3) . .
N1S C1S C2S 173(2) . .
C1S' C1S C2S 64.7(12) . .
N1S C1S C8B 79.6(16) . 2_645
C1S' C1S C8B 52.1(18) . 2_645
C2S C1S C8B 93.6(12) . 2_645
N1S' C1S' C1S 112(3) . .
N1S' C1S' C2S 176(4) . .
C1S C1S' C2S 64.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.358(9) .
C1 C2 1.370(10) .
C1 C40 1.526(11) .
C2 C3 1.397(10) .
C3 C4 1.364(10) .
C4 N1 1.387(9) .
C4 C5 1.484(10) .
C5 C15 1.517(9) .
C5 C6 1.529(9) .
C5 C14 1.565(9) .
C6 C11 1.372(10) .
C6 C7 1.387(9) .
C7 C8 1.391(10) .
C8 C9 1.383(10) .
C9 C10 1.383(10) .
C9 C12 1.417(10) .
C10 C11 1.371(10) .
C12 C13 1.206(10) .
C13 C34 1.376(11) 3_666
C15 N2 1.354(8) .
C15 C16 1.374(9) .
C16 C17 1.408(10) .
C17 C18 1.343(10) .
C18 N2 1.382(8) .
C18 C19 1.521(10) .
C19 C22 1.474(10) .
C19 C20 1.519(10) .
C19 C21 1.543(10) .
C22 N3 1.372(9) .
C22 C23 1.371(10) .
C23 C24 1.384(10) .
C24 C25 1.363(9) .
C25 N3 1.369(9) .
C25 C26 1.519(10) .
C26 C35 1.508(10) .
C26 C27 1.517(10) .
C26 C36 1.521(10) .
C27 C32 1.375(10) .
C27 C28 1.389(10) .
C28 C29 1.362(10) .
C29 C30 1.391(11) .
C30 C31 1.378(11) .
C30 C33 1.425(11) .
C31 C32 1.376(10) .
C33 C34 1.206(11) .
C34 C13 1.376(11) 3_666
C36 C37 1.335(10) .
C36 N4 1.383(9) .
C37 C38 1.423(11) .
C38 C39 1.351(11) .
C39 N4 1.357(9) .
C39 C40 1.512(10) .
C40 C42 1.534(11) .
C40 C41 1.537(11) .
O1B N1B 1.17(3) .
O1B C1C 1.37(4) .
N1B N1C 1.08(4) .
N1B C1B 1.3900 .
N1B C5B 1.3900 .
N1B C2C 1.653(17) .
C1B C1C 1.21(3) .
C1B C2C 1.317(18) .
C1B C2B 1.3900 .
C2B C2C 1.108(17) .
C2B C3B 1.3900 .
C2B C6B 1.450(5) .
C3B C2C 1.310(17) .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C4B C9B 1.449(5) .
C4B C2C 1.647(18) .
C5B C1C 1.44(2) .
C5B C2C 1.794(17) .
C6B O2B' 1.209(5) .
C6B O2B 1.212(5) .
C6B C11' 1.40(4) 3_666
C6B N2B' 1.467(5) .
C6B N2B 1.472(5) .
C6B C11B 1.75(3) 3_666
C6B C10' 1.87(3) 3_666
C9B C8B' 1.13(4) 3_666
C9B O3B' 1.20(2) .
C9B O3B 1.210(5) .
C9B N3B' 1.468(5) .
C9B N3B 1.469(5) .
C9B C7B 1.94(3) 3_666
C9B C8B 1.96(4) 3_666
C9B C7B' 2.04(3) 3_666
N2B C7B 1.471(4) .
C7B C8B 1.540(5) .
C7B C9B 1.94(3) 3_666
C8B C9B 1.96(4) 3_666
C8B C1S 2.04(4) 2_655
N3B C10B 1.470(4) .
C10B C11B 1.540(5) .
C11B C6B 1.75(3) 3_666
N2B' C7B' 1.470(4) .
C7B' C8B' 1.539(7) .
C7B' C9B 2.04(3) 3_666
C8B' C9B 1.13(4) 3_666
N3B' C10' 1.470(4) .
C10' C11' 1.539(7) .
C10' C6B 1.87(3) 3_666
C11' C6B 1.40(4) 3_666
N1C C1C 1.29(4) .
C1C C2C 1.42(3) .
C2S C1S 1.481(15) .
C2S C1S' 1.489(17) .
C1S N1S 1.167(16) .
C1S C1S' 1.28(4) .
C1S C8B 2.04(4) 2_645
C1S' N1S' 1.157(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.5(8) . .
C40 C1 C2 C3 -178.3(7) . .
C1 C2 C3 C4 1.5(8) . .
C2 C3 C4 N1 -0.9(7) . .
C2 C3 C4 C5 176.7(7) . .
C3 C4 C5 C15 103.5(8) . .
N1 C4 C5 C15 -79.3(7) . .
C3 C4 C5 C6 -131.6(8) . .
N1 C4 C5 C6 45.6(8) . .
C3 C4 C5 C14 -13.5(10) . .
N1 C4 C5 C14 163.7(6) . .
C4 C5 C6 C11 -149.4(6) . .
C15 C5 C6 C11 -25.6(9) . .
C14 C5 C6 C11 91.6(8) . .
C4 C5 C6 C7 32.0(9) . .
C15 C5 C6 C7 155.8(6) . .
C14 C5 C6 C7 -87.0(8) . .
C11 C6 C7 C8 2.6(11) . .
C5 C6 C7 C8 -178.8(6) . .
C6 C7 C8 C9 0.6(11) . .
C7 C8 C9 C10 -2.8(11) . .
C7 C8 C9 C12 173.5(7) . .
C8 C9 C10 C11 1.9(11) . .
C12 C9 C10 C11 -174.3(7) . .
C9 C10 C11 C6 1.3(11) . .
C7 C6 C11 C10 -3.6(10) . .
C5 C6 C11 C10 177.9(6) . .
C10 C9 C12 C13 84(9) . .
C8 C9 C12 C13 -93(9) . .
C9 C12 C13 C34 -114(26) . 3_666
C4 C5 C15 N2 76.5(8) . .
C6 C5 C15 N2 -48.5(9) . .
C14 C5 C15 N2 -165.7(6) . .
C4 C5 C15 C16 -101.0(9) . .
C6 C5 C15 C16 134.0(8) . .
C14 C5 C15 C16 16.8(11) . .
N2 C15 C16 C17 0.6(8) . .
C5 C15 C16 C17 178.4(7) . .
C15 C16 C17 C18 0.0(9) . .
C16 C17 C18 N2 -0.5(8) . .
C16 C17 C18 C19 176.4(8) . .
C17 C18 C19 C22 106.0(9) . .
N2 C18 C19 C22 -77.4(8) . .
C17 C18 C19 C20 -130.7(9) . .
N2 C18 C19 C20 45.9(9) . .
C17 C18 C19 C21 -13.1(11) . .
N2 C18 C19 C21 163.4(6) . .
C20 C19 C22 N3 -50.7(9) . .
C18 C19 C22 N3 72.9(8) . .
C21 C19 C22 N3 -169.0(6) . .
C20 C19 C22 C23 128.2(9) . .
C18 C19 C22 C23 -108.2(9) . .
C21 C19 C22 C23 9.9(11) . .
N3 C22 C23 C24 1.9(8) . .
C19 C22 C23 C24 -177.2(7) . .
C22 C23 C24 C25 -2.0(9) . .
C23 C24 C25 N3 1.3(8) . .
C23 C24 C25 C26 176.1(7) . .
C24 C25 C26 C35 -7.1(11) . .
N3 C25 C26 C35 167.1(6) . .
C24 C25 C26 C27 -126.0(8) . .
N3 C25 C26 C27 48.1(9) . .
C24 C25 C26 C36 111.0(9) . .
N3 C25 C26 C36 -74.8(8) . .
C35 C26 C27 C32 91.1(8) . .
C25 C26 C27 C32 -149.7(7) . .
C36 C26 C27 C32 -27.3(9) . .
C35 C26 C27 C28 -83.6(8) . .
C25 C26 C27 C28 35.6(9) . .
C36 C26 C27 C28 158.0(7) . .
C32 C27 C28 C29 3.1(11) . .
C26 C27 C28 C29 178.1(7) . .
C27 C28 C29 C30 -2.2(12) . .
C28 C29 C30 C31 0.9(12) . .
C28 C29 C30 C33 -179.6(8) . .
C29 C30 C31 C32 -0.7(12) . .
C33 C30 C31 C32 179.8(7) . .
C28 C27 C32 C31 -2.8(11) . .
C26 C27 C32 C31 -177.6(6) . .
C30 C31 C32 C27 1.7(12) . .
C31 C30 C33 C34 -44(38) . .
C29 C30 C33 C34 136(38) . .
C30 C33 C34 C13 88(53) . 3_666
C35 C26 C36 C37 14.2(11) . .
C27 C26 C36 C37 132.9(8) . .
C25 C26 C36 C37 -104.4(9) . .
C35 C26 C36 N4 -166.7(6) . .
C27 C26 C36 N4 -48.1(9) . .
C25 C26 C36 N4 74.6(8) . .
N4 C36 C37 C38 3.2(9) . .
C26 C36 C37 C38 -177.6(7) . .
C36 C37 C38 C39 -2.2(10) . .
C37 C38 C39 N4 0.2(9) . .
C37 C38 C39 C40 -179.6(8) . .
C38 C39 C40 C1 107.6(10) . .
N4 C39 C40 C1 -72.2(9) . .
C38 C39 C40 C42 -11.6(12) . .
N4 C39 C40 C42 168.6(7) . .
C38 C39 C40 C41 -130.7(9) . .
N4 C39 C40 C41 49.5(9) . .
N1 C1 C40 C39 76.7(8) . .
C2 C1 C40 C39 -107.0(8) . .
N1 C1 C40 C42 -163.8(6) . .
C2 C1 C40 C42 12.5(10) . .
N1 C1 C40 C41 -44.4(9) . .
C2 C1 C40 C41 131.9(8) . .
C2 C1 N1 C4 1.0(7) . .
C40 C1 N1 C4 178.1(6) . .
C3 C4 N1 C1 -0.1(7) . .
C5 C4 N1 C1 -178.0(6) . .
C16 C15 N2 C18 -0.9(8) . .
C5 C15 N2 C18 -179.0(6) . .
C17 C18 N2 C15 0.9(8) . .
C19 C18 N2 C15 -176.4(6) . .
C24 C25 N3 C22 -0.1(8) . .
C26 C25 N3 C22 -175.6(6) . .
C23 C22 N3 C25 -1.1(8) . .
C19 C22 N3 C25 178.1(6) . .
C38 C39 N4 C36 1.8(9) . .
C40 C39 N4 C36 -178.4(7) . .
C37 C36 N4 C39 -3.2(8) . .
C26 C36 N4 C39 177.6(6) . .
C1C O1B N1B N1C -142(26) . .
C1C O1B N1B C1B 58(7) . .
C1C O1B N1B C5B -120(7) . .
C1C O1B N1B C2C 3(6) . .
N1C N1B C1B C1C -117(7) . .
O1B N1B C1B C1C -114(7) . .
C5B N1B C1B C1C 64(7) . .
C2C N1B C1B C1C 46(7) . .
N1C N1B C1B C2C -163(3) . .
O1B N1B C1B C2C -160(2) . .
C5B N1B C1B C2C 18.5(10) . .
N1C N1B C1B C2B 179(3) . .
O1B N1B C1B C2B -178(2) . .
C5B N1B C1B C2B 0.0 . .
C2C N1B C1B C2B -18.5(10) . .
C1C C1B C2B C2C 13.9(18) . .
N1B C1B C2B C2C 24.3(13) . .
C1C C1B C2B C3B -10.4(15) . .
C2C C1B C2B C3B -24.3(13) . .
N1B C1B C2B C3B 0.0 . .
C1C C1B C2B C6B 172.3(19) . .
C2C C1B C2B C6B 158.4(19) . .
N1B C1B C2B C6B -177.3(11) . .
C1B C2B C3B C2C 24.4(13) . .
C6B C2B C3B C2C -159(2) . .
C2C C2B C3B C4B -24.4(13) . .
C1B C2B C3B C4B 0.0 . .
C6B C2B C3B C4B 176.9(13) . .
C2C C3B C4B C5B -18.6(10) . .
C2B C3B C4B C5B 0.0 . .
C2C C3B C4B C9B 164.6(17) . .
C2B C3B C4B C9B -176.8(14) . .
C2B C3B C4B C2C 18.6(10) . .
C3B C4B C5B N1B 0.0 . .
C9B C4B C5B N1B 177.2(12) . .
C2C C4B C5B N1B -14.9(8) . .
C3B C4B C5B C1C 8.5(13) . .
C9B C4B C5B C1C -174.3(17) . .
C2C C4B C5B C1C -6.4(14) . .
C3B C4B C5B C2C 14.9(8) . .
C9B C4B C5B C2C -167.8(15) . .
N1C N1B C5B C4B -179(2) . .
O1B N1B C5B C4B 178(2) . .
C1B N1B C5B C4B 0.0 . .
C2C N1B C5B C4B 14.9(8) . .
N1C N1B C5B C1C 139(6) . .
O1B N1B C5B C1C 136(6) . .
C1B N1B C5B C1C -42(5) . .
C2C N1B C5B C1C -27(5) . .
N1C N1B C5B C2C 166(3) . .
O1B N1B C5B C2C 163(2) . .
C1B N1B C5B C2C -14.9(8) . .
C2C C2B C6B O2B' 57(5) . .
C3B C2B C6B O2B' 171(2) . .
C1B C2B C6B O2B' -12(2) . .
C2C C2B C6B O2B 75(6) . .
C3B C2B C6B O2B -171(3) . .
C1B C2B C6B O2B 6(4) . .
C2C C2B C6B C11' 69(6) . 3_666
C3B C2B C6B C11' -178(4) . 3_666
C1B C2B C6B C11' -1(5) . 3_666
C2C C2B C6B N2B' -99(4) . .
C3B C2B C6B N2B' 15(2) . .
C1B C2B C6B N2B' -168.4(16) . .
C2C C2B C6B N2B -106(4) . .
C3B C2B C6B N2B 7.6(18) . .
C1B C2B C6B N2B -175.3(11) . .
C2C C2B C6B C11B 54(7) . 3_666
C3B C2B C6B C11B 168(4) . 3_666
C1B C2B C6B C11B -15(5) . 3_666
C2C C2B C6B C10' -121(9) . 3_666
C3B C2B C6B C10' -8(10) . 3_666
C1B C2B C6B C10' 169(9) . 3_666
C5B C4B C9B C8B' -48(4) . 3_666
C3B C4B C9B C8B' 129(4) . 3_666
C2C C4B C9B C8B' -158(5) . 3_666
C5B C4B C9B O3B' 26(2) . .
C3B C4B C9B O3B' -157(2) . .
C2C C4B C9B O3B' -84(5) . .
C5B C4B C9B O3B -7(3) . .
C3B C4B C9B O3B 170(3) . .
C2C C4B C9B O3B -117(5) . .
C5B C4B C9B N3B' -161.9(18) . .
C3B C4B C9B N3B' 15(2) . .
C2C C4B C9B N3B' 88(6) . .
C5B C4B C9B N3B -180.0(12) . .
C3B C4B C9B N3B -3.0(19) . .
C2C C4B C9B N3B 70(5) . .
C5B C4B C9B C7B -129.4(13) . 3_666
C3B C4B C9B C7B 48(2) . 3_666
C2C C4B C9B C7B 120(5) . 3_666
C5B C4B C9B C8B -87.8(13) . 3_666
C3B C4B C9B C8B 89.2(15) . 3_666
C2C C4B C9B C8B 162(5) . 3_666
C5B C4B C9B C7B' -155(3) . 3_666
C3B C4B C9B C7B' 22(4) . 3_666
C2C C4B C9B C7B' 94(6) . 3_666
O2B' C6B N2B C7B 3(3) . .
O2B C6B N2B C7B -16(3) . .
C11' C6B N2B C7B -11(4) 3_666 .
C2B C6B N2B C7B 164.9(18) . .
N2B' C6B N2B C7B 9(5) . .
C11B C6B N2B C7B -7(3) 3_666 .
C10' C6B N2B C7B -18(2) 3_666 .
C6B N2B C7B C8B -147(2) . .
C6B N2B C7B C9B 148.4(16) . 3_666
N2B C7B C8B C9B -69.9(17) . 3_666
N2B C7B C8B C1S 42(4) . 2_655
C9B C7B C8B C1S 112(3) 3_666 2_655
C8B' C9B N3B C10B 16(3) 3_666 .
O3B' C9B N3B C10B -35(3) . .
O3B C9B N3B C10B -2(3) . .
C4B C9B N3B C10B 172.4(18) . .
N3B' C9B N3B C10B 36(3) . .
C7B C9B N3B C10B 35.3(18) 3_666 .
C8B C9B N3B C10B 67(2) 3_666 .
C7B' C9B N3B C10B 8(2) 3_666 .
C9B N3B C10B C11B -159(3) . .
N3B C10B C11B C6B -1(3) . 3_666
O2B' C6B N2B' C7B' 37(3) . .
O2B C6B N2B' C7B' 19(3) . .
C11' C6B N2B' C7B' 24(4) 3_666 .
C2B C6B N2B' C7B' -165(2) . .
N2B C6B N2B' C7B' -138(8) . .
C11B C6B N2B' C7B' 26(3) 3_666 .
C10' C6B N2B' C7B' 10(2) 3_666 .
C6B N2B' C7B' C8B' 164(3) . .
C6B N2B' C7B' C9B 141(2) . 3_666
N2B' C7B' C8B' C9B -44(3) . 3_666
C8B' C9B N3B' C10' 38(5) 3_666 .
O3B' C9B N3B' C10' -1(6) . .
O3B C9B N3B' C10' 24(5) . .
C4B C9B N3B' C10' -173(4) . .
N3B C9B N3B' C10' -121(7) . .
C7B C9B N3B' C10' 57(4) 3_666 .
C8B C9B N3B' C10' 92(5) 3_666 .
C7B' C9B N3B' C10' 13(4) 3_666 .
C9B N3B' C10' C11' 160(5) . .
C9B N3B' C10' C6B 165(5) . 3_666
N3B' C10' C11' C6B 6(5) . 3_666
O1B N1B N1C C1C 42(28) . .
C1B N1B N1C C1C 64(7) . .
C5B N1B N1C C1C -117(8) . .
C2C N1B N1C C1C -11(8) . .
C2C C1B C1C N1C 177(3) . .
N1B C1B C1C N1C 45(6) . .
C2B C1B C1C N1C 166(2) . .
C2C C1B C1C O1B -178(3) . .
N1B C1B C1C O1B 50(6) . .
C2B C1B C1C O1B 171.1(16) . .
N1B C1B C1C C2C -132(7) . .
C2B C1B C1C C2C -11.1(15) . .
C2C C1B C1C C5B 35(3) . .
N1B C1B C1C C5B -97(8) . .
C2B C1B C1C C5B 23(3) . .
N1B N1C C1C C1B -99(9) . .
N1B N1C C1C O1B -141(26) . .
N1B N1C C1C C2C 43(33) . .
N1B N1C C1C C5B 53(7) . .
N1B O1B C1C C1B -106(8) . .
N1B O1B C1C N1C 34(24) . .
N1B O1B C1C C2C -154(57) . .
N1B O1B C1C C5B 49(6) . .
C4B C5B C1C C1B -23(3) . .
N1B C5B C1C C1B 119(7) . .
C2C C5B C1C C1B -30(2) . .
C4B C5B C1C N1C -172.0(18) . .
N1B C5B C1C N1C -31(5) . .
C2C C5B C1C N1C -179(3) . .
C4B C5B C1C O1B -173.8(14) . .
N1B C5B C1C O1B -32(5) . .
C2C C5B C1C O1B 179(2) . .
C4B C5B C1C C2C 7.3(16) . .
N1B C5B C1C C2C 149(6) . .
C1B C2B C2C C3B -156.2(12) . .
C6B C2B C2C C3B 125(4) . .
C3B C2B C2C C1B 156.2(12) . .
C6B C2B C2C C1B -79(4) . .
C3B C2B C2C C1C 144(2) . .
C1B C2B C2C C1C -12.5(16) . .
C6B C2B C2C C1C -91(5) . .
C3B C2B C2C C4B 20.5(10) . .
C1B C2B C2C C4B -136(2) . .
C6B C2B C2C C4B 146(3) . .
C3B C2B C2C N1B 136.0(19) . .
C1B C2B C2C N1B -20.3(9) . .
C6B C2B C2C N1B -99(4) . .
C3B C2B C2C C5B 79(2) . .
C1B C2B C2C C5B -78(2) . .
C6B C2B C2C C5B -156(3) . .
C4B C3B C2C C2B 158.3(11) . .
C2B C3B C2C C1B -30.9(13) . .
C4B C3B C2C C1B 127(2) . .
C2B C3B C2C C1C -115(4) . .
C4B C3B C2C C1C 44(3) . .
C2B C3B C2C C4B -158.3(11) . .
C2B C3B C2C N1B -113(3) . .
C4B C3B C2C N1B 45.4(18) . .
C2B C3B C2C C5B -145.7(17) . .
C4B C3B C2C C5B 12.6(6) . .
C1C C1B C2C C2B -166.5(18) . .
N1B C1B C2C C2B -158.4(11) . .
C1C C1B C2C C3B -135(3) . .
N1B C1B C2C C3B -127(2) . .
C2B C1B C2C C3B 31.0(13) . .
N1B C1B C2C C1C 8.1(15) . .
C2B C1B C2C C1C 166.5(18) . .
C1C C1B C2C C4B -53(2) . .
N1B C1B C2C C4B -45.1(16) . .
C2B C1B C2C C4B 113(2) . .
C1C C1B C2C N1B -8.1(15) . .
C2B C1B C2C N1B 158.4(11) . .
C1C C1B C2C C5B -20.5(16) . .
N1B C1B C2C C5B -12.5(6) . .
C2B C1B C2C C5B 145.9(16) . .
C1B C1C C2C C2B 14.7(18) . .
N1C C1C C2C C2B -129(35) . .
O1B C1C C2C C2B 63(53) . .
C5B C1C C2C C2B -139(2) . .
C1B C1C C2C C3B 113(3) . .
N1C C1C C2C C3B -30(37) . .
O1B C1C C2C C3B 162(50) . .
C5B C1C C2C C3B -41(3) . .
N1C C1C C2C C1B -144(36) . .
O1B C1C C2C C1B 48(52) . .
C5B C1C C2C C1B -154(2) . .
C1B C1C C2C C4B 148.0(17) . .
N1C C1C C2C C4B 4(36) . .
O1B C1C C2C C4B -164(52) . .
C5B C1C C2C C4B -5.8(13) . .
C1B C1C C2C N1B 104(10) . .
N1C C1C C2C N1B -40(31) . .
O1B C1C C2C N1B 152(59) . .
C5B C1C C2C N1B -50(9) . .
C1B C1C C2C C5B 154(2) . .
N1C C1C C2C C5B 10(35) . .
O1B C1C C2C C5B -158(53) . .
C5B C4B C2C C2B 139(2) . .
C3B C4B C2C C2B -23.7(11) . .
C9B C4B C2C C2B -106(5) . .
C5B C4B C2C C3B 163.1(9) . .
C9B C4B C2C C3B -82(5) . .
C5B C4B C2C C1B 46.1(17) . .
C3B C4B C2C C1B -117(2) . .
C9B C4B C2C C1B 161(4) . .
C5B C4B C2C C1C 6.1(13) . .
C3B C4B C2C C1C -157.0(19) . .
C9B C4B C2C C1C 121(5) . .
C5B C4B C2C N1B 10.8(5) . .
C3B C4B C2C N1B -152.3(14) . .
C9B C4B C2C N1B 125(5) . .
C3B C4B C2C C5B -163.1(9) . .
C9B C4B C2C C5B 114(5) . .
N1C N1B C2C C2B 109(9) . .
O1B N1B C2C C2B 91(6) . .
C1B N1B C2C C2B 23.5(11) . .
C5B N1B C2C C2B -139.7(18) . .
N1C N1B C2C C3B -157(8) . .
O1B N1B C2C C3B -176(5) . .
C1B N1B C2C C3B 117(2) . .
C5B N1B C2C C3B -46.4(19) . .
N1C N1B C2C C1B 86(9) . .
O1B N1B C2C C1B 67(5) . .
C5B N1B C2C C1B -163.2(9) . .
N1C N1B C2C C1C 14(11) . .
O1B N1B C2C C1C -4(9) . .
C1B N1B C2C C1C -71(9) . .
C5B N1B C2C C1C 125(9) . .
N1C N1B C2C C4B -122(9) . .
O1B N1B C2C C4B -141(5) . .
C1B N1B C2C C4B 152.3(14) . .
C5B N1B C2C C4B -10.9(6) . .
N1C N1B C2C C5B -111(9) . .
O1B N1B C2C C5B -130(5) . .
C1B N1B C2C C5B 163.2(9) . .
C4B C5B C2C C2B -83(2) . .
N1B C5B C2C C2B 82(2) . .
C1C C5B C2C C2B 89(3) . .
C4B C5B C2C C3B -13.9(7) . .
N1B C5B C2C C3B 151.3(15) . .
C1C C5B C2C C3B 158(2) . .
C4B C5B C2C C1B -151.4(14) . .
N1B C5B C2C C1B 13.8(7) . .
C1C C5B C2C C1B 20.8(17) . .
C4B C5B C2C C1C -172.2(17) . .
N1B C5B C2C C1C -7.0(15) . .
N1B C5B C2C C4B 165.2(8) . .
C1C C5B C2C C4B 172.2(17) . .
C4B C5B C2C N1B -165.2(8) . .
C1C C5B C2C N1B 7.0(15) . .
C1S' C2S C1S N1S 24(23) . .
C1S' C2S C1S C8B 45(2) . 2_645
N1S C1S C1S' N1S' 4(5) . .
C2S C1S C1S' N1S' -179(4) . .
C8B C1S C1S' N1S' 64(3) 2_645 .
N1S C1S C1S' C2S -177(2) . .
C8B C1S C1S' C2S -117(2) 2_645 .
C1S C2S C1S' N1S' 16(59) . .
