#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104168.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_7104168
loop_
_publ_author_name
'Isaacs, Lyle'
_publ_section_title
;
 Cucurbit[n]urils: from mechanism to structure and function.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              619
_journal_page_last               629
_journal_paper_doi               10.1039/b814897j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'(C60 H60 N40 O20), (C17 H21 N7 O), (I)2, (H2 O)21.66'
_chemical_formula_sum            'C77 H124.32 I2 N47 O42.66'
_chemical_formula_weight         2644.96
_chemical_name_common            'CB10 diamine diiodide hydrate'
_chemical_name_systematic
;
CB10 diamine diiodide hydrate
;
_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 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.072(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.840(3)
_cell_length_b                   18.260(4)
_cell_length_c                   37.925(7)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.3
_cell_volume                     11660(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(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      NFRAMES=606,606,606,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0055687
_diffrn_orient_matrix_UB_12      -0.0545091
_diffrn_orient_matrix_UB_13      -0.0002200
_diffrn_orient_matrix_UB_21      -0.0140331
_diffrn_orient_matrix_UB_22      0.0010215
_diffrn_orient_matrix_UB_23      0.0255032
_diffrn_orient_matrix_UB_31      -0.0574571
_diffrn_orient_matrix_UB_32      0.0051749
_diffrn_orient_matrix_UB_33      -0.0067174
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            69925
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.29
_diffrn_source_current           5
_diffrn_source_voltage           20
_diffrn_standards_decay_%        0.05
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
_exptl_crystal_F_000             5451
_exptl_crystal_id                'Isaacs CB10+'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1802
_refine_ls_number_reflns         15227
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0994
_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)+(0.04P)²+86.5P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                7756
_reflns_number_total             15227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814897j.txt
_cod_data_source_block           1244
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104168
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.99
_diffrn_measurement_frame_time-ccd 45
_diffrn_measurement_total_time-ccd 27.1
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
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
O1 O 0.1022(3) 0.7007(3) 0.09706(16) 0.0593(16) Uani 1 1 d . . .
O2 O 0.3131(4) 0.8063(3) 0.06828(17) 0.0665(17) Uani 1 1 d . . .
O3 O 0.0004(4) 0.6223(3) 0.17654(17) 0.0656(17) Uani 1 1 d . . .
O4 O 0.5555(4) 0.7970(3) 0.36784(16) 0.0694(18) Uani 1 1 d . . .
O5 O 0.3588(4) 0.7062(3) 0.40104(18) 0.0744(19) Uani 1 1 d . . .
O6 O 0.6579(4) 0.9162(3) 0.17925(18) 0.0744(19) Uani 1 1 d . . .
O7 O 0.6772(4) 0.8846(3) 0.28607(17) 0.078(2) Uani 1 1 d . . .
O8 O 0.0026(4) 0.5933(3) 0.28599(17) 0.078(2) Uani 1 1 d . . .
O9 O 0.1440(4) 0.6266(3) 0.36696(17) 0.0725(19) Uani 1 1 d . . .
O10 O 0.5224(4) 0.8859(4) 0.0974(2) 0.094(2) Uani 1 1 d . . .
O11 O 0.4753(4) 0.5139(3) 0.03923(17) 0.0675(17) Uani 1 1 d D . .
O12 O 0.2732(4) 0.4085(3) 0.07639(17) 0.0670(17) Uani 1 1 d D . .
O13 O 0.5070(4) 0.4019(4) 0.3856(2) 0.096(2) Uani 1 1 d . . .
O14 O 0.1635(4) 0.3291(3) 0.15894(18) 0.078(2) Uani 1 1 d . . .
O15 O 0.6871(4) 0.6004(4) 0.06162(19) 0.083(2) Uani 1 1 d . . .
O16 O 0.8061(4) 0.6206(4) 0.1436(2) 0.091(2) Uani 1 1 d . . .
O17 O 0.2978(4) 0.3266(4) 0.35077(19) 0.089(2) Uani 1 1 d D . .
O18 O 0.1664(5) 0.2951(4) 0.2664(2) 0.097(2) Uani 1 1 d . . .
O19 O 0.6837(5) 0.4904(4) 0.3452(2) 0.096(2) Uani 1 1 d D . .
O20 O 0.7836(5) 0.5725(4) 0.2525(2) 0.108(3) Uani 1 1 d . . .
N1 N 0.2950(4) 0.6953(3) 0.03964(18) 0.0509(18) Uani 1 1 d . . .
N2 N -0.0028(4) 0.4842(4) 0.2558(2) 0.061(2) Uani 1 1 d . . .
N3 N 0.1752(4) 0.6337(3) 0.05753(17) 0.0486(17) Uani 1 1 d . . .
N4 N 0.3450(4) 0.5841(4) 0.4165(2) 0.060(2) Uani 1 1 d . . .
N5 N 0.7697(4) 0.8184(4) 0.25555(19) 0.061(2) Uani 1 1 d . . .
N6 N 0.6731(4) 0.7356(4) 0.36023(19) 0.0587(19) Uani 1 1 d . . .
N7 N 0.5847(4) 0.6880(4) 0.39602(19) 0.0572(19) Uani 1 1 d . . .
N8 N 0.0790(4) 0.5777(3) 0.08650(18) 0.0515(18) Uani 1 1 d . . .
N9 N 0.0121(4) 0.5279(4) 0.1369(2) 0.0538(18) Uani 1 1 d . . .
N10 N 0.2169(4) 0.5388(4) 0.39752(19) 0.0569(19) Uani 1 1 d . . .
N11 N 0.4651(4) 0.6347(4) 0.4191(2) 0.060(2) Uani 1 1 d . . .
N12 N -0.0071(4) 0.5003(4) 0.19298(19) 0.0558(19) Uani 1 1 d . . .
N13 N 0.1140(4) 0.5038(4) 0.36434(19) 0.0562(19) Uani 1 1 d . . .
N14 N 0.4123(4) 0.7515(4) 0.03647(19) 0.0551(19) Uani 1 1 d . . .
N15 N 0.7661(5) 0.8442(4) 0.1933(2) 0.063(2) Uani 1 1 d . . .
N16 N 0.0317(4) 0.4835(4) 0.3128(2) 0.061(2) Uani 1 1 d . . .
N17 N 0.5401(4) 0.8048(4) 0.0512(2) 0.064(2) Uani 1 1 d . . .
N18 N 0.7395(4) 0.7829(4) 0.30966(19) 0.062(2) Uani 1 1 d . . .
N19 N 0.6440(5) 0.8369(4) 0.0843(2) 0.061(2) Uani 1 1 d . . .
N20 N 0.7247(4) 0.8498(4) 0.1375(2) 0.0584(19) Uani 1 1 d . . .
N21 N 0.2421(4) 0.5174(3) 0.04860(19) 0.0540(18) Uani 1 1 d . . .
N22 N 0.4042(5) 0.4624(4) 0.4122(2) 0.068(2) Uani 1 1 d . . .
N23 N 0.3603(4) 0.5793(3) 0.02878(18) 0.0531(18) Uani 1 1 d . . .
N24 N 0.1491(4) 0.4619(4) 0.08002(19) 0.0554(19) Uani 1 1 d . . .
N25 N 0.2784(4) 0.4191(4) 0.3904(2) 0.062(2) Uani 1 1 d . . .
N26 N 0.0554(5) 0.3826(4) 0.1853(2) 0.061(2) Uani 1 1 d . . .
N27 N 0.0827(4) 0.4119(4) 0.13024(19) 0.0534(18) Uani 1 1 d . . .
N28 N 0.8133(4) 0.7220(4) 0.1797(2) 0.062(2) Uani 1 1 d . . .
N29 N 0.0961(5) 0.3647(4) 0.3047(2) 0.072(2) Uani 1 1 d . . .
N30 N 0.6049(4) 0.6893(4) 0.03802(19) 0.0578(19) Uani 1 1 d . . .
N31 N 0.7103(5) 0.7237(4) 0.0696(2) 0.064(2) Uani 1 1 d . . .
N32 N 0.1775(5) 0.3855(4) 0.3560(2) 0.067(2) Uani 1 1 d . . .
N33 N 0.4765(4) 0.6359(4) 0.02300(19) 0.0571(19) Uani 1 1 d . . .
N34 N 0.7210(5) 0.6126(4) 0.3488(2) 0.069(2) Uani 1 1 d . . .
N35 N 0.5232(4) 0.5141(4) 0.4121(2) 0.070(2) Uani 1 1 d . . .
N36 N 0.7944(5) 0.7371(4) 0.1223(2) 0.063(2) Uani 1 1 d . . .
N37 N 0.0585(5) 0.3645(4) 0.2487(2) 0.071(2) Uani 1 1 d . . .
N38 N 0.8114(5) 0.6931(5) 0.2424(2) 0.075(2) Uani 1 1 d . . .
N39 N 0.6430(5) 0.5671(4) 0.3901(2) 0.069(2) Uani 1 1 d . . .
N40 N 0.7831(5) 0.6580(5) 0.2969(2) 0.074(2) Uani 1 1 d . . .
C1 C 0.1069(5) 0.5218(5) 0.0632(2) 0.055(2) Uani 1 1 d . . .
H1 H 0.0636 0.5036 0.0475 0.066 Uiso 1 1 calc R . .
C2 C 0.6543(5) 0.6411(5) 0.4010(2) 0.058(2) Uani 1 1 d . . .
H2 H 0.6760 0.6442 0.4254 0.069 Uiso 1 1 calc R . .
C3 C 0.2120(5) 0.4603(5) 0.4041(2) 0.057(2) Uani 1 1 d . . .
H3 H 0.2028 0.4493 0.4292 0.069 Uiso 1 1 calc R . .
C4 C 0.1721(5) 0.5609(4) 0.0420(2) 0.052(2) Uani 1 1 d . . .
H4 H 0.1582 0.5629 0.0165 0.062 Uiso 1 1 calc R . .
C5 C 0.4195(5) 0.6905(5) 0.0124(2) 0.056(2) Uani 1 1 d . . .
H5 H 0.4286 0.7075 -0.0119 0.067 Uiso 1 1 calc R . .
C6 C 0.8000(5) 0.8108(5) 0.1355(2) 0.059(2) Uani 1 1 d . . .
H6 H 0.8403 0.8396 0.1228 0.071 Uiso 1 1 calc R . .
C7 C -0.0031(6) 0.4066(5) 0.2653(2) 0.065(3) Uani 1 1 d . . .
H7 H -0.0561 0.3843 0.2615 0.078 Uiso 1 1 calc R . .
C8 C 0.8232(6) 0.7997(5) 0.1744(2) 0.064(3) Uani 1 1 d . . .
H8 H 0.8785 0.8155 0.1795 0.076 Uiso 1 1 calc R . .
C9 C 0.1413(6) 0.4371(5) 0.3804(2) 0.060(2) Uani 1 1 d . . .
H9 H 0.0990 0.4135 0.3942 0.073 Uiso 1 1 calc R . .
C10 C 0.6052(5) 0.7681(5) 0.0348(2) 0.059(2) Uani 1 1 d . . .
H10 H 0.6104 0.7834 0.0099 0.071 Uiso 1 1 calc R . .
C11 C 0.3942(5) 0.5282(5) 0.4331(3) 0.064(3) Uani 1 1 d . . .
H11 H 0.3759 0.5166 0.4571 0.076 Uiso 1 1 calc R . .
C12 C -0.0089(5) 0.4299(4) 0.1756(2) 0.054(2) Uani 1 1 d . . .
H12 H -0.0609 0.4054 0.1782 0.064 Uiso 1 1 calc R . .
C13 C 0.4778(5) 0.5627(5) 0.4340(3) 0.063(3) Uani 1 1 d . . .
H13 H 0.5000 0.5653 0.4583 0.076 Uiso 1 1 calc R . .
C14 C 0.0075(5) 0.4484(4) 0.1366(2) 0.054(2) Uani 1 1 d . . .
H14 H -0.0354 0.4305 0.1206 0.065 Uiso 1 1 calc R . .
C15 C 0.0226(6) 0.4065(5) 0.3048(2) 0.067(3) Uani 1 1 d . . .
H15 H -0.0179 0.3832 0.3197 0.080 Uiso 1 1 calc R . .
C16 C 0.3387(5) 0.6511(4) 0.0153(2) 0.051(2) Uani 1 1 d . . .
H16 H 0.3111 0.6476 -0.0079 0.062 Uiso 1 1 calc R . .
C17 C 0.6785(5) 0.7926(5) 0.0575(2) 0.059(2) Uani 1 1 d . . .
H17 H 0.7172 0.8203 0.0434 0.071 Uiso 1 1 calc R . .
C18 C 0.7133(5) 0.6713(5) 0.3740(2) 0.061(2) Uani 1 1 d . . .
H18 H 0.7650 0.6839 0.3853 0.073 Uiso 1 1 calc R . .
C19 C 0.8044(6) 0.7336(6) 0.3003(3) 0.070(3) Uani 1 1 d . . .
H19 H 0.8505 0.7398 0.3166 0.084 Uiso 1 1 calc R . .
C20 C 0.8247(6) 0.7582(6) 0.2627(3) 0.070(3) Uani 1 1 d . . .
H20 H 0.8806 0.7746 0.2614 0.083 Uiso 1 1 calc R . .
C21 C 0.1175(5) 0.6428(5) 0.0819(2) 0.049(2) Uani 1 1 d . . .
C22 C 0.0019(5) 0.5566(5) 0.1696(3) 0.055(2) Uani 1 1 d . . .
C23 C 0.6000(5) 0.7457(5) 0.3744(2) 0.055(2) Uani 1 1 d . . .
C24 C 0.1569(6) 0.5626(5) 0.3756(2) 0.061(2) Uani 1 1 d . . .
C25 C 0.3376(6) 0.7565(5) 0.0501(2) 0.054(2) Uani 1 1 d . . .
C26 C 0.5224(5) 0.6930(5) 0.4218(2) 0.063(3) Uani 1 1 d . . .
H26A H 0.5467 0.6922 0.4455 0.076 Uiso 1 1 calc R . .
H26B H 0.4949 0.7399 0.4189 0.076 Uiso 1 1 calc R . .
C27 C 0.0056(5) 0.5714(5) 0.1052(2) 0.058(2) Uani 1 1 d . . .
H27A H -0.0347 0.5495 0.0895 0.070 Uiso 1 1 calc R . .
H27B H -0.0127 0.6206 0.1115 0.070 Uiso 1 1 calc R . .
C28 C 0.7171(6) 0.7956(5) 0.3456(2) 0.064(3) Uani 1 1 d . . .
H28A H 0.7651 0.8038 0.3601 0.076 Uiso 1 1 calc R . .
H28B H 0.6847 0.8401 0.3466 0.076 Uiso 1 1 calc R . .
C29 C -0.0458(5) 0.5130(5) 0.2258(2) 0.060(2) Uani 1 1 d . . .
H29A H -0.0987 0.4907 0.2247 0.072 Uiso 1 1 calc R . .
H29B H -0.0528 0.5659 0.2289 0.072 Uiso 1 1 calc R . .
C30 C 0.3872(6) 0.6471(5) 0.4111(3) 0.063(3) Uani 1 1 d . . .
C31 C 0.4635(5) 0.8146(5) 0.0344(3) 0.062(2) Uani 1 1 d . . .
H31A H 0.4712 0.8267 0.0095 0.074 Uiso 1 1 calc R . .
H31B H 0.4370 0.8564 0.0454 0.074 Uiso 1 1 calc R . .
C32 C 0.7113(6) 0.8748(5) 0.1709(3) 0.063(3) Uani 1 1 d . . .
C33 C 0.2090(5) 0.6964(5) 0.0396(2) 0.057(2) Uani 1 1 d . . .
H33A H 0.1891 0.6973 0.0152 0.069 Uiso 1 1 calc R . .
H33B H 0.1911 0.7414 0.0511 0.069 Uiso 1 1 calc R . .
C34 C 0.0100(5) 0.5264(5) 0.2847(3) 0.060(2) Uani 1 1 d . . .
C35 C 0.2596(5) 0.5864(5) 0.4208(3) 0.067(3) Uani 1 1 d . . .
H35A H 0.2476 0.5730 0.4452 0.080 Uiso 1 1 calc R . .
H35B H 0.2410 0.6367 0.4170 0.080 Uiso 1 1 calc R . .
C36 C 0.5647(6) 0.8466(5) 0.0793(3) 0.067(3) Uani 1 1 d . . .
C37 C 0.0361(5) 0.5104(5) 0.3487(2) 0.063(3) Uani 1 1 d . . .
H37A H 0.0202 0.5620 0.3488 0.076 Uiso 1 1 calc R . .
H37B H -0.0016 0.4831 0.3630 0.076 Uiso 1 1 calc R . .
C38 C 0.7237(6) 0.8340(5) 0.2839(2) 0.059(2) Uani 1 1 d . . .
C39 C 0.6906(5) 0.8856(5) 0.1074(3) 0.064(3) Uani 1 1 d . . .
H39A H 0.7333 0.9076 0.0937 0.077 Uiso 1 1 calc R . .
H39B H 0.6563 0.9254 0.1154 0.077 Uiso 1 1 calc R . .
C40 C 0.7816(6) 0.8723(5) 0.2282(2) 0.075(3) Uani 1 1 d . . .
H40A H 0.7465 0.9142 0.2323 0.090 Uiso 1 1 calc R . .
H40B H 0.8365 0.8900 0.2297 0.090 Uiso 1 1 calc R . .
C41 C 0.1097(5) 0.3989(4) 0.0953(2) 0.058(2) Uani 1 1 d . . .
H41A H 0.0641 0.3855 0.0802 0.070 Uiso 1 1 calc R . .
H41B H 0.1465 0.3574 0.0957 0.070 Uiso 1 1 calc R . .
C42 C 0.4404(6) 0.5700(5) 0.0313(2) 0.055(2) Uani 1 1 d . . .
C43 C 0.6687(6) 0.6648(5) 0.0570(3) 0.064(3) Uani 1 1 d . . .
C44 C 0.2259(6) 0.4574(5) 0.0694(2) 0.058(2) Uani 1 1 d . . .
C45 C 0.3080(5) 0.5166(4) 0.0246(2) 0.058(2) Uani 1 1 d . . .
H45A H 0.2871 0.5156 0.0003 0.069 Uiso 1 1 calc R . .
H45B H 0.3389 0.4718 0.0285 0.069 Uiso 1 1 calc R . .
C46 C 0.1053(6) 0.3701(5) 0.1585(3) 0.057(2) Uani 1 1 d . . .
C47 C 0.8516(7) 0.6839(6) 0.2092(3) 0.087(3) Uani 1 1 d . . .
H47A H 0.8542 0.6316 0.2036 0.104 Uiso 1 1 calc R . .
H47B H 0.9062 0.7019 0.2119 0.104 Uiso 1 1 calc R . .
C48 C 0.4813(6) 0.4544(6) 0.4014(3) 0.070(3) Uani 1 1 d . . .
C49 C 0.2554(7) 0.3718(5) 0.3645(3) 0.067(3) Uani 1 1 d . . .
C50 C 0.5596(5) 0.6417(5) 0.0148(2) 0.064(3) Uani 1 1 d . . .
H50A H 0.5832 0.5927 0.0158 0.077 Uiso 1 1 calc R . .
H50B H 0.5642 0.6598 -0.0094 0.077 Uiso 1 1 calc R . .
C51 C 0.1134(7) 0.3379(5) 0.2728(3) 0.074(3) Uani 1 1 d . . .
C52 C 0.7878(6) 0.6070(5) 0.3258(3) 0.078(3) Uani 1 1 d . . .
H52A H 0.7905 0.5571 0.3164 0.093 Uiso 1 1 calc R . .
H52B H 0.8368 0.6162 0.3395 0.093 Uiso 1 1 calc R . .
C53 C 0.7900(6) 0.7186(5) 0.0852(3) 0.070(3) Uani 1 1 d . . .
H53A H 0.8096 0.6685 0.0822 0.084 Uiso 1 1 calc R . .
H53B H 0.8253 0.7514 0.0724 0.084 Uiso 1 1 calc R . .
C54 C 0.3473(5) 0.4032(5) 0.4119(3) 0.067(3) Uani 1 1 d . . .
H54A H 0.3728 0.3588 0.4030 0.081 Uiso 1 1 calc R . .
H54B H 0.3307 0.3935 0.4361 0.081 Uiso 1 1 calc R . .
C55 C 0.6093(5) 0.5125(5) 0.4128(3) 0.079(3) Uani 1 1 d . . .
H55A H 0.6285 0.5206 0.4370 0.094 Uiso 1 1 calc R . .
H55B H 0.6273 0.4640 0.4054 0.094 Uiso 1 1 calc R . .
C56 C 0.6816(6) 0.5502(6) 0.3598(3) 0.075(3) Uani 1 1 d . . .
C57 C 0.0478(7) 0.3306(5) 0.2143(2) 0.073(3) Uani 1 1 d . . .
H57A H -0.0049 0.3079 0.2129 0.087 Uiso 1 1 calc R . .
H57B H 0.0874 0.2917 0.2117 0.087 Uiso 1 1 calc R . .
C58 C 0.8048(5) 0.6874(6) 0.1480(3) 0.067(3) Uani 1 1 d . . .
C59 C 0.7924(7) 0.6344(7) 0.2630(3) 0.084(3) Uani 1 1 d . . .
C60 C 0.1315(7) 0.3336(5) 0.3362(3) 0.086(3) Uani 1 1 d . . .
H60A H 0.0894 0.3143 0.3511 0.103 Uiso 1 1 calc R . .
H60B H 0.1657 0.2925 0.3296 0.103 Uiso 1 1 calc R . .
O1A O 0.0049(6) 0.8029(6) 0.2377(3) 0.165(4) Uani 1 1 d DU . .
N1A N 0.1809(7) 0.6527(6) 0.2292(3) 0.142(4) Uani 1 1 d DU B .
N2A N 0.0912(6) 0.7431(6) 0.2027(4) 0.143(4) Uani 1 1 d DU . .
N3A N 0.0874(7) 0.7190(6) 0.2638(4) 0.172(5) Uani 1 1 d DU B .
H3A H 0.0676 0.7272 0.2844 0.207 Uiso 1 1 calc R . .
C1A C 0.0617(8) 0.7536(7) 0.2362(5) 0.147(5) Uani 1 1 d DU . .
C2A C 0.1526(8) 0.6898(7) 0.2015(4) 0.121(4) Uani 1 1 d DU . .
C3A C 0.1469(8) 0.6689(7) 0.2593(4) 0.148(5) Uani 1 1 d DU . .
N1B N 0.1816(7) 0.6778(6) 0.1693(3) 0.121(4) Uani 1 1 d D . .
H1B H 0.1618 0.7051 0.1525 0.145 Uiso 1 1 calc R . .
C1B C 0.2383(8) 0.6283(7) 0.1592(4) 0.100(4) Uani 1 1 d D A .
C2B C 0.2919(8) 0.6515(7) 0.1342(3) 0.109(4) Uani 1 1 d D . .
H2B H 0.2885 0.6989 0.1246 0.131 Uiso 1 1 calc R . .
C3B C 0.3525(9) 0.6018(8) 0.1234(4) 0.139(6) Uani 1 1 d D A .
H3B H 0.3922 0.6158 0.1077 0.167 Uiso 1 1 calc R . .
C4B C 0.3493(9) 0.5266(8) 0.1386(4) 0.134(6) Uani 1 1 d D . .
C5B C 0.2907(10) 0.5073(9) 0.1628(5) 0.152(6) Uani 1 1 d D A .
H5B H 0.2910 0.4593 0.1718 0.183 Uiso 1 1 calc R . .
C6B C 0.2327(9) 0.5549(7) 0.1741(4) 0.143(6) Uani 1 1 d D . .
H6B H 0.1931 0.5412 0.1899 0.172 Uiso 1 1 calc R A .
C7B C 0.4204(10) 0.4868(8) 0.1264(5) 0.186(8) Uani 0.75(2) 1 d PD A 1
H7B1 H 0.4656 0.4960 0.1425 0.223 Uiso 0.75(2) 1 calc PR A 1
H7B2 H 0.4346 0.5034 0.1028 0.223 Uiso 0.75(2) 1 calc PR A 1
N2B N 0.3997(10) 0.4028(8) 0.1258(6) 0.165(8) Uani 0.75(2) 1 d PDU A 1
H2B1 H 0.3969 0.3860 0.1481 0.248 Uiso 0.75(2) 1 calc PR A 1
H2B2 H 0.4377 0.3782 0.1143 0.248 Uiso 0.75(2) 1 calc PR A 1
H2B3 H 0.3526 0.3961 0.1146 0.248 Uiso 0.75(2) 1 calc PRD A 1
C7E C 0.4204(10) 0.4868(8) 0.1264(5) 0.186(8) Uani 0.25(2) 1 d PD A 2
H7E1 H 0.4441 0.4680 0.1484 0.223 Uiso 0.25(2) 1 calc PR A 2
H7E2 H 0.4558 0.5264 0.1191 0.223 Uiso 0.25(2) 1 calc PR A 2
N2E N 0.438(2) 0.424(2) 0.0990(10) 0.165(8) Uani 0.25(2) 1 d PD A 2
H2E1 H 0.3920 0.4062 0.0903 0.248 Uiso 0.25(2) 1 calc PRD A 2
H2E2 H 0.4655 0.3879 0.1099 0.248 Uiso 0.25(2) 1 calc PR A 2
H2E3 H 0.4669 0.4423 0.0813 0.248 Uiso 0.25(2) 1 calc PRD A 2
N1C N 0.1641(13) 0.6216(11) 0.2878(5) 0.145(6) Uani 0.451(7) 1 d PDU B 1
H1C H 0.1405 0.6301 0.3076 0.174 Uiso 0.451(7) 1 calc PR B 1
C1C C 0.2153(12) 0.5632(10) 0.2867(5) 0.155(7) Uani 0.451(7) 1 d PDU B 1
C2C C 0.2012(13) 0.5102(11) 0.2611(6) 0.170(7) Uani 0.451(7) 1 d PDU B 1
H2C H 0.1581 0.5143 0.2451 0.204 Uiso 0.451(7) 1 calc PR B 1
C3C C 0.2545(13) 0.4491(11) 0.2597(6) 0.189(8) Uani 0.451(7) 1 d PDU B 1
H3C H 0.2480 0.4115 0.2430 0.227 Uiso 0.451(7) 1 calc PR B 1
C4C C 0.3207(13) 0.4485(11) 0.2864(6) 0.198(7) Uani 0.451(7) 1 d PDU B 1
C5C C 0.3300(14) 0.5046(13) 0.3114(6) 0.188(8) Uani 0.451(7) 1 d PDU B 1
H5C H 0.3726 0.5017 0.3277 0.225 Uiso 0.451(7) 1 calc PR B 1
C6C C 0.2796(13) 0.5640(13) 0.3131(5) 0.172(7) Uani 0.451(7) 1 d PDU B 1
H6C H 0.2860 0.6017 0.3298 0.206 Uiso 0.451(7) 1 calc PR B 1
C7C C 0.3669(13) 0.3812(12) 0.2801(8) 0.209(8) Uani 0.451(7) 1 d PDU B 1
H7C1 H 0.4059 0.3734 0.2993 0.251 Uiso 0.451(7) 1 calc PR B 1
H7C2 H 0.3951 0.3846 0.2578 0.251 Uiso 0.451(7) 1 calc PR B 1
N2C N 0.3050(14) 0.3161(12) 0.2787(8) 0.205(8) Uani 0.451(7) 1 d PDU B 1
H2C1 H 0.2619 0.3284 0.2911 0.307 Uiso 0.451(7) 1 calc PRD B 1
H2C2 H 0.3274 0.2756 0.2881 0.307 Uiso 0.451(7) 1 calc PR B 1
H2C3 H 0.2905 0.3073 0.2561 0.307 Uiso 0.451(7) 1 calc PR B 1
N1D N 0.1915(10) 0.6520(11) 0.2906(4) 0.145(6) Uani 0.549(7) 1 d PD B 2
H1D H 0.1762 0.6752 0.3093 0.174 Uiso 0.549(7) 1 calc PR B 2
C1D C 0.2544(10) 0.6053(11) 0.2962(4) 0.155(7) Uani 0.549(7) 1 d PD B 2
C2D C 0.2499(12) 0.5360(11) 0.2813(5) 0.170(7) Uani 0.549(7) 1 d PD B 2
H2D H 0.2052 0.5218 0.2677 0.204 Uiso 0.549(7) 1 calc PR B 2
C3D C 0.3151(13) 0.4867(12) 0.2870(6) 0.189(8) Uani 0.549(7) 1 d PD B 2
H3D H 0.3149 0.4391 0.2775 0.227 Uiso 0.549(7) 1 calc PR B 2
C4D C 0.3834(11) 0.5147(12) 0.3087(5) 0.198(7) Uani 0.549(7) 1 d PD B 2
C5D C 0.3821(12) 0.5857(12) 0.3228(5) 0.188(8) Uani 0.549(7) 1 d PD B 2
H5D H 0.4259 0.6011 0.3366 0.225 Uiso 0.549(7) 1 calc PR B 2
C6D C 0.3201(12) 0.6342(12) 0.3177(5) 0.172(7) Uani 0.549(7) 1 d PD B 2
H6D H 0.3201 0.6817 0.3271 0.206 Uiso 0.549(7) 1 calc PR B 2
C7D C 0.4427(13) 0.4551(12) 0.3110(7) 0.209(8) Uani 0.549(7) 1 d PD B 2
H7D1 H 0.4292 0.4164 0.2940 0.251 Uiso 0.549(7) 1 calc PR B 2
H7D2 H 0.4432 0.4337 0.3347 0.251 Uiso 0.549(7) 1 calc PR B 2
N2D N 0.5269(12) 0.4882(13) 0.3027(7) 0.205(8) Uani 0.549(7) 1 d PD B 2
H2D1 H 0.5550 0.4555 0.2902 0.307 Uiso 0.549(7) 1 calc PR B 2
H2D2 H 0.5530 0.4983 0.3230 0.307 Uiso 0.549(7) 1 calc PRD B 2
H2D3 H 0.5208 0.5296 0.2900 0.307 Uiso 0.549(7) 1 calc PR B 2
I1 I 0.2288(5) 0.2733(5) 0.0115(2) 0.180(5) Uani 0.176(4) 1 d PU . .
I2 I 0.0389(7) 0.6357(7) 0.9810(4) 0.129(7) Uani 0.099(5) 1 d PU . .
I3 I 0.0137(12) 0.7972(13) 0.0272(6) 0.241(13) Uani 0.121(6) 1 d PU . .
I4 I 0.4436(11) 0.1651(18) 0.0529(5) 0.200(11) Uani 0.099(7) 1 d PU . .
I5 I 0.6015(7) 0.3884(7) 0.1809(4) 0.210(8) Uani 0.133(4) 1 d PU . .
I6 I 0.4401(9) 0.0319(9) 0.0457(4) 0.336(12) Uani 0.176(5) 1 d PU . .
I7 I 0.4038(10) 0.0382(7) 0.9854(5) 0.209(10) Uani 0.112(4) 1 d PU . .
I8 I 0.8565(11) 0.8743(7) 0.0149(4) 0.139(6) Uani 0.117(4) 1 d PU . .
I9 I 0.1534(4) 0.8857(3) 0.99635(13) 0.167(3) Uani 0.219(3) 1 d PU . .
I10 I 0.5708(4) 0.1861(5) 0.1111(2) 0.163(5) Uani 0.160(3) 1 d PU . .
I11 I 0.6447(8) 0.0744(6) 0.0779(3) 0.237(7) Uani 0.166(4) 1 d PU . .
I12 I 0.7128(16) 0.9683(14) 0.0192(6) 0.193(11) Uani 0.092(5) 1 d PU . .
I13 I 0.8472(8) 0.5227(8) 0.0470(3) 0.268(9) Uani 0.165(5) 1 d PU . .
I14 I 0.8613(6) 0.6114(6) -0.0002(3) 0.208(6) Uani 0.165(4) 1 d PU . .
O1W O 0.0043(4) 0.7748(4) 0.1482(2) 0.109(3) Uani 1 1 d U . .
O2W O 0.6997(6) 0.1985(5) 0.0308(2) 0.137(3) Uani 1 1 d U . .
O3W O 0.6068(6) 0.4322(5) 0.0543(2) 0.143(4) Uani 1 1 d U . .
O4W O 0.3040(5) 0.2698(5) 0.1277(3) 0.144(4) Uani 1 1 d U . .
O5W O 0.2137(8) 0.6929(6) 0.9359(3) 0.174(5) Uani 1 1 d U . .
O6W O 0.8060(8) 0.4789(5) 0.1473(3) 0.175(4) Uani 1 1 d U . .
O7W O 0.3392(12) 0.2663(11) 0.0556(5) 0.090(8) Uani 0.52(4) 1 d PU . .
O8W O 0.7452(11) 0.4387(8) 0.0877(5) 0.228(7) Uani 0.835(5) 1 d PU . .
O9W O 0.6052(13) 0.5797(12) 0.1306(5) 0.162(8) Uani 0.50 1 d PU . .
O10W O 0.6617(13) 0.5355(14) 0.2057(6) 0.177(9) Uani 0.50 1 d PU . .
O11W O 0.4214(16) 0.6730(13) 0.3275(6) 0.169(10) Uani 0.451(7) 1 d PU B 1
O12W O 0.0875(6) 0.6141(5) 0.9545(3) 0.104(3) Uani 0.901(5) 1 d PU . .
O13W O 0.0008(10) 0.6609(9) 1.0128(5) 0.205(7) Uani 0.879(6) 1 d PU . .
O14W O 0.0135(17) 0.883(2) 0.0206(6) 0.206(18) Uani 0.52(4) 1 d PU . .
O15W O -0.030(2) 0.760(2) 0.0593(14) 0.23(3) Uani 0.40(4) 1 d PU . .
O16W O 0.5619(13) 0.3090(17) 0.1072(7) 0.174(13) Uani 0.53(4) 1 d PU . .
O17W O 0.5203(19) 0.3334(14) 0.0812(9) 0.166(16) Uani 0.47(4) 1 d PU . .
O18W O 0.2761(15) 0.284(2) 0.2102(7) 0.147(16) Uani 0.43(4) 1 d PU . .
O19W O 0.2915(18) 0.350(3) 0.2190(10) 0.243(17) Uani 0.57(4) 1 d PU . .
O20W O 0.308(3) 0.266(2) 0.0693(11) 0.209(18) Uani 0.48(4) 1 d PU . .
O21W O 0.428(3) 0.221(3) 0.0599(10) 0.23(2) Uani 0.48(4) 1 d PU . .
O22W O 0.5326(11) 0.4439(11) 0.2252(5) 0.138(11) Uani 0.50(2) 1 d PU . .
O23W O 0.420(3) 0.400(4) 0.2069(14) 0.29(3) Uani 0.46(6) 1 d PU . .
O24W O 0.3819(11) 0.6371(10) 0.2259(5) 0.227(10) Uani 0.778(19) 1 d PU . .
O25W O 0.471(3) 0.538(3) 0.2196(11) 0.14(2) Uani 0.222(19) 1 d PU . .
O26W O 0.498(2) 0.224(2) 0.1750(6) 0.140(13) Uani 0.55(6) 1 d PU . .
O27W O 0.449(3) 0.259(2) 0.1681(10) 0.149(16) Uani 0.45(6) 1 d PU . .
O28W O 0.423(2) 0.337(3) 0.1893(12) 0.19(3) Uani 0.37(5) 1 d PU . .
O29W O 0.771(2) 0.9615(16) 0.0166(7) 0.245(13) Uani 0.781(3) 1 d PU . .
O30W O 0.8549(14) 0.8447(14) -0.0028(6) 0.193(11) Uani 0.824(4) 1 d PU . .
O31W O 0.5569(18) 0.7097(17) 0.1458(8) 0.239(13) Uani 0.50 1 d PU . .
O32W O 0.497(2) 0.706(2) 0.1793(12) 0.144(14) Uani 0.25 1 d PU . .
O33W O 0.555(2) 0.7243(17) 0.2190(9) 0.210(13) Uani 0.50 1 d PU . .
O34W O 0.601(3) 0.730(3) 0.2291(14) 0.181(7) Uani 0.318(16) 1 d PU . .
O35W O 0.5664(9) 0.6585(9) 0.2911(5) 0.181(7) Uani 0.682(16) 1 d PU . .
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
_geom_angle_publ_flag
C25 N1 C16 111.6(7) . . ?
C25 N1 C33 120.2(7) . . ?
C16 N1 C33 122.0(7) . . ?
C34 N2 C29 120.2(7) . . ?
C34 N2 C7 110.8(7) . . ?
C29 N2 C7 123.0(7) . . ?
C21 N3 C33 120.8(7) . . ?
C21 N3 C4 111.4(7) . . ?
C33 N3 C4 122.8(7) . . ?
C30 N4 C35 120.8(8) . . ?
C30 N4 C11 111.2(8) . . ?
C35 N4 C11 122.0(8) . . ?
C38 N5 C40 120.7(8) . . ?
C38 N5 C20 112.2(8) . . ?
C40 N5 C20 123.4(8) . . ?
C23 N6 C28 121.6(7) . . ?
C23 N6 C18 112.7(7) . . ?
C28 N6 C18 121.1(7) . . ?
C23 N7 C26 120.4(7) . . ?
C23 N7 C2 111.8(7) . . ?
C26 N7 C2 122.5(7) . . ?
C21 N8 C1 112.2(7) . . ?
C21 N8 C27 123.1(7) . . ?
C1 N8 C27 122.7(7) . . ?
C22 N9 C27 122.5(7) . . ?
C22 N9 C14 112.6(7) . . ?
C27 N9 C14 122.8(7) . . ?
C24 N10 C35 122.8(8) . . ?
C24 N10 C3 111.9(8) . . ?
C35 N10 C3 121.6(8) . . ?
C30 N11 C26 122.4(8) . . ?
C30 N11 C13 112.0(8) . . ?
C26 N11 C13 123.4(8) . . ?
C22 N12 C29 119.8(7) . . ?
C22 N12 C12 112.0(7) . . ?
C29 N12 C12 122.3(7) . . ?
C24 N13 C9 112.0(7) . . ?
C24 N13 C37 122.7(7) . . ?
C9 N13 C37 121.9(8) . . ?
C25 N14 C31 121.4(7) . . ?
C25 N14 C5 112.1(7) . . ?
C31 N14 C5 121.6(7) . . ?
C32 N15 C40 122.5(8) . . ?
C32 N15 C8 111.6(8) . . ?
C40 N15 C8 122.8(8) . . ?
C34 N16 C37 123.1(7) . . ?
C34 N16 C15 111.5(8) . . ?
C37 N16 C15 122.2(7) . . ?
C36 N17 C10 112.0(8) . . ?
C36 N17 C31 122.0(8) . . ?
C10 N17 C31 123.5(8) . . ?
C38 N18 C28 120.8(7) . . ?
C38 N18 C19 112.4(7) . . ?
C28 N18 C19 122.6(8) . . ?
C36 N19 C17 112.6(8) . . ?
C36 N19 C39 121.3(8) . . ?
C17 N19 C39 123.3(8) . . ?
C32 N20 C39 121.1(8) . . ?
C32 N20 C6 111.7(8) . . ?
C39 N20 C6 121.3(8) . . ?
C44 N21 C4 111.5(7) . . ?
C44 N21 C45 120.9(7) . . ?
C4 N21 C45 122.0(7) . . ?
C48 N22 C54 123.1(8) . . ?
C48 N22 C11 111.8(8) . . ?
C54 N22 C11 122.8(8) . . ?
C42 N23 C16 112.2(7) . . ?
C42 N23 C45 120.5(7) . . ?
C16 N23 C45 121.8(7) . . ?
C44 N24 C1 112.1(7) . . ?
C44 N24 C41 120.8(7) . . ?
C1 N24 C41 123.3(7) . . ?
C49 N25 C54 119.8(8) . . ?
C49 N25 C3 112.2(8) . . ?
C54 N25 C3 121.4(8) . . ?
C46 N26 C12 112.8(8) . . ?
C46 N26 C57 121.5(8) . . ?
C12 N26 C57 120.7(8) . . ?
C46 N27 C41 123.1(7) . . ?
C46 N27 C14 110.9(7) . . ?
C41 N27 C14 121.6(7) . . ?
C58 N28 C8 110.1(8) . . ?
C58 N28 C47 119.6(8) . . ?
C8 N28 C47 121.6(9) . . ?
C51 N29 C60 120.6(9) . . ?
C51 N29 C15 113.2(8) . . ?
C60 N29 C15 122.9(9) . . ?
C43 N30 C50 121.9(8) . . ?
C43 N30 C10 111.7(8) . . ?
C50 N30 C10 123.4(8) . . ?
C43 N31 C17 113.0(8) . . ?
C43 N31 C53 123.7(8) . . ?
C17 N31 C53 121.3(8) . . ?
C49 N32 C60 120.6(8) . . ?
C49 N32 C9 112.3(8) . . ?
C60 N32 C9 122.1(9) . . ?
C42 N33 C5 111.9(7) . . ?
C42 N33 C50 122.9(7) . . ?
C5 N33 C50 122.3(7) . . ?
C56 N34 C52 120.6(8) . . ?
C56 N34 C18 111.1(8) . . ?
C52 N34 C18 122.3(9) . . ?
C48 N35 C13 112.8(8) . . ?
C48 N35 C55 120.2(8) . . ?
C13 N35 C55 122.8(8) . . ?
C58 N36 C6 112.0(8) . . ?
C58 N36 C53 123.5(8) . . ?
C6 N36 C53 123.9(8) . . ?
C51 N37 C7 112.2(8) . . ?
C51 N37 C57 121.1(8) . . ?
C7 N37 C57 122.7(8) . . ?
C59 N38 C20 112.3(9) . . ?
C59 N38 C47 121.5(9) . . ?
C20 N38 C47 119.5(9) . . ?
C56 N39 C2 113.2(8) . . ?
C56 N39 C55 123.0(8) . . ?
C2 N39 C55 122.4(8) . . ?
C59 N40 C19 111.0(9) . . ?
C59 N40 C52 120.4(9) . . ?
C19 N40 C52 123.0(9) . . ?
N8 C1 N24 115.5(7) . . ?
N8 C1 C4 103.6(6) . . ?
N24 C1 C4 103.3(7) . . ?
N8 C1 H1 111.3 . . ?
N24 C1 H1 111.3 . . ?
C4 C1 H1 111.3 . . ?
N39 C2 N7 114.6(7) . . ?
N39 C2 C18 103.4(7) . . ?
N7 C2 C18 103.2(7) . . ?
N39 C2 H2 111.7 . . ?
N7 C2 H2 111.7 . . ?
C18 C2 H2 111.7 . . ?
N25 C3 N10 113.7(7) . . ?
N25 C3 C9 104.0(7) . . ?
N10 C3 C9 102.6(7) . . ?
N25 C3 H3 112.0 . . ?
N10 C3 H3 112.0 . . ?
C9 C3 H3 112.0 . . ?
N21 C4 N3 114.1(7) . . ?
N21 C4 C1 103.9(7) . . ?
N3 C4 C1 103.4(6) . . ?
N21 C4 H4 111.6 . . ?
N3 C4 H4 111.6 . . ?
C1 C4 H4 111.6 . . ?
N33 C5 N14 115.0(7) . . ?
N33 C5 C16 104.0(7) . . ?
N14 C5 C16 103.4(7) . . ?
N33 C5 H5 111.3 . . ?
N14 C5 H5 111.3 . . ?
C16 C5 H5 111.3 . . ?
N36 C6 N20 115.1(7) . . ?
N36 C6 C8 103.0(7) . . ?
N20 C6 C8 102.7(7) . . ?
N36 C6 H6 111.8 . . ?
N20 C6 H6 111.8 . . ?
C8 C6 H6 111.8 . . ?
N37 C7 N2 113.8(8) . . ?
N37 C7 C15 103.4(8) . . ?
N2 C7 C15 103.6(7) . . ?
N37 C7 H7 111.8 . . ?
N2 C7 H7 111.8 . . ?
C15 C7 H7 111.8 . . ?
N28 C8 N15 113.7(7) . . ?
N28 C8 C6 103.6(7) . . ?
N15 C8 C6 103.9(8) . . ?
N28 C8 H8 111.7 . . ?
N15 C8 H8 111.7 . . ?
C6 C8 H8 111.7 . . ?
N13 C9 N32 114.5(7) . . ?
N13 C9 C3 104.5(7) . . ?
N32 C9 C3 102.7(7) . . ?
N13 C9 H9 111.5 . . ?
N32 C9 H9 111.5 . . ?
C3 C9 H9 111.5 . . ?
N17 C10 N30 115.1(7) . . ?
N17 C10 C17 103.3(7) . . ?
N30 C10 C17 104.1(7) . . ?
N17 C10 H10 111.3 . . ?
N30 C10 H10 111.3 . . ?
C17 C10 H10 111.3 . . ?
N22 C11 N4 114.7(8) . . ?
N22 C11 C13 103.6(7) . . ?
N4 C11 C13 103.6(7) . . ?
N22 C11 H11 111.5 . . ?
N4 C11 H11 111.5 . . ?
C13 C11 H11 111.5 . . ?
N26 C12 N12 114.4(7) . . ?
N26 C12 C14 103.2(7) . . ?
N12 C12 C14 103.9(6) . . ?
N26 C12 H12 111.6 . . ?
N12 C12 H12 111.6 . . ?
C14 C12 H12 111.6 . . ?
N35 C13 N11 114.2(8) . . ?
N35 C13 C11 103.3(7) . . ?
N11 C13 C11 103.6(7) . . ?
N35 C13 H13 111.7 . . ?
N11 C13 H13 111.7 . . ?
C11 C13 H13 111.7 . . ?
N9 C14 N27 114.3(7) . . ?
N9 C14 C12 102.8(7) . . ?
N27 C14 C12 103.4(7) . . ?
N9 C14 H14 111.9 . . ?
N27 C14 H14 111.9 . . ?
C12 C14 H14 111.9 . . ?
N16 C15 N29 115.1(8) . . ?
N16 C15 C7 103.3(7) . . ?
N29 C15 C7 102.6(8) . . ?
N16 C15 H15 111.7 . . ?
N29 C15 H15 111.7 . . ?
C7 C15 H15 111.7 . . ?
N1 C16 N23 114.1(7) . . ?
N1 C16 C5 104.2(6) . . ?
N23 C16 C5 103.4(7) . . ?
N1 C16 H16 111.6 . . ?
N23 C16 H16 111.6 . . ?
C5 C16 H16 111.6 . . ?
N19 C17 N31 114.9(8) . . ?
N19 C17 C10 103.2(7) . . ?
N31 C17 C10 102.3(7) . . ?
N19 C17 H17 111.9 . . ?
N31 C17 H17 111.9 . . ?
C10 C17 H17 111.9 . . ?
N34 C18 N6 114.2(8) . . ?
N34 C18 C2 104.0(7) . . ?
N6 C18 C2 103.2(7) . . ?
N34 C18 H18 111.6 . . ?
N6 C18 H18 111.6 . . ?
C2 C18 H18 111.6 . . ?
N40 C19 N18 115.3(8) . . ?
N40 C19 C20 104.9(8) . . ?
N18 C19 C20 103.0(7) . . ?
N40 C19 H19 111.0 . . ?
N18 C19 H19 111.0 . . ?
C20 C19 H19 111.0 . . ?
N38 C20 N5 115.6(8) . . ?
N38 C20 C19 102.7(8) . . ?
N5 C20 C19 103.9(7) . . ?
N38 C20 H20 111.3 . . ?
N5 C20 H20 111.3 . . ?
C19 C20 H20 111.3 . . ?
O1 C21 N3 125.3(8) . . ?
O1 C21 N8 125.6(8) . . ?
N3 C21 N8 109.1(7) . . ?
O3 C22 N9 125.2(9) . . ?
O3 C22 N12 126.3(9) . . ?
N9 C22 N12 108.5(8) . . ?
O4 C23 N6 125.4(9) . . ?
O4 C23 N7 126.2(8) . . ?
N6 C23 N7 108.4(8) . . ?
O9 C24 N13 125.1(9) . . ?
O9 C24 N10 126.1(9) . . ?
N13 C24 N10 108.8(8) . . ?
O2 C25 N14 125.8(8) . . ?
O2 C25 N1 125.9(9) . . ?
N14 C25 N1 108.2(7) . . ?
N11 C26 N7 113.4(7) . . ?
N11 C26 H26A 108.9 . . ?
N7 C26 H26A 108.9 . . ?
N11 C26 H26B 108.9 . . ?
N7 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N8 C27 N9 113.6(7) . . ?
N8 C27 H27A 108.8 . . ?
N9 C27 H27A 108.8 . . ?
N8 C27 H27B 108.8 . . ?
N9 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
N6 C28 N18 112.8(8) . . ?
N6 C28 H28A 109.0 . . ?
N18 C28 H28A 109.0 . . ?
N6 C28 H28B 109.0 . . ?
N18 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N12 C29 N2 113.4(7) . . ?
N12 C29 H29A 108.9 . . ?
N2 C29 H29A 108.9 . . ?
N12 C29 H29B 108.9 . . ?
N2 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
O5 C30 N11 125.5(9) . . ?
O5 C30 N4 125.3(9) . . ?
N11 C30 N4 109.2(8) . . ?
N17 C31 N14 114.1(7) . . ?
N17 C31 H31A 108.7 . . ?
N14 C31 H31A 108.7 . . ?
N17 C31 H31B 108.7 . . ?
N14 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O6 C32 N15 125.8(10) . . ?
O6 C32 N20 125.6(10) . . ?
N15 C32 N20 108.6(9) . . ?
N1 C33 N3 112.9(7) . . ?
N1 C33 H33A 109.0 . . ?
N3 C33 H33A 109.0 . . ?
N1 C33 H33B 109.0 . . ?
N3 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O8 C34 N2 125.7(9) . . ?
O8 C34 N16 124.4(9) . . ?
N2 C34 N16 109.9(8) . . ?
N10 C35 N4 113.6(7) . . ?
N10 C35 H35A 108.8 . . ?
N4 C35 H35A 108.8 . . ?
N10 C35 H35B 108.8 . . ?
N4 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
O10 C36 N19 125.3(9) . . ?
O10 C36 N17 126.1(9) . . ?
N19 C36 N17 108.6(8) . . ?
N13 C37 N16 113.1(7) . . ?
N13 C37 H37A 109.0 . . ?
N16 C37 H37A 109.0 . . ?
N13 C37 H37B 109.0 . . ?
N16 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O7 C38 N5 125.9(9) . . ?
O7 C38 N18 125.9(9) . . ?
N5 C38 N18 108.2(8) . . ?
N20 C39 N19 113.7(7) . . ?
N20 C39 H39A 108.8 . . ?
N19 C39 H39A 108.8 . . ?
N20 C39 H39B 108.8 . . ?
N19 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N15 C40 N5 113.1(7) . . ?
N15 C40 H40A 109.0 . . ?
N5 C40 H40A 109.0 . . ?
N15 C40 H40B 109.0 . . ?
N5 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N27 C41 N24 113.2(7) . . ?
N27 C41 H41A 108.9 . . ?
N24 C41 H41A 108.9 . . ?
N27 C41 H41B 108.9 . . ?
N24 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
O11 C42 N23 126.5(8) . . ?
O11 C42 N33 125.2(9) . . ?
N23 C42 N33 108.3(8) . . ?
O15 C43 N30 125.9(9) . . ?
O15 C43 N31 125.3(10) . . ?
N30 C43 N31 108.8(8) . . ?
O12 C44 N24 126.7(8) . . ?
O12 C44 N21 124.6(9) . . ?
N24 C44 N21 108.7(8) . . ?
N21 C45 N23 113.2(7) . . ?
N21 C45 H45A 108.9 . . ?
N23 C45 H45A 108.9 . . ?
N21 C45 H45B 108.9 . . ?
N23 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
O14 C46 N26 126.7(9) . . ?
O14 C46 N27 124.1(9) . . ?
N26 C46 N27 109.2(8) . . ?
N38 C47 N28 113.8(8) . . ?
N38 C47 H47A 108.8 . . ?
N28 C47 H47A 108.8 . . ?
N38 C47 H47B 108.8 . . ?
N28 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
O13 C48 N35 126.5(10) . . ?
O13 C48 N22 125.3(10) . . ?
N35 C48 N22 108.3(9) . . ?
O17 C49 N25 125.5(10) . . ?
O17 C49 N32 126.3(10) . . ?
N25 C49 N32 108.2(9) . . ?
N30 C50 N33 114.7(7) . . ?
N30 C50 H50A 108.6 . . ?
N33 C50 H50A 108.6 . . ?
N30 C50 H50B 108.6 . . ?
N33 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
O18 C51 N29 126.1(10) . . ?
O18 C51 N37 125.5(11) . . ?
N29 C51 N37 108.4(9) . . ?
N34 C52 N40 112.6(8) . . ?
N34 C52 H52A 109.1 . . ?
N40 C52 H52A 109.1 . . ?
N34 C52 H52B 109.1 . . ?
N40 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
N36 C53 N31 114.2(8) . . ?
N36 C53 H53A 108.7 . . ?
N31 C53 H53A 108.7 . . ?
N36 C53 H53B 108.7 . . ?
N31 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
N25 C54 N22 112.4(7) . . ?
N25 C54 H54A 109.1 . . ?
N22 C54 H54A 109.1 . . ?
N25 C54 H54B 109.1 . . ?
N22 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
N39 C55 N35 112.4(8) . . ?
N39 C55 H55A 109.1 . . ?
N35 C55 H55A 109.1 . . ?
N39 C55 H55B 109.1 . . ?
N35 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
O19 C56 N39 126.9(11) . . ?
O19 C56 N34 125.3(10) . . ?
N39 C56 N34 107.8(9) . . ?
N37 C57 N26 112.9(7) . . ?
N37 C57 H57A 109.0 . . ?
N26 C57 H57A 109.0 . . ?
N37 C57 H57B 109.0 . . ?
N26 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O16 C58 N36 125.0(10) . . ?
O16 C58 N28 125.3(10) . . ?
N36 C58 N28 109.7(9) . . ?
O20 C59 N40 126.2(11) . . ?
O20 C59 N38 125.1(11) . . ?
N40 C59 N38 108.7(10) . . ?
N32 C60 N29 112.7(8) . . ?
N32 C60 H60A 109.0 . . ?
N29 C60 H60A 109.0 . . ?
N32 C60 H60B 109.0 . . ?
N29 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C3A N1A C2A 114.5(14) . . ?
C1A N2A C2A 113.4(15) . . ?
C1A N3A C3A 117.5(16) . . ?
C1A N3A H3A 121.2 . . ?
C3A N3A H3A 121.2 . . ?
N3A C1A O1A 122.3(18) . . ?
N3A C1A N2A 123.7(17) . . ?
O1A C1A N2A 113.9(16) . . ?
N1A C2A N1B 120.3(14) . . ?
N1A C2A N2A 125.0(16) . . ?
N1B C2A N2A 114.7(14) . . ?
N1A C3A N3A 125.9(14) . . ?
N1A C3A N1C 116.2(16) . . ?
N3A C3A N1C 117.0(16) . . ?
N1A C3A N1D 116.2(15) . . ?
N3A C3A N1D 114.6(15) . . ?
C2A N1B C1B 128.9(12) . . ?
C2A N1B H1B 115.6 . . ?
C1B N1B H1B 115.6 . . ?
N1B C1B C2B 117.0(12) . . ?
N1B C1B C6B 116.5(13) . . ?
C2B C1B C6B 126.3(12) . . ?
C1B C2B C3B 118.6(13) . . ?
C1B C2B H2B 120.7 . . ?
C3B C2B H2B 120.7 . . ?
C2B C3B C4B 116.3(13) . . ?
C2B C3B H3B 121.8 . . ?
C4B C3B H3B 121.8 . . ?
C5B C4B C7B 131.5(13) . . ?
C5B C4B C3B 120.9(13) . . ?
C7B C4B C3B 107.3(12) . . ?
C6B C5B C4B 123.6(15) . . ?
C6B C5B H5B 118.2 . . ?
C4B C5B H5B 118.2 . . ?
C5B C6B C1B 114.1(14) . . ?
C5B C6B H6B 123.0 . . ?
C1B C6B H6B 123.0 . . ?
C4B C7B N2B 107.6(10) . . ?
C4B C7B H7B1 110.2 . . ?
N2B C7B H7B1 110.2 . . ?
C4B C7B H7B2 110.2 . . ?
N2B C7B H7B2 110.2 . . ?
H7B1 C7B H7B2 108.5 . . ?
H2E1 N2E H2E2 109.5 . . ?
H2E1 N2E H2E3 109.5 . . ?
H2E2 N2E H2E3 109.5 . . ?
C1C N1C C3A 124.8(14) . . ?
C1C N1C H1C 117.6 . . ?
C3A N1C H1C 117.6 . . ?
N1C C1C C2C 117.7(14) . . ?
N1C C1C C6C 115.4(14) . . ?
C2C C1C C6C 127.0(13) . . ?
C1C C2C C3C 118.0(14) . . ?
C1C C2C H2C 121.0 . . ?
C3C C2C H2C 121.0 . . ?
C2C C3C C4C 116.2(14) . . ?
C2C C3C H3C 121.9 . . ?
C4C C3C H3C 121.9 . . ?
C5C C4C C7C 131.6(14) . . ?
C5C C4C C3C 121.7(14) . . ?
C7C C4C C3C 106.7(12) . . ?
C6C C5C C4C 123.0(16) . . ?
C6C C5C H5C 118.5 . . ?
C4C C5C H5C 118.5 . . ?
C5C C6C C1C 114.2(15) . . ?
C5C C6C H6C 122.9 . . ?
C1C C6C H6C 122.9 . . ?
C4C C7C N2C 106.4(10) . . ?
C4C C7C H7C1 110.5 . . ?
N2C C7C H7C1 110.5 . . ?
C4C C7C H7C2 110.5 . . ?
N2C C7C H7C2 110.5 . . ?
H7C1 C7C H7C2 108.6 . . ?
C1D N1D C3A 131.0(14) . . ?
C1D N1D H1D 114.5 . . ?
C3A N1D H1D 114.5 . . ?
N1D C1D C2D 117.8(14) . . ?
N1D C1D C6D 115.9(14) . . ?
C2D C1D C6D 126.3(13) . . ?
C1D C2D C3D 118.4(14) . . ?
C1D C2D H2D 120.8 . . ?
C3D C2D H2D 120.8 . . ?
C2D C3D C4D 116.6(14) . . ?
C2D C3D H3D 121.7 . . ?
C4D C3D H3D 121.7 . . ?
C5D C4D C7D 132.3(14) . . ?
C5D C4D C3D 120.7(14) . . ?
C7D C4D C3D 107.1(13) . . ?
C6D C5D C4D 123.8(16) . . ?
C6D C5D H5D 118.1 . . ?
C4D C5D H5D 118.1 . . ?
C5D C6D C1D 114.2(15) . . ?
C5D C6D H6D 122.9 . . ?
C1D C6D H6D 122.9 . . ?
C4D C7D N2D 108.3(11) . . ?
C4D C7D H7D1 110.0 . . ?
N2D C7D H7D1 110.0 . . ?
C4D C7D H7D2 110.0 . . ?
N2D C7D H7D2 110.0 . . ?
H7D1 C7D H7D2 108.4 . . ?
C7D N2D H2D1 109.5 . . ?
C7D N2D H2D2 109.5 . . ?
H2D1 N2D H2D2 109.5 . . ?
C7D N2D H2D3 109.5 . . ?
H2D1 N2D H2D3 109.5 . . ?
H2D2 N2D H2D3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.233(9) . ?
O2 C25 1.217(10) . ?
O3 C22 1.227(10) . ?
O4 C23 1.223(10) . ?
O5 C30 1.238(10) . ?
O6 C32 1.221(11) . ?
O7 C38 1.215(10) . ?
O8 C34 1.229(10) . ?
O9 C24 1.231(10) . ?
O10 C36 1.229(11) . ?
O11 C42 1.216(10) . ?
O12 C44 1.222(10) . ?
O13 C48 1.215(11) . ?
O14 C46 1.233(10) . ?
O15 C43 1.227(10) . ?
O16 C58 1.232(11) . ?
O17 C49 1.215(11) . ?
O18 C51 1.215(11) . ?
O19 C56 1.225(11) . ?
O20 C59 1.205(13) . ?
N1 C25 1.381(10) . ?
N1 C16 1.441(10) . ?
N1 C33 1.448(10) . ?
N2 C34 1.353(11) . ?
N2 C29 1.438(10) . ?
N2 C7 1.462(10) . ?
N3 C21 1.364(10) . ?
N3 C33 1.452(10) . ?
N3 C4 1.456(9) . ?
N4 C30 1.369(11) . ?
N4 C35 1.451(11) . ?
N4 C11 1.451(11) . ?
N5 C38 1.368(11) . ?
N5 C40 1.447(11) . ?
N5 C20 1.460(11) . ?
N6 C23 1.363(10) . ?
N6 C28 1.439(11) . ?
N6 C18 1.449(10) . ?
N7 C23 1.364(11) . ?
N7 C26 1.451(10) . ?
N7 C2 1.462(10) . ?
N8 C21 1.366(10) . ?
N8 C1 1.436(10) . ?
N8 C27 1.441(10) . ?
N9 C22 1.360(11) . ?
N9 C27 1.443(10) . ?
N9 C14 1.454(10) . ?
N10 C24 1.367(11) . ?
N10 C35 1.425(11) . ?
N10 C3 1.456(10) . ?
N11 C30 1.359(11) . ?
N11 C26 1.440(10) . ?
N11 C13 1.445(10) . ?
N12 C22 1.369(11) . ?
N12 C29 1.434(10) . ?
N12 C12 1.443(10) . ?
N13 C24 1.358(11) . ?
N13 C9 1.433(10) . ?
N13 C37 1.435(11) . ?
N14 C25 1.372(11) . ?
N14 C31 1.443(10) . ?
N14 C5 1.446(10) . ?
N15 C32 1.363(12) . ?
N15 C40 1.438(11) . ?
N15 C8 1.457(11) . ?
N16 C34 1.369(11) . ?
N16 C37 1.445(11) . ?
N16 C15 1.445(11) . ?
N17 C36 1.371(11) . ?
N17 C10 1.436(11) . ?
N17 C31 1.439(11) . ?
N18 C38 1.374(11) . ?
N18 C28 1.440(10) . ?
N18 C19 1.464(11) . ?
N19 C36 1.357(11) . ?
N19 C17 1.433(10) . ?
N19 C39 1.464(10) . ?
N20 C32 1.369(11) . ?
N20 C39 1.427(11) . ?
N20 C6 1.457(11) . ?
N21 C44 1.381(10) . ?
N21 C4 1.441(10) . ?
N21 C45 1.448(10) . ?
N22 C48 1.378(11) . ?
N22 C54 1.445(11) . ?
N22 C11 1.449(11) . ?
N23 C42 1.362(11) . ?
N23 C16 1.450(10) . ?
N23 C45 1.451(10) . ?
N24 C44 1.363(11) . ?
N24 C1 1.446(10) . ?
N24 C41 1.453(10) . ?
N25 C49 1.359(11) . ?
N25 C54 1.435(11) . ?
N25 C3 1.452(10) . ?
N26 C46 1.350(11) . ?
N26 C12 1.429(10) . ?
N26 C57 1.460(11) . ?
N27 C46 1.364(11) . ?
N27 C41 1.430(10) . ?
N27 C14 1.455(10) . ?
N28 C58 1.363(12) . ?
N28 C8 1.444(11) . ?
N28 C47 1.457(11) . ?
N29 C51 1.341(12) . ?
N29 C60 1.442(11) . ?
N29 C15 1.455(11) . ?
N30 C43 1.358(11) . ?
N30 C50 1.443(10) . ?
N30 C10 1.445(10) . ?
N31 C43 1.366(11) . ?
N31 C17 1.440(11) . ?
N31 C53 1.458(11) . ?
N32 C49 1.369(12) . ?
N32 C60 1.429(11) . ?
N32 C9 1.460(11) . ?
N33 C42 1.385(11) . ?
N33 C5 1.436(10) . ?
N33 C50 1.444(10) . ?
N34 C56 1.386(12) . ?
N34 C52 1.440(11) . ?
N34 C18 1.445(11) . ?
N35 C48 1.356(11) . ?
N35 C13 1.444(11) . ?
N35 C55 1.450(11) . ?
N36 C58 1.340(12) . ?
N36 C6 1.438(10) . ?
N36 C53 1.446(11) . ?
N37 C51 1.377(12) . ?
N37 C7 1.444(11) . ?
N37 C57 1.452(11) . ?
N38 C59 1.368(13) . ?
N38 C20 1.432(12) . ?
N38 C47 1.452(11) . ?
N39 C56 1.368(12) . ?
N39 C2 1.425(11) . ?
N39 C55 1.439(11) . ?
N40 C59 1.367(13) . ?
N40 C19 1.431(12) . ?
N40 C52 1.440(11) . ?
C1 C4 1.549(11) . ?
C1 H1 0.9900 . ?
C2 C18 1.541(12) . ?
C2 H2 0.9900 . ?
C3 C9 1.538(12) . ?
C3 H3 0.9900 . ?
C4 H4 0.9900 . ?
C5 C16 1.544(11) . ?
C5 H5 0.9900 . ?
C6 C8 1.536(12) . ?
C6 H6 0.9900 . ?
C7 C15 1.553(12) . ?
C7 H7 0.9900 . ?
C8 H8 0.9900 . ?
C9 H9 0.9900 . ?
C10 C17 1.556(12) . ?
C10 H10 0.9900 . ?
C11 C13 1.542(12) . ?
C11 H11 0.9900 . ?
C12 C14 1.546(11) . ?
C12 H12 0.9900 . ?
C13 H13 0.9900 . ?
C14 H14 0.9900 . ?
C15 H15 0.9900 . ?
C16 H16 0.9900 . ?
C17 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C20 1.539(12) . ?
C19 H19 0.9900 . ?
C20 H20 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
O1A C1A 1.316(17) . ?
N1A C3A 1.319(17) . ?
N1A C2A 1.330(16) . ?
N2A C1A 1.386(18) . ?
N2A C2A 1.422(16) . ?
N3A C1A 1.288(18) . ?
N3A C3A 1.371(18) . ?
N3A H3A 0.8700 . ?
C2A N1B 1.341(16) . ?
C3A N1C 1.410(10) . ?
C3A N1D 1.427(10) . ?
N1B C1B 1.374(12) . ?
N1B H1B 0.8700 . ?
C1B C2B 1.387(15) . ?
C1B C6B 1.457(16) . ?
C2B C3B 1.432(15) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.490(18) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.406(18) . ?
C4B C7B 1.481(16) . ?
C5B C6B 1.382(16) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7B N2B 1.575(15) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
N2B H2B1 0.9000 . ?
N2B H2B2 0.9000 . ?
N2B H2B3 0.9000 . ?
N2E H2E1 0.9000 . ?
N2E H2E2 0.9000 . ?
N2E H2E3 0.9000 . ?
N1C C1C 1.373(13) . ?
N1C H1C 0.8700 . ?
C1C C2C 1.389(15) . ?
C1C C6C 1.460(17) . ?
C2C C3C 1.433(15) . ?
C2C H2C 0.9400 . ?
C3C C4C 1.491(18) . ?
C3C H3C 0.9400 . ?
C4C C5C 1.403(18) . ?
C4C C7C 1.477(17) . ?
C5C C6C 1.379(16) . ?
C5C H5C 0.9400 . ?
C6C H6C 0.9400 . ?
C7C N2C 1.580(15) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
N2C H2C1 0.9000 . ?
N2C H2C2 0.9000 . ?
N2C H2C3 0.9000 . ?
N1D C1D 1.373(13) . ?
N1D H1D 0.8700 . ?
C1D C2D 1.389(15) . ?
C1D C6D 1.459(17) . ?
C2D C3D 1.433(15) . ?
C2D H2D 0.9400 . ?
C3D C4D 1.492(18) . ?
C3D H3D 0.9400 . ?
C4D C5D 1.404(18) . ?
C4D C7D 1.478(17) . ?
C5D C6D 1.380(16) . ?
C5D H5D 0.9400 . ?
C6D H6D 0.9400 . ?
C7D N2D 1.579(15) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
N2D H2D1 0.9000 . ?
N2D H2D2 0.9000 . ?
N2D H2D3 0.9000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3A O26W 0.87 1.91 2.76(3) 162.9 2
N3A H3A O28W 0.87 2.24 2.80(4) 121.8 2
N1B H1B O17 0.87 2.32 2.844(12) 118.5 2
N1B H1B O1 0.87 2.32 3.055(12) 143.0 .
N2B H2B1 O28W 0.90 1.85 2.71(4) 160.7 .
N2B H2B1 O23W 0.90 2.27 3.09(6) 150.7 .
N2B H2B2 O17W 0.90 2.06 2.95(3) 170.5 .
N2B H2B3 O12 0.90 1.97 2.813(18) 155.7 .
N2E H2E1 O12 0.90 2.06 2.91(3) 156.1 .
N2E H2E2 O16W 0.90 2.17 2.97(4) 147.3 .
N2E H2E3 O11 0.90 2.07 2.88(6) 148.8 .
N1C H1C O9 0.87 2.25 3.03(2) 148.6 .
N2C H2C1 O18 0.90 1.94 2.40(2) 109.8 .
N2C H2C2 N1A 0.90 2.34 3.01(2) 130.9 2_545
N2C H2C3 O18W 0.90 1.81 2.70(4) 171.5 .
N1D H1D O9 0.87 2.43 3.054(17) 129.1 .
N2D H2D1 O22W 0.90 2.50 3.05(3) 120.2 .
N2D H2D2 O19 0.90 2.35 3.07(2) 137.2 .
N2D H2D3 O35W 0.90 2.48 3.21(3) 139.2 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N8 C1 N24 112.5(8) . . . . ?
C27 N8 C1 N24 -83.1(10) . . . . ?
C21 N8 C1 C4 0.2(9) . . . . ?
C27 N8 C1 C4 164.6(7) . . . . ?
C44 N24 C1 N8 -117.5(8) . . . . ?
C41 N24 C1 N8 84.2(10) . . . . ?
C44 N24 C1 C4 -5.1(9) . . . . ?
C41 N24 C1 C4 -163.3(7) . . . . ?
C56 N39 C2 N7 107.5(9) . . . . ?
C55 N39 C2 N7 -85.2(10) . . . . ?
C56 N39 C2 C18 -4.0(10) . . . . ?
C55 N39 C2 C18 163.2(8) . . . . ?
C23 N7 C2 N39 -120.6(8) . . . . ?
C26 N7 C2 N39 85.3(10) . . . . ?
C23 N7 C2 C18 -9.0(10) . . . . ?
C26 N7 C2 C18 -163.1(8) . . . . ?
C49 N25 C3 N10 -115.7(8) . . . . ?
C54 N25 C3 N10 92.8(9) . . . . ?
C49 N25 C3 C9 -5.0(9) . . . . ?
C54 N25 C3 C9 -156.4(7) . . . . ?
C24 N10 C3 N25 115.4(8) . . . . ?
C35 N10 C3 N25 -85.9(10) . . . . ?
C24 N10 C3 C9 3.7(9) . . . . ?
C35 N10 C3 C9 162.5(8) . . . . ?
C44 N21 C4 N3 114.3(8) . . . . ?
C45 N21 C4 N3 -91.8(9) . . . . ?
C44 N21 C4 C1 2.5(9) . . . . ?
C45 N21 C4 C1 156.3(7) . . . . ?
C21 N3 C4 N21 -117.3(8) . . . . ?
C33 N3 C4 N21 87.7(9) . . . . ?
C21 N3 C4 C1 -5.2(9) . . . . ?
C33 N3 C4 C1 -160.2(7) . . . . ?
N8 C1 C4 N21 122.4(7) . . . . ?
N24 C1 C4 N21 1.5(8) . . . . ?
N8 C1 C4 N3 2.9(8) . . . . ?
N24 C1 C4 N3 -118.0(7) . . . . ?
C42 N33 C5 N14 112.8(8) . . . . ?
C50 N33 C5 N14 -85.9(10) . . . . ?
C42 N33 C5 C16 0.6(9) . . . . ?
C50 N33 C5 C16 161.9(7) . . . . ?
C25 N14 C5 N33 -118.0(8) . . . . ?
C31 N14 C5 N33 86.3(10) . . . . ?
C25 N14 C5 C16 -5.4(9) . . . . ?
C31 N14 C5 C16 -161.0(7) . . . . ?
C58 N36 C6 N20 -106.4(9) . . . . ?
C53 N36 C6 N20 82.3(11) . . . . ?
C58 N36 C6 C8 4.6(10) . . . . ?
C53 N36 C6 C8 -166.7(8) . . . . ?
C32 N20 C6 N36 123.6(8) . . . . ?
C39 N20 C6 N36 -83.2(10) . . . . ?
C32 N20 C6 C8 12.5(9) . . . . ?
C39 N20 C6 C8 165.7(7) . . . . ?
C51 N37 C7 N2 114.2(9) . . . . ?
C57 N37 C7 N2 -88.2(11) . . . . ?
C51 N37 C7 C15 2.5(10) . . . . ?
C57 N37 C7 C15 160.2(8) . . . . ?
C34 N2 C7 N37 -118.4(9) . . . . ?
C29 N2 C7 N37 88.9(11) . . . . ?
C34 N2 C7 C15 -6.9(10) . . . . ?
C29 N2 C7 C15 -159.6(8) . . . . ?
C58 N28 C8 N15 125.1(8) . . . . ?
C47 N28 C8 N15 -87.5(10) . . . . ?
C58 N28 C8 C6 13.0(10) . . . . ?
C47 N28 C8 C6 160.4(8) . . . . ?
C32 N15 C8 N28 -107.9(9) . . . . ?
C40 N15 C8 N28 92.0(10) . . . . ?
C32 N15 C8 C6 3.9(9) . . . . ?
C40 N15 C8 C6 -156.2(8) . . . . ?
N36 C6 C8 N28 -10.3(9) . . . . ?
N20 C6 C8 N28 109.6(7) . . . . ?
N36 C6 C8 N15 -129.3(7) . . . . ?
N20 C6 C8 N15 -9.4(9) . . . . ?
C24 N13 C9 N32 -112.9(9) . . . . ?
C37 N13 C9 N32 87.2(10) . . . . ?
C24 N13 C9 C3 -1.3(10) . . . . ?
C37 N13 C9 C3 -161.3(7) . . . . ?
C49 N32 C9 N13 118.1(9) . . . . ?
C60 N32 C9 N13 -86.7(10) . . . . ?
C49 N32 C9 C3 5.4(9) . . . . ?
C60 N32 C9 C3 160.7(8) . . . . ?
N25 C3 C9 N13 -120.1(7) . . . . ?
N10 C3 C9 N13 -1.4(9) . . . . ?
N25 C3 C9 N32 -0.3(8) . . . . ?
N10 C3 C9 N32 118.4(7) . . . . ?
C36 N17 C10 N30 113.3(9) . . . . ?
C31 N17 C10 N30 -84.1(11) . . . . ?
C36 N17 C10 C17 0.5(10) . . . . ?
C31 N17 C10 C17 163.1(8) . . . . ?
C43 N30 C10 N17 -116.1(9) . . . . ?
C50 N30 C10 N17 83.3(10) . . . . ?
C43 N30 C10 C17 -3.7(10) . . . . ?
C50 N30 C10 C17 -164.4(7) . . . . ?
C48 N22 C11 N4 112.6(9) . . . . ?
C54 N22 C11 N4 -84.3(11) . . . . ?
C48 N22 C11 C13 0.4(10) . . . . ?
C54 N22 C11 C13 163.5(8) . . . . ?
C30 N4 C11 N22 -118.0(9) . . . . ?
C35 N4 C11 N22 89.3(10) . . . . ?
C30 N4 C11 C13 -5.8(10) . . . . ?
C35 N4 C11 C13 -158.5(8) . . . . ?
C46 N26 C12 N12 -112.8(8) . . . . ?
C57 N26 C12 N12 91.9(9) . . . . ?
C46 N26 C12 C14 -0.7(9) . . . . ?
C57 N26 C12 C14 -156.0(7) . . . . ?
C22 N12 C12 N26 116.3(8) . . . . ?
C29 N12 C12 N26 -90.7(10) . . . . ?
C22 N12 C12 C14 4.5(9) . . . . ?
C29 N12 C12 C14 157.5(7) . . . . ?
C48 N35 C13 N11 -117.1(9) . . . . ?
C55 N35 C13 N11 85.8(11) . . . . ?
C48 N35 C13 C11 -5.4(11) . . . . ?
C55 N35 C13 C11 -162.5(8) . . . . ?
C30 N11 C13 N35 113.7(9) . . . . ?
C26 N11 C13 N35 -83.1(11) . . . . ?
C30 N11 C13 C11 2.1(10) . . . . ?
C26 N11 C13 C11 165.3(8) . . . . ?
N22 C11 C13 N35 2.8(9) . . . . ?
N4 C11 C13 N35 -117.3(8) . . . . ?
N22 C11 C13 N11 122.2(8) . . . . ?
N4 C11 C13 N11 2.1(9) . . . . ?
C22 N9 C14 N27 -110.6(8) . . . . ?
C27 N9 C14 N27 85.8(10) . . . . ?
C22 N9 C14 C12 0.6(9) . . . . ?
C27 N9 C14 C12 -162.9(7) . . . . ?
C46 N27 C14 N9 117.5(8) . . . . ?
C41 N27 C14 N9 -85.5(9) . . . . ?
C46 N27 C14 C12 6.6(9) . . . . ?
C41 N27 C14 C12 163.6(7) . . . . ?
N26 C12 C14 N9 -122.6(7) . . . . ?
N12 C12 C14 N9 -3.0(8) . . . . ?
N26 C12 C14 N27 -3.5(8) . . . . ?
N12 C12 C14 N27 116.2(7) . . . . ?
C34 N16 C15 N29 115.1(9) . . . . ?
C37 N16 C15 N29 -84.5(11) . . . . ?
C34 N16 C15 C7 4.1(10) . . . . ?
C37 N16 C15 C7 164.5(8) . . . . ?
C51 N29 C15 N16 -115.1(9) . . . . ?
C60 N29 C15 N16 85.2(11) . . . . ?
C51 N29 C15 C7 -3.7(11) . . . . ?
C60 N29 C15 C7 -163.4(8) . . . . ?
N37 C7 C15 N16 120.6(8) . . . . ?
N2 C7 C15 N16 1.6(10) . . . . ?
N37 C7 C15 N29 0.6(9) . . . . ?
N2 C7 C15 N29 -118.4(8) . . . . ?
C25 N1 C16 N23 114.6(8) . . . . ?
C33 N1 C16 N23 -92.9(9) . . . . ?
C25 N1 C16 C5 2.6(9) . . . . ?
C33 N1 C16 C5 155.1(7) . . . . ?
C42 N23 C16 N1 -117.4(8) . . . . ?
C45 N23 C16 N1 88.6(9) . . . . ?
C42 N23 C16 C5 -5.0(9) . . . . ?
C45 N23 C16 C5 -158.9(7) . . . . ?
N33 C5 C16 N1 122.0(7) . . . . ?
N14 C5 C16 N1 1.6(8) . . . . ?
N33 C5 C16 N23 2.5(8) . . . . ?
N14 C5 C16 N23 -118.0(7) . . . . ?
C36 N19 C17 N31 -115.2(9) . . . . ?
C39 N19 C17 N31 83.7(10) . . . . ?
C36 N19 C17 C10 -4.7(10) . . . . ?
C39 N19 C17 C10 -165.8(8) . . . . ?
C43 N31 C17 N19 112.4(9) . . . . ?
C53 N31 C17 N19 -83.3(10) . . . . ?
C43 N31 C17 C10 1.4(10) . . . . ?
C53 N31 C17 C10 165.7(8) . . . . ?
N17 C10 C17 N19 2.4(9) . . . . ?
N30 C10 C17 N19 -118.2(7) . . . . ?
N17 C10 C17 N31 121.9(7) . . . . ?
N30 C10 C17 N31 1.4(9) . . . . ?
C56 N34 C18 N6 -118.4(9) . . . . ?
C52 N34 C18 N6 88.8(10) . . . . ?
C56 N34 C18 C2 -6.7(10) . . . . ?
C52 N34 C18 C2 -159.5(8) . . . . ?
C23 N6 C18 N34 110.6(9) . . . . ?
C28 N6 C18 N34 -93.3(10) . . . . ?
C23 N6 C18 C2 -1.6(10) . . . . ?
C28 N6 C18 C2 154.6(8) . . . . ?
N39 C2 C18 N34 6.2(9) . . . . ?
N7 C2 C18 N34 -113.4(7) . . . . ?
N39 C2 C18 N6 125.7(7) . . . . ?
N7 C2 C18 N6 6.0(9) . . . . ?
C59 N40 C19 N18 115.8(9) . . . . ?
C52 N40 C19 N18 -90.8(11) . . . . ?
C59 N40 C19 C20 3.3(11) . . . . ?
C52 N40 C19 C20 156.7(8) . . . . ?
C38 N18 C19 N40 -117.3(9) . . . . ?
C28 N18 C19 N40 85.7(11) . . . . ?
C38 N18 C19 C20 -3.7(11) . . . . ?
C28 N18 C19 C20 -160.7(8) . . . . ?
C59 N38 C20 N5 -117.0(9) . . . . ?
C47 N38 C20 N5 91.2(10) . . . . ?
C59 N38 C20 C19 -4.5(11) . . . . ?
C47 N38 C20 C19 -156.3(8) . . . . ?
C38 N5 C20 N38 114.6(9) . . . . ?
C40 N5 C20 N38 -87.2(11) . . . . ?
C38 N5 C20 C19 2.8(11) . . . . ?
C40 N5 C20 C19 161.0(8) . . . . ?
N40 C19 C20 N38 0.7(9) . . . . ?
N18 C19 C20 N38 -120.4(8) . . . . ?
N40 C19 C20 N5 121.5(8) . . . . ?
N18 C19 C20 N5 0.5(10) . . . . ?
C33 N3 C21 O1 -18.1(13) . . . . ?
C4 N3 C21 O1 -173.7(8) . . . . ?
C33 N3 C21 N8 161.1(7) . . . . ?
C4 N3 C21 N8 5.5(9) . . . . ?
C1 N8 C21 O1 175.7(8) . . . . ?
C27 N8 C21 O1 11.4(13) . . . . ?
C1 N8 C21 N3 -3.5(9) . . . . ?
C27 N8 C21 N3 -167.9(7) . . . . ?
C27 N9 C22 O3 -13.7(13) . . . . ?
C14 N9 C22 O3 -177.3(8) . . . . ?
C27 N9 C22 N12 165.7(7) . . . . ?
C14 N9 C22 N12 2.1(10) . . . . ?
C29 N12 C22 O3 21.4(13) . . . . ?
C12 N12 C22 O3 175.1(8) . . . . ?
C29 N12 C22 N9 -158.0(7) . . . . ?
C12 N12 C22 N9 -4.3(10) . . . . ?
C28 N6 C23 O4 21.7(14) . . . . ?
C18 N6 C23 O4 177.7(8) . . . . ?
C28 N6 C23 N7 -160.0(8) . . . . ?
C18 N6 C23 N7 -3.9(10) . . . . ?
C26 N7 C23 O4 -18.6(14) . . . . ?
C2 N7 C23 O4 -173.4(9) . . . . ?
C26 N7 C23 N6 163.0(8) . . . . ?
C2 N7 C23 N6 8.3(10) . . . . ?
C9 N13 C24 O9 -177.3(8) . . . . ?
C37 N13 C24 O9 -17.5(14) . . . . ?
C9 N13 C24 N10 3.8(10) . . . . ?
C37 N13 C24 N10 163.6(7) . . . . ?
C35 N10 C24 O9 17.8(14) . . . . ?
C3 N10 C24 O9 176.3(8) . . . . ?
C35 N10 C24 N13 -163.2(8) . . . . ?
C3 N10 C24 N13 -4.8(10) . . . . ?
C31 N14 C25 O2 -17.1(14) . . . . ?
C5 N14 C25 O2 -172.8(8) . . . . ?
C31 N14 C25 N1 163.0(7) . . . . ?
C5 N14 C25 N1 7.3(10) . . . . ?
C16 N1 C25 O2 173.9(8) . . . . ?
C33 N1 C25 O2 20.9(13) . . . . ?
C16 N1 C25 N14 -6.1(9) . . . . ?
C33 N1 C25 N14 -159.1(7) . . . . ?
C30 N11 C26 N7 -117.1(9) . . . . ?
C13 N11 C26 N7 81.4(11) . . . . ?
C23 N7 C26 N11 125.6(9) . . . . ?
C2 N7 C26 N11 -82.4(10) . . . . ?
C21 N8 C27 N9 -116.0(9) . . . . ?
C1 N8 C27 N9 81.2(10) . . . . ?
C22 N9 C27 N8 115.1(9) . . . . ?
C14 N9 C27 N8 -83.0(10) . . . . ?
C23 N6 C28 N18 -124.5(9) . . . . ?
C18 N6 C28 N18 81.4(10) . . . . ?
C38 N18 C28 N6 129.0(9) . . . . ?
C19 N18 C28 N6 -75.8(11) . . . . ?
C22 N12 C29 N2 -131.8(8) . . . . ?
C12 N12 C29 N2 77.2(10) . . . . ?
C34 N2 C29 N12 131.6(9) . . . . ?
C7 N2 C29 N12 -78.1(11) . . . . ?
C26 N11 C30 O5 9.7(15) . . . . ?
C13 N11 C30 O5 173.1(9) . . . . ?
C26 N11 C30 N4 -169.3(8) . . . . ?
C13 N11 C30 N4 -5.9(11) . . . . ?
C35 N4 C30 O5 -18.5(15) . . . . ?
C11 N4 C30 O5 -171.6(9) . . . . ?
C35 N4 C30 N11 160.5(8) . . . . ?
C11 N4 C30 N11 7.4(11) . . . . ?
C36 N17 C31 N14 -117.6(9) . . . . ?
C10 N17 C31 N14 81.5(11) . . . . ?
C25 N14 C31 N17 125.3(9) . . . . ?
C5 N14 C31 N17 -81.4(10) . . . . ?
C40 N15 C32 O6 -17.7(14) . . . . ?
C8 N15 C32 O6 -177.9(8) . . . . ?
C40 N15 C32 N20 163.9(8) . . . . ?
C8 N15 C32 N20 3.8(10) . . . . ?
C39 N20 C32 O6 17.7(13) . . . . ?
C6 N20 C32 O6 171.0(8) . . . . ?
C39 N20 C32 N15 -164.0(7) . . . . ?
C6 N20 C32 N15 -10.6(10) . . . . ?
C25 N1 C33 N3 -130.1(8) . . . . ?
C16 N1 C33 N3 79.7(10) . . . . ?
C21 N3 C33 N1 131.7(8) . . . . ?
C4 N3 C33 N1 -75.5(10) . . . . ?
C29 N2 C34 O8 -15.7(15) . . . . ?
C7 N2 C34 O8 -169.3(9) . . . . ?
C29 N2 C34 N16 163.5(8) . . . . ?
C7 N2 C34 N16 9.9(11) . . . . ?
C37 N16 C34 O8 10.2(15) . . . . ?
C15 N16 C34 O8 170.4(9) . . . . ?
C37 N16 C34 N2 -169.0(8) . . . . ?
C15 N16 C34 N2 -8.8(11) . . . . ?
C24 N10 C35 N4 -125.3(9) . . . . ?
C3 N10 C35 N4 78.2(11) . . . . ?
C30 N4 C35 N10 126.8(9) . . . . ?
C11 N4 C35 N10 -83.0(11) . . . . ?
C17 N19 C36 O10 -175.3(10) . . . . ?
C39 N19 C36 O10 -13.8(15) . . . . ?
C17 N19 C36 N17 5.2(11) . . . . ?
C39 N19 C36 N17 166.8(8) . . . . ?
C10 N17 C36 O10 177.1(10) . . . . ?
C31 N17 C36 O10 14.3(16) . . . . ?
C10 N17 C36 N19 -3.4(11) . . . . ?
C31 N17 C36 N19 -166.3(8) . . . . ?
C24 N13 C37 N16 118.7(9) . . . . ?
C9 N13 C37 N16 -83.5(10) . . . . ?
C34 N16 C37 N13 -120.0(9) . . . . ?
C15 N16 C37 N13 81.9(11) . . . . ?
C40 N5 C38 O7 15.5(14) . . . . ?
C20 N5 C38 O7 174.4(9) . . . . ?
C40 N5 C38 N18 -164.0(8) . . . . ?
C20 N5 C38 N18 -5.2(10) . . . . ?
C28 N18 C38 O7 -16.5(14) . . . . ?
C19 N18 C38 O7 -174.0(9) . . . . ?
C28 N18 C38 N5 163.1(8) . . . . ?
C19 N18 C38 N5 5.6(10) . . . . ?
C32 N20 C39 N19 -125.1(9) . . . . ?
C6 N20 C39 N19 84.1(10) . . . . ?
C36 N19 C39 N20 116.0(10) . . . . ?
C17 N19 C39 N20 -84.5(10) . . . . ?
C32 N15 C40 N5 122.3(9) . . . . ?
C8 N15 C40 N5 -79.7(11) . . . . ?
C38 N5 C40 N15 -129.4(9) . . . . ?
C20 N5 C40 N15 74.1(12) . . . . ?
C46 N27 C41 N24 -122.8(8) . . . . ?
C14 N27 C41 N24 83.0(9) . . . . ?
C44 N24 C41 N27 120.6(9) . . . . ?
C1 N24 C41 N27 -83.0(10) . . . . ?
C16 N23 C42 O11 -174.2(8) . . . . ?
C45 N23 C42 O11 -19.9(13) . . . . ?
C16 N23 C42 N33 5.5(9) . . . . ?
C45 N23 C42 N33 159.9(7) . . . . ?
C5 N33 C42 O11 176.1(8) . . . . ?
C50 N33 C42 O11 14.9(14) . . . . ?
C5 N33 C42 N23 -3.7(10) . . . . ?
C50 N33 C42 N23 -164.9(7) . . . . ?
C50 N30 C43 O15 -12.9(15) . . . . ?
C10 N30 C43 O15 -173.9(9) . . . . ?
C50 N30 C43 N31 165.7(8) . . . . ?
C10 N30 C43 N31 4.7(10) . . . . ?
C17 N31 C43 O15 174.8(9) . . . . ?
C53 N31 C43 O15 11.0(15) . . . . ?
C17 N31 C43 N30 -3.8(11) . . . . ?
C53 N31 C43 N30 -167.6(8) . . . . ?
C1 N24 C44 O12 -172.3(9) . . . . ?
C41 N24 C44 O12 -13.5(14) . . . . ?
C1 N24 C44 N21 6.8(10) . . . . ?
C41 N24 C44 N21 165.7(7) . . . . ?
C4 N21 C44 O12 173.4(8) . . . . ?
C45 N21 C44 O12 19.2(13) . . . . ?
C4 N21 C44 N24 -5.7(9) . . . . ?
C45 N21 C44 N24 -159.9(7) . . . . ?
C44 N21 C45 N23 -128.2(8) . . . . ?
C4 N21 C45 N23 80.3(10) . . . . ?
C42 N23 C45 N21 131.8(8) . . . . ?
C16 N23 C45 N21 -76.4(10) . . . . ?
C12 N26 C46 O14 -176.7(8) . . . . ?
C57 N26 C46 O14 -21.7(14) . . . . ?
C12 N26 C46 N27 4.9(10) . . . . ?
C57 N26 C46 N27 160.0(8) . . . . ?
C41 N27 C46 O14 17.7(13) . . . . ?
C14 N27 C46 O14 174.3(8) . . . . ?
C41 N27 C46 N26 -163.9(7) . . . . ?
C14 N27 C46 N26 -7.3(9) . . . . ?
C59 N38 C47 N28 129.5(11) . . . . ?
C20 N38 C47 N28 -81.4(12) . . . . ?
C58 N28 C47 N38 -136.5(9) . . . . ?
C8 N28 C47 N38 79.0(12) . . . . ?
C13 N35 C48 O13 -172.9(10) . . . . ?
C55 N35 C48 O13 -15.2(17) . . . . ?
C13 N35 C48 N22 5.9(11) . . . . ?
C55 N35 C48 N22 163.6(9) . . . . ?
C54 N22 C48 O13 12.0(16) . . . . ?
C11 N22 C48 O13 175.1(10) . . . . ?
C54 N22 C48 N35 -166.8(9) . . . . ?
C11 N22 C48 N35 -3.8(11) . . . . ?
C54 N25 C49 O17 -21.4(14) . . . . ?
C3 N25 C49 O17 -173.4(9) . . . . ?
C54 N25 C49 N32 160.5(8) . . . . ?
C3 N25 C49 N32 8.5(10) . . . . ?
C60 N32 C49 O17 17.5(15) . . . . ?
C9 N32 C49 O17 173.1(9) . . . . ?
C60 N32 C49 N25 -164.5(8) . . . . ?
C9 N32 C49 N25 -8.8(10) . . . . ?
C43 N30 C50 N33 121.4(9) . . . . ?
C10 N30 C50 N33 -79.9(11) . . . . ?
C42 N33 C50 N30 -120.4(9) . . . . ?
C5 N33 C50 N30 80.4(10) . . . . ?
C60 N29 C51 O18 -11.6(17) . . . . ?
C15 N29 C51 O18 -171.8(10) . . . . ?
C60 N29 C51 N37 165.6(9) . . . . ?
C15 N29 C51 N37 5.5(12) . . . . ?
C7 N37 C51 O18 172.3(10) . . . . ?
C57 N37 C51 O18 14.3(16) . . . . ?
C7 N37 C51 N29 -5.0(12) . . . . ?
C57 N37 C51 N29 -163.0(9) . . . . ?
C56 N34 C52 N40 133.4(10) . . . . ?
C18 N34 C52 N40 -76.3(12) . . . . ?
C59 N40 C52 N34 -129.0(10) . . . . ?
C19 N40 C52 N34 80.0(12) . . . . ?
C58 N36 C53 N31 106.7(10) . . . . ?
C6 N36 C53 N31 -82.9(11) . . . . ?
C43 N31 C53 N36 -114.4(10) . . . . ?
C17 N31 C53 N36 83.1(11) . . . . ?
C49 N25 C54 N22 126.2(9) . . . . ?
C3 N25 C54 N22 -84.5(10) . . . . ?
C48 N22 C54 N25 -121.1(10) . . . . ?
C11 N22 C54 N25 77.7(11) . . . . ?
C56 N39 C55 N35 -110.6(10) . . . . ?
C2 N39 C55 N35 83.4(11) . . . . ?
C48 N35 C55 N39 119.7(10) . . . . ?
C13 N35 C55 N39 -84.9(12) . . . . ?
C2 N39 C56 O19 178.0(10) . . . . ?
C55 N39 C56 O19 10.8(16) . . . . ?
C2 N39 C56 N34 0.0(11) . . . . ?
C55 N39 C56 N34 -167.2(8) . . . . ?
C52 N34 C56 O19 -20.2(16) . . . . ?
C18 N34 C56 O19 -173.5(10) . . . . ?
C52 N34 C56 N39 157.8(8) . . . . ?
C18 N34 C56 N39 4.5(11) . . . . ?
C51 N37 C57 N26 -125.8(10) . . . . ?
C7 N37 C57 N26 78.5(11) . . . . ?
C46 N26 C57 N37 127.4(9) . . . . ?
C12 N26 C57 N37 -79.4(11) . . . . ?
C6 N36 C58 O16 -176.9(9) . . . . ?
C53 N36 C58 O16 -5.6(15) . . . . ?
C6 N36 C58 N28 3.5(11) . . . . ?
C53 N36 C58 N28 174.8(8) . . . . ?
C8 N28 C58 O16 169.6(9) . . . . ?
C47 N28 C58 O16 21.4(15) . . . . ?
C8 N28 C58 N36 -10.8(11) . . . . ?
C47 N28 C58 N36 -159.0(8) . . . . ?
C19 N40 C59 O20 175.4(11) . . . . ?
C52 N40 C59 O20 21.3(18) . . . . ?
C19 N40 C59 N38 -6.2(12) . . . . ?
C52 N40 C59 N38 -160.3(9) . . . . ?
C20 N38 C59 O20 -174.8(11) . . . . ?
C47 N38 C59 O20 -23.7(18) . . . . ?
C20 N38 C59 N40 6.7(12) . . . . ?
C47 N38 C59 N40 157.9(9) . . . . ?
C49 N32 C60 N29 -124.6(10) . . . . ?
C9 N32 C60 N29 82.1(12) . . . . ?
C51 N29 C60 N32 119.8(11) . . . . ?
C15 N29 C60 N32 -82.0(12) . . . . ?
C3A N3A C1A O1A -179.89(19) . . . . ?
C3A N3A C1A N2A -0.2(3) . . . . ?
C2A N2A C1A N3A 0.2(3) . . . . ?
C2A N2A C1A O1A 179.92(15) . . . . ?
C3A N1A C2A N1B -179.3(10) . . . . ?
C3A N1A C2A N2A 0.0(2) . . . . ?
C1A N2A C2A N1A -0.1(2) . . . . ?
C1A N2A C2A N1B 179.2(10) . . . . ?
C2A N1A C3A N3A 0.0(3) . . . . ?
C2A N1A C3A N1C 168.4(14) . . . . ?
C2A N1A C3A N1D -158.3(13) . . . . ?
C1A N3A C3A N1A 0.1(3) . . . . ?
C1A N3A C3A N1C -168.3(14) . . . . ?
C1A N3A C3A N1D 158.8(13) . . . . ?
N1A C2A N1B C1B 2.2(17) . . . . ?
N2A C2A N1B C1B -177.2(11) . . . . ?
C2A N1B C1B C2B -141.0(13) . . . . ?
C2A N1B C1B C6B 43.1(19) . . . . ?
N1B C1B C2B C3B 179.1(12) . . . . ?
C6B C1B C2B C3B -5(2) . . . . ?
C1B C2B C3B C4B 4(2) . . . . ?
C2B C3B C4B C5B -2(2) . . . . ?
C2B C3B C4B C7B -175.3(13) . . . . ?
C7B C4B C5B C6B 172.4(17) . . . . ?
C3B C4B C5B C6B 0(3) . . . . ?
C4B C5B C6B C1B -1(3) . . . . ?
N1B C1B C6B C5B 179.4(14) . . . . ?
C2B C1B C6B C5B 4(2) . . . . ?
C5B C4B C7B N2B 34(3) . . . . ?
C3B C4B C7B N2B -153.2(15) . . . . ?
N1A C3A N1C C1C 3(2) . . . . ?
N3A C3A N1C C1C 172.4(12) . . . . ?
N1D C3A N1C C1C -95(3) . . . . ?
C3A N1C C1C C2C -56.0(18) . . . . ?
C3A N1C C1C C6C 123.9(18) . . . . ?
N1C C1C C2C C3C 180.0(3) . . . . ?
C6C C1C C2C C3C 0.0(4) . . . . ?
C1C C2C C3C C4C -0.1(6) . . . . ?
C2C C3C C4C C5C 0.2(9) . . . . ?
C2C C3C C4C C7C 179.7(5) . . . . ?
C7C C4C C5C C6C -179.7(7) . . . . ?
C3C C4C C5C C6C -0.3(10) . . . . ?
C4C C5C C6C C1C 0.3(9) . . . . ?
N1C C1C C6C C5C 179.9(4) . . . . ?
C2C C1C C6C C5C -0.1(7) . . . . ?
C5C C4C C7C N2C 129(2) . . . . ?
C3C C4C C7C N2C -51(2) . . . . ?
N1A C3A N1D C1D -19(2) . . . . ?
N3A C3A N1D C1D -179.9(12) . . . . ?
N1C C3A N1D C1D 78(2) . . . . ?
C3A N1D C1D C2D -44.9(19) . . . . ?
C3A N1D C1D C6D 135.1(19) . . . . ?
N1D C1D C2D C3D -179.9(3) . . . . ?
C6D C1D C2D C3D 0.1(4) . . . . ?
C1D C2D C3D C4D -0.3(6) . . . . ?
C2D C3D C4D C5D 0.6(9) . . . . ?
C2D C3D C4D C7D 179.9(5) . . . . ?
C7D C4D C5D C6D -179.8(7) . . . . ?
C3D C4D C5D C6D -0.8(10) . . . . ?
C4D C5D C6D C1D 0.5(9) . . . . ?
N1D C1D C6D C5D 179.8(4) . . . . ?
C2D C1D C6D C5D -0.2(7) . . . . ?
C5D C4D C7D N2D -48(2) . . . . ?
C3D C4D C7D N2D 132.6(18) . . . . ?
