#------------------------------------------------------------------------------
#$Date: 2019-06-12 12:40:24 +0300 (Wed, 12 Jun 2019) $
#$Revision: 215894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551376.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_1551376
loop_
_publ_author_name
'Max J. Kory'
'Michael Worle'
'Thomas Weber'
'Payam Payamyar'
'Stan W. van de Poll'
'Julia Dshemuchadse'
'Nils Trapp'
'Dieter Schluter'
_publ_section_title
;
 Gram-scale synthesis of two-dimensional polymer crystals and their
 structure analysis by X-ray diffraction
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              779
_journal_page_last               784
_journal_paper_doi               10.1038/nchem.2007
_journal_volume                  6
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         '1.5(C96 H48 N12 O12), 3(C6 H4 N2)'
_chemical_formula_sum            'C162 H84 N24 O18'
_chemical_formula_weight         2654.53
_chemical_name_systematic
1,5,10-(1,8)trianthracena-2,4,5,8,9,11-hexaoxa-3,7(1,3,5)ditriazinabicyclo[3.3.3]undecaphane
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.5973(5)
_cell_length_b                   19.5973(5)
_cell_length_c                   27.8613(10)
_cell_measurement_reflns_used    9668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.670
_cell_measurement_theta_min      3.049
_cell_volume                     9266.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            121603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.968
_diffrn_reflns_theta_min         2.603
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0966 after correction.
The Ratio of minimum to maximum transmission is 0.7916.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             4104
_exptl_crystal_preparation
;
irradiated for 48 h with a bluie LED tempered 
for 72 h at 60 deg. C and 120 deg. C for 12 h, followed by an 
irradiation for 10 h and tempering at
140 deg. C for 4 h and an irradiation for 4h
;
_exptl_crystal_recrystallization_method 'crystallized from o-cyanopyridine'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Flack x determined using 8021 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.57(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1757
_refine_ls_number_reflns         25261
_refine_ls_number_restraints     3513
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3059
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                19378
_reflns_number_total             25261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2007-s5.cif
_cod_data_source_block           4
_cod_original_cell_volume        9266.7(6)
_cod_database_code               1551376
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N72, N72A}
{C65, C65A}
{C66, C66A}
{N71, C71A}
{C70, C70A}
{C69, C69A}
{C68, C68A}
{C67, N67A}
{N64, N64A}
{C57, C57A}
{C58, C58A}
{N63, C63A}
{C62, C62A}
{C61, C61A}
{C60, C60A}
{C59, N59A}
{N56, N56A}
{C49, C49A}
{C50, C50A}
{N55, C55A}
{C54, C54A}
{C53, C53A}
{C52, C52A}
{C51, N51A}
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uiso(N72) = Uiso(N72A)
Uiso(N71) = Uiso(C71A)
Uiso(N64) = Uiso(N64A)
Uiso(N63) = Uiso(C63A)
Uanis(N56) = Uanis(N56A)
Uanis(N55) = Uanis(C55A)
Uiso(C65) = Uiso(C65A)
Uiso(C66) = Uiso(C66A)
Uiso(C70) = Uiso(C70A)
Uiso(C69) = Uiso(C69A)
Uiso(C68) = Uiso(C68A)
Uiso(C67) = Uiso(N67A)
Uiso(C57) = Uiso(C57A)
Uiso(C58) = Uiso(C58A)
Uiso(C62) = Uiso(C62A)
Uiso(C61) = Uiso(C61A)
Uiso(C60) = Uiso(C60A)
Uiso(C59) = Uiso(N59A)
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C54) = Uanis(C54A)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
Uanis(C51) = Uanis(N51A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N56(0.5) N55(0.5) C49(0.5) C50(0.5) C54(0.5) H54(0.5) C53(0.5)
 H53(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5) N56A(0.5) N51A(0.5) C49A(0.5)
 C50A(0.5) C55A(0.5) H55A(0.5) C54A(0.5) H54A(0.5) C53A(0.5) H53A(0.5)
 C52A(0.5) H52A(0.5) N72(0.5) N71(0.5) C65(0.5) C66(0.5) C70(0.5) H70(0.5)
 C69(0.5) H69(0.5) C68(0.5) H68(0.5) C67(0.5) H67(0.5) N72A(0.5) N67A(0.5)
 C65A(0.5) C66A(0.5) C71A(0.5) H71A(0.5) C70A(0.5) H70A(0.5) C69A(0.5)
 H69A(0.5) C68A(0.5) H68A(0.5) N64(0.5) N63(0.5) C57(0.5) C58(0.5) C62(0.5)
 H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5) N64A(0.5)
 N59A(0.5) C57A(0.5) C58A(0.5) C63A(0.5) H63A(0.5) C62A(0.5) H62A(0.5)
 C61A(0.5) H61A(0.5) C60A(0.5) H60A(0.5)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C6A(H6A), C13(H13), C13A(H13A), C20(H20), C20A(H20A), C27(H27),
 C27A(H27A), C34(H34), C34A(H34A), C41(H41), C41A(H41A)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C8(H8), C8A(H8A),
 C9(H9), C9A(H9A), C10(H10), C10A(H10A), C16(H16), C16A(H16A), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C22(H22), C22A(H22A), C23(H23), C23A(H23A),
 C24(H24), C24A(H24A), C30(H30), C30A(H30A), C31(H31), C31A(H31A), C32(H32),
 C32A(H32A), C36(H36), C36A(H36A), C37(H37), C37A(H37A), C38(H38), C38A(H38A),
 C2B(H2B), C3B(H3B), C4B(H4B), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B),
 C13B(H13B), C16B(H16B), C17B(H17B), C18B(H18B), C20B(H20B), C22B(H22B),
 C23B(H23B), C24B(H24B), C27B(H27B), C30B(H30B), C31B(H31B), C32B(H32B),
 C34B(H34B), C36B(H36B), C37B(H37B), C38B(H38B), C41B(H41B), C54(H54), C53(H53),
  C52(H52), C51(H51), C55A(H55A), C54A(H54A), C53A(H53A), C52A(H52A), C70(H70),
 C69(H69), C68(H68), C67(H67), C71A(H71A), C70A(H70A), C69A(H69A), C68A(H68A),
 C62(H62), C61(H61), C60(H60), C59(H59), C63A(H63A), C62A(H62A), C61A(H61A),
 C60A(H60A)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4498(2) -0.0286(2) 0.52994(19) 0.0413(10) Uani 1 1 d . U . . .
O1A O 0.8258(3) -0.2320(3) 0.5147(2) 0.0501(12) Uani 1 1 d . U . . .
O2 O 0.4407(3) -0.0369(3) 0.3614(2) 0.0495(12) Uani 1 1 d . U . . .
O2A O 0.8266(3) -0.2029(3) 0.3451(2) 0.0530(13) Uani 1 1 d . U . . .
O3 O 0.3708(3) 0.1528(2) 0.5157(2) 0.0494(12) Uani 1 1 d . U . . .
O3A O 0.5767(3) -0.2751(3) 0.5262(2) 0.0488(12) Uani 1 1 d . U . . .
O4 O 0.3993(3) 0.1689(3) 0.3452(2) 0.0573(13) Uani 1 1 d . U . . .
O4A O 0.5680(3) -0.2802(3) 0.3545(2) 0.0533(13) Uani 1 1 d . U . . .
O5 O 0.1890(3) -0.1076(3) 0.5215(2) 0.0513(13) Uani 1 1 d . U . . .
O5A O 0.6205(3) -0.4802(3) 0.5229(2) 0.0512(13) Uani 1 1 d . U . . .
O6 O 0.1927(3) -0.0789(3) 0.3470(2) 0.0549(13) Uani 1 1 d . U . . .
O6A O 0.6453(3) -0.4635(3) 0.3522(2) 0.0559(14) Uani 1 1 d . U . . .
N1 N 0.4149(3) 0.0636(3) 0.5224(3) 0.0451(14) Uani 1 1 d . U . . .
N1A N 0.7059(3) -0.2480(3) 0.5201(3) 0.0458(13) Uani 1 1 d . U . . .
N2 N 0.2790(3) 0.0256(3) 0.5187(3) 0.0455(14) Uani 1 1 d . U . . .
N2A N 0.5945(3) -0.3778(3) 0.5247(3) 0.0489(14) Uani 1 1 d . U . . .
N3 N 0.3167(3) -0.0724(3) 0.5267(3) 0.0473(15) Uani 1 1 d . U . . .
N3A N 0.7241(3) -0.3591(3) 0.5184(2) 0.0444(13) Uani 1 1 d . U . . .
N4 N 0.4243(4) 0.0673(4) 0.3545(2) 0.0482(14) Uani 1 1 d . U . . .
N4A N 0.6998(3) -0.2383(4) 0.3497(2) 0.0473(13) Uani 1 1 d . U . . .
N5 N 0.2958(4) 0.0490(4) 0.3456(3) 0.0537(15) Uani 1 1 d . U . . .
N5A N 0.6022(4) -0.3732(4) 0.3521(3) 0.0519(15) Uani 1 1 d . U . . .
N6 N 0.3138(4) -0.0622(4) 0.3510(2) 0.0494(14) Uani 1 1 d . U . . .
N6A N 0.7382(3) -0.3359(4) 0.3486(3) 0.0496(14) Uani 1 1 d . U . . .
C1 C 0.4306(4) -0.1086(4) 0.5312(3) 0.0415(13) Uani 1 1 d . U . . .
C1A C 0.8796(4) -0.2588(4) 0.5085(3) 0.0490(15) Uani 1 1 d . U . . .
C2 C 0.4014(4) -0.1515(4) 0.5726(3) 0.0472(15) Uani 1 1 d . U . . .
H2 H 0.3914 -0.1288 0.5999 0.057 Uiso 1 1 calc R . . . .
C2A C 0.8897(4) -0.3050(4) 0.5440(3) 0.0557(17) Uani 1 1 d . U . . .
H2A H 0.8558 -0.3243 0.5711 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3868(4) -0.2281(4) 0.5738(3) 0.0495(15) Uani 1 1 d . U . . .
H3 H 0.3673 -0.2582 0.6023 0.059 Uiso 1 1 calc R . . . .
C3A C 0.9493(5) -0.3207(5) 0.5382(4) 0.0616(19) Uani 1 1 d . U . . .
H3A H 0.9566 -0.3517 0.5616 0.074 Uiso 1 1 calc R . . . .
C4 C 0.4005(4) -0.2615(4) 0.5334(3) 0.0446(14) Uani 1 1 d . U . . .
H4 H 0.3897 -0.3144 0.5343 0.054 Uiso 1 1 calc R . . . .
C4A C 1.0003(4) -0.2930(4) 0.4989(3) 0.0550(17) Uani 1 1 d . U . . .
H4A H 1.0422 -0.3040 0.4962 0.066 Uiso 1 1 calc R . . . .
C5 C 0.4303(4) -0.2168(4) 0.4916(3) 0.0416(13) Uani 1 1 d . U . . .
C5A C 0.9892(4) -0.2497(4) 0.4644(3) 0.0527(16) Uani 1 1 d . U . . .
C6 C 0.4482(4) -0.2488(4) 0.4466(3) 0.0426(13) Uani 1 1 d . U . . .
H6 H 0.4193 -0.3077 0.4482 0.051 Uiso 1 1 calc R . . . .
C6A C 1.0427(4) -0.2138(4) 0.4234(3) 0.0554(16) Uani 1 1 d . U . . .
H6A H 1.0741 -0.2408 0.4192 0.066 Uiso 1 1 calc R . . . .
C7 C 0.4188(4) -0.2232(4) 0.4038(3) 0.0433(13) Uani 1 1 d . U . . .
C7A C 0.9951(4) -0.2256(4) 0.3789(3) 0.0555(16) Uani 1 1 d . U . . .
C8 C 0.3797(4) -0.2737(4) 0.3659(3) 0.0487(15) Uani 1 1 d . U . . .
H8 H 0.3667 -0.3274 0.3668 0.058 Uiso 1 1 calc R . . . .
C8A C 1.0113(5) -0.2489(5) 0.3340(4) 0.0616(18) Uani 1 1 d . U . . .
H8A H 1.0535 -0.2596 0.3312 0.074 Uiso 1 1 calc R . . . .
C9 C 0.3600(5) -0.2433(5) 0.3262(3) 0.0567(17) Uani 1 1 d . U . . .
H9 H 0.3342 -0.2769 0.2996 0.068 Uiso 1 1 calc R . . . .
C9A C 0.9654(5) -0.2562(5) 0.2939(4) 0.065(2) Uani 1 1 d . U . . .
H9A H 0.9774 -0.2703 0.2637 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3770(5) -0.1664(5) 0.3245(3) 0.0548(17) Uani 1 1 d . U . . .
H10 H 0.3623 -0.1473 0.2973 0.066 Uiso 1 1 calc R . . . .
C10A C 0.9021(5) -0.2429(5) 0.2978(4) 0.0605(18) Uani 1 1 d . U . . .
H10A H 0.8702 -0.2484 0.2707 0.073 Uiso 1 1 calc R . . . .
C11 C 0.4154(4) -0.1170(5) 0.3627(3) 0.0499(15) Uani 1 1 d . U . . .
C11A C 0.8870(4) -0.2214(4) 0.3417(3) 0.0527(16) Uani 1 1 d . U . . .
C12 C 0.4356(4) -0.1451(4) 0.4028(3) 0.0458(14) Uani 1 1 d . U . . .
C12A C 0.9326(4) -0.2106(4) 0.3825(3) 0.0510(15) Uani 1 1 d . U . . .
C13 C 0.4813(4) -0.0922(4) 0.4448(3) 0.0429(13) Uani 1 1 d . U . . .
H13 H 0.4735 -0.0455 0.4448 0.052 Uiso 1 1 calc R . . . .
C13A C 0.9186(4) -0.1838(4) 0.4301(3) 0.0497(15) Uani 1 1 d . U . . .
H13A H 0.8632 -0.1940 0.4307 0.060 Uiso 1 1 calc R . . . .
C14 C 0.4451(4) -0.1394(4) 0.4901(3) 0.0412(13) Uani 1 1 d . U . . .
C14A C 0.9269(4) -0.2334(4) 0.4679(3) 0.0486(15) Uani 1 1 d . U . . .
C15 C 0.4510(4) 0.2139(4) 0.5195(3) 0.0526(16) Uani 1 1 d . U . . .
C15A C 0.6041(4) -0.1940(4) 0.5251(3) 0.0475(15) Uani 1 1 d . U . . .
C16 C 0.4862(6) 0.2266(5) 0.5635(4) 0.068(2) Uani 1 1 d . U . . .
H16 H 0.4590 0.1931 0.5898 0.082 Uiso 1 1 calc R . . . .
C16A C 0.6394(5) -0.1470(5) 0.5653(4) 0.0575(18) Uani 1 1 d . U . . .
H16A H 0.6513 -0.1679 0.5927 0.069 Uiso 1 1 calc R . . . .
C17 C 0.5614(6) 0.2885(5) 0.5691(5) 0.081(3) Uani 1 1 d . U . . .
H17 H 0.5863 0.3001 0.5996 0.098 Uiso 1 1 calc R . . . .
C17A C 0.6566(5) -0.0697(5) 0.5644(4) 0.0617(19) Uani 1 1 d . U . . .
H17A H 0.6810 -0.0366 0.5913 0.074 Uiso 1 1 calc R . . . .
C18 C 0.6015(5) 0.3350(4) 0.5282(4) 0.069(2) Uani 1 1 d . U . . .
H18 H 0.6550 0.3755 0.5309 0.083 Uiso 1 1 calc R . . . .
C18A C 0.6382(4) -0.0393(4) 0.5235(4) 0.0571(17) Uani 1 1 d . U . . .
H18A H 0.6500 0.0140 0.5230 0.068 Uiso 1 1 calc R . . . .
C19 C 0.5634(4) 0.3215(4) 0.4849(4) 0.0562(17) Uani 1 1 d . U . . .
C19A C 0.6027(4) -0.0877(4) 0.4841(3) 0.0492(15) Uani 1 1 d . U . . .
C20 C 0.6007(4) 0.3741(4) 0.4410(4) 0.0559(17) Uani 1 1 d . U . . .
H20 H 0.6592 0.4034 0.4451 0.067 Uiso 1 1 calc R . . . .
C20A C 0.5741(4) -0.0615(4) 0.4403(3) 0.0491(15) Uani 1 1 d . U . . .
H20A H 0.6029 -0.0026 0.4395 0.059 Uiso 1 1 calc R . . . .
C21 C 0.5808(4) 0.3237(4) 0.3977(4) 0.0626(19) Uani 1 1 d . U . . .
C21A C 0.5935(5) -0.0903(5) 0.3953(3) 0.0566(18) Uani 1 1 d . U . . .
C22 C 0.6332(5) 0.3358(5) 0.3600(4) 0.071(2) Uani 1 1 d . U . . .
H22 H 0.6866 0.3764 0.3630 0.086 Uiso 1 1 calc R . . . .
C22A C 0.6242(6) -0.0446(6) 0.3556(4) 0.069(2) Uani 1 1 d . U . . .
H22A H 0.6378 0.0093 0.3563 0.083 Uiso 1 1 calc R . . . .
C23 C 0.6099(6) 0.2913(5) 0.3192(5) 0.086(3) Uani 1 1 d . U . . .
H23 H 0.6468 0.2996 0.2946 0.103 Uiso 1 1 calc R . . . .
C23A C 0.6354(7) -0.0762(7) 0.3148(4) 0.081(3) Uani 1 1 d . U . . .
H23A H 0.6563 -0.0441 0.2871 0.098 Uiso 1 1 calc R . . . .
C24 C 0.5312(6) 0.2334(5) 0.3144(4) 0.069(2) Uani 1 1 d . U . . .
H24 H 0.5132 0.2026 0.2860 0.083 Uiso 1 1 calc R . . . .
C24A C 0.6165(6) -0.1555(6) 0.3131(4) 0.070(2) Uani 1 1 d . U . . .
H24A H 0.6226 -0.1780 0.2843 0.084 Uiso 1 1 calc R . . . .
C25 C 0.4801(5) 0.2216(4) 0.3510(4) 0.0581(18) Uani 1 1 d . U . . .
C25A C 0.5889(5) -0.1994(5) 0.3542(4) 0.0575(17) Uani 1 1 d . U . . .
C26 C 0.5021(4) 0.2633(4) 0.3923(4) 0.0542(16) Uani 1 1 d . U . . .
C26A C 0.5756(4) -0.1698(4) 0.3962(3) 0.0516(16) Uani 1 1 d . U . . .
C27 C 0.4452(4) 0.2525(4) 0.4325(3) 0.0471(14) Uani 1 1 d . U . . .
H27 H 0.3985 0.1982 0.4301 0.057 Uiso 1 1 calc R . . . .
C27A C 0.5415(4) -0.2171(4) 0.4415(3) 0.0457(14) Uani 1 1 d . U . . .
H27A H 0.5498 -0.2634 0.4409 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4858(4) 0.2597(4) 0.4801(3) 0.0497(15) Uani 1 1 d . U . . .
C28A C 0.5862(4) -0.1651(4) 0.4845(3) 0.0451(14) Uani 1 1 d . U . . .
C29 C 0.1301(3) -0.0866(4) 0.5226(3) 0.0457(14) Uani 1 1 d . U . . .
C29A C 0.5386(4) -0.5329(4) 0.5181(3) 0.0477(15) Uani 1 1 d . U . . .
C30 C 0.1135(4) -0.0646(4) 0.5666(3) 0.0533(16) Uani 1 1 d . U . . .
H30 H 0.1427 -0.0617 0.5945 0.064 Uiso 1 1 calc R . . . .
C30A C 0.4874(5) -0.5489(4) 0.5566(3) 0.0566(18) Uani 1 1 d . U . . .
H30A H 0.5058 -0.5204 0.5858 0.068 Uiso 1 1 calc R . . . .
C31 C 0.0533(4) -0.0471(4) 0.5688(3) 0.0544(17) Uani 1 1 d . U . . .
H31 H 0.0420 -0.0303 0.5982 0.065 Uiso 1 1 calc R . . . .
C31A C 0.4105(5) -0.6057(5) 0.5518(4) 0.0579(18) Uani 1 1 d . U . . .
H31A H 0.3746 -0.6159 0.5774 0.070 Uiso 1 1 calc R . . . .
C32 C 0.0091(4) -0.0541(4) 0.5280(3) 0.0512(16) Uani 1 1 d . U . . .
H32 H -0.0329 -0.0432 0.5299 0.061 Uiso 1 1 calc R . . . .
C32A C 0.3835(4) -0.6501(4) 0.5086(3) 0.0497(15) Uani 1 1 d . U . . .
H32A H 0.3300 -0.6905 0.5054 0.060 Uiso 1 1 calc R . . . .
C33 C 0.0264(4) -0.0772(4) 0.4839(3) 0.0468(14) Uani 1 1 d . U . . .
C33A C 0.4361(4) -0.6340(4) 0.4710(3) 0.0451(14) Uani 1 1 d . U . . .
C34 C -0.0220(4) -0.0905(4) 0.4390(3) 0.0481(15) Uani 1 1 d . U . . .
H34 H -0.0535 -0.0634 0.4426 0.058 Uiso 1 1 calc R . . . .
C34A C 0.4149(4) -0.6842(4) 0.4272(3) 0.0457(14) Uani 1 1 d . U . . .
H34A H 0.3563 -0.7136 0.4236 0.055 Uiso 1 1 calc R . . . .
C35 C 0.0338(4) -0.0548(4) 0.3971(3) 0.0520(16) Uani 1 1 d . U . . .
C35A C 0.4509(4) -0.6316(4) 0.3833(3) 0.0488(15) Uani 1 1 d . U . . .
C36 C 0.0226(4) -0.0129(4) 0.3610(3) 0.0525(16) Uani 1 1 d . U . . .
H36 H -0.0180 -0.0001 0.3643 0.063 Uiso 1 1 calc R . . . .
C36A C 0.4129(5) -0.6427(5) 0.3399(3) 0.0585(18) Uani 1 1 d . U . . .
H36A H 0.3594 -0.6830 0.3366 0.070 Uiso 1 1 calc R . . . .
C37 C 0.0690(5) 0.0107(5) 0.3203(4) 0.0618(19) Uani 1 1 d . U . . .
H37 H 0.0613 0.0405 0.2962 0.074 Uiso 1 1 calc R . . . .
C37A C 0.4532(5) -0.5948(5) 0.3008(4) 0.064(2) Uani 1 1 d . U . . .
H37A H 0.4272 -0.6036 0.2708 0.076 Uiso 1 1 calc R . . . .
C38 C 0.1283(5) -0.0100(5) 0.3150(4) 0.0586(18) Uani 1 1 d . U . . .
H38 H 0.1595 0.0033 0.2867 0.070 Uiso 1 1 calc R . . . .
C38A C 0.5290(6) -0.5356(5) 0.3054(4) 0.068(2) Uani 1 1 d . U . . .
H38A H 0.5562 -0.5034 0.2786 0.081 Uiso 1 1 calc R . . . .
C39 C 0.1391(4) -0.0500(5) 0.3520(3) 0.0526(16) Uani 1 1 d . U . . .
C39A C 0.5650(4) -0.5230(4) 0.3480(3) 0.0513(16) Uani 1 1 d . U . . .
C40 C 0.0951(4) -0.0720(4) 0.3942(3) 0.0494(15) Uani 1 1 d . U . . .
C40A C 0.5294(4) -0.5712(4) 0.3879(3) 0.0521(15) Uani 1 1 d . U . . .
C41 C 0.1029(4) -0.1206(4) 0.4329(3) 0.0502(15) Uani 1 1 d . U . . .
H41 H 0.1581 -0.1111 0.4325 0.060 Uiso 1 1 calc R . . . .
C41A C 0.5712(4) -0.5636(4) 0.4356(3) 0.0468(14) Uani 1 1 d . U . . .
H41A H 0.6178 -0.5093 0.4380 0.056 Uiso 1 1 calc R . . . .
C42 C 0.0887(4) -0.0934(4) 0.4806(3) 0.0469(14) Uani 1 1 d . U . . .
C42A C 0.5137(4) -0.5745(4) 0.4753(3) 0.0459(14) Uani 1 1 d . U . . .
C43 C 0.3901(4) -0.0131(4) 0.5265(3) 0.0417(14) Uani 1 1 d . U . . .
C43A C 0.7483(4) -0.2838(4) 0.5179(3) 0.0416(14) Uani 1 1 d . U . . .
C44 C 0.3560(4) 0.0780(4) 0.5188(3) 0.0431(15) Uani 1 1 d . U . . .
C44A C 0.6296(4) -0.2997(4) 0.5241(3) 0.0431(15) Uani 1 1 d . U . . .
C45 C 0.2648(4) -0.0476(4) 0.5220(3) 0.0452(16) Uani 1 1 d . U . . .
C45A C 0.6456(4) -0.4020(4) 0.5221(3) 0.0434(15) Uani 1 1 d . U . . .
C46 C 0.3896(5) -0.0109(4) 0.3554(3) 0.0491(15) Uani 1 1 d . U . . .
C46A C 0.7523(4) -0.2627(4) 0.3479(3) 0.0487(16) Uani 1 1 d . U . . .
C47 C 0.3733(5) 0.0921(4) 0.3485(3) 0.0498(16) Uani 1 1 d . U . . .
C47A C 0.6271(4) -0.2963(4) 0.3517(3) 0.0483(16) Uani 1 1 d . U . . .
C48 C 0.2698(5) -0.0286(4) 0.3481(3) 0.0493(16) Uani 1 1 d . U . . .
C48A C 0.6604(4) -0.3882(4) 0.3501(3) 0.0501(17) Uani 1 1 d . U . . .
O1B O 0.1752(4) 0.3650(4) 0.3851(3) 0.0740(17) Uani 1 1 d . U . . .
O2B O 0.1295(3) 0.3238(3) 0.5616(2) 0.0587(14) Uani 1 1 d . U . . .
O3B O -0.0881(4) 0.2617(4) 0.3732(3) 0.0767(18) Uani 1 1 d . U . . .
O4B O -0.1363(3) 0.2035(3) 0.5479(3) 0.0682(17) Uani 1 1 d . U . . .
O5B O 0.0661(4) 0.5217(4) 0.3977(2) 0.0694(16) Uani 1 1 d . U . . .
O6B O 0.0084(3) 0.4683(3) 0.5712(2) 0.0539(12) Uani 1 1 d . U . . .
N1B N 0.0454(5) 0.3105(5) 0.3788(3) 0.0701(19) Uani 1 1 d . U . . .
N2B N -0.0130(5) 0.3909(5) 0.3862(3) 0.072(2) Uani 1 1 d . U . . .
N3B N 0.1247(5) 0.4484(5) 0.3922(3) 0.0684(19) Uani 1 1 d . U . . .
N4B N -0.0012(4) 0.2611(4) 0.5536(3) 0.0581(17) Uani 1 1 d . U . . .
N5B N -0.0691(4) 0.3342(4) 0.5587(3) 0.0554(15) Uani 1 1 d . U . . .
N6B N 0.0703(4) 0.3998(4) 0.5658(3) 0.0516(14) Uani 1 1 d . U . . .
C1B C 0.2528(6) 0.4279(6) 0.3944(4) 0.068(2) Uani 1 1 d . U . . .
C2B C 0.3024(7) 0.4624(7) 0.3565(4) 0.075(2) Uani 1 1 d . U . . .
H2B H 0.2847 0.4475 0.3244 0.091 Uiso 1 1 calc R . . . .
C3B C 0.3797(7) 0.5200(7) 0.3661(5) 0.080(2) Uani 1 1 d . U . . .
H3B H 0.4153 0.5450 0.3402 0.096 Uiso 1 1 calc R . . . .
C4B C 0.4050(7) 0.5409(6) 0.4119(4) 0.072(2) Uani 1 1 d . U . . .
H4B H 0.4587 0.5788 0.4177 0.086 Uiso 1 1 calc R . . . .
C5B C 0.3521(5) 0.5066(5) 0.4517(4) 0.0627(18) Uani 1 1 d . U . . .
C6B C 0.3767(5) 0.5311(5) 0.4974(4) 0.0621(18) Uani 1 1 d . U . . .
H6B H 0.4286 0.5738 0.5025 0.074 Uiso 1 1 calc R . . . .
C7B C 0.3282(5) 0.4954(5) 0.5369(3) 0.0571(16) Uani 1 1 d . U . . .
C8B C 0.3517(5) 0.5195(4) 0.5842(3) 0.0561(16) Uani 1 1 d . U . . .
H8B H 0.4027 0.5633 0.5900 0.067 Uiso 1 1 calc R . . . .
C9B C 0.3040(5) 0.4821(5) 0.6221(4) 0.0605(18) Uani 1 1 d . U . . .
H9B H 0.3219 0.4998 0.6538 0.073 Uiso 1 1 calc R . . . .
C10B C 0.2279(5) 0.4172(5) 0.6148(4) 0.0592(17) Uani 1 1 d . U . . .
H10B H 0.1946 0.3912 0.6414 0.071 Uiso 1 1 calc R . . . .
C11B C 0.2028(4) 0.3922(4) 0.5694(3) 0.0538(16) Uani 1 1 d . U . . .
C12B C 0.2484(5) 0.4289(4) 0.5289(3) 0.0521(15) Uani 1 1 d . U . . .
C13B C 0.2235(5) 0.4063(5) 0.4821(4) 0.0610(17) Uani 1 1 d . U . . .
H13B H 0.1718 0.3640 0.4762 0.073 Uiso 1 1 calc R . . . .
C14B C 0.2745(6) 0.4457(5) 0.4428(4) 0.0622(18) Uani 1 1 d . U . . .
C15B C -0.1000(6) 0.1849(6) 0.3639(4) 0.074(2) Uani 1 1 d . U . . .
C16B C -0.0948(8) 0.1631(7) 0.3189(5) 0.091(3) Uani 1 1 d . U . . .
H16B H -0.0776 0.2003 0.2934 0.109 Uiso 1 1 calc R . . . .
C17B C -0.1150(9) 0.0846(8) 0.3100(5) 0.097(3) Uani 1 1 d . U . . .
H17B H -0.1115 0.0684 0.2784 0.117 Uiso 1 1 calc R . . . .
C18B C -0.1396(8) 0.0325(7) 0.3466(5) 0.089(3) Uani 1 1 d . U . . .
H18B H -0.1569 -0.0212 0.3395 0.107 Uiso 1 1 calc R . . . .
C19B C -0.1408(6) 0.0544(6) 0.3955(5) 0.076(2) Uani 1 1 d . U . . .
C20B C -0.1598(6) 0.0033(6) 0.4347(5) 0.078(2) Uani 1 1 d . U . . .
H20B H -0.1758 -0.0504 0.4289 0.094 Uiso 1 1 calc R . . . .
C21B C -0.1563(5) 0.0277(6) 0.4811(5) 0.075(2) Uani 1 1 d . U . . .
C22B C -0.1678(5) -0.0203(6) 0.5200(5) 0.080(2) Uani 1 1 d . U . . .
H22B H -0.1788 -0.0725 0.5137 0.095 Uiso 1 1 calc R . . . .
C23B C -0.1648(5) 0.0009(6) 0.5661(5) 0.081(2) Uani 1 1 d . U . . .
H23B H -0.1700 -0.0335 0.5917 0.097 Uiso 1 1 calc R . . . .
C24B C -0.1525(6) 0.0829(6) 0.5753(5) 0.081(2) Uani 1 1 d . U . . .
H24B H -0.1525 0.1002 0.6071 0.098 Uiso 1 1 calc R . . . .
C25B C -0.1420(5) 0.1289(5) 0.5390(5) 0.073(2) Uani 1 1 d . U . . .
C26B C -0.1420(5) 0.1070(5) 0.4898(5) 0.072(2) Uani 1 1 d . U . . .
C27B C -0.1250(5) 0.1582(5) 0.4517(4) 0.072(2) Uani 1 1 d . U . . .
H27B H -0.1152 0.2101 0.4576 0.086 Uiso 1 1 calc R . . . .
C28B C -0.1219(6) 0.1347(6) 0.4031(4) 0.073(2) Uani 1 1 d . U . . .
C29B C -0.0035(6) 0.5274(6) 0.3931(4) 0.067(2) Uani 1 1 d . U . . .
C30B C -0.0196(7) 0.5468(6) 0.3496(4) 0.070(2) Uani 1 1 d . U . . .
H30B H 0.0133 0.5546 0.3227 0.085 Uiso 1 1 calc R . . . .
C31B C -0.0889(7) 0.5552(6) 0.3457(4) 0.071(2) Uani 1 1 d . U . . .
H31B H -0.1018 0.5684 0.3155 0.085 Uiso 1 1 calc R . . . .
C32B C -0.1346(6) 0.5448(5) 0.3834(4) 0.069(2) Uani 1 1 d . U . . .
H32B H -0.1798 0.5501 0.3792 0.083 Uiso 1 1 calc R . . . .
C33B C -0.1183(6) 0.5257(5) 0.4302(4) 0.0622(18) Uani 1 1 d . U . . .
C34B C -0.1626(5) 0.5180(5) 0.4705(4) 0.0635(18) Uani 1 1 d . U . . .
H34B H -0.2070 0.5250 0.4669 0.076 Uiso 1 1 calc R . . . .
C35B C -0.1460(5) 0.5002(4) 0.5167(3) 0.0573(16) Uani 1 1 d . U . . .
C36B C -0.1854(5) 0.5002(4) 0.5590(4) 0.0604(17) Uani 1 1 d . U . . .
H36B H -0.2295 0.5079 0.5570 0.073 Uiso 1 1 calc R . . . .
C37B C -0.1616(6) 0.4896(5) 0.6019(4) 0.066(2) Uani 1 1 d . U . . .
H37B H -0.1892 0.4903 0.6297 0.079 Uiso 1 1 calc R . . . .
C38B C -0.0970(5) 0.4772(5) 0.6074(4) 0.0604(18) Uani 1 1 d . U . . .
H38B H -0.0805 0.4703 0.6382 0.072 Uiso 1 1 calc R . . . .
C39B C -0.0594(4) 0.4757(4) 0.5666(3) 0.0519(15) Uani 1 1 d . U . . .
C40B C -0.0779(4) 0.4896(4) 0.5199(3) 0.0528(15) Uani 1 1 d . U . . .
C41B C -0.0326(6) 0.4971(5) 0.4802(3) 0.0590(17) Uani 1 1 d . U . . .
H41B H 0.0106 0.4882 0.4834 0.071 Uiso 1 1 calc R . . . .
C42B C -0.0490(6) 0.5175(5) 0.4351(4) 0.0628(18) Uani 1 1 d . U . . .
C43B C 0.1136(6) 0.3769(6) 0.3856(3) 0.064(2) Uani 1 1 d . U . . .
C44B C -0.0149(6) 0.3221(6) 0.3794(4) 0.066(2) Uani 1 1 d . U . . .
C45B C 0.0558(6) 0.4495(5) 0.3916(4) 0.064(2) Uani 1 1 d . U . . .
C46B C 0.0639(4) 0.3293(4) 0.5606(3) 0.0532(17) Uani 1 1 d . U . . .
C47B C -0.0658(4) 0.2684(5) 0.5533(3) 0.0553(18) Uani 1 1 d . U . . .
C48B C 0.0013(4) 0.3967(4) 0.5646(3) 0.0514(16) Uani 1 1 d . U . . .
N56_a N 0.2070(7) 0.2304(6) 0.3391(4) 0.092(3) Uani 0.5 1 d . U P A 1
N55_a N 0.2062(5) 0.1642(5) 0.4514(4) 0.074(2) Uani 0.5 1 d . U P A 1
C49_a C 0.1837(7) 0.2064(6) 0.3781(5) 0.079(2) Uani 0.5 1 d . U P A 1
C50_a C 0.1598(6) 0.1833(5) 0.4258(4) 0.0693(19) Uani 0.5 1 d . U P A 1
C54_a C 0.1856(6) 0.1437(6) 0.4969(5) 0.079(2) Uani 0.5 1 d . U P A 1
H54_a H 0.2165 0.1283 0.5153 0.095 Uiso 0.5 1 calc R . P A 1
C53_a C 0.1225(6) 0.1434(5) 0.5192(4) 0.073(2) Uani 0.5 1 d . U P A 1
H53_a H 0.1126 0.1321 0.5525 0.088 Uiso 0.5 1 calc R . P A 1
C52_a C 0.0742(6) 0.1601(6) 0.4914(4) 0.073(2) Uani 0.5 1 d . U P A 1
H52_a H 0.0292 0.1585 0.5053 0.088 Uiso 0.5 1 calc R . P A 1
C51_a C 0.0910(5) 0.1789(6) 0.4438(4) 0.076(2) Uani 0.5 1 d . U P A 1
H51_a H 0.0574 0.1887 0.4239 0.092 Uiso 0.5 1 calc R . P A 1
N56A_b N 0.2070(7) 0.2304(6) 0.3391(4) 0.092(3) Uani 0.5 1 d . U P B 2
N51A_b N 0.0910(5) 0.1789(6) 0.4438(4) 0.076(2) Uani 0.5 1 d . U P B 2
C49A_b C 0.1837(7) 0.2064(6) 0.3781(5) 0.079(2) Uani 0.5 1 d . U P B 2
C50A_b C 0.1598(6) 0.1833(5) 0.4258(4) 0.0693(19) Uani 0.5 1 d . U P B 2
C55A_b C 0.2062(5) 0.1642(5) 0.4514(4) 0.074(2) Uani 0.5 1 d . U P B 2
H55A_b H 0.2511 0.1654 0.4377 0.089 Uiso 0.5 1 calc R . P B 2
C54A_b C 0.1856(6) 0.1437(6) 0.4969(5) 0.079(2) Uani 0.5 1 d . U P B 2
H54A_b H 0.2165 0.1283 0.5153 0.095 Uiso 0.5 1 calc R . P B 2
C53A_b C 0.1225(6) 0.1434(5) 0.5192(4) 0.073(2) Uani 0.5 1 d . U P B 2
H53A_b H 0.1126 0.1321 0.5525 0.088 Uiso 0.5 1 calc R . P B 2
C52A_b C 0.0742(6) 0.1601(6) 0.4914(4) 0.073(2) Uani 0.5 1 d . U P B 2
H52A_b H 0.0292 0.1585 0.5053 0.088 Uiso 0.5 1 calc R . P B 2
N72_a N 0.2480(15) 0.8400(15) 0.4312(8) 0.191(8) Uiso 0.5 1 d . U P C 1
N71_a N 0.1920(7) 0.7030(7) 0.5208(4) 0.081(3) Uiso 0.5 1 d . U P C 1
C65_a C 0.2227(12) 0.7649(12) 0.4471(7) 0.127(5) Uiso 0.5 1 d . U P C 1
C66_a C 0.2157(8) 0.7086(8) 0.4769(4) 0.083(3) Uiso 0.5 1 d . U P C 1
C70_a C 0.1806(7) 0.6418(7) 0.5471(4) 0.074(2) Uiso 0.5 1 d . U P C 1
H70_a H 0.1652 0.6383 0.5798 0.088 Uiso 0.5 1 calc R . P C 1
C69_a C 0.1911(7) 0.5839(7) 0.5275(4) 0.082(3) Uiso 0.5 1 d . U P C 1
H69_a H 0.1817 0.5395 0.5461 0.099 Uiso 0.5 1 calc R . P C 1
C68_a C 0.2139(8) 0.5899(8) 0.4829(5) 0.088(3) Uiso 0.5 1 d . U P C 1
H68_a H 0.2208 0.5488 0.4701 0.105 Uiso 0.5 1 calc R . P C 1
C67_a C 0.2285(7) 0.6509(7) 0.4538(4) 0.093(3) Uiso 0.5 1 d . U P C 1
H67_a H 0.2454 0.6549 0.4214 0.111 Uiso 0.5 1 calc R . P C 1
N72A_b N 0.2480(15) 0.8400(15) 0.4312(8) 0.191(8) Uiso 0.5 1 d . U P D 2
N67A_b N 0.2285(7) 0.6509(7) 0.4538(4) 0.093(3) Uiso 0.5 1 d . U P D 2
C65A_b C 0.2227(12) 0.7649(12) 0.4471(7) 0.127(5) Uiso 0.5 1 d . U P D 2
C66A_b C 0.2157(8) 0.7086(8) 0.4769(4) 0.083(3) Uiso 0.5 1 d . U P D 2
C71A_b C 0.1920(7) 0.7030(7) 0.5208(4) 0.081(3) Uiso 0.5 1 d . U P D 2
H71A_b H 0.1827 0.7423 0.5340 0.097 Uiso 0.5 1 calc R . P D 2
C70A_b C 0.1806(7) 0.6418(7) 0.5471(4) 0.074(2) Uiso 0.5 1 d . U P D 2
H70A_b H 0.1652 0.6383 0.5798 0.088 Uiso 0.5 1 calc R . P D 2
C69A_b C 0.1911(7) 0.5839(7) 0.5275(4) 0.082(3) Uiso 0.5 1 d . U P D 2
H69A_b H 0.1817 0.5395 0.5461 0.099 Uiso 0.5 1 calc R . P D 2
C68A_b C 0.2139(8) 0.5899(8) 0.4829(5) 0.088(3) Uiso 0.5 1 d . U P D 2
H68A_b H 0.2208 0.5488 0.4701 0.105 Uiso 0.5 1 calc R . P D 2
N64_a N 0.8162(9) 0.3325(9) 0.3170(5) 0.119(4) Uiso 0.5 1 d . U P E 1
N63_a N 0.7829(10) 0.3005(10) 0.4424(6) 0.124(5) Uiso 0.5 1 d . U P E 1
C57_a C 0.7902(8) 0.3048(8) 0.3519(5) 0.091(3) Uiso 0.5 1 d . U P E 1
C58_a C 0.7512(8) 0.2689(8) 0.3971(5) 0.090(3) Uiso 0.5 1 d . U P E 1
C62_a C 0.7438(11) 0.2688(11) 0.4817(6) 0.113(5) Uiso 0.5 1 d . U P E 1
H62_a H 0.7667 0.2922 0.5117 0.135 Uiso 0.5 1 calc R . P E 1
C61_a C 0.6649(13) 0.1976(13) 0.4810(8) 0.138(6) Uiso 0.5 1 d . U P E 1
H61_a H 0.6353 0.1733 0.5092 0.165 Uiso 0.5 1 calc R . P E 1
C60_a C 0.6382(13) 0.1698(12) 0.4349(7) 0.130(6) Uiso 0.5 1 d . U P E 1
H60_a H 0.5873 0.1248 0.4315 0.156 Uiso 0.5 1 calc R . P E 1
C59_a C 0.6818(8) 0.2040(8) 0.3936(4) 0.096(3) Uiso 0.5 1 d . U P E 1
H59_a H 0.6618 0.1809 0.3631 0.115 Uiso 0.5 1 calc R . P E 1
N64A_b N 0.8162(9) 0.3325(9) 0.3170(5) 0.119(4) Uiso 0.5 1 d . U P F 2
N59A_b N 0.6818(8) 0.2040(8) 0.3936(4) 0.096(3) Uiso 0.5 1 d . U P F 2
C57A_b C 0.7902(8) 0.3048(8) 0.3519(5) 0.091(3) Uiso 0.5 1 d . U P F 2
C58A_b C 0.7512(8) 0.2689(8) 0.3971(5) 0.090(3) Uiso 0.5 1 d . U P F 2
C63A_b C 0.7829(10) 0.3005(10) 0.4424(6) 0.124(5) Uiso 0.5 1 d . U P F 2
H63A_b H 0.8339 0.3459 0.4444 0.149 Uiso 0.5 1 calc R . P F 2
C62A_b C 0.7438(11) 0.2688(11) 0.4817(6) 0.113(5) Uiso 0.5 1 d . U P F 2
H62A_b H 0.7667 0.2922 0.5117 0.135 Uiso 0.5 1 calc R . P F 2
C61A_b C 0.6649(13) 0.1976(13) 0.4810(8) 0.138(6) Uiso 0.5 1 d . U P F 2
H61A_b H 0.6353 0.1733 0.5092 0.165 Uiso 0.5 1 calc R . P F 2
C60A_b C 0.6382(13) 0.1698(12) 0.4349(7) 0.130(6) Uiso 0.5 1 d . U P F 2
H60A_b H 0.5873 0.1248 0.4315 0.156 Uiso 0.5 1 calc R . P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C43 O1 C1 118.0(5) . .
C43A O1A C1A 120.2(5) . .
C46 O2 C11 121.3(6) . .
C46A O2A C11A 117.7(5) . .
C44 O3 C15 117.2(5) . .
C44A O3A C15A 118.6(5) . .
C47 O4 C25 118.6(6) . .
C47A O4A C25A 117.2(6) . .
C45 O5 C29 116.7(5) . .
C45A O5A C29A 117.5(5) . .
C48 O6 C39 119.5(6) . .
C48A O6A C39A 116.2(5) . .
C44 N1 C43 112.5(5) . .
C44A N1A C43A 111.3(6) . .
C45 N2 C44 112.3(5) . .
C45A N2A C44A 111.6(6) . .
C43 N3 C45 111.8(5) . .
C43A N3A C45A 111.3(6) . .
C47 N4 C46 112.4(6) . .
C47A N4A C46A 112.9(6) . .
C47 N5 C48 112.7(6) . .
C48A N5A C47A 112.7(6) . .
C46 N6 C48 113.0(6) . .
C46A N6A C48A 111.8(6) . .
C2 C1 O1 119.7(6) . .
C2 C1 C14 122.8(6) . .
C14 C1 O1 117.5(6) . .
O1A C1A C2A 121.5(8) . .
C14A C1A O1A 117.3(7) . .
C14A C1A C2A 121.0(7) . .
C1 C2 C3 118.8(7) . .
C3A C2A C1A 118.0(9) . .
C2 C3 C4 120.5(7) . .
C2A C3A C4A 122.4(8) . .
C3 C4 C5 119.8(6) . .
C5A C4A C3A 119.1(7) . .
C4 C5 C6 122.6(6) . .
C14 C5 C4 120.0(7) . .
C14 C5 C6 117.3(6) . .
C4A C5A C6A 123.1(7) . .
C4A C5A C14A 121.0(8) . .
C14A C5A C6A 115.9(7) . .
C5 C6 C27A 111.3(6) . .
C7 C6 C5 108.0(5) . .
C7 C6 C27A 110.3(6) . .
C5A C6A C7A 109.3(6) . .
C5A C6A C41 110.8(7) . 1_655
C7A C6A C41 110.7(7) . 1_655
C8 C7 C6 121.9(6) . .
C8 C7 C12 120.8(7) . .
C12 C7 C6 117.2(6) . .
C8A C7A C6A 123.8(7) . .
C12A C7A C6A 116.7(7) . .
C12A C7A C8A 119.4(8) . .
C7 C8 C9 118.0(7) . .
C9A C8A C7A 120.0(7) . .
C10 C9 C8 121.9(8) . .
C10A C9A C8A 120.5(9) . .
C9 C10 C11 119.4(8) . .
C11A C10A C9A 118.3(9) . .
C10 C11 O2 122.1(7) . .
C10 C11 C12 120.5(7) . .
C12 C11 O2 117.2(7) . .
C10A C11A O2A 118.5(8) . .
C10A C11A C12A 123.5(7) . .
C12A C11A O2A 117.7(7) . .
C7 C12 C13 117.9(6) . .
C11 C12 C7 119.5(7) . .
C11 C12 C13 122.4(6) . .
C7A C12A C13A 118.1(7) . .
C11A C12A C7A 118.1(8) . .
C11A C12A C13A 123.8(6) . .
C12 C13 C20A 111.4(6) . .
C14 C13 C12 106.8(5) . .
C14 C13 C20A 112.9(6) . .
C12A C13A C34 112.1(6) . 1_655
C14A C13A C12A 107.2(6) . .
C14A C13A C34 111.9(6) . 1_655
C1 C14 C5 118.1(7) . .
C1 C14 C13 123.9(6) . .
C5 C14 C13 117.9(6) . .
C1A C14A C5A 118.3(7) . .
C1A C14A C13A 122.4(6) . .
C5A C14A C13A 119.0(7) . .
C16 C15 O3 117.6(8) . .
C16 C15 C28 124.1(7) . .
C28 C15 O3 118.1(7) . .
C16A C15A O3A 120.9(7) . .
C28A C15A O3A 116.8(7) . .
C28A C15A C16A 121.9(6) . .
C15 C16 C17 119.0(9) . .
C17A C16A C15A 118.7(8) . .
C16 C17 C18 118.7(10) . .
C16A C17A C18A 120.3(8) . .
C19 C18 C17 120.4(7) . .
C19A C18A C17A 119.7(7) . .
C18 C19 C20 122.8(7) . .
C18 C19 C28 120.2(8) . .
C28 C19 C20 116.9(8) . .
C18A C19A C20A 122.8(6) . .
C28A C19A C18A 120.4(8) . .
C28A C19A C20A 116.6(7) . .
C19 C20 C41A 110.9(6) . 1_565
C21 C20 C19 109.0(6) . .
C21 C20 C41A 110.9(7) . 1_565
C19A C20A C13 110.3(6) . .
C21A C20A C13 112.1(7) . .
C21A C20A C19A 109.6(6) . .
C22 C21 C20 124.7(7) . .
C22 C21 C26 117.6(9) . .
C26 C21 C20 117.4(8) . .
C22A C21A C20A 122.9(7) . .
C22A C21A C26A 121.7(8) . .
C26A C21A C20A 115.4(7) . .
C23 C22 C21 122.2(8) . .
C21A C22A C23A 119.8(9) . .
C22 C23 C24 118.7(9) . .
C22A C23A C24A 121.1(9) . .
C25 C24 C23 119.2(10) . .
C25A C24A C23A 118.0(9) . .
C24 C25 O4 120.1(9) . .
C26 C25 O4 116.4(7) . .
C26 C25 C24 123.2(8) . .
C24A C25A O4A 120.4(8) . .
C24A C25A C26A 122.7(8) . .
C26A C25A O4A 116.8(7) . .
C21 C26 C27 117.2(8) . .
C25 C26 C21 119.0(8) . .
C25 C26 C27 123.7(7) . .
C21A C26A C27A 118.7(7) . .
C25A C26A C21A 116.7(7) . .
C25A C26A C27A 124.5(7) . .
C26 C27 C34A 110.3(6) . 1_565
C28 C27 C26 108.5(6) . .
C28 C27 C34A 112.5(6) . 1_565
C26A C27A C6 112.3(6) . .
C26A C27A C28A 108.4(6) . .
C28A C27A C6 110.3(6) . .
C15 C28 C19 117.4(8) . .
C15 C28 C27 125.1(6) . .
C19 C28 C27 117.3(7) . .
C15A C28A C27A 122.9(6) . .
C19A C28A C15A 119.1(7) . .
C19A C28A C27A 117.7(7) . .
C30 C29 O5 117.6(7) . .
C30 C29 C42 123.6(6) . .
C42 C29 O5 118.7(7) . .
C30A C29A O5A 121.2(7) . .
C42A C29A O5A 116.6(7) . .
C42A C29A C30A 121.8(6) . .
C31 C30 C29 118.4(8) . .
C31A C30A C29A 119.2(8) . .
C30 C31 C32 120.3(8) . .
C30A C31A C32A 120.3(8) . .
C31 C32 C33 120.3(6) . .
C33A C32A C31A 119.4(7) . .
C32 C33 C34 123.1(6) . .
C32 C33 C42 120.3(7) . .
C42 C33 C34 116.5(7) . .
C32A C33A C34A 122.4(6) . .
C42A C33A C32A 120.4(7) . .
C42A C33A C34A 116.9(6) . .
C33 C34 C13A 110.9(6) . 1_455
C35 C34 C13A 110.3(6) . 1_455
C35 C34 C33 108.2(6) . .
C33A C34A C27 109.8(6) . 1_545
C33A C34A C35A 109.2(6) . .
C35A C34A C27 111.5(6) . 1_545
C36 C35 C34 122.9(6) . .
C36 C35 C40 120.6(8) . .
C40 C35 C34 116.3(7) . .
C36A C35A C34A 124.4(6) . .
C36A C35A C40A 119.5(8) . .
C40A C35A C34A 116.0(7) . .
C37 C36 C35 121.4(7) . .
C35A C36A C37A 119.9(8) . .
C36 C37 C38 119.2(8) . .
C38A C37A C36A 120.8(9) . .
C39 C38 C37 117.8(8) . .
C39A C38A C37A 119.3(9) . .
C38 C39 O6 120.4(8) . .
C38 C39 C40 124.2(7) . .
C40 C39 O6 115.1(7) . .
C38A C39A O6A 119.3(8) . .
C38A C39A C40A 122.8(7) . .
C40A C39A O6A 117.7(7) . .
C35 C40 C41 118.9(7) . .
C39 C40 C35 116.6(7) . .
C39 C40 C41 124.1(6) . .
C35A C40A C41A 118.1(7) . .
C39A C40A C35A 117.7(8) . .
C39A C40A C41A 124.2(6) . .
C40 C41 C6A 110.4(6) . 1_455
C40 C41 C42 108.3(6) . .
C42 C41 C6A 112.4(6) . 1_455
C40A C41A C20 113.0(6) . 1_545
C42A C41A C20 110.6(6) . 1_545
C42A C41A C40A 107.2(6) . .
C29 C42 C33 117.0(7) . .
C29 C42 C41 124.8(6) . .
C33 C42 C41 118.1(7) . .
C29A C42A C41A 121.7(6) . .
C33A C42A C29A 118.9(7) . .
C33A C42A C41A 118.9(7) . .
N1 C43 O1 113.0(5) . .
N3 C43 O1 119.1(5) . .
N3 C43 N1 127.9(5) . .
N1A C43A O1A 112.0(6) . .
N3A C43A O1A 119.2(6) . .
N3A C43A N1A 128.8(6) . .
N1 C44 O3 120.1(5) . .
N1 C44 N2 127.4(5) . .
N2 C44 O3 112.5(5) . .
N1A C44A O3A 120.4(6) . .
N1A C44A N2A 128.2(6) . .
N2A C44A O3A 111.4(5) . .
N2 C45 O5 119.1(5) . .
N2 C45 N3 128.1(6) . .
N3 C45 O5 112.8(5) . .
N2A C45A O5A 119.9(6) . .
N2A C45A N3A 128.7(6) . .
N3A C45A O5A 111.4(6) . .
N4 C46 O2 113.0(7) . .
N6 C46 O2 119.5(6) . .
N6 C46 N4 127.6(7) . .
N4A C46A O2A 112.5(6) . .
N6A C46A O2A 119.9(6) . .
N6A C46A N4A 127.6(7) . .
N4 C47 O4 119.5(7) . .
N5 C47 O4 112.8(6) . .
N5 C47 N4 127.7(7) . .
N4A C47A O4A 119.3(6) . .
N4A C47A N5A 127.5(6) . .
N5A C47A O4A 113.2(6) . .
O6 C48 N5 119.1(6) . .
N6 C48 O6 114.4(6) . .
N6 C48 N5 126.5(7) . .
N5A C48A O6A 120.1(6) . .
N5A C48A N6A 127.5(7) . .
N6A C48A O6A 112.3(6) . .
C43B O1B C1B 120.8(7) . .
C46B O2B C11B 119.2(6) . .
C44B O3B C15B 119.7(7) . .
C47B O4B C25B 120.4(6) . .
C45B O5B C29B 115.2(8) . .
C48B O6B C39B 118.6(6) . .
C44B N1B C43B 112.4(8) . .
C45B N2B C44B 114.2(8) . .
C43B N3B C45B 112.2(8) . .
C46B N4B C47B 112.1(7) . .
C48B N5B C47B 112.2(6) . .
C48B N6B C46B 112.6(6) . .
C2B C1B O1B 118.5(10) . .
C2B C1B C14B 124.6(10) . .
C14B C1B O1B 116.7(9) . .
C1B C2B C3B 118.1(11) . .
C4B C3B C2B 120.8(11) . .
C3B C4B C5B 121.0(11) . .
C6B C5B C4B 120.7(9) . .
C6B C5B C14B 120.4(9) . .
C14B C5B C4B 118.8(10) . .
C5B C6B C7B 121.9(9) . .
C6B C7B C8B 123.2(8) . .
C6B C7B C12B 118.8(9) . .
C8B C7B C12B 118.0(8) . .
C9B C8B C7B 121.9(7) . .
C8B C9B C10B 120.6(9) . .
C11B C10B C9B 119.4(8) . .
C10B C11B O2B 120.1(8) . .
C10B C11B C12B 122.9(8) . .
C12B C11B O2B 116.9(8) . .
C11B C12B C7B 117.2(8) . .
C13B C12B C7B 118.5(8) . .
C13B C12B C11B 124.3(8) . .
C12B C13B C14B 120.8(9) . .
C1B C14B C5B 116.4(9) . .
C1B C14B C13B 124.1(9) . .
C5B C14B C13B 119.5(9) . .
C16B C15B O3B 120.5(11) . .
C16B C15B C28B 123.7(10) . .
C28B C15B O3B 115.7(10) . .
C15B C16B C17B 119.2(13) . .
C18B C17B C16B 119.6(13) . .
C17B C18B C19B 123.0(10) . .
C18B C19B C28B 115.6(11) . .
C20B C19B C18B 124.5(10) . .
C20B C19B C28B 119.9(11) . .
C21B C20B C19B 122.5(9) . .
C20B C21B C22B 122.7(10) . .
C20B C21B C26B 118.7(11) . .
C22B C21B C26B 118.5(11) . .
C23B C22B C21B 125.1(11) . .
C22B C23B C24B 116.5(11) . .
C25B C24B C23B 119.2(13) . .
O4B C25B C26B 117.3(9) . .
C24B C25B O4B 118.6(11) . .
C24B C25B C26B 123.9(10) . .
C25B C26B C21B 116.7(10) . .
C27B C26B C21B 119.7(11) . .
C27B C26B C25B 123.5(9) . .
C26B C27B C28B 121.5(9) . .
C15B C28B C19B 118.6(10) . .
C15B C28B C27B 124.1(9) . .
C27B C28B C19B 117.3(11) . .
C30B C29B O5B 117.9(9) . .
C30B C29B C42B 123.7(9) . .
C42B C29B O5B 118.2(8) . .
C29B C30B C31B 117.6(10) . .
C32B C31B C30B 121.3(9) . .
C31B C32B C33B 122.5(9) . .
C32B C33B C42B 117.1(9) . .
C34B C33B C32B 123.9(9) . .
C34B C33B C42B 118.9(8) . .
C33B C34B C35B 123.9(8) . .
C34B C35B C40B 115.7(8) . .
C36B C35B C34B 124.6(8) . .
C36B C35B C40B 119.3(8) . .
C37B C36B C35B 121.0(8) . .
C36B C37B C38B 122.5(9) . .
C39B C38B C37B 117.1(9) . .
O6B C39B C40B 116.6(7) . .
C38B C39B O6B 118.3(8) . .
C38B C39B C40B 124.7(8) . .
C39B C40B C35B 115.3(8) . .
C41B C40B C35B 121.5(8) . .
C41B C40B C39B 123.1(7) . .
C40B C41B C42B 121.5(8) . .
C29B C42B C33B 117.7(8) . .
C41B C42B C29B 123.8(8) . .
C41B C42B C33B 118.4(9) . .
N1B C43B O1B 112.3(8) . .
N3B C43B O1B 120.2(9) . .
N3B C43B N1B 127.5(8) . .
O3B C44B N2B 112.7(8) . .
N1B C44B O3B 120.4(7) . .
N1B C44B N2B 126.9(10) . .
O5B C45B N3B 112.9(8) . .
N2B C45B O5B 120.2(8) . .
N2B C45B N3B 126.9(8) . .
N4B C46B O2B 113.5(7) . .
N4B C46B N6B 127.6(7) . .
N6B C46B O2B 118.9(7) . .
O4B C47B N4B 118.6(7) . .
N5B C47B O4B 113.9(7) . .
N5B C47B N4B 127.5(7) . .
N5B C48B O6B 119.8(7) . .
N5B C48B N6B 128.1(7) . .
N6B C48B O6B 112.0(6) . .
C54_a N55_a C50_a 116.4(9) . .
N56_a C49_a C50_a 175.9(13) . .
N55_a C50_a C49_a 115.4(9) . .
N55_a C50_a C51_a 123.8(11) . .
C51_a C50_a C49_a 120.8(10) . .
N55_a C54_a C53_a 124.4(10) . .
C54_a C53_a C52_a 117.6(11) . .
C51_a C52_a C53_a 120.3(10) . .
C52_a C51_a C50_a 117.2(10) . .
C66_a N71_a C70_a 119.4(11) . .
C66_a C65_a N72_a 157(2) . .
N71_a C66_a C65_a 122.9(14) . .
N71_a C66_a C67_a 123.9(12) . .
C65_a C66_a C67_a 112.9(13) . .
N71_a C70_a C69_a 120.2(11) . .
C68_a C69_a C70_a 119.7(12) . .
C69_a C68_a C67_a 124.1(13) . .
C68_a C67_a C66_a 112.7(11) . .
C62_a N63_a C58_a 121.2(17) . .
N64_a C57_a C58_a 176.0(17) . .
N63_a C58_a C57_a 123.5(13) . .
C59_a C58_a N63_a 120.4(13) . .
C59_a C58_a C57_a 116.1(12) . .
N63_a C62_a C61_a 122.0(17) . .
C60_a C61_a C62_a 113.1(18) . .
C59_a C60_a C61_a 123.8(19) . .
C58_a C59_a C60_a 119.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.419(7) .
O1 C43 1.350(7) .
O1A C1A 1.404(8) .
O1A C43A 1.343(7) .
O2 C11 1.391(9) .
O2 C46 1.343(9) .
O2A C11A 1.404(8) .
O2A C46A 1.339(9) .
O3 C15 1.426(7) .
O3 C44 1.346(7) .
O3A C15A 1.401(7) .
O3A C44A 1.345(8) .
O4 C25 1.401(10) .
O4 C47 1.329(9) .
O4A C25A 1.423(10) .
O4A C47A 1.347(8) .
O5 C29 1.404(7) .
O5 C45 1.358(7) .
O5A C29A 1.414(8) .
O5A C45A 1.355(7) .
O6 C39 1.428(8) .
O6 C48 1.329(9) .
O6A C39A 1.419(8) .
O6A C48A 1.353(9) .
N1 C43 1.333(8) .
N1 C44 1.323(8) .
N1A C43A 1.330(9) .
N1A C44A 1.326(8) .
N2 C44 1.334(8) .
N2 C45 1.320(8) .
N2A C44A 1.328(9) .
N2A C45A 1.306(9) .
N3 C43 1.322(8) .
N3 C45 1.337(8) .
N3A C43A 1.306(8) .
N3A C45A 1.339(9) .
N4 C46 1.329(10) .
N4 C47 1.324(9) .
N4A C46A 1.336(9) .
N4A C47A 1.306(10) .
N5 C47 1.320(10) .
N5 C48 1.342(10) .
N5A C47A 1.332(10) .
N5A C48A 1.314(9) .
N6 C46 1.319(10) .
N6 C48 1.323(10) .
N6A C46A 1.318(9) .
N6A C48A 1.347(9) .
C1 C2 1.372(11) .
C1 C14 1.389(10) .
C1A C2A 1.420(12) .
C1A C14A 1.386(12) .
C2 C3 1.382(9) .
C2A C3A 1.359(12) .
C3 C4 1.393(11) .
C3A C4A 1.395(13) .
C4 C5 1.399(11) .
C4A C5A 1.369(12) .
C5 C6 1.517(10) .
C5 C14 1.395(8) .
C5A C6A 1.469(12) .
C5A C14A 1.411(9) .
C6 C7 1.516(10) .
C6 C27A 1.618(9) .
C6A C7A 1.499(12) .
C6A C41 1.626(10) 1_655
C7 C8 1.387(11) .
C7 C12 1.395(9) .
C7A C8A 1.421(13) .
C7A C12A 1.399(10) .
C8 C9 1.398(12) .
C8A C9A 1.396(14) .
C9 C10 1.373(12) .
C9A C10A 1.394(12) .
C10 C11 1.382(12) .
C10A C11A 1.374(13) .
C11 C12 1.386(11) .
C11A C12A 1.395(12) .
C12 C13 1.521(11) .
C12A C13A 1.500(12) .
C13 C14 1.515(10) .
C13 C20A 1.610(9) .
C13A C14A 1.498(11) .
C13A C34 1.623(9) 1_655
C15 C16 1.366(13) .
C15 C28 1.367(12) .
C15A C16A 1.394(12) .
C15A C28A 1.385(11) .
C16 C17 1.371(12) .
C16A C17A 1.378(11) .
C17 C18 1.423(16) .
C17A C18A 1.413(13) .
C18 C19 1.374(14) .
C18A C19A 1.388(12) .
C19 C20 1.529(13) .
C19 C28 1.398(9) .
C19A C20A 1.536(11) .
C19A C28A 1.384(9) .
C20 C21 1.482(13) .
C20 C41A 1.598(9) 1_565
C20A C21A 1.499(12) .
C21 C22 1.403(13) .
C21 C26 1.407(10) .
C21A C22A 1.360(12) .
C21A C26A 1.416(10) .
C22 C23 1.366(17) .
C22A C23A 1.363(15) .
C23 C24 1.391(14) .
C23A C24A 1.408(15) .
C24 C25 1.364(13) .
C24A C25A 1.370(13) .
C25 C26 1.351(13) .
C25A C26A 1.388(12) .
C26 C27 1.520(11) .
C26A C27A 1.509(11) .
C27 C28 1.514(12) .
C27 C34A 1.629(9) 1_565
C27A C28A 1.533(11) .
C29 C30 1.392(12) .
C29 C42 1.392(11) .
C29A C30A 1.394(12) .
C29A C42A 1.390(11) .
C30 C31 1.385(10) .
C30A C31A 1.361(11) .
C31 C32 1.392(12) .
C31A C32A 1.424(13) .
C32 C33 1.407(12) .
C32A C33A 1.390(11) .
C33 C34 1.512(11) .
C33 C42 1.409(8) .
C33A C34A 1.492(11) .
C33A C42A 1.383(9) .
C34 C13A 1.623(9) 1_455
C34 C35 1.512(11) .
C34A C27 1.629(9) 1_545
C34A C35A 1.525(11) .
C35 C36 1.386(12) .
C35 C40 1.402(9) .
C35A C36A 1.378(12) .
C35A C40A 1.401(9) .
C36 C37 1.380(13) .
C36A C37A 1.396(13) .
C37 C38 1.417(11) .
C37A C38A 1.359(13) .
C38 C39 1.374(13) .
C38A C39A 1.342(14) .
C39 C40 1.392(12) .
C39A C40A 1.398(12) .
C40 C41 1.498(11) .
C40A C41A 1.528(12) .
C41 C6A 1.626(10) 1_455
C41 C42 1.510(12) .
C41A C20 1.598(9) 1_545
C41A C42A 1.515(11) .
O1B C1B 1.423(13) .
O1B C43B 1.339(11) .
O2B C11B 1.407(9) .
O2B C46B 1.345(9) .
O3B C15B 1.427(11) .
O3B C44B 1.338(12) .
O4B C25B 1.431(11) .
O4B C47B 1.339(9) .
O5B C29B 1.429(11) .
O5B C45B 1.335(10) .
O6B C39B 1.414(9) .
O6B C48B 1.353(9) .
N1B C43B 1.333(13) .
N1B C44B 1.310(11) .
N2B C44B 1.344(11) .
N2B C45B 1.269(13) .
N3B C43B 1.319(12) .
N3B C45B 1.362(12) .
N4B C46B 1.321(10) .
N4B C47B 1.344(10) .
N5B C47B 1.331(10) .
N5B C48B 1.319(10) .
N6B C46B 1.331(10) .
N6B C48B 1.323(10) .
C1B C2B 1.365(15) .
C1B C14B 1.405(14) .
C2B C3B 1.389(17) .
C3B C4B 1.357(17) .
C4B C5B 1.436(14) .
C5B C6B 1.362(14) .
C5B C14B 1.408(13) .
C6B C7B 1.393(12) .
C7B C8B 1.398(13) .
C7B C12B 1.468(11) .
C8B C9B 1.356(13) .
C9B C10B 1.409(12) .
C10B C11B 1.357(13) .
C11B C12B 1.396(12) .
C12B C13B 1.385(13) .
C13B C14B 1.422(13) .
C15B C16B 1.344(17) .
C15B C28B 1.388(17) .
C16B C17B 1.404(15) .
C17B C18B 1.35(2) .
C18B C19B 1.434(18) .
C19B C20B 1.400(17) .
C19B C28B 1.442(13) .
C20B C21B 1.368(17) .
C21B C22B 1.378(17) .
C21B C26B 1.454(13) .
C22B C23B 1.343(18) .
C23B C24B 1.523(15) .
C24B C25B 1.301(16) .
C25B C26B 1.438(17) .
C26B C27B 1.382(16) .
C27B C28B 1.440(16) .
C29B C30B 1.352(14) .
C29B C42B 1.424(14) .
C30B C31B 1.452(14) .
C31B C32B 1.328(15) .
C32B C33B 1.436(14) .
C33B C34B 1.380(14) .
C33B C42B 1.451(13) .
C34B C35B 1.413(13) .
C35B C36B 1.410(14) .
C35B C40B 1.452(11) .
C36B C37B 1.336(15) .
C37B C38B 1.410(13) .
C38B C39B 1.362(13) .
C39B C40B 1.414(12) .
C40B C41B 1.380(13) .
C41B C42B 1.404(13) .
N56_a C49_a 1.181(15) .
N55_a C50_a 1.345(14) .
N55_a C54_a 1.332(16) .
C49_a C50_a 1.406(17) .
C50_a C51_a 1.401(13) .
C54_a C53_a 1.380(15) .
C53_a C52_a 1.384(15) .
C52_a C51_a 1.372(16) .
N72_a C65_a 1.37(3) .
N71_a C66_a 1.292(15) .
N71_a C70_a 1.327(15) .
C65_a C66_a 1.33(2) .
C66_a C67_a 1.428(17) .
C70_a C69_a 1.364(16) .
C69_a C68_a 1.305(17) .
C68_a C67_a 1.352(18) .
N64_a C57_a 1.106(17) .
N63_a C58_a 1.41(2) .
N63_a C62_a 1.30(2) .
C57_a C58_a 1.460(19) .
C58_a C59_a 1.322(18) .
C62_a C61_a 1.48(3) .
C61_a C60_a 1.39(3) .
C60_a C59_a 1.39(2) .
