#------------------------------------------------------------------------------
#$Date: 2018-10-12 15:52:11 +0300 (Fri, 12 Oct 2018) $
#$Revision: 211408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/99/4109905.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_4109905
loop_
_publ_author_name
'Simin Liu'
'Peter Y. Zavalij'
'Yiu-Fai Lam'
'Lyle Isaacs'
_publ_section_title
;
 Refolding Foldamers: Triazene-Arylene Oligomers That Change Shape with
 Chemical Stimuli
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11232
_journal_page_last               11241
_journal_paper_doi               10.1021/ja073320s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'(C60 H60 N40 O20), (C26 H30 N14), I2, (H2 O)27.5'
_chemical_formula_sum            'C86 H145 I2 N54 O47.5'
_chemical_formula_weight         2949.36
_chemical_name_common            CB10
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1949(6)
_cell_length_b                   31.3303(12)
_cell_length_c                   31.2811(12)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.3
_cell_volume                     13911.7(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      606,606,606,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0069648
_diffrn_orient_matrix_UB_12      -0.0058813
_diffrn_orient_matrix_UB_13      0.0311898
_diffrn_orient_matrix_UB_21      0.0175043
_diffrn_orient_matrix_UB_22      0.0303070
_diffrn_orient_matrix_UB_23      0.0066216
_diffrn_orient_matrix_UB_31      -0.0678681
_diffrn_orient_matrix_UB_32      0.0082870
_diffrn_orient_matrix_UB_33      -0.0016208
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            81249
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        -0.14
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             6100
_exptl_crystal_id
'Isaacs CB10 + (NH3-Ph-NH-C3N3(NH3)-NH)2Ph in H2O, CF3COOH, KI'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         9073
_refine_ls_number_restraints     1391
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.01P)²+75.6P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                6987
_reflns_number_total             9073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073320ssi20070510_095925.cif
_cod_data_source_block           1350
_cod_depositor_comments
;
 Removing the _chemical_name_systematic data item since it contains the
 common chemical name which is already recorded using the _chemical_name_common
 data item.

 Antanas Vaitkus,
 2018-10-12
;
_cod_original_formula_sum        'C86 H145 I2 N54 O47.50'
_cod_database_code               4109905
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_time-ccd 33
_diffrn_measurement_total_time-ccd 20.83
_diffrn_measurement_frame_size-ccd 512
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'
'-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
I1 I 0.8334(4) 0.80595(16) 0.78246(16) 0.0994(16) Uani 0.50 1 d P A 5
I2 I 0.05748(15) 0.69872(8) 0.71779(6) 0.0981(9) Uani 0.50 1 d P B 3
N10 N 0.4891(4) 0.47591(16) 0.73766(18) 0.0721(15) Uani 1 1 d U . 6
C11 C 0.3923(5) 0.48139(19) 0.7513(2) 0.0726(18) Uani 1 1 d U C 6
H11 H 0.3821 0.4700 0.7804 0.087 Uiso 1 1 calc R C 6
N12 N 0.3232(4) 0.46554(16) 0.72185(19) 0.0752(15) Uani 1 1 d U . 6
C13 C 0.5327(5) 0.5143(2) 0.7299(2) 0.0710(18) Uani 1 1 d U C 6
O13 O 0.6151(3) 0.51902(15) 0.72101(16) 0.0859(14) Uani 1 1 d U C 6
C14 C 0.2661(5) 0.4969(2) 0.7059(2) 0.0715(18) Uani 1 1 d U C 6
O14 O 0.1978(3) 0.49171(16) 0.68312(17) 0.0897(15) Uani 1 1 d U C 6
N15 N 0.4667(4) 0.54573(15) 0.73318(17) 0.0704(15) Uani 1 1 d U C 6
C16 C 0.3775(5) 0.53057(18) 0.7496(2) 0.0686(17) Uani 1 1 d U C 6
H16 H 0.3633 0.5426 0.7782 0.082 Uiso 1 1 calc R C 6
N17 N 0.2994(4) 0.53512(15) 0.72062(18) 0.0689(14) Uani 1 1 d U C 6
C18 C 0.4960(5) 0.59020(19) 0.7379(2) 0.080(2) Uani 1 1 d U C 6
H18A H 0.4800 0.6000 0.7668 0.096 Uiso 1 1 calc R C 6
H18B H 0.5646 0.5919 0.7347 0.096 Uiso 1 1 calc R C 6
C19 C 0.2428(5) 0.57354(19) 0.7198(2) 0.0758(19) Uani 1 1 d U C 6
H19A H 0.1812 0.5668 0.7074 0.091 Uiso 1 1 calc R C 6
H19B H 0.2325 0.5832 0.7492 0.091 Uiso 1 1 calc R C 6
N20 N 0.4522(4) 0.61846(15) 0.70698(17) 0.0664(14) Uani 1 1 d U C 6
C21 C 0.3592(5) 0.63496(18) 0.7129(2) 0.0702(18) Uani 1 1 d U C 6
H21 H 0.3471 0.6425 0.7432 0.084 Uiso 1 1 calc R C 6
N22 N 0.2848(4) 0.60800(16) 0.69557(18) 0.0698(14) Uani 1 1 d U C 6
C23 C 0.5052(5) 0.6451(2) 0.6817(2) 0.0681(17) Uani 1 1 d U C 6
O23 O 0.5898(3) 0.64080(16) 0.67501(16) 0.0883(14) Uani 1 1 d U C 6
C24 C 0.2410(5) 0.6273(3) 0.6622(2) 0.081(2) Uani 1 1 d U C 6
O24 O 0.1725(3) 0.6125(2) 0.64383(19) 0.1095(19) Uani 1 1 d U C 6
N25 N 0.4496(4) 0.67659(15) 0.66642(16) 0.0637(13) Uani 1 1 d U C 6
C26 C 0.3567(5) 0.6746(2) 0.6836(2) 0.0737(19) Uani 1 1 d U C 6
H26 H 0.3411 0.7008 0.6999 0.088 Uiso 1 1 calc R C 6
N27 N 0.2846(4) 0.66450(19) 0.6532(2) 0.0857(19) Uani 1 1 d U C 6
C28 C 0.4878(5) 0.7147(2) 0.64734(19) 0.0718(18) Uani 1 1 d U C 6
H28A H 0.5567 0.7135 0.6491 0.086 Uiso 1 1 calc R C 6
H28B H 0.4667 0.7394 0.6640 0.086 Uiso 1 1 calc R C 6
C29 C 0.2410(5) 0.6975(3) 0.6277(3) 0.124(4) Uani 1 1 d U C 6
H29A H 0.1785 0.6878 0.6187 0.148 Uiso 1 1 calc R C 6
H29B H 0.2324 0.7230 0.6455 0.148 Uiso 1 1 calc R C 6
N30 N 0.4611(3) 0.72083(16) 0.60327(16) 0.0650(13) Uani 1 1 d U C 6
C31 C 0.3702(5) 0.7387(2) 0.5912(2) 0.0713(18) Uani 1 1 d U C 6
H31 H 0.3544 0.7640 0.6087 0.086 Uiso 1 1 calc R C 6
N32 N 0.2950(4) 0.7088(2) 0.5905(2) 0.094(2) Uani 1 1 d U C 6
C33 C 0.5258(5) 0.7253(2) 0.5715(2) 0.0639(16) Uani 1 1 d U C 6
O33 O 0.6099(3) 0.71737(15) 0.57444(14) 0.0767(13) Uani 1 1 d U C 6
C34 C 0.2632(5) 0.7015(3) 0.5503(3) 0.091(2) Uani 1 1 d U C 6
O34 O 0.1947(3) 0.68002(19) 0.5400(2) 0.120(2) Uani 1 1 d U C 6
N35 N 0.4820(3) 0.74092(18) 0.53613(15) 0.0680(14) Uani 1 1 d U C 6
C36 C 0.3842(4) 0.7508(2) 0.54372(19) 0.0661(17) Uani 1 1 d U C 6
H36 H 0.3699 0.7812 0.5383 0.079 Uiso 1 1 calc R C 6
N37 N 0.3197(3) 0.72278(18) 0.52174(18) 0.0725(15) Uani 1 1 d U C 6
C38 C 0.5339(4) 0.7594(2) 0.50080(19) 0.0745(19) Uani 1 1 d U C 6
H38A H 0.6013 0.7587 0.5074 0.089 Uiso 1 1 calc R C 6
H38B H 0.5154 0.7894 0.4976 0.089 Uiso 1 1 calc R C 6
C39 C 0.2882(4) 0.7322(2) 0.4790(2) 0.082(2) Uani 1 1 d U C 6
H39A H 0.2771 0.7630 0.4766 0.098 Uiso 1 1 calc R C 6
H39B H 0.2280 0.7177 0.4740 0.098 Uiso 1 1 calc R C 6
N40 N 0.5175(3) 0.73722(18) 0.46059(16) 0.0692(15) Uani 1 1 d U C 6
C41 C 0.4350(4) 0.7458(2) 0.4350(2) 0.0704(18) Uani 1 1 d U C 6
H41 H 0.4189 0.7765 0.4342 0.084 Uiso 1 1 calc R C 6
N42 N 0.3549(3) 0.71928(19) 0.44610(18) 0.0764(16) Uani 1 1 d U C 6
C43 C 0.5888(4) 0.7189(2) 0.4377(2) 0.0639(16) Uani 1 1 d U C 6
O43 O 0.6679(3) 0.71149(14) 0.45082(15) 0.0758(12) Uani 1 1 d U C 6
C44 C 0.3268(5) 0.6946(3) 0.4128(3) 0.092(2) Uani 1 1 d U C 6
O44 O 0.2535(4) 0.6729(2) 0.4120(2) 0.118(2) Uani 1 1 d U C 6
N45 N 0.5566(3) 0.71116(17) 0.39756(16) 0.0685(14) Uani 1 1 d U C 6
C46 C 0.4626(4) 0.7282(2) 0.3905(2) 0.0712(18) Uani 1 1 d U C 6
H46 H 0.4632 0.7511 0.3687 0.085 Uiso 1 1 calc R C 6
N47 N 0.3925(4) 0.6967(2) 0.38095(19) 0.0888(19) Uani 1 1 d U C 6
C48 C 0.6197(4) 0.7019(2) 0.3631(2) 0.0742(18) Uani 1 1 d U C 6
H48A H 0.6837 0.6994 0.3746 0.089 Uiso 1 1 calc R C 6
H48B H 0.6190 0.7258 0.3430 0.089 Uiso 1 1 calc R C 6
C49 C 0.3710(5) 0.6838(3) 0.3381(2) 0.104(3) Uani 1 1 d U C 6
H49A H 0.3064 0.6728 0.3372 0.125 Uiso 1 1 calc R C 6
H49B H 0.3740 0.7088 0.3193 0.125 Uiso 1 1 calc R C 6
N50 N 0.5967(4) 0.66301(16) 0.34026(17) 0.0682(14) Uani 1 1 d U C 6
C51 C 0.5266(5) 0.6626(2) 0.3069(2) 0.0744(19) Uani 1 1 d U C 6
H51 H 0.5269 0.6894 0.2901 0.089 Uiso 1 1 calc R C 6
N52 N 0.4332(4) 0.6519(2) 0.32202(19) 0.0845(18) Uani 1 1 d U C 6
C53 C 0.6626(5) 0.6313(2) 0.3350(3) 0.0775(19) Uani 1 1 d U C 6
O53 O 0.7324(4) 0.62548(18) 0.3575(2) 0.112(2) Uani 1 1 d U C 6
C54 C 0.4017(5) 0.6152(3) 0.3049(2) 0.082(2) Uani 1 1 d U C 6
O54 O 0.3226(4) 0.59943(19) 0.30968(18) 0.1081(18) Uani 1 1 d U C 6
N55 N 0.6356(4) 0.60610(16) 0.30099(19) 0.0728(15) Uani 1 1 d U C 6
C56 C 0.5550(5) 0.62338(19) 0.2794(2) 0.0728(18) Uani 1 1 d U C 6
H56 H 0.5700 0.6316 0.2496 0.087 Uiso 1 1 calc R C 6
N57 N 0.4726(4) 0.59657(17) 0.28158(19) 0.0753(15) Uani 1 1 d U C 6
C58 C 0.7044(5) 0.5791(2) 0.2793(3) 0.089(2) Uani 1 1 d U . 6
H58A H 0.7128 0.5894 0.2500 0.107 Uiso 1 1 calc R . 6
H58B H 0.7651 0.5816 0.2940 0.107 Uiso 1 1 calc R . 6
C59 C 0.4562(5) 0.56170(19) 0.2526(3) 0.084(2) Uani 1 1 d U . 6
H59A H 0.4713 0.5711 0.2235 0.100 Uiso 1 1 calc R . 6
H59B H 0.3892 0.5543 0.2532 0.100 Uiso 1 1 calc R . 6
N10A N 0.783(2) 0.4841(10) 0.4338(18) 0.259(19) Uani 0.252(2) 1 d PDU D 1
H10A H 0.8181 0.4938 0.4555 0.389 Uiso 0.252(2) 1 calc PR D 1
H10B H 0.7251 0.4961 0.4350 0.389 Uiso 0.252(2) 1 calc PR D 1
H10C H 0.8101 0.4909 0.4088 0.389 Uiso 0.252(2) 1 calc PR D 1
C10A C 0.7738(13) 0.4396(10) 0.4369(11) 0.178(13) Uani 0.252(2) 1 d PDU D 1
H10D H 0.7977 0.4301 0.4647 0.214 Uiso 0.252(2) 1 calc PR D 1
H10E H 0.8119 0.4260 0.4146 0.214 Uiso 0.252(2) 1 calc PR D 1
C11A C 0.6732(11) 0.4262(7) 0.4321(7) 0.176(14) Uani 0.252(2) 1 d PGDU D 1
C12A C 0.6186(14) 0.4437(7) 0.3997(8) 0.117(9) Uani 0.252(2) 1 d PGDU D 1
H12A H 0.6449 0.4638 0.3809 0.141 Uiso 0.252(2) 1 calc PR D 1
C13A C 0.5251(13) 0.4314(8) 0.3950(7) 0.126(10) Uani 0.252(2) 1 d PGDU D 1
H13A H 0.4881 0.4432 0.3731 0.152 Uiso 0.252(2) 1 calc PR D 1
C14A C 0.4861(12) 0.4016(7) 0.4228(6) 0.109(10) Uani 0.252(2) 1 d PGDU D 1
C15A C 0.5407(15) 0.3841(7) 0.4553(7) 0.131(10) Uani 0.252(2) 1 d PGDU D 1
H15A H 0.5144 0.3640 0.4741 0.157 Uiso 0.252(2) 1 calc PR D 1
C16A C 0.6343(15) 0.3964(8) 0.4599(7) 0.115(8) Uani 0.252(2) 1 d PGDU D 1
H16A H 0.6712 0.3846 0.4819 0.138 Uiso 0.252(2) 1 calc PR D 1
N21A N 0.1151(16) 0.3358(10) 0.4862(12) 0.209(16) Uani 0.252(2) 1 d PDU D 1
H21A H 0.0938 0.3245 0.4627 0.250 Uiso 0.252(2) 1 calc PR D 1
H21B H 0.0830 0.3334 0.5098 0.250 Uiso 0.252(2) 1 calc PR D 1
N23A N 0.3932(14) 0.3897(10) 0.4181(8) 0.177(12) Uani 0.252(2) 1 d PDU D 1
H23A H 0.3730 0.3872 0.3919 0.212 Uiso 0.252(2) 1 calc PR D 1
N25A N 0.3260(13) 0.4087(8) 0.5637(7) 0.161(11) Uani 0.252(2) 1 d PDU D 1
H25A H 0.2786 0.4058 0.5811 0.193 Uiso 0.252(2) 1 calc PR D 1
C21A C 0.1941(12) 0.3559(7) 0.4861(7) 0.185(14) Uani 0.252(2) 1 d PGDU D 1
N22A N 0.2457(15) 0.3597(7) 0.4485(6) 0.152(11) Uani 0.252(2) 1 d PGDU D 1
C23A C 0.3310(14) 0.3814(7) 0.4486(8) 0.173(14) Uani 0.252(2) 1 d PGDU D 1
N24A N 0.3648(13) 0.3994(6) 0.4862(11) 0.182(13) Uani 0.252(2) 1 d PGDU D 1
C25A C 0.3132(18) 0.3956(6) 0.5238(8) 0.179(14) Uani 0.252(2) 1 d PGDU D 1
N26A N 0.2278(17) 0.3738(7) 0.5237(6) 0.161(12) Uani 0.252(2) 1 d PGDU D 1
C31A C 0.4069(10) 0.4266(5) 0.5805(5) 0.104(8) Uani 0.252(2) 1 d PGDU D 1
C32A C 0.4005(9) 0.4631(5) 0.6056(6) 0.102(7) Uani 0.252(2) 1 d PGDU D 1
H32A H 0.3414 0.4755 0.6111 0.122 Uiso 0.252(2) 1 calc PR D 1
C33A C 0.4816(10) 0.4813(4) 0.6226(5) 0.096(7) Uani 0.252(2) 1 d PGDU D 1
H33A H 0.4773 0.5060 0.6396 0.115 Uiso 0.252(2) 1 calc PR D 1
C34A C 0.5690(9) 0.4630(4) 0.6145(4) 0.103(8) Uani 0.252(2) 1 d PGDU D 1
C35A C 0.5754(9) 0.4266(6) 0.5893(7) 0.105(10) Uani 0.252(2) 1 d PGDU D 1
H35A H 0.6345 0.4142 0.5838 0.126 Uiso 0.252(2) 1 calc PR D 1
C36A C 0.4943(11) 0.4084(6) 0.5723(7) 0.102(9) Uani 0.252(2) 1 d PGDU D 1
H36A H 0.4986 0.3837 0.5553 0.123 Uiso 0.252(2) 1 calc PR D 1
N41A N 0.8776(13) 0.5877(7) 0.6503(6) 0.122(9) Uani 0.252(2) 1 d PDU D 1
H41A H 0.9139 0.5696 0.6636 0.146 Uiso 0.252(2) 1 calc PR D 1
H41B H 0.8959 0.6139 0.6466 0.146 Uiso 0.252(2) 1 calc PR D 1
N43A N 0.6492(11) 0.4813(5) 0.6314(6) 0.106(7) Uani 0.252(2) 1 d PDU D 1
H43A H 0.6841 0.4648 0.6472 0.127 Uiso 0.252(2) 1 calc PR D 1
N45A N 0.5970(11) 0.6198(6) 0.5791(7) 0.134(10) Uani 0.252(2) 1 d PDU D 1
H45A H 0.6187 0.6456 0.5759 0.160 Uiso 0.252(2) 1 calc PR D 1
C41A C 0.7969(9) 0.5755(4) 0.6361(4) 0.113(9) Uani 0.252(2) 1 d PGDU D 1
N42A N 0.7668(10) 0.5337(4) 0.6418(4) 0.102(7) Uani 0.252(2) 1 d PGDU D 1
C43A C 0.6795(10) 0.5209(4) 0.6263(4) 0.088(6) Uani 0.252(2) 1 d PGDU D 1
N44A N 0.6221(8) 0.5500(5) 0.6051(4) 0.098(6) Uani 0.252(2) 1 d PGDU D 1
C45A C 0.6522(10) 0.5919(5) 0.5994(4) 0.102(8) Uani 0.252(2) 1 d PGDU D 1
N46A N 0.7396(11) 0.6046(4) 0.6149(4) 0.118(8) Uani 0.252(2) 1 d PGDU D 1
C51A C 0.5087(10) 0.6115(5) 0.5626(6) 0.105(8) Uani 0.252(2) 1 d PGDU D 1
C52A C 0.4432(13) 0.5888(9) 0.5866(7) 0.131(10) Uani 0.252(2) 1 d PGDU D 1
H52A H 0.4591 0.5791 0.6141 0.158 Uiso 0.252(2) 1 calc PR D 1
C53A C 0.3543(13) 0.5805(9) 0.5699(8) 0.159(14) Uani 0.252(2) 1 d PGDU D 1
H53A H 0.3101 0.5651 0.5862 0.191 Uiso 0.252(2) 1 calc PR D 1
C54A C 0.3309(13) 0.5948(8) 0.5292(8) 0.193(14) Uani 0.252(2) 1 d PGDU D 1
C55A C 0.3964(16) 0.6175(9) 0.5052(7) 0.159(12) Uani 0.252(2) 1 d PGDU D 1
H55A H 0.3805 0.6271 0.4777 0.191 Uiso 0.252(2) 1 calc PR D 1
C56A C 0.4853(14) 0.6258(8) 0.5219(6) 0.151(11) Uani 0.252(2) 1 d PGDU D 1
H56A H 0.5295 0.6411 0.5056 0.181 Uiso 0.252(2) 1 calc PR D 1
C57A C 0.2352(15) 0.5858(11) 0.5112(11) 0.181(13) Uani 0.252(2) 1 d PDU D 1
H57A H 0.2174 0.6090 0.4917 0.217 Uiso 0.252(2) 1 calc PR D 1
H57B H 0.2373 0.5593 0.4947 0.217 Uiso 0.252(2) 1 calc PR D 1
N57A N 0.1668(17) 0.5821(18) 0.5434(14) 0.268(19) Uani 0.252(2) 1 d PDU D 1
H57C H 0.1290 0.5598 0.5376 0.402 Uiso 0.252(2) 1 calc PR D 1
H57D H 0.1323 0.6062 0.5444 0.402 Uiso 0.252(2) 1 calc PR D 1
H57E H 0.1954 0.5780 0.5687 0.402 Uiso 0.252(2) 1 calc PR D 1
N10B N 0.2517(17) 0.5432(11) 0.4757(14) 0.220(16) Uani 0.248(2) 1 d PDU D 2
H10F H 0.2802 0.5232 0.4596 0.330 Uiso 0.248(2) 1 calc PR D 2
H10G H 0.1892 0.5382 0.4762 0.330 Uiso 0.248(2) 1 calc PR D 2
H10K H 0.2746 0.5421 0.5025 0.330 Uiso 0.248(2) 1 calc PR D 2
C10B C 0.2690(12) 0.5841(9) 0.4581(13) 0.206(14) Uani 0.248(2) 1 d PDU D 2
H10I H 0.2411 0.6059 0.4766 0.247 Uiso 0.248(2) 1 calc PR D 2
H10J H 0.2390 0.5861 0.4299 0.247 Uiso 0.248(2) 1 calc PR D 2
C11B C 0.5651(10) 0.6071(5) 0.4455(6) 0.096(8) Uani 0.248(2) 1 d PGDU D 2
C12B C 0.5172(13) 0.5845(8) 0.4140(7) 0.125(11) Uani 0.248(2) 1 d PGDU D 2
H12B H 0.5499 0.5743 0.3899 0.150 Uiso 0.248(2) 1 calc PR D 2
C13B C 0.4211(13) 0.5770(9) 0.4181(9) 0.129(12) Uani 0.248(2) 1 d PGDU D 2
H13B H 0.3888 0.5618 0.3968 0.155 Uiso 0.248(2) 1 calc PR D 2
C14B C 0.3729(10) 0.5921(7) 0.4537(9) 0.196(14) Uani 0.248(2) 1 d PGDU D 2
C15B C 0.4207(13) 0.6147(8) 0.4852(8) 0.155(12) Uani 0.248(2) 1 d PGDU D 2
H15B H 0.3881 0.6249 0.5092 0.186 Uiso 0.248(2) 1 calc PR D 2
C16B C 0.5168(13) 0.6222(8) 0.4811(6) 0.144(11) Uani 0.248(2) 1 d PGDU . 2
H16B H 0.5492 0.6374 0.5024 0.173 Uiso 0.248(2) 1 calc PR D 2
N21B N 0.9783(14) 0.5750(7) 0.4259(8) 0.160(11) Uani 0.248(2) 1 d PDU D 2
H21C H 1.0207 0.5557 0.4203 0.192 Uiso 0.248(2) 1 calc PR D 2
H21D H 0.9955 0.6010 0.4319 0.192 Uiso 0.248(2) 1 calc PR D 2
N23B N 0.7472(12) 0.4729(5) 0.4052(5) 0.108(7) Uani 0.248(2) 1 d PDU D 2
H23B H 0.7943 0.4572 0.3969 0.129 Uiso 0.248(2) 1 calc PR D 2
N25B N 0.6607(12) 0.6146(6) 0.4417(7) 0.154(12) Uani 0.248(2) 1 d PDU D 2
H25B H 0.6792 0.6408 0.4451 0.185 Uiso 0.248(2) 1 calc PR D 2
C21B C 0.8902(9) 0.5652(5) 0.4252(5) 0.121(9) Uani 0.248(2) 1 d PGDU D 2
N22B N 0.8623(10) 0.5237(4) 0.4155(4) 0.099(7) Uani 0.248(2) 1 d PGDU D 2
C23B C 0.7671(11) 0.5133(4) 0.4148(3) 0.081(6) Uani 0.248(2) 1 d PGDU D 2
N24B N 0.6998(9) 0.5443(5) 0.4237(4) 0.097(7) Uani 0.248(2) 1 d PGDU D 2
C25B C 0.7277(10) 0.5857(5) 0.4333(4) 0.102(8) Uani 0.248(2) 1 d PGDU D 2
N26B N 0.8229(12) 0.5961(4) 0.4341(4) 0.114(7) Uani 0.248(2) 1 d PGDU D 2
C31B C 0.6607(8) 0.4530(4) 0.4070(4) 0.104(9) Uani 0.248(2) 1 d PGDU D 2
C32B C 0.5854(10) 0.4691(5) 0.3837(5) 0.098(7) Uani 0.248(2) 1 d PGDU D 2
H32B H 0.5934 0.4936 0.3666 0.118 Uiso 0.248(2) 1 calc PR D 2
C33B C 0.4981(9) 0.4490(6) 0.3855(6) 0.101(8) Uani 0.248(2) 1 d PGDU D 2
H33B H 0.4472 0.4599 0.3697 0.121 Uiso 0.248(2) 1 calc PR D 2
C34B C 0.4863(9) 0.4129(5) 0.4106(5) 0.104(9) Uani 0.248(2) 1 d PGDU D 2
C35B C 0.5616(11) 0.3968(5) 0.4340(6) 0.094(8) Uani 0.248(2) 1 d PGDU D 2
H35B H 0.5536 0.3723 0.4510 0.112 Uiso 0.248(2) 1 calc PR D 2
C36B C 0.6489(10) 0.4168(5) 0.4321(6) 0.081(7) Uani 0.248(2) 1 d PGDU D 2
H36B H 0.6998 0.4059 0.4479 0.098 Uiso 0.248(2) 1 calc PR D 2
N41B N 0.1057(13) 0.3562(7) 0.4620(7) 0.086(7) Uani 0.248(2) 1 d PDU D 2
H41C H 0.0889 0.3523 0.4355 0.103 Uiso 0.248(2) 1 calc PR D 2
H41D H 0.0653 0.3521 0.4825 0.103 Uiso 0.248(2) 1 calc PR D 2
N43B N 0.3998(11) 0.3929(7) 0.4124(6) 0.130(9) Uani 0.248(2) 1 d PDU D 2
H43B H 0.3786 0.3825 0.3885 0.156 Uiso 0.248(2) 1 calc PR D 2
N45B N 0.3486(13) 0.3951(7) 0.5592(6) 0.114(8) Uani 0.248(2) 1 d PDU D 2
H45B H 0.3109 0.3918 0.5809 0.137 Uiso 0.248(2) 1 calc PR D 2
C41B C 0.1903(8) 0.3682(4) 0.4708(4) 0.078(6) Uani 0.248(2) 1 d PGDU D 2
N42B N 0.2537(10) 0.3747(4) 0.4376(4) 0.074(6) Uani 0.248(2) 1 d PGDU D 2
C43B C 0.3453(9) 0.3876(5) 0.4464(5) 0.093(8) Uani 0.248(2) 1 d PGDU D 2
N44B N 0.3735(8) 0.3940(5) 0.4885(6) 0.081(6) Uani 0.248(2) 1 d PGDU D 2
C45B C 0.3101(11) 0.3875(5) 0.5217(5) 0.093(8) Uani 0.248(2) 1 d PGDU D 2
N46B N 0.2185(10) 0.3746(5) 0.5128(4) 0.099(8) Uani 0.248(2) 1 d PGDU D 2
C51B C 0.4390(11) 0.4072(5) 0.5696(5) 0.113(10) Uani 0.248(2) 1 d PGDU D 2
C52B C 0.4534(13) 0.4384(7) 0.6006(7) 0.139(10) Uani 0.248(2) 1 d PGDU D 2
H52B H 0.4016 0.4510 0.6144 0.167 Uiso 0.248(2) 1 calc PR D 2
C53B C 0.5445(15) 0.4507(8) 0.6113(8) 0.153(12) Uani 0.248(2) 1 d PGDU D 2
H53B H 0.5543 0.4718 0.6322 0.184 Uiso 0.248(2) 1 calc PR D 2
C54B C 0.6211(12) 0.4320(7) 0.5909(8) 0.184(13) Uani 0.248(2) 1 d PGDU . 2
C55B C 0.6067(12) 0.4008(7) 0.5600(8) 0.136(10) Uani 0.248(2) 1 d PGDU D 2
H55B H 0.6585 0.3882 0.5462 0.163 Uiso 0.248(2) 1 calc PR D 2
C56B C 0.5156(13) 0.3885(7) 0.5493(7) 0.131(9) Uani 0.248(2) 1 d PGDU D 2
H56B H 0.5058 0.3674 0.5283 0.157 Uiso 0.248(2) 1 calc PR D 2
C57B C 0.7189(15) 0.4455(9) 0.6023(11) 0.186(13) Uani 0.248(2) 1 d PDU D 2
H57F H 0.7489 0.4579 0.5770 0.223 Uiso 0.248(2) 1 calc PR D 2
H57G H 0.7155 0.4679 0.6242 0.223 Uiso 0.248(2) 1 calc PR D 2
N57B N 0.7751(15) 0.4125(10) 0.6175(12) 0.170(13) Uani 0.248(2) 1 d PDU D 2
H57K H 0.8172 0.4229 0.6363 0.255 Uiso 0.248(2) 1 calc PR D 2
H57I H 0.8057 0.4002 0.5955 0.255 Uiso 0.248(2) 1 calc PR D 2
H57J H 0.7387 0.3929 0.6305 0.255 Uiso 0.248(2) 1 calc PR D 2
O11W O 0.0904(19) 0.6999(9) 0.7269(7) 0.0981(9) Uani 0.45 1 d PU E 1
O12W O 0.7774(10) 0.7016(5) 0.6184(5) 0.146(5) Uani 0.55 1 d PU F 1
O13W O 0.5250(16) 0.5418(7) 0.8356(8) 0.185(9) Uani 0.50 1 d PU G 1
O14W O 0.1287(8) 0.6007(4) 0.3314(4) 0.152(4) Uani 0.60 1 d PU H 1
O15W O 0.0912(12) 0.6835(6) 0.3505(8) 0.198(8) Uani 0.50 1 d PU I 1
O16W O 0.6427(18) 0.7874(9) 0.7156(9) 0.186(10) Uani 0.40 1 d PU J 1
O17W O 0.4058(12) 0.8471(7) 0.6042(7) 0.178(8) Uani 0.40 1 d PU K 1
O18W O 0.0142(6) 0.7081(3) 0.7149(4) 0.100(4) Uani 1 1 d U L 2
O19W O 0.840(2) 0.8013(9) 0.7798(8) 0.097(10) Uani 0.75 1 d PU M 2
O20W O 0.7535(15) 0.7304(6) 0.6326(6) 0.169(8) Uani 0.50 1 d PU N 2
O21W O 0.5079(13) 0.5137(6) 0.8316(7) 0.146(7) Uani 0.50 1 d PU O 2
O22W O 0.0521(10) 0.6767(5) 0.4166(6) 0.173(6) Uani 0.50 1 d PU P 2
O23W O 0.064(2) 0.6760(11) 0.3201(9) 0.147(11) Uani 0.25 1 d PU Q 2
O24W O 1.0220(16) 0.6381(6) 0.5624(6) 0.0994(16) Uani 0.25 1 d PU R 2
O25W O 0.694(2) 0.7490(10) 0.7089(9) 0.142(9) Uani 0.25 1 d PU S 2
O26W O 0.692(2) 0.6852(11) 0.7454(12) 0.182(12) Uani 0.25 1 d PU T 2
O27W O 0.057(5) 0.550(2) 0.374(2) 0.17(2) Uani 0.15 1 d PU U 2
O28W O 0.910(4) 0.6578(19) 0.6431(19) 0.112(18) Uani 0.10 1 d PU V 2
O31W O 0.4104(6) 0.4887(2) 0.4917(2) 0.109(2) Uani 0.75 1 d PU W 3
O32W O 0.6891(10) 0.7762(5) 0.7446(5) 0.140(4) Uani 0.60 1 d PU X 3
O33W O 0.7833(11) 0.6063(6) 0.6725(5) 0.177(6) Uani 0.50 1 d PU Y 3
O34W O 0.7391(14) 0.5078(8) 0.6579(7) 0.187(8) Uani 0.40 1 d PU Z 3
O35W O 0.7651(14) 0.6938(6) 0.7033(6) 0.162(7) Uani 0.40 1 d PU A 3
O36W O 0.890(3) 0.8202(15) 0.7956(14) 0.20(2) Uani 0.25 1 d PU B 3
O37W O 0.9675(17) 0.6137(9) 0.6426(8) 0.127(8) Uani 0.25 1 d PU C 3
O38W O 0.887(2) 0.6419(11) 0.5138(12) 0.139(11) Uani 0.25 1 d PU D 3
O39W O 0.833(3) 0.5434(11) 0.3994(10) 0.172(12) Uani 0.25 1 d PU E 3
O40W O 0.105(3) 0.4701(12) 0.4627(12) 0.116(12) Uani 0.15 1 d PU F 3
O41W O 0.978(3) 0.4531(13) 0.4302(14) 0.136(14) Uani 0.15 1 d PU G 3
O42W O 0.049(3) 0.5742(16) 0.3521(15) 0.122(14) Uani 0.15 1 d PU H 3
O43W O 0.631(3) 0.4764(13) 0.5871(13) 0.117(12) Uani 0.15 1 d PU I 3
O44W O 0.134(4) 0.6097(16) 0.4727(16) 0.153(17) Uani 0.15 1 d PU J 3
O45W O 0.9946(13) 0.6560(6) 0.6133(7) 0.213(8) Uani 0.50 1 d PU K 4
O46W O 0.770(3) 0.7891(12) 0.7686(11) 0.148(13) Uani 0.25 1 d PU L 4
O47W O 0.104(2) 0.5218(12) 0.3660(10) 0.161(12) Uani 0.25 1 d PU M 4
O48W O 0.611(3) 0.5594(14) 0.5713(15) 0.135(15) Uani 0.15 1 d PU N 4
O49W O 0.651(3) 0.5596(13) 0.4481(14) 0.123(14) Uani 0.15 1 d PU O 4
O50W O 1.049(4) 0.6302(17) 0.4632(16) 0.158(17) Uani 0.15 1 d PU P 4
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'
I I -0.4742 1.8119 '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
C13 N10 C59 120.6(6) . 5_666
C13 N10 C11 112.1(5) . .
C59 N10 C11 123.0(6) 5_666 .
N12 C11 N10 114.8(6) . .
N12 C11 C16 103.3(5) . .
N10 C11 C16 103.7(5) . .
N12 C11 H11 111.5 . .
N10 C11 H11 111.5 . .
C16 C11 H11 111.5 . .
C14 N12 C11 113.0(5) . .
C14 N12 C58 121.5(6) . 5_666
C11 N12 C58 122.3(6) . 5_666
O13 C13 N15 126.4(7) . .
O13 C13 N10 125.6(7) . .
N15 C13 N10 108.0(6) . .
O14 C14 N17 126.2(7) . .
O14 C14 N12 126.2(7) . .
N17 C14 N12 107.6(6) . .
C13 N15 C16 113.0(5) . .
C13 N15 C18 120.0(6) . .
C16 N15 C18 121.7(6) . .
N17 C16 N15 114.7(5) . .
N17 C16 C11 102.9(5) . .
N15 C16 C11 102.6(5) . .
N17 C16 H16 112.0 . .
N15 C16 H16 112.0 . .
C11 C16 H16 112.0 . .
C14 N17 C16 113.0(5) . .
C14 N17 C19 122.1(6) . .
C16 N17 C19 121.4(5) . .
N20 C18 N15 113.1(5) . .
N20 C18 H18A 109.0 . .
N15 C18 H18A 109.0 . .
N20 C18 H18B 109.0 . .
N15 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
N22 C19 N17 113.7(5) . .
N22 C19 H19A 108.8 . .
N17 C19 H19A 108.8 . .
N22 C19 H19B 108.8 . .
N17 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C23 N20 C21 111.2(5) . .
C23 N20 C18 121.3(6) . .
C21 N20 C18 121.9(6) . .
N20 C21 N22 114.2(5) . .
N20 C21 C26 103.6(5) . .
N22 C21 C26 103.2(6) . .
N20 C21 H21 111.7 . .
N22 C21 H21 111.7 . .
C26 C21 H21 111.7 . .
C24 N22 C19 123.1(6) . .
C24 N22 C21 111.2(6) . .
C19 N22 C21 122.4(6) . .
O23 C23 N25 126.3(6) . .
O23 C23 N20 124.6(6) . .
N25 C23 N20 109.1(6) . .
O24 C24 N27 126.6(7) . .
O24 C24 N22 123.9(7) . .
N27 C24 N22 109.5(7) . .
C23 N25 C26 112.1(5) . .
C23 N25 C28 122.2(6) . .
C26 N25 C28 122.7(5) . .
N25 C26 N27 114.8(6) . .
N25 C26 C21 103.7(5) . .
N27 C26 C21 103.4(5) . .
N25 C26 H26 111.4 . .
N27 C26 H26 111.4 . .
C21 C26 H26 111.4 . .
C24 N27 C26 112.4(6) . .
C24 N27 C29 122.4(7) . .
C26 N27 C29 120.9(7) . .
N25 C28 N30 114.1(5) . .
N25 C28 H28A 108.7 . .
N30 C28 H28A 108.7 . .
N25 C28 H28B 108.7 . .
N30 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
N32 C29 N27 113.2(6) . .
N32 C29 H29A 108.9 . .
N27 C29 H29A 108.9 . .
N32 C29 H29B 108.9 . .
N27 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C33 N30 C28 122.3(5) . .
C33 N30 C31 111.6(5) . .
C28 N30 C31 122.2(5) . .
N32 C31 N30 114.6(5) . .
N32 C31 C36 104.1(6) . .
N30 C31 C36 103.3(5) . .
N32 C31 H31 111.4 . .
N30 C31 H31 111.4 . .
C36 C31 H31 111.4 . .
C34 N32 C31 112.0(6) . .
C34 N32 C29 122.2(7) . .
C31 N32 C29 123.4(8) . .
O33 C33 N35 125.5(6) . .
O33 C33 N30 125.7(6) . .
N35 C33 N30 108.8(5) . .
O34 C34 N32 126.9(8) . .
O34 C34 N37 123.9(9) . .
N32 C34 N37 109.1(7) . .
C33 N35 C36 112.5(5) . .
C33 N35 C38 122.2(5) . .
C36 N35 C38 122.0(5) . .
N37 C36 N35 113.8(5) . .
N37 C36 C31 103.2(5) . .
N35 C36 C31 103.2(5) . .
N37 C36 H36 112.0 . .
N35 C36 H36 112.0 . .
C31 C36 H36 112.0 . .
C34 N37 C39 121.5(6) . .
C34 N37 C36 110.8(6) . .
C39 N37 C36 121.0(6) . .
N35 C38 N40 112.8(5) . .
N35 C38 H38A 109.0 . .
N40 C38 H38A 109.0 . .
N35 C38 H38B 109.0 . .
N40 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
N37 C39 N42 113.3(5) . .
N37 C39 H39A 108.9 . .
N42 C39 H39A 108.9 . .
N37 C39 H39B 108.9 . .
N42 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C43 N40 C41 112.8(5) . .
C43 N40 C38 122.4(5) . .
C41 N40 C38 121.3(5) . .
N40 C41 N42 113.4(5) . .
N40 C41 C46 103.2(5) . .
N42 C41 C46 102.1(5) . .
N40 C41 H41 112.4 . .
N42 C41 H41 112.4 . .
C46 C41 H41 112.4 . .
C44 N42 C41 111.8(6) . .
C44 N42 C39 120.7(6) . .
C41 N42 C39 121.3(6) . .
O43 C43 N45 126.0(6) . .
O43 C43 N40 125.8(6) . .
N45 C43 N40 108.2(5) . .
O44 C44 N42 124.8(8) . .
O44 C44 N47 125.8(8) . .
N42 C44 N47 109.4(7) . .
C43 N45 C48 121.5(5) . .
C43 N45 C46 112.5(5) . .
C48 N45 C46 122.3(5) . .
N47 C46 N45 114.6(6) . .
N47 C46 C41 104.9(5) . .
N45 C46 C41 103.1(5) . .
N47 C46 H46 111.2 . .
N45 C46 H46 111.2 . .
C41 C46 H46 111.2 . .
C44 N47 C46 110.8(6) . .
C44 N47 C49 121.5(6) . .
C46 N47 C49 122.5(7) . .
N45 C48 N50 113.7(5) . .
N45 C48 H48A 108.8 . .
N50 C48 H48A 108.8 . .
N45 C48 H48B 108.8 . .
N50 C48 H48B 108.8 . .
H48A C48 H48B 107.7 . .
N52 C49 N47 113.3(6) . .
N52 C49 H49A 108.9 . .
N47 C49 H49A 108.9 . .
N52 C49 H49B 108.9 . .
N47 C49 H49B 108.9 . .
H49A C49 H49B 107.7 . .
C53 N50 C51 112.1(6) . .
C53 N50 C48 120.9(6) . .
C51 N50 C48 121.4(5) . .
N50 C51 N52 113.4(6) . .
N50 C51 C56 103.2(5) . .
N52 C51 C56 103.6(6) . .
N50 C51 H51 112.0 . .
N52 C51 H51 112.0 . .
C56 C51 H51 112.0 . .
C54 N52 C49 122.3(6) . .
C54 N52 C51 111.9(6) . .
C49 N52 C51 121.3(7) . .
O53 C53 N50 125.9(7) . .
O53 C53 N55 125.6(6) . .
N50 C53 N55 108.4(6) . .
O54 C54 N52 126.6(7) . .
O54 C54 N57 124.0(7) . .
N52 C54 N57 109.4(7) . .
C53 N55 C56 111.7(5) . .
C53 N55 C58 120.2(6) . .
C56 N55 C58 122.3(6) . .
N55 C56 N57 113.9(5) . .
N55 C56 C51 104.2(5) . .
N57 C56 C51 102.9(5) . .
N55 C56 H56 111.7 . .
N57 C56 H56 111.7 . .
C51 C56 H56 111.7 . .
C54 N57 C59 122.7(6) . .
C54 N57 C56 111.8(6) . .
C59 N57 C56 122.9(6) . .
N12 C58 N55 112.9(5) 5_666 .
N12 C58 H58A 109.0 5_666 .
N55 C58 H58A 109.0 . .
N12 C58 H58B 109.0 5_666 .
N55 C58 H58B 109.0 . .
H58A C58 H58B 107.8 . .
N57 C59 N10 113.5(5) . 5_666
N57 C59 H59A 108.9 . .
N10 C59 H59A 108.9 5_666 .
N57 C59 H59B 108.9 . .
N10 C59 H59B 108.9 5_666 .
H59A C59 H59B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N10 C13 1.375(8) .
N10 C59 1.444(7) 5_666
N10 C11 1.448(8) .
C11 N12 1.434(8) .
C11 C16 1.556(8) .
C11 H11 0.9900 .
N12 C14 1.368(8) .
N12 C58 1.453(8) 5_666
C13 O13 1.211(8) .
C13 N15 1.363(8) .
C14 O14 1.214(8) .
C14 N17 1.367(8) .
N15 C16 1.447(8) .
N15 C18 1.462(7) .
C16 N17 1.440(8) .
C16 H16 0.9900 .
N17 C19 1.447(7) .
C18 N20 1.451(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 N22 1.447(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
N20 C23 1.374(8) .
N20 C21 1.430(8) .
C21 N22 1.457(8) .
C21 C26 1.545(8) .
C21 H21 0.9900 .
N22 C24 1.358(8) .
C23 O23 1.227(8) .
C23 N25 1.351(8) .
C24 O24 1.220(9) .
C24 N27 1.350(9) .
N25 C26 1.426(8) .
N25 C28 1.440(7) .
C26 N27 1.433(9) .
C26 H26 0.9900 .
N27 C29 1.445(8) .
C28 N30 1.443(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 N32 1.437(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
N30 C33 1.361(7) .
N30 C31 1.455(8) .
C31 N32 1.421(9) .
C31 C36 1.545(8) .
C31 H31 0.9900 .
N32 C34 1.355(10) .
C33 O33 1.223(7) .
C33 N35 1.360(8) .
C34 O34 1.226(9) .
C34 N37 1.374(8) .
N35 C36 1.442(7) .
N35 C38 1.449(7) .
C36 N37 1.441(8) .
C36 H36 0.9900 .
N37 C39 1.441(8) .
C38 N40 1.456(8) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 N42 1.457(8) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
N40 C43 1.366(8) .
N40 C41 1.444(7) .
C41 N42 1.450(8) .
C41 C46 1.547(8) .
C41 H41 0.9900 .
N42 C44 1.358(9) .
C43 O43 1.218(7) .
C43 N45 1.357(8) .
C44 O44 1.244(9) .
C44 N47 1.365(9) .
N45 C48 1.430(7) .
N45 C46 1.454(7) .
C46 N47 1.432(8) .
C46 H46 0.9900 .
N47 C49 1.434(8) .
C48 N50 1.449(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 N52 1.424(8) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
N50 C53 1.376(8) .
N50 C51 1.442(8) .
C51 N52 1.446(9) .
C51 C56 1.553(8) .
C51 H51 0.9900 .
N52 C54 1.345(9) .
C53 O53 1.230(8) .
C53 N55 1.379(8) .
C54 O54 1.236(9) .
C54 N57 1.372(9) .
N55 C56 1.434(8) .
N55 C58 1.459(8) .
C56 N57 1.442(8) .
C56 H56 0.9900 .
N57 C59 1.439(8) .
C58 N12 1.453(8) 5_666
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 N10 1.444(7) 5_666
C59 H59A 0.9800 .
C59 H59B 0.9800 .
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
C13 N10 C11 N12 114.0(6) . .
C59 N10 C11 N12 -89.5(7) 5_666 .
C13 N10 C11 C16 2.1(7) . .
C59 N10 C11 C16 158.7(6) 5_666 .
N10 C11 N12 C14 -116.8(6) . .
C16 C11 N12 C14 -4.7(7) . .
N10 C11 N12 C58 83.3(7) . 5_666
C16 C11 N12 C58 -164.7(6) . 5_666
C59 N10 C13 O13 17.6(11) 5_666 .
C11 N10 C13 O13 174.8(7) . .
C59 N10 C13 N15 -163.8(6) 5_666 .
C11 N10 C13 N15 -6.6(8) . .
C11 N12 C14 O14 -174.0(7) . .
C58 N12 C14 O14 -13.9(11) 5_666 .
C11 N12 C14 N17 5.4(8) . .
C58 N12 C14 N17 165.6(6) 5_666 .
O13 C13 N15 C16 -172.6(7) . .
N10 C13 N15 C16 8.8(8) . .
O13 C13 N15 C18 -17.7(11) . .
N10 C13 N15 C18 163.7(6) . .
C13 N15 C16 N17 -117.9(6) . .
C18 N15 C16 N17 87.7(7) . .
C13 N15 C16 C11 -7.1(7) . .
C18 N15 C16 C11 -161.6(6) . .
N12 C11 C16 N17 2.1(7) . .
N10 C11 C16 N17 122.2(6) . .
N12 C11 C16 N15 -117.2(6) . .
N10 C11 C16 N15 2.8(7) . .
O14 C14 N17 C16 175.6(7) . .
N12 C14 N17 C16 -3.8(7) . .
O14 C14 N17 C19 16.4(11) . .
N12 C14 N17 C19 -163.0(6) . .
N15 C16 N17 C14 111.5(6) . .
C11 C16 N17 C14 1.0(7) . .
N15 C16 N17 C19 -89.1(7) . .
C11 C16 N17 C19 160.3(5) . .
C13 N15 C18 N20 127.9(7) . .
C16 N15 C18 N20 -79.4(8) . .
C14 N17 C19 N22 -121.6(7) . .
C16 N17 C19 N22 81.0(8) . .
N15 C18 N20 C23 -126.9(6) . .
N15 C18 N20 C21 81.7(8) . .
C23 N20 C21 N22 116.9(6) . .
C18 N20 C21 N22 -89.1(7) . .
C23 N20 C21 C26 5.4(7) . .
C18 N20 C21 C26 159.4(5) . .
N17 C19 N22 C24 123.1(7) . .
N17 C19 N22 C21 -79.5(8) . .
N20 C21 N22 C24 -113.2(6) . .
C26 C21 N22 C24 -1.5(7) . .
N20 C21 N22 C19 87.0(7) . .
C26 C21 N22 C19 -161.3(5) . .
C21 N20 C23 O23 172.3(6) . .
C18 N20 C23 O23 18.1(10) . .
C21 N20 C23 N25 -6.4(7) . .
C18 N20 C23 N25 -160.6(5) . .
C19 N22 C24 O24 -15.5(11) . .
C21 N22 C24 O24 -175.2(7) . .
C19 N22 C24 N27 164.1(6) . .
C21 N22 C24 N27 4.4(8) . .
O23 C23 N25 C26 -174.1(7) . .
N20 C23 N25 C26 4.6(7) . .
O23 C23 N25 C28 -13.5(10) . .
N20 C23 N25 C28 165.2(5) . .
C23 N25 C26 N27 -113.2(6) . .
C28 N25 C26 N27 86.3(7) . .
C23 N25 C26 C21 -1.1(7) . .
C28 N25 C26 C21 -161.6(5) . .
N20 C21 C26 N25 -2.5(7) . .
N22 C21 C26 N25 -121.9(6) . .
N20 C21 C26 N27 117.6(6) . .
N22 C21 C26 N27 -1.8(6) . .
O24 C24 N27 C26 173.8(7) . .
N22 C24 N27 C26 -5.8(8) . .
O24 C24 N27 C29 16.8(12) . .
N22 C24 N27 C29 -162.8(7) . .
N25 C26 N27 C24 116.9(6) . .
C21 C26 N27 C24 4.6(7) . .
N25 C26 N27 C29 -85.7(7) . .
C21 C26 N27 C29 162.0(6) . .
C23 N25 C28 N30 118.7(7) . .
C26 N25 C28 N30 -82.8(8) . .
C24 N27 C29 N32 -122.2(8) . .
C26 N27 C29 N32 82.8(10) . .
N25 C28 N30 C33 -123.3(6) . .
N25 C28 N30 C31 80.8(8) . .
C33 N30 C31 N32 119.1(6) . .
C28 N30 C31 N32 -82.7(8) . .
C33 N30 C31 C36 6.5(7) . .
C28 N30 C31 C36 164.7(5) . .
N30 C31 N32 C34 -112.0(7) . .
C36 C31 N32 C34 0.2(8) . .
N30 C31 N32 C29 85.2(8) . .
C36 C31 N32 C29 -162.6(6) . .
N27 C29 N32 C34 114.6(9) . .
N27 C29 N32 C31 -84.3(10) . .
C28 N30 C33 O33 13.7(10) . .
C31 N30 C33 O33 171.8(7) . .
C28 N30 C33 N35 -165.0(6) . .
C31 N30 C33 N35 -6.9(7) . .
C31 N32 C34 O34 -174.0(7) . .
C29 N32 C34 O34 -11.0(13) . .
C31 N32 C34 N37 5.3(8) . .
C29 N32 C34 N37 168.3(6) . .
O33 C33 N35 C36 -174.5(6) . .
N30 C33 N35 C36 4.2(8) . .
O33 C33 N35 C38 -14.9(11) . .
N30 C33 N35 C38 163.8(6) . .
C33 N35 C36 N37 -111.1(6) . .
C38 N35 C36 N37 89.2(7) . .
C33 N35 C36 C31 -0.1(7) . .
C38 N35 C36 C31 -159.8(6) . .
N32 C31 C36 N37 -5.1(6) . .
N30 C31 C36 N37 115.0(5) . .
N32 C31 C36 N35 -123.8(6) . .
N30 C31 C36 N35 -3.7(7) . .
O34 C34 N37 C39 19.0(11) . .
N32 C34 N37 C39 -160.3(6) . .
O34 C34 N37 C36 170.4(7) . .
N32 C34 N37 C36 -8.9(8) . .
N35 C36 N37 C34 119.6(6) . .
C31 C36 N37 C34 8.5(7) . .
N35 C36 N37 C39 -88.8(7) . .
C31 C36 N37 C39 160.1(5) . .
C33 N35 C38 N40 120.6(7) . .
C36 N35 C38 N40 -81.6(8) . .
C34 N37 C39 N42 -129.5(7) . .
C36 N37 C39 N42 82.0(8) . .
N35 C38 N40 C43 -121.0(6) . .
N35 C38 N40 C41 81.5(8) . .
C43 N40 C41 N42 111.6(6) . .
C38 N40 C41 N42 -88.9(7) . .
C43 N40 C41 C46 2.0(8) . .
C38 N40 C41 C46 161.5(6) . .
N40 C41 N42 C44 -118.8(6) . .
C46 C41 N42 C44 -8.5(7) . .
N40 C41 N42 C39 88.6(7) . .
C46 C41 N42 C39 -161.1(6) . .
N37 C39 N42 C44 127.8(7) . .
N37 C39 N42 C41 -82.0(8) . .
C41 N40 C43 O43 174.1(6) . .
C38 N40 C43 O43 14.9(10) . .
C41 N40 C43 N45 -4.7(8) . .
C38 N40 C43 N45 -163.9(6) . .
C41 N42 C44 O44 -171.0(7) . .
C39 N42 C44 O44 -18.2(12) . .
C41 N42 C44 N47 10.4(8) . .
C39 N42 C44 N47 163.1(6) . .
O43 C43 N45 C48 -14.3(10) . .
N40 C43 N45 C48 164.6(6) . .
O43 C43 N45 C46 -173.2(6) . .
N40 C43 N45 C46 5.7(8) . .
C43 N45 C46 N47 -117.6(6) . .
C48 N45 C46 N47 83.6(8) . .
C43 N45 C46 C41 -4.3(7) . .
C48 N45 C46 C41 -163.0(6) . .
N40 C41 C46 N47 121.6(6) . .
N42 C41 C46 N47 3.7(6) . .
N40 C41 C46 N45 1.3(7) . .
N42 C41 C46 N45 -116.6(5) . .
O44 C44 N47 C46 173.8(7) . .
N42 C44 N47 C46 -7.5(9) . .
O44 C44 N47 C49 18.6(13) . .
N42 C44 N47 C49 -162.8(7) . .
N45 C46 N47 C44 114.3(6) . .
C41 C46 N47 C44 2.0(8) . .
N45 C46 N47 C49 -90.7(8) . .
C41 C46 N47 C49 157.0(6) . .
C43 N45 C48 N50 127.3(6) . .
C46 N45 C48 N50 -75.8(8) . .
C44 N47 C49 N52 -124.1(8) . .
C46 N47 C49 N52 83.6(9) . .
N45 C48 N50 C53 -125.5(7) . .
N45 C48 N50 C51 83.1(8) . .
C53 N50 C51 N52 113.9(6) . .
C48 N50 C51 N52 -92.4(7) . .
C53 N50 C51 C56 2.5(7) . .
C48 N50 C51 C56 156.2(5) . .
N47 C49 N52 C54 127.6(8) . .
N47 C49 N52 C51 -78.2(10) . .
N50 C51 N52 C54 -116.3(6) . .
C56 C51 N52 C54 -5.1(7) . .
N50 C51 N52 C49 87.1(8) . .
C56 C51 N52 C49 -161.8(6) . .
C51 N50 C53 O53 176.4(7) . .
C48 N50 C53 O53 22.5(11) . .
C51 N50 C53 N55 -5.5(8) . .
C48 N50 C53 N55 -159.3(6) . .
C49 N52 C54 O54 -18.8(12) . .
C51 N52 C54 O54 -175.2(7) . .
C49 N52 C54 N57 162.9(7) . .
C51 N52 C54 N57 6.5(8) . .
O53 C53 N55 C56 -175.5(7) . .
N50 C53 N55 C56 6.4(8) . .
O53 C53 N55 C58 -21.7(11) . .
N50 C53 N55 C58 160.1(6) . .
C53 N55 C56 N57 -116.0(6) . .
C58 N55 C56 N57 90.8(7) . .
C53 N55 C56 C51 -4.6(7) . .
C58 N55 C56 C51 -157.8(6) . .
N50 C51 C56 N55 1.3(7) . .
N52 C51 C56 N55 -117.2(6) . .
N50 C51 C56 N57 120.4(6) . .
N52 C51 C56 N57 1.9(7) . .
O54 C54 N57 C59 14.3(11) . .
N52 C54 N57 C59 -167.3(6) . .
O54 C54 N57 C56 176.5(7) . .
N52 C54 N57 C56 -5.1(8) . .
N55 C56 N57 C54 113.9(6) . .
C51 C56 N57 C54 1.8(7) . .
N55 C56 N57 C59 -83.9(8) . .
C51 C56 N57 C59 163.9(6) . .
C53 N55 C58 N12 124.3(7) . 5_666
C56 N55 C58 N12 -84.7(8) . 5_666
C54 N57 C59 N10 -122.4(7) . 5_666
C56 N57 C59 N10 77.4(8) . 5_666
