#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:35:35 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574280.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_1574280
loop_
_publ_author_name
'Liu, Jia'
'Han, Xiujie'
'Wen, Xin'
'Yu, Hao'
'Li, Bao'
'Wang, Ming'
'Liu, Minghua'
'Wu, Guanglu'
_publ_section_title
;
 Chiral ring-in-ring complexes with torsion-induced circularly polarized
 luminescence
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7858
_journal_page_last               7863
_journal_paper_doi               10.1039/D5SC00624D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C48 H48 N32 O16, C49 H38 N6 O2, 2(Cl), 28(H2 O)'
_chemical_formula_sum            'C97 H86 Cl2 N38 O46'
_chemical_formula_weight         2590.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-21
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.666(3)
_cell_length_b                   21.729(4)
_cell_length_c                   34.167(7)
_cell_measurement_reflns_used    26084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      2.21
_cell_volume                     12373(4)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            48553
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.683
_diffrn_reflns_theta_min         1.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 9240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       0.0058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         26084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2512
_refine_ls_wR_factor_ref         0.2593
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                23776
_reflns_number_total             26084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00624d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1574280.cif.'
_cod_database_code               1574280
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Sof(O46)=1-FVAR(1)
 Sof(O45)=FVAR(1)
 Sof(O48)=1-FVAR(2)
 Sof(O47)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C20(H20), C21(H21),
 C26(H26), C27(H27), C32(H32), C33(H33), C38(H38), C39(H39), C44(H44), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B), C23(H23A,H23B), C24(H24A,H24B), C29(H29A,H29B), C30(H30A,H30B),
  C35(H35A,H35B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C47(H47A,
 H47B), C48(H48A,H48B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B)
3.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C60(H60),
 C62(H62), C63(H63), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
  C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C84(H84),
 C85(H85), C86(H86), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96), C97(H97),
  N33(H33A), N38(H38A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4592(3) 0.2982(2) 0.57477(13) 0.0315(9) Uani 1 1 d . . . . .
C2 C 0.5607(3) 0.25771(19) 0.61549(12) 0.0297(8) Uani 1 1 d . . . . .
H2 H 0.5927 0.2210 0.6096 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4773(3) 0.2410(2) 0.63257(11) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.4694 0.1963 0.6341 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5489(3) 0.2978(2) 0.67884(13) 0.0334(9) Uani 1 1 d . . . . .
C5 C 0.3383(3) 0.2505(2) 0.60235(13) 0.0346(9) Uani 1 1 d . . . . .
H5A H 0.3359 0.2059 0.6034 0.041 Uiso 1 1 calc R U . . .
H5B H 0.3172 0.2633 0.5772 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4244(3) 0.2485(2) 0.70190(12) 0.0357(10) Uani 1 1 d . . . . .
H6A H 0.4213 0.2039 0.7012 0.043 Uiso 1 1 calc R U . . .
H6B H 0.4467 0.2603 0.7270 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2175(3) 0.3055(2) 0.62505(13) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.2854(3) 0.2478(2) 0.67185(12) 0.0324(9) Uani 1 1 d . . . . .
H8 H 0.2888 0.2029 0.6706 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2049(3) 0.2698(2) 0.68903(12) 0.0334(9) Uani 1 1 d . . . . .
H9 H 0.1694 0.2352 0.6954 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3096(3) 0.30257(19) 0.72995(12) 0.0293(8) Uani 1 1 d . . . . .
C11 C 0.0890(3) 0.3278(3) 0.65761(14) 0.0403(11) Uani 1 1 d . . . . .
H11A H 0.0566 0.2955 0.6692 0.048 Uiso 1 1 calc R U . . .
H11B H 0.0713 0.3333 0.6308 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1709(3) 0.3233(2) 0.75346(13) 0.0373(10) Uani 1 1 d . . . . .
H12A H 0.1297 0.2920 0.7562 0.045 Uiso 1 1 calc R U . . .
H12B H 0.1986 0.3266 0.7783 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0516(3) 0.4372(3) 0.66139(14) 0.0387(10) Uani 1 1 d . . . . .
C14 C 0.0608(3) 0.3857(3) 0.72032(14) 0.0379(10) Uani 1 1 d . . . . .
H14 H 0.0202 0.3553 0.7279 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0325(3) 0.4522(2) 0.72868(13) 0.0369(10) Uani 1 1 d . . . . .
H15 H -0.0196 0.4529 0.7420 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1508(3) 0.4344(2) 0.76416(12) 0.0348(9) Uani 1 1 d . . . . .
C17 C -0.0021(3) 0.5389(3) 0.68084(16) 0.0441(11) Uani 1 1 d . . . . .
H17A H -0.0191 0.5400 0.6537 0.053 Uiso 1 1 calc R U . . .
H17B H -0.0491 0.5465 0.6969 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0870(4) 0.5339(2) 0.77446(14) 0.0410(11) Uani 1 1 d . . . . .
H18A H 0.1178 0.5310 0.7985 0.049 Uiso 1 1 calc R U . . .
H18B H 0.0311 0.5392 0.7816 0.049 Uiso 1 1 calc R U . . .
C19 C 0.0875(3) 0.6209(2) 0.65776(14) 0.0386(10) Uani 1 1 d . . . . .
C20 C 0.0620(3) 0.6186(3) 0.72505(14) 0.0409(11) Uani 1 1 d . . . . .
H20 H 0.0095 0.6283 0.7364 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1099(3) 0.6776(2) 0.71510(13) 0.0374(10) Uani 1 1 d . . . . .
H21 H 0.0787 0.7148 0.7207 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1799(3) 0.6214(2) 0.76257(13) 0.0362(10) Uani 1 1 d . . . . .
C23 C 0.1483(3) 0.7233(2) 0.64890(15) 0.0398(10) Uani 1 1 d . . . . .
H23A H 0.1321 0.7152 0.6221 0.048 Uiso 1 1 calc R U . . .
H23B H 0.1190 0.7593 0.6578 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2340(3) 0.7237(2) 0.74653(12) 0.0388(10) Uani 1 1 d . . . . .
H24A H 0.2639 0.7153 0.7703 0.047 Uiso 1 1 calc R U . . .
H24B H 0.2036 0.7612 0.7507 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2812(3) 0.7312(2) 0.61696(12) 0.0336(9) Uani 1 1 d . . . . .
C26 C 0.2704(3) 0.7703(2) 0.68041(13) 0.0362(10) Uani 1 1 d . . . . .
H26 H 0.2400 0.8072 0.6876 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3545(3) 0.7868(2) 0.66339(11) 0.0317(9) Uani 1 1 d . . . . .
H27 H 0.3625 0.8314 0.6618 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3720(3) 0.7286(2) 0.72035(13) 0.0351(9) Uani 1 1 d . . . . .
C29 C 0.4056(3) 0.7788(2) 0.59386(13) 0.0369(10) Uani 1 1 d . . . . .
H29A H 0.3820 0.7676 0.5689 0.044 Uiso 1 1 calc R U . . .
H29B H 0.4093 0.8233 0.5947 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4929(3) 0.7771(3) 0.69243(14) 0.0416(11) Uani 1 1 d . . . . .
H30A H 0.4960 0.8216 0.6906 0.050 Uiso 1 1 calc R U . . .
H30B H 0.5147 0.7651 0.7176 0.050 Uiso 1 1 calc R U . . .
C31 C 0.5212(3) 0.7259(2) 0.56435(12) 0.0326(9) Uani 1 1 d . . . . .
C32 C 0.5444(3) 0.7779(2) 0.62328(13) 0.0339(9) Uani 1 1 d . . . . .
H32 H 0.5422 0.8230 0.6246 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6255(3) 0.7550(2) 0.60628(14) 0.0366(10) Uani 1 1 d . . . . .
H33 H 0.6615 0.7894 0.6001 0.044 Uiso 1 1 calc R U . . .
C34 C 0.6110(3) 0.7195(2) 0.67075(14) 0.0337(9) Uani 1 1 d . . . . .
C35 C 0.6593(3) 0.7014(2) 0.54289(14) 0.0391(10) Uani 1 1 d . . . . .
H35A H 0.7000 0.7329 0.5396 0.047 Uiso 1 1 calc R U . . .
H35B H 0.6323 0.6964 0.5179 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7408(3) 0.6990(2) 0.63968(17) 0.0421(11) Uani 1 1 d . . . . .
H36A H 0.7557 0.6935 0.6669 0.051 Uiso 1 1 calc R U . . .
H36B H 0.7736 0.7320 0.6291 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6828(3) 0.5908(2) 0.53301(13) 0.0365(10) Uani 1 1 d . . . . .
C38 C 0.7716(3) 0.6408(2) 0.57642(15) 0.0375(10) Uani 1 1 d . . . . .
H38 H 0.8115 0.6712 0.5680 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8004(3) 0.5735(2) 0.56910(15) 0.0371(10) Uani 1 1 d . . . . .
H39 H 0.8535 0.5726 0.5569 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7791(3) 0.5891(2) 0.63693(16) 0.0377(10) Uani 1 1 d . . . . .
C41 C 0.7515(4) 0.4916(2) 0.52236(14) 0.0408(11) Uani 1 1 d . . . . .
H41A H 0.8080 0.4867 0.5162 0.049 Uiso 1 1 calc R U . . .
H41B H 0.7222 0.4940 0.4979 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8362(3) 0.4883(2) 0.61750(17) 0.0406(11) Uani 1 1 d . . . . .
H42A H 0.8515 0.4876 0.6449 0.049 Uiso 1 1 calc R U . . .
H42B H 0.8845 0.4826 0.6021 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6564(3) 0.4065(2) 0.53542(12) 0.0347(9) Uani 1 1 d . . . . .
C44 C 0.7747(3) 0.4066(2) 0.57256(15) 0.0375(9) Uani 1 1 d . . . . .
H44 H 0.8273 0.3961 0.5616 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7245(3) 0.3479(2) 0.58232(13) 0.0348(9) Uani 1 1 d . . . . .
H45 H 0.7535 0.3100 0.5760 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7488(3) 0.4046(2) 0.63993(15) 0.0362(9) Uani 1 1 d . . . . .
C47 C 0.5988(3) 0.3051(2) 0.54996(12) 0.0336(9) Uani 1 1 d . . . . .
H47A H 0.5703 0.3148 0.5260 0.040 Uiso 1 1 calc R U . . .
H47B H 0.6300 0.2682 0.5453 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6830(3) 0.3035(2) 0.64829(14) 0.0355(9) Uani 1 1 d . . . . .
H48A H 0.6978 0.3117 0.6752 0.043 Uiso 1 1 calc R U . . .
H48B H 0.7099 0.2660 0.6403 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4467(3) 0.5705(2) 0.90173(14) 0.0392(10) Uani 1 1 d . . . . .
H49 H 0.3940 0.5674 0.8930 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4655(3) 0.6114(2) 0.93124(13) 0.0385(10) Uani 1 1 d . . . . .
H50 H 0.4252 0.6347 0.9428 0.046 Uiso 1 1 calc R U . . .
C51 C 0.5449(3) 0.6181(2) 0.94381(12) 0.0369(10) Uani 1 1 d . . . . .
C52 C 0.5660(4) 0.6629(2) 0.97223(14) 0.0434(12) Uani 1 1 d . . . . .
H52 H 0.5261 0.6873 0.9833 0.052 Uiso 1 1 calc R U . . .
C53 C 0.6454(5) 0.6711(2) 0.98380(13) 0.0481(14) Uani 1 1 d . . . . .
H53 H 0.6584 0.6996 1.0031 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7058(4) 0.6354(2) 0.96590(14) 0.0419(11) Uani 1 1 d . . . . .
H54 H 0.7593 0.6419 0.9724 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6857(4) 0.5906(2) 0.93870(13) 0.0382(10) Uani 1 1 d . . . . .
H55 H 0.7261 0.5665 0.9279 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6067(3) 0.5808(2) 0.92710(12) 0.0342(9) Uani 1 1 d . . . . .
C57 C 0.5856(3) 0.5360(2) 0.89782(12) 0.0308(8) Uani 1 1 d . . . . .
C58 C 0.5069(3) 0.5331(2) 0.88465(12) 0.0324(9) Uani 1 1 d . . . . .
C59 C 0.4835(3) 0.4909(2) 0.85228(14) 0.0375(10) Uani 1 1 d . . . . .
C60 C 0.3920(4) 0.5273(2) 0.76346(14) 0.0412(11) Uani 1 1 d . . . . .
H60 H 0.3873 0.5685 0.7704 0.049 Uiso 1 1 calc R U . . .
C61 C 0.3612(3) 0.5088(2) 0.72528(13) 0.0367(10) Uani 1 1 d . . . . .
C62 C 0.3723(4) 0.4506(2) 0.70867(14) 0.0406(11) Uani 1 1 d . . . . .
H62 H 0.3981 0.4197 0.7227 0.049 Uiso 1 1 calc R U . . .
C63 C 0.3442(4) 0.4391(2) 0.67078(15) 0.0436(11) Uani 1 1 d . . . . .
H63 H 0.3546 0.4013 0.6590 0.052 Uiso 1 1 calc R U . . .
C64 C 0.3011(3) 0.4836(3) 0.65066(14) 0.0390(10) Uani 1 1 d . . . . .
C65 C 0.2881(3) 0.5410(3) 0.66794(14) 0.0404(10) Uani 1 1 d . . . . .
H65 H 0.2582 0.5707 0.6548 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3195(4) 0.5538(3) 0.70436(14) 0.0430(11) Uani 1 1 d . . . . .
H66 H 0.3128 0.5927 0.7151 0.052 Uiso 1 1 calc R U . . .
C67 C 0.2730(3) 0.4744(3) 0.60955(14) 0.0404(11) Uani 1 1 d . . . . .
C68 C 0.3133(3) 0.4355(2) 0.58371(13) 0.0367(10) Uani 1 1 d . . . . .
H68 H 0.3558 0.4116 0.5926 0.044 Uiso 1 1 calc R U . . .
C69 C 0.2902(4) 0.4326(2) 0.54500(15) 0.0425(11) Uani 1 1 d . . . . .
H69 H 0.3170 0.4064 0.5279 0.051 Uiso 1 1 calc R U . . .
C70 C 0.1855(4) 0.5033(4) 0.55690(18) 0.0614(19) Uani 1 1 d . . . . .
H70 H 0.1418 0.5257 0.5478 0.074 Uiso 1 1 calc R U . . .
C71 C 0.2061(3) 0.5061(4) 0.59549(18) 0.0547(16) Uani 1 1 d . . . . .
H71 H 0.1753 0.5295 0.6126 0.066 Uiso 1 1 calc R U . . .
C72 C 0.2068(4) 0.4689(4) 0.48907(16) 0.0581(16) Uani 1 1 d . . . . .
H72A H 0.1623 0.4970 0.4854 0.070 Uiso 1 1 calc R U . . .
H72B H 0.1890 0.4282 0.4813 0.070 Uiso 1 1 calc R U . . .
C73 C 0.2746(4) 0.4881(3) 0.46313(17) 0.0564(15) Uani 1 1 d . . . . .
H73A H 0.2572 0.4848 0.4361 0.068 Uiso 1 1 calc R U . . .
H73B H 0.3187 0.4594 0.4667 0.068 Uiso 1 1 calc R U . . .
C74 C 0.3058(6) 0.5533(4) 0.4701(2) 0.074(2) Uani 1 1 d . . . . .
H74A H 0.3341 0.5671 0.4468 0.088 Uiso 1 1 calc R U . . .
H74B H 0.2607 0.5806 0.4742 0.088 Uiso 1 1 calc R U . . .
C75 C 0.3383(4) 0.5914(3) 0.53631(19) 0.0533(14) Uani 1 1 d . . . . .
H75 H 0.2917 0.6150 0.5355 0.064 Uiso 1 1 calc R U . . .
C76 C 0.3849(4) 0.5903(3) 0.56901(16) 0.0446(11) Uani 1 1 d . . . . .
H76 H 0.3701 0.6143 0.5903 0.053 Uiso 1 1 calc R U . . .
C77 C 0.4536(3) 0.5547(2) 0.57179(14) 0.0386(10) Uani 1 1 d . . . . .
C78 C 0.4764(3) 0.5233(3) 0.53838(14) 0.0450(12) Uani 1 1 d . . . . .
H78 H 0.5236 0.5005 0.5384 0.054 Uiso 1 1 calc R U . . .
C79 C 0.4293(4) 0.5255(3) 0.50465(15) 0.0533(14) Uani 1 1 d . . . . .
H79 H 0.4454 0.5048 0.4822 0.064 Uiso 1 1 calc R U . . .
C80 C 0.4967(3) 0.5463(2) 0.60929(14) 0.0361(9) Uani 1 1 d . . . . .
C81 C 0.4945(4) 0.5904(2) 0.63909(15) 0.0420(11) Uani 1 1 d . . . . .
H81 H 0.4692 0.6280 0.6347 0.050 Uiso 1 1 calc R U . . .
C82 C 0.5297(3) 0.5788(2) 0.67526(15) 0.0405(10) Uani 1 1 d . . . . .
H82 H 0.5276 0.6086 0.6948 0.049 Uiso 1 1 calc R U . . .
C83 C 0.5684(3) 0.5226(2) 0.68252(14) 0.0370(10) Uani 1 1 d . . . . .
C84 C 0.5705(4) 0.4782(3) 0.65204(15) 0.0445(12) Uani 1 1 d . . . . .
H84 H 0.5959 0.4407 0.6562 0.053 Uiso 1 1 calc R U . . .
C85 C 0.5349(3) 0.4905(3) 0.61595(15) 0.0429(11) Uani 1 1 d . . . . .
H85 H 0.5367 0.4611 0.5962 0.051 Uiso 1 1 calc R U . . .
C86 C 0.6034(3) 0.5051(3) 0.71904(15) 0.0404(10) Uani 1 1 d . . . . .
H86 H 0.6258 0.4660 0.7208 0.048 Uiso 1 1 calc R U . . .
C87 C 0.6525(3) 0.5389(2) 0.81644(13) 0.0351(9) Uani 1 1 d . . . . .
C88 C 0.6834(3) 0.4962(2) 0.84711(13) 0.0351(9) Uani 1 1 d . . . . .
C89 C 0.6492(3) 0.4929(2) 0.88376(12) 0.0314(9) Uani 1 1 d . . . . .
C90 C 0.6761(3) 0.4458(2) 0.91056(13) 0.0350(9) Uani 1 1 d . . . . .
C91 C 0.6363(3) 0.4345(2) 0.94670(12) 0.0374(10) Uani 1 1 d . . . . .
H91 H 0.5940 0.4597 0.9543 0.045 Uiso 1 1 calc R U . . .
C92 C 0.6598(4) 0.3867(2) 0.97059(15) 0.0454(13) Uani 1 1 d . . . . .
H92 H 0.6318 0.3787 0.9936 0.054 Uiso 1 1 calc R U . . .
C93 C 0.7257(4) 0.3502(2) 0.96034(16) 0.0488(14) Uani 1 1 d . . . . .
H93 H 0.7420 0.3186 0.9769 0.059 Uiso 1 1 calc R U . . .
C94 C 0.7659(4) 0.3606(2) 0.92642(17) 0.0461(12) Uani 1 1 d . . . . .
H94 H 0.8103 0.3366 0.9203 0.055 Uiso 1 1 calc R U . . .
C95 C 0.7415(3) 0.4072(2) 0.90024(14) 0.0373(10) Uani 1 1 d . . . . .
C96 C 0.7791(3) 0.4151(2) 0.86328(16) 0.0416(11) Uani 1 1 d . . . . .
H96 H 0.8238 0.3916 0.8568 0.050 Uiso 1 1 calc R U . . .
C97 C 0.7503(3) 0.4568(2) 0.83740(15) 0.0393(10) Uani 1 1 d . . . . .
H97 H 0.7741 0.4601 0.8129 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24412(11) 0.31655(7) 0.45635(5) 0.0584(4) Uani 1 1 d . . . . .
Cl2 Cl 0.96707(15) 0.34659(13) 0.80727(6) 0.0847(6) Uani 1 1 d . . . . .
N1 N 0.5411(2) 0.29255(18) 0.58030(11) 0.0322(8) Uani 1 1 d . . . . .
N2 N 0.4212(2) 0.26977(18) 0.60532(10) 0.0314(8) Uani 1 1 d . . . . .
N3 N 0.5963(2) 0.29408(18) 0.64608(11) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.4777(2) 0.26920(18) 0.67111(10) 0.0318(8) Uani 1 1 d . . . . .
N5 N 0.2877(3) 0.27579(18) 0.63332(10) 0.0321(8) Uani 1 1 d . . . . .
N6 N 0.1719(3) 0.3085(2) 0.65746(12) 0.0398(9) Uani 1 1 d . . . . .
N7 N 0.3445(2) 0.27372(19) 0.69829(10) 0.0315(8) Uani 1 1 d . . . . .
N8 N 0.2280(2) 0.30376(18) 0.72350(11) 0.0332(8) Uani 1 1 d . . . . .
N9 N 0.0758(2) 0.3847(2) 0.67905(12) 0.0381(9) Uani 1 1 d . . . . .
N10 N 0.0274(3) 0.4783(2) 0.68940(12) 0.0395(9) Uani 1 1 d . . . . .
N11 N 0.1334(3) 0.3810(2) 0.74471(11) 0.0381(9) Uani 1 1 d . . . . .
N12 N 0.0953(3) 0.4774(2) 0.75318(11) 0.0378(9) Uani 1 1 d . . . . .
N13 N 0.0541(3) 0.5876(2) 0.68719(12) 0.0409(9) Uani 1 1 d . . . . .
N14 N 0.1258(3) 0.6712(2) 0.67297(12) 0.0397(9) Uani 1 1 d . . . . .
N15 N 0.1134(3) 0.5881(2) 0.75282(12) 0.0424(9) Uani 1 1 d . . . . .
N16 N 0.1789(3) 0.6735(2) 0.73931(12) 0.0406(9) Uani 1 1 d . . . . .
N17 N 0.2325(3) 0.7369(2) 0.64938(11) 0.0365(8) Uani 1 1 d . . . . .
N18 N 0.3530(3) 0.75844(19) 0.62488(10) 0.0340(8) Uani 1 1 d . . . . .
N19 N 0.2901(3) 0.73320(19) 0.71453(11) 0.0351(8) Uani 1 1 d . . . . .
N20 N 0.4099(3) 0.7584(2) 0.69022(11) 0.0384(9) Uani 1 1 d . . . . .
N21 N 0.4854(2) 0.75343(19) 0.59589(11) 0.0339(8) Uani 1 1 d . . . . .
N22 N 0.6016(2) 0.7222(2) 0.57150(12) 0.0356(8) Uani 1 1 d . . . . .
N23 N 0.5409(3) 0.75031(19) 0.66187(11) 0.0355(8) Uani 1 1 d . . . . .
N24 N 0.6574(3) 0.71702(19) 0.63769(12) 0.0380(9) Uani 1 1 d . . . . .
N25 N 0.6983(3) 0.6439(2) 0.55315(11) 0.0352(8) Uani 1 1 d . . . . .
N26 N 0.7404(3) 0.5484(2) 0.54388(13) 0.0401(9) Uani 1 1 d . . . . .
N27 N 0.7580(3) 0.6425(2) 0.61835(12) 0.0401(9) Uani 1 1 d . . . . .
N28 N 0.8022(3) 0.5479(2) 0.60843(13) 0.0391(9) Uani 1 1 d . . . . .
N29 N 0.7242(3) 0.4378(2) 0.54424(11) 0.0375(9) Uani 1 1 d . . . . .
N30 N 0.6533(3) 0.35516(19) 0.55877(12) 0.0364(8) Uani 1 1 d . . . . .
N31 N 0.7816(3) 0.4369(2) 0.60998(12) 0.0384(9) Uani 1 1 d . . . . .
N32 N 0.7102(3) 0.35386(19) 0.62386(11) 0.0362(8) Uani 1 1 d . . . . .
N33 N 0.4522(3) 0.52089(19) 0.82152(11) 0.0349(8) Uani 1 1 d . . . . .
H33A H 0.4488 0.5603 0.8225 0.042 Uiso 1 1 calc R U . . .
N34 N 0.4251(3) 0.49080(18) 0.78814(11) 0.0332(8) Uani 1 1 d . . . . .
N35 N 0.2286(3) 0.4676(3) 0.53162(13) 0.0469(11) Uani 1 1 d . . . . .
N36 N 0.3615(4) 0.5572(2) 0.50477(14) 0.0532(12) Uani 1 1 d . . . . .
N37 N 0.6063(2) 0.5400(2) 0.74990(11) 0.0348(8) Uani 1 1 d . . . . .
N38 N 0.6375(3) 0.50977(19) 0.78206(11) 0.0337(8) Uani 1 1 d . . . . .
H38A H 0.6478 0.4711 0.7802 0.040 Uiso 1 1 calc R U . . .
O1 O 0.4272(2) 0.32351(17) 0.54733(10) 0.0398(7) Uani 1 1 d . . . . .
O2 O 0.5667(2) 0.32306(17) 0.70990(9) 0.0392(7) Uani 1 1 d . . . . .
O3 O 0.2005(2) 0.32833(17) 0.59264(9) 0.0383(7) Uani 1 1 d . . . . .
O4 O 0.3453(2) 0.32349(15) 0.75771(9) 0.0339(7) Uani 1 1 d . . . . .
O5 O 0.0488(2) 0.4478(2) 0.62571(10) 0.0477(9) Uani 1 1 d . . . . .
O6 O 0.2053(2) 0.44114(18) 0.78737(10) 0.0446(8) Uani 1 1 d . . . . .
O7 O 0.0828(2) 0.60831(18) 0.62275(10) 0.0428(8) Uani 1 1 d . . . . .
O8 O 0.2295(2) 0.60860(18) 0.78734(10) 0.0429(8) Uani 1 1 d . . . . .
O9 O 0.2622(2) 0.70574(17) 0.58618(9) 0.0392(8) Uani 1 1 d . . . . .
O10 O 0.4054(3) 0.70193(18) 0.74731(9) 0.0428(8) Uani 1 1 d . . . . .
O11 O 0.4869(2) 0.70735(17) 0.53474(9) 0.0370(7) Uani 1 1 d . . . . .
O12 O 0.6269(2) 0.69786(17) 0.70268(10) 0.0408(8) Uani 1 1 d . . . . .
O13 O 0.6292(2) 0.58224(19) 0.51001(10) 0.0444(8) Uani 1 1 d . . . . .
O14 O 0.7788(3) 0.57989(18) 0.67209(10) 0.0457(8) Uani 1 1 d . . . . .
O15 O 0.6075(3) 0.42019(18) 0.51039(10) 0.0449(8) Uani 1 1 d . . . . .
O16 O 0.7513(2) 0.41719(17) 0.67445(10) 0.0401(7) Uani 1 1 d . . . . .
O17 O 0.4897(4) 0.43446(18) 0.85451(14) 0.0637(14) Uani 1 1 d . . . . .
O18 O 0.6441(3) 0.59521(17) 0.82166(10) 0.0469(9) Uani 1 1 d . . . . .
O19 O 0.6684(2) 0.37749(17) 0.76602(10) 0.0401(8) Uani 1 1 d . . . . .
O20 O 0.7321(2) 0.65751(17) 0.75925(11) 0.0442(8) Uani 1 1 d . . . . .
O21 O 0.8917(4) 0.5653(4) 0.80578(17) 0.091(2) Uani 1 1 d . . . . .
O22 O 0.4086(2) 0.65212(15) 0.82348(10) 0.0375(7) Uani 1 1 d . . . . .
O23 O 0.9906(2) 0.69499(18) 0.79851(11) 0.0461(10) Uani 1 1 d . . . . .
O24 O 0.9738(7) 0.4698(6) 0.8442(4) 0.153(5) Uani 1 1 d . . . . .
O25 O 0.8835(5) 0.6729(4) 0.7289(4) 0.162(6) Uani 1 1 d . . . . .
O26 O 0.8288(3) 0.5106(2) 0.73830(12) 0.0527(10) Uani 1 1 d . . . . .
O27 O 0.8336(3) 0.3819(2) 0.74785(13) 0.0507(9) Uani 1 1 d . . . . .
O28 O 0.9425(5) 0.7281(10) 0.6645(2) 0.202(9) Uani 1 1 d . . . . .
O29 O 0.8911(4) 0.3124(4) 0.6848(3) 0.115(3) Uani 1 1 d . . . . .
O30 O 0.9763(5) 0.6369(6) 0.5599(2) 0.118(3) Uani 1 1 d . . . . .
O31 O 0.8986(8) 0.2989(9) 0.6053(5) 0.241(10) Uani 1 1 d . . . . .
O32 O 0.6183(6) 0.4414(7) 0.4264(3) 0.140(4) Uani 1 1 d . . . . .
O33 O 0.5583(5) 0.5542(6) 0.43934(18) 0.122(4) Uani 1 1 d . . . . .
O34 O 0.5403(7) 0.7470(6) 0.4576(2) 0.147(5) Uani 1 1 d . . . . .
O35 O 0.0103(7) 0.4139(9) 0.5513(3) 0.193(8) Uani 1 1 d . . . . .
O36 O 0.2666(3) 0.6451(2) 0.86795(13) 0.0573(10) Uani 1 1 d . . . . .
O37 O 0.1629(5) 0.2823(4) 0.9875(2) 0.107(3) Uani 1 1 d . . . . .
O38 O 0.0778(9) 0.6072(6) 0.4406(5) 0.184(6) Uani 1 1 d . . . . .
O39 O 0.1215(5) 0.3270(5) 0.52439(17) 0.107(3) Uani 1 1 d . . . . .
O40 O 0.0178(16) 0.2460(14) 0.5609(6) 0.36(2) Uani 1 1 d . . . . .
O41 O 0.1070(5) 0.6676(8) 0.8566(5) 0.200(7) Uani 1 1 d . . . . .
O42 O 0.4230(6) 0.3334(10) 0.4700(2) 0.216(10) Uani 1 1 d . . . . .
O43 O 0.1571(13) 0.3144(7) 0.9104(4) 0.234(10) Uani 1 1 d . . . . .
O44 O 0.2526(5) 0.5152(2) 0.85234(18) 0.085(2) Uani 1 1 d . . . . .
O45 O 0.4573(6) 0.4241(5) 0.4176(4) 0.062(4) Uani 0.448(16) 1 d . . P A 1
O46 O 0.1158(7) 0.4826(6) 0.8798(4) 0.088(4) Uani 0.552(16) 1 d . . P A 2
O47 O 0.2831(8) 0.4076(6) 0.8926(3) 0.042(4) Uani 0.306(12) 1 d . . P B 1
O48 O 0.3509(4) 0.3673(2) 0.83174(12) 0.0393(15) Uani 0.694(12) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 108.2(4) . . ?
O1 C1 N1 125.5(4) . . ?
O1 C1 N2 126.3(4) . . ?
C3 C2 H2 112.0 . . ?
N1 C2 H2 112.0 . . ?
N1 C2 C3 103.3(3) . . ?
N3 C2 H2 112.0 . . ?
N3 C2 C3 103.0(3) . . ?
N3 C2 N1 114.0(4) . . ?
C2 C3 H3 111.8 . . ?
N2 C3 C2 103.5(3) . . ?
N2 C3 H3 111.8 . . ?
N4 C3 C2 103.7(3) . . ?
N4 C3 H3 111.8 . . ?
N4 C3 N2 113.5(4) . . ?
N4 C4 N3 108.4(4) . . ?
O2 C4 N3 126.2(5) . . ?
O2 C4 N4 125.4(5) . . ?
H5A C5 H5B 107.8 . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N2 C5 N5 113.0(4) . . ?
N5 C5 H5A 109.0 . . ?
N5 C5 H5B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
N7 C6 H6A 109.1 . . ?
N7 C6 H6B 109.1 . . ?
N7 C6 N4 112.6(4) . . ?
N6 C7 N5 109.7(4) . . ?
O3 C7 N5 124.6(4) . . ?
O3 C7 N6 125.6(5) . . ?
C9 C8 H8 112.1 . . ?
N5 C8 H8 112.1 . . ?
N5 C8 C9 103.9(4) . . ?
N5 C8 N7 112.7(4) . . ?
N7 C8 H8 112.1 . . ?
N7 C8 C9 103.5(3) . . ?
C8 C9 H9 111.9 . . ?
N6 C9 C8 102.9(3) . . ?
N6 C9 H9 111.9 . . ?
N8 C9 C8 103.7(4) . . ?
N8 C9 H9 111.9 . . ?
N8 C9 N6 113.9(4) . . ?
N8 C10 N7 107.4(4) . . ?
O4 C10 N7 125.4(4) . . ?
O4 C10 N8 127.2(4) . . ?
H11A C11 H11B 107.8 . . ?
N6 C11 H11A 108.9 . . ?
N6 C11 H11B 108.9 . . ?
N6 C11 N9 113.2(4) . . ?
N9 C11 H11A 108.9 . . ?
N9 C11 H11B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N8 C12 H12A 109.0 . . ?
N8 C12 H12B 109.0 . . ?
N11 C12 H12A 109.0 . . ?
N11 C12 H12B 109.0 . . ?
N11 C12 N8 113.1(4) . . ?
N9 C13 N10 109.1(4) . . ?
O5 C13 N9 127.4(5) . . ?
O5 C13 N10 123.6(5) . . ?
C15 C14 H14 111.8 . . ?
N9 C14 H14 111.8 . . ?
N9 C14 C15 104.4(4) . . ?
N9 C14 N11 114.3(4) . . ?
N11 C14 H14 111.8 . . ?
N11 C14 C15 102.2(4) . . ?
C14 C15 H15 111.6 . . ?
N10 C15 C14 102.2(4) . . ?
N10 C15 H15 111.6 . . ?
N12 C15 C14 103.9(4) . . ?
N12 C15 H15 111.6 . . ?
N12 C15 N10 115.3(4) . . ?
N12 C16 N11 107.7(4) . . ?
O6 C16 N11 125.3(5) . . ?
O6 C16 N12 127.0(5) . . ?
H17A C17 H17B 107.5 . . ?
N10 C17 H17A 108.5 . . ?
N10 C17 H17B 108.5 . . ?
N13 C17 H17A 108.5 . . ?
N13 C17 H17B 108.5 . . ?
N13 C17 N10 115.1(4) . . ?
H18A C18 H18B 107.7 . . ?
N12 C18 H18A 108.8 . . ?
N12 C18 H18B 108.8 . . ?
N12 C18 N15 113.9(4) . . ?
N15 C18 H18A 108.8 . . ?
N15 C18 H18B 108.8 . . ?
N13 C19 N14 109.6(4) . . ?
O7 C19 N13 125.1(5) . . ?
O7 C19 N14 125.2(5) . . ?
C21 C20 H20 111.7 . . ?
N13 C20 H20 111.7 . . ?
N13 C20 C21 103.5(4) . . ?
N15 C20 H20 111.7 . . ?
N15 C20 C21 102.6(4) . . ?
N15 C20 N13 115.1(4) . . ?
C20 C21 H21 111.5 . . ?
N14 C21 C20 103.3(4) . . ?
N14 C21 H21 111.5 . . ?
N16 C21 C20 103.8(4) . . ?
N16 C21 H21 111.5 . . ?
N16 C21 N14 114.8(4) . . ?
N15 C22 N16 106.5(4) . . ?
O8 C22 N15 126.9(4) . . ?
O8 C22 N16 126.6(5) . . ?
H23A C23 H23B 107.6 . . ?
N14 C23 H23A 108.7 . . ?
N14 C23 H23B 108.7 . . ?
N17 C23 H23A 108.7 . . ?
N17 C23 H23B 108.7 . . ?
N17 C23 N14 114.1(4) . . ?
H24A C24 H24B 107.8 . . ?
N16 C24 H24A 109.0 . . ?
N16 C24 H24B 109.0 . . ?
N16 C24 N19 112.8(4) . . ?
N19 C24 H24A 109.0 . . ?
N19 C24 H24B 109.0 . . ?
N18 C25 N17 108.6(4) . . ?
O9 C25 N17 125.1(5) . . ?
O9 C25 N18 126.3(4) . . ?
C27 C26 H26 111.7 . . ?
N17 C26 H26 111.7 . . ?
N17 C26 C27 103.8(4) . . ?
N17 C26 N19 114.4(4) . . ?
N19 C26 H26 111.7 . . ?
N19 C26 C27 103.0(4) . . ?
C26 C27 H27 111.8 . . ?
N18 C27 C26 103.0(4) . . ?
N18 C27 H27 111.8 . . ?
N20 C27 C26 103.9(4) . . ?
N20 C27 H27 111.8 . . ?
N20 C27 N18 113.9(4) . . ?
N20 C28 N19 108.2(4) . . ?
O10 C28 N19 126.3(5) . . ?
O10 C28 N20 125.5(5) . . ?
H29A C29 H29B 107.6 . . ?
N18 C29 H29A 108.7 . . ?
N18 C29 H29B 108.7 . . ?
N21 C29 H29A 108.7 . . ?
N21 C29 H29B 108.7 . . ?
N21 C29 N18 114.1(4) . . ?
H30A C30 H30B 107.9 . . ?
N20 C30 H30A 109.1 . . ?
N20 C30 H30B 109.1 . . ?
N23 C30 H30A 109.1 . . ?
N23 C30 H30B 109.1 . . ?
N23 C30 N20 112.3(4) . . ?
N22 C31 N21 108.2(4) . . ?
O11 C31 N21 126.1(4) . . ?
O11 C31 N22 125.7(4) . . ?
C33 C32 H32 111.7 . . ?
N21 C32 H32 111.7 . . ?
N21 C32 C33 103.3(4) . . ?
N23 C32 H32 111.7 . . ?
N23 C32 C33 104.0(4) . . ?
N23 C32 N21 113.9(4) . . ?
C32 C33 H33 111.6 . . ?
N22 C33 C32 103.1(4) . . ?
N22 C33 H33 111.6 . . ?
N22 C33 N24 115.4(4) . . ?
N24 C33 C32 102.9(4) . . ?
N24 C33 H33 111.6 . . ?
N24 C34 N23 108.4(4) . . ?
O12 C34 N23 124.6(5) . . ?
O12 C34 N24 127.0(5) . . ?
H35A C35 H35B 107.7 . . ?
N22 C35 H35A 108.8 . . ?
N22 C35 H35B 108.8 . . ?
N22 C35 N25 113.8(4) . . ?
N25 C35 H35A 108.8 . . ?
N25 C35 H35B 108.8 . . ?
H36A C36 H36B 107.8 . . ?
N24 C36 H36A 108.9 . . ?
N24 C36 H36B 108.9 . . ?
N24 C36 N27 113.2(4) . . ?
N27 C36 H36A 108.9 . . ?
N27 C36 H36B 108.9 . . ?
N25 C37 N26 107.2(4) . . ?
O13 C37 N25 126.8(5) . . ?
O13 C37 N26 126.0(5) . . ?
C39 C38 H38 112.2 . . ?
N25 C38 H38 112.2 . . ?
N25 C38 C39 102.3(4) . . ?
N27 C38 H38 112.2 . . ?
N27 C38 C39 103.3(4) . . ?
N27 C38 N25 114.0(4) . . ?
C38 C39 H39 111.5 . . ?
N26 C39 C38 103.9(4) . . ?
N26 C39 H39 111.5 . . ?
N26 C39 N28 115.1(4) . . ?
N28 C39 C38 102.6(4) . . ?
N28 C39 H39 111.5 . . ?
N27 C40 N28 107.2(4) . . ?
O14 C40 N27 126.6(5) . . ?
O14 C40 N28 126.2(5) . . ?
H41A C41 H41B 107.8 . . ?
N26 C41 H41A 109.1 . . ?
N26 C41 H41B 109.1 . . ?
N26 C41 N29 112.5(4) . . ?
N29 C41 H41A 109.1 . . ?
N29 C41 H41B 109.1 . . ?
H42A C42 H42B 107.7 . . ?
N28 C42 H42A 108.8 . . ?
N28 C42 H42B 108.8 . . ?
N28 C42 N31 113.7(4) . . ?
N31 C42 H42A 108.8 . . ?
N31 C42 H42B 108.8 . . ?
N29 C43 N30 108.1(4) . . ?
O15 C43 N29 126.3(5) . . ?
O15 C43 N30 125.6(5) . . ?
C45 C44 H44 111.9 . . ?
N29 C44 H44 111.9 . . ?
N29 C44 C45 102.3(4) . . ?
N31 C44 H44 111.9 . . ?
N31 C44 C45 103.1(4) . . ?
N31 C44 N29 115.0(4) . . ?
C44 C45 H45 112.0 . . ?
N30 C45 C44 103.4(4) . . ?
N30 C45 H45 112.0 . . ?
N30 C45 N32 113.8(4) . . ?
N32 C45 C44 103.0(4) . . ?
N32 C45 H45 112.0 . . ?
N31 C46 N32 107.4(4) . . ?
O16 C46 N31 127.1(4) . . ?
O16 C46 N32 125.5(5) . . ?
H47A C47 H47B 107.6 . . ?
N1 C47 H47A 108.7 . . ?
N1 C47 H47B 108.7 . . ?
N1 C47 N30 114.3(4) . . ?
N30 C47 H47A 108.7 . . ?
N30 C47 H47B 108.7 . . ?
H48A C48 H48B 107.8 . . ?
N3 C48 H48A 109.1 . . ?
N3 C48 H48B 109.1 . . ?
N32 C48 H48A 109.1 . . ?
N32 C48 H48B 109.1 . . ?
N32 C48 N3 112.7(4) . . ?
C50 C49 H49 119.7 . . ?
C50 C49 C58 120.6(5) . . ?
C58 C49 H49 119.7 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 121.0(5) . . ?
C50 C51 C56 120.0(5) . . ?
C52 C51 C56 119.0(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.5 . . ?
C52 C53 C54 119.0(5) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.8(5) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C57 119.1(5) . . ?
C55 C56 C51 118.8(4) . . ?
C55 C56 C57 122.1(4) . . ?
C56 C57 C89 118.3(4) . . ?
C58 C57 C56 119.1(4) . . ?
C58 C57 C89 122.6(4) . . ?
C49 C58 C59 118.2(4) . . ?
C57 C58 C49 120.7(4) . . ?
C57 C58 C59 121.1(4) . . ?
N33 C59 C58 112.6(4) . . ?
O17 C59 C58 123.0(4) . . ?
O17 C59 N33 124.3(5) . . ?
C61 C60 H60 117.7 . . ?
N34 C60 H60 117.7 . . ?
N34 C60 C61 124.7(5) . . ?
C62 C61 C60 124.5(5) . . ?
C66 C61 C60 116.1(4) . . ?
C66 C61 C62 119.4(5) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(5) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(5) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 C67 122.3(5) . . ?
C65 C64 C67 118.0(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(5) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.7(5) . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C64 121.7(5) . . ?
C68 C67 C71 117.8(5) . . ?
C71 C67 C64 120.5(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.1(5) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.7 . . ?
N35 C69 C68 120.6(5) . . ?
N35 C69 H69 119.7 . . ?
C71 C70 H70 119.8 . . ?
C71 C70 N35 120.3(6) . . ?
N35 C70 H70 119.8 . . ?
C67 C71 H71 119.6 . . ?
C70 C71 C67 120.8(5) . . ?
C70 C71 H71 119.6 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
N35 C72 H72A 108.9 . . ?
N35 C72 H72B 108.9 . . ?
N35 C72 C73 113.4(5) . . ?
C72 C73 H73A 108.5 . . ?
C72 C73 H73B 108.5 . . ?
C72 C73 C74 115.1(6) . . ?
H73A C73 H73B 107.5 . . ?
C74 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
N36 C74 C73 112.6(6) . . ?
N36 C74 H74A 109.1 . . ?
N36 C74 H74B 109.1 . . ?
C76 C75 H75 120.8 . . ?
C76 C75 N36 118.5(6) . . ?
N36 C75 H75 120.8 . . ?
C75 C76 H76 118.7 . . ?
C75 C76 C77 122.6(6) . . ?
C77 C76 H76 118.7 . . ?
C76 C77 C78 116.5(5) . . ?
C76 C77 C80 122.0(5) . . ?
C78 C77 C80 121.3(5) . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.7(6) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 120.1 . . ?
N36 C79 C78 119.7(6) . . ?
N36 C79 H79 120.1 . . ?
C81 C80 C77 122.1(5) . . ?
C85 C80 C77 118.2(4) . . ?
C85 C80 C81 119.4(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.7(5) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.6(5) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 C84 118.3(5) . . ?
C82 C83 C86 125.0(5) . . ?
C84 C83 C86 116.7(5) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.5(5) . . ?
C85 C84 H84 119.7 . . ?
C80 C85 C84 120.5(5) . . ?
C80 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C83 C86 H86 117.7 . . ?
N37 C86 C83 124.6(5) . . ?
N37 C86 H86 117.7 . . ?
N38 C87 C88 112.4(4) . . ?
O18 C87 C88 123.4(4) . . ?
O18 C87 N38 124.2(5) . . ?
C89 C88 C87 121.8(4) . . ?
C89 C88 C97 119.9(5) . . ?
C97 C88 C87 118.3(4) . . ?
C88 C89 C57 123.6(4) . . ?
C88 C89 C90 119.0(4) . . ?
C90 C89 C57 117.4(4) . . ?
C91 C90 C89 121.9(4) . . ?
C95 C90 C89 120.0(5) . . ?
C95 C90 C91 118.1(4) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 C90 120.8(5) . . ?
C92 C91 H91 119.6 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.1(6) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.5(5) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 119.4 . . ?
C93 C94 C95 121.3(5) . . ?
C95 C94 H94 119.4 . . ?
C94 C95 C90 119.2(5) . . ?
C94 C95 C96 121.7(5) . . ?
C96 C95 C90 119.1(4) . . ?
C95 C96 H96 119.8 . . ?
C97 C96 C95 120.4(5) . . ?
C97 C96 H96 119.8 . . ?
C88 C97 H97 119.3 . . ?
C96 C97 C88 121.3(5) . . ?
C96 C97 H97 119.3 . . ?
C1 N1 C2 112.4(4) . . ?
C1 N1 C47 123.0(4) . . ?
C47 N1 C2 122.8(4) . . ?
C1 N2 C3 112.6(4) . . ?
C1 N2 C5 121.3(4) . . ?
C5 N2 C3 122.1(4) . . ?
C2 N3 C48 121.4(4) . . ?
C4 N3 C2 112.8(4) . . ?
C4 N3 C48 121.3(4) . . ?
C4 N4 C3 111.8(4) . . ?
C4 N4 C6 122.2(4) . . ?
C6 N4 C3 121.6(4) . . ?
C7 N5 C5 121.5(4) . . ?
C7 N5 C8 111.3(4) . . ?
C8 N5 C5 121.0(4) . . ?
C7 N6 C9 111.3(4) . . ?
C7 N6 C11 124.0(4) . . ?
C11 N6 C9 121.4(4) . . ?
C6 N7 C8 122.1(4) . . ?
C10 N7 C6 119.6(4) . . ?
C10 N7 C8 112.3(4) . . ?
C9 N8 C12 123.1(4) . . ?
C10 N8 C9 112.6(4) . . ?
C10 N8 C12 122.5(4) . . ?
C13 N9 C11 122.5(4) . . ?
C13 N9 C14 112.0(4) . . ?
C14 N9 C11 122.3(4) . . ?
C13 N10 C15 111.8(4) . . ?
C13 N10 C17 123.9(4) . . ?
C17 N10 C15 124.3(4) . . ?
C12 N11 C14 122.5(4) . . ?
C16 N11 C12 123.3(4) . . ?
C16 N11 C14 113.0(4) . . ?
C16 N12 C15 112.9(4) . . ?
C16 N12 C18 120.8(4) . . ?
C18 N12 C15 123.2(4) . . ?
C17 N13 C20 122.2(4) . . ?
C19 N13 C17 123.4(4) . . ?
C19 N13 C20 111.9(5) . . ?
C19 N14 C21 111.3(4) . . ?
C19 N14 C23 121.9(4) . . ?
C23 N14 C21 121.9(4) . . ?
C20 N15 C18 121.7(5) . . ?
C22 N15 C18 123.3(4) . . ?
C22 N15 C20 113.6(4) . . ?
C21 N16 C24 124.6(4) . . ?
C22 N16 C21 113.3(5) . . ?
C22 N16 C24 120.7(4) . . ?
C25 N17 C23 123.3(4) . . ?
C25 N17 C26 112.3(4) . . ?
C26 N17 C23 123.1(4) . . ?
C25 N18 C27 112.3(4) . . ?
C25 N18 C29 121.4(4) . . ?
C29 N18 C27 121.6(4) . . ?
C24 N19 C26 122.4(4) . . ?
C28 N19 C24 121.1(4) . . ?
C28 N19 C26 112.2(4) . . ?
C27 N20 C30 121.7(4) . . ?
C28 N20 C27 112.7(4) . . ?
C28 N20 C30 122.4(4) . . ?
C29 N21 C32 120.9(4) . . ?
C31 N21 C29 122.1(4) . . ?
C31 N21 C32 111.8(4) . . ?
C31 N22 C33 112.9(4) . . ?
C31 N22 C35 123.5(4) . . ?
C33 N22 C35 121.9(4) . . ?
C30 N23 C32 120.9(4) . . ?
C34 N23 C30 120.5(4) . . ?
C34 N23 C32 111.5(4) . . ?
C34 N24 C33 112.4(4) . . ?
C34 N24 C36 120.9(4) . . ?
C36 N24 C33 122.6(5) . . ?
C35 N25 C38 123.1(4) . . ?
C37 N25 C35 121.3(4) . . ?
C37 N25 C38 113.2(4) . . ?
C37 N26 C39 113.1(4) . . ?
C37 N26 C41 121.4(5) . . ?
C39 N26 C41 122.9(5) . . ?
C38 N27 C36 123.0(4) . . ?
C40 N27 C36 122.2(4) . . ?
C40 N27 C38 113.4(4) . . ?
C40 N28 C39 113.4(4) . . ?
C40 N28 C42 122.7(4) . . ?
C42 N28 C39 123.3(4) . . ?
C43 N29 C41 123.3(4) . . ?
C43 N29 C44 113.4(4) . . ?
C44 N29 C41 122.4(5) . . ?
C43 N30 C45 112.5(4) . . ?
C43 N30 C47 120.8(4) . . ?
C45 N30 C47 123.3(4) . . ?
C44 N31 C42 123.6(4) . . ?
C46 N31 C42 120.9(4) . . ?
C46 N31 C44 113.5(4) . . ?
C45 N32 C48 123.3(4) . . ?
C46 N32 C45 112.5(4) . . ?
C46 N32 C48 121.1(4) . . ?
C59 N33 H33A 118.7 . . ?
C59 N33 N34 122.7(4) . . ?
N34 N33 H33A 118.7 . . ?
C60 N34 N33 112.8(4) . . ?
C69 N35 C70 120.2(5) . . ?
C69 N35 C72 121.4(5) . . ?
C70 N35 C72 118.4(6) . . ?
C75 N36 C74 118.6(6) . . ?
C79 N36 C74 119.5(6) . . ?
C79 N36 C75 121.8(5) . . ?
C86 N37 N38 112.4(4) . . ?
C87 N38 N37 122.4(4) . . ?
C87 N38 H38A 118.8 . . ?
N37 N38 H38A 118.8 . . ?
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
C1 N1 1.383(6) . ?
C1 N2 1.368(6) . ?
C1 O1 1.211(6) . ?
C2 H2 0.9800 . ?
C2 C3 1.552(6) . ?
C2 N1 1.458(5) . ?
C2 N3 1.438(5) . ?
C3 H3 0.9800 . ?
C3 N2 1.460(5) . ?
C3 N4 1.453(5) . ?
C4 N3 1.373(6) . ?
C4 N4 1.365(6) . ?
C4 O2 1.231(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N2 1.447(6) . ?
C5 N5 1.460(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.448(6) . ?
C6 N7 1.446(6) . ?
C7 N5 1.365(6) . ?
C7 N6 1.345(6) . ?
C7 O3 1.247(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.540(7) . ?
C8 N5 1.450(5) . ?
C8 N7 1.449(5) . ?
C9 H9 0.9800 . ?
C9 N6 1.475(6) . ?
C9 N8 1.443(6) . ?
C10 N7 1.379(6) . ?
C10 N8 1.378(6) . ?
C10 O4 1.208(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N6 1.443(6) . ?
C11 N9 1.454(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N8 1.461(6) . ?
C12 N11 1.433(6) . ?
C13 N9 1.351(7) . ?
C13 N10 1.371(7) . ?
C13 O5 1.242(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.547(7) . ?
C14 N9 1.432(6) . ?
C14 N11 1.472(6) . ?
C15 H15 0.9800 . ?
C15 N10 1.460(6) . ?
C15 N12 1.448(7) . ?
C16 N11 1.368(7) . ?
C16 N12 1.367(6) . ?
C16 O6 1.215(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N10 1.435(7) . ?
C17 N13 1.430(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N12 1.433(7) . ?
C18 N15 1.459(6) . ?
C19 N13 1.358(7) . ?
C19 N14 1.368(7) . ?
C19 O7 1.230(6) . ?
C20 H20 0.9800 . ?
C20 C21 1.548(8) . ?
C20 N13 1.464(7) . ?
C20 N15 1.441(6) . ?
C21 H21 0.9800 . ?
C21 N14 1.470(6) . ?
C21 N16 1.419(7) . ?
C22 N15 1.365(8) . ?
C22 N16 1.384(6) . ?
C22 O8 1.215(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N14 1.448(6) . ?
C23 N17 1.434(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N16 1.447(7) . ?
C24 N19 1.453(6) . ?
C25 N17 1.379(6) . ?
C25 N18 1.361(7) . ?
C25 O9 1.230(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.558(7) . ?
C26 N17 1.431(6) . ?
C26 N19 1.454(6) . ?
C27 H27 0.9800 . ?
C27 N18 1.453(5) . ?
C27 N20 1.440(6) . ?
C28 N19 1.383(7) . ?
C28 N20 1.370(7) . ?
C28 O10 1.222(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 N18 1.445(6) . ?
C29 N21 1.441(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 N20 1.445(7) . ?
C30 N23 1.439(7) . ?
C31 N21 1.368(6) . ?
C31 N22 1.366(6) . ?
C31 O11 1.230(6) . ?
C32 H32 0.9800 . ?
C32 C33 1.554(7) . ?
C32 N21 1.458(6) . ?
C32 N23 1.450(6) . ?
C33 H33 0.9800 . ?
C33 N22 1.442(6) . ?
C33 N24 1.455(6) . ?
C34 N23 1.381(6) . ?
C34 N24 1.370(7) . ?
C34 O12 1.217(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 N22 1.443(6) . ?
C35 N25 1.451(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 N24 1.446(7) . ?
C36 N27 1.458(6) . ?
C37 N25 1.368(6) . ?
C37 N26 1.382(7) . ?
C37 O13 1.204(7) . ?
C38 H38 0.9800 . ?
C38 C39 1.558(7) . ?
C38 N25 1.460(6) . ?
C38 N27 1.451(6) . ?
C39 H39 0.9800 . ?
C39 N26 1.429(7) . ?
C39 N28 1.455(6) . ?
C40 N27 1.367(7) . ?
C40 N28 1.379(7) . ?
C40 O14 1.218(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 N26 1.449(6) . ?
C41 N29 1.460(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 N28 1.447(6) . ?
C42 N31 1.462(6) . ?
C43 N29 1.354(7) . ?
C43 N30 1.372(6) . ?
C43 O15 1.218(6) . ?
C44 H44 0.9800 . ?
C44 C45 1.561(7) . ?
C44 N29 1.451(7) . ?
C44 N31 1.443(6) . ?
C45 H45 0.9800 . ?
C45 N30 1.442(6) . ?
C45 N32 1.445(6) . ?
C46 N31 1.356(7) . ?
C46 N32 1.389(6) . ?
C46 O16 1.212(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 N1 1.441(6) . ?
C47 N30 1.448(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 N3 1.461(6) . ?
C48 N32 1.450(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(8) . ?
C49 C58 1.417(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(8) . ?
C51 C52 1.420(7) . ?
C51 C56 1.428(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.411(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(8) . ?
C56 C57 1.441(6) . ?
C57 C58 1.387(6) . ?
C57 C89 1.493(7) . ?
C58 C59 1.489(6) . ?
C59 N33 1.342(6) . ?
C59 O17 1.233(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.458(6) . ?
C60 N34 1.283(7) . ?
C61 C62 1.399(7) . ?
C61 C66 1.396(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.399(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.388(8) . ?
C64 C65 1.396(7) . ?
C64 C67 1.494(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.378(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.394(7) . ?
C67 C71 1.396(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.379(7) . ?
C69 H69 0.9300 . ?
C69 N35 1.356(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.364(8) . ?
C70 N35 1.365(7) . ?
C71 H71 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.496(10) . ?
C72 N35 1.499(7) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.527(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 N36 1.508(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.361(8) . ?
C75 N36 1.365(9) . ?
C76 H76 0.9300 . ?
C76 C77 1.384(8) . ?
C77 C78 1.383(8) . ?
C77 C80 1.480(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.395(8) . ?
C79 H79 0.9300 . ?
C79 N36 1.324(9) . ?
C80 C81 1.399(7) . ?
C80 C85 1.388(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.391(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.403(8) . ?
C83 C84 1.420(7) . ?
C83 C86 1.430(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.394(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C86 N37 1.299(6) . ?
C87 C88 1.492(7) . ?
C87 N38 1.358(6) . ?
C87 O18 1.244(6) . ?
C88 C89 1.377(6) . ?
C88 C97 1.444(7) . ?
C89 C90 1.444(6) . ?
C90 C91 1.423(7) . ?
C90 C95 1.421(7) . ?
C91 H91 0.9300 . ?
C91 C92 1.378(7) . ?
C92 H92 0.9300 . ?
C92 C93 1.398(9) . ?
C93 H93 0.9300 . ?
C93 C94 1.358(10) . ?
C94 H94 0.9300 . ?
C94 C95 1.410(7) . ?
C95 C96 1.420(8) . ?
C96 H96 0.9300 . ?
C96 C97 1.353(8) . ?
C97 H97 0.9300 . ?
N33 H33A 0.8600 . ?
N33 N34 1.390(5) . ?
N37 N38 1.382(5) . ?
N38 H38A 0.8600 . ?
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
C2 C3 N2 C1 2.3(4) . . . . ?
C2 C3 N2 C5 159.8(4) . . . . ?
C2 C3 N4 C4 -1.6(5) . . . . ?
C2 C3 N4 C6 -158.7(4) . . . . ?
C3 C2 N1 C1 0.0(5) . . . . ?
C3 C2 N1 C47 -164.7(4) . . . . ?
C3 C2 N3 C4 3.8(5) . . . . ?
C3 C2 N3 C48 160.2(4) . . . . ?
C8 C9 N6 C7 6.4(5) . . . . ?
C8 C9 N6 C11 166.3(5) . . . . ?
C8 C9 N8 C10 -2.7(5) . . . . ?
C8 C9 N8 C12 -167.8(4) . . . . ?
C9 C8 N5 C5 -158.1(4) . . . . ?
C9 C8 N5 C7 -5.5(5) . . . . ?
C9 C8 N7 C6 157.9(4) . . . . ?
C9 C8 N7 C10 5.4(5) . . . . ?
C14 C15 N10 C13 -2.5(5) . . . . ?
C14 C15 N10 C17 175.4(5) . . . . ?
C14 C15 N12 C16 -7.1(5) . . . . ?
C14 C15 N12 C18 -167.1(4) . . . . ?
C15 C14 N9 C11 -168.1(4) . . . . ?
C15 C14 N9 C13 -7.6(5) . . . . ?
C15 C14 N11 C12 165.8(4) . . . . ?
C15 C14 N11 C16 -1.7(5) . . . . ?
C20 C21 N14 C19 5.8(5) . . . . ?
C20 C21 N14 C23 161.5(4) . . . . ?
C20 C21 N16 C22 -0.4(5) . . . . ?
C20 C21 N16 C24 -166.8(4) . . . . ?
C21 C20 N13 C17 -164.6(4) . . . . ?
C21 C20 N13 C19 -2.1(5) . . . . ?
C21 C20 N15 C18 171.4(4) . . . . ?
C21 C20 N15 C22 4.3(5) . . . . ?
C26 C27 N18 C25 2.6(5) . . . . ?
C26 C27 N18 C29 158.5(4) . . . . ?
C26 C27 N20 C28 -0.8(5) . . . . ?
C26 C27 N20 C30 -160.9(4) . . . . ?
C27 C26 N17 C23 -166.9(4) . . . . ?
C27 C26 N17 C25 0.2(5) . . . . ?
C27 C26 N19 C24 159.7(4) . . . . ?
C27 C26 N19 C28 2.7(5) . . . . ?
C32 C33 N22 C31 4.0(5) . . . . ?
C32 C33 N22 C35 169.8(4) . . . . ?
C32 C33 N24 C34 -5.6(5) . . . . ?
C32 C33 N24 C36 -163.1(4) . . . . ?
C33 C32 N21 C29 -161.0(4) . . . . ?
C33 C32 N21 C31 -6.1(5) . . . . ?
C33 C32 N23 C30 156.1(4) . . . . ?
C33 C32 N23 C34 5.3(5) . . . . ?
C38 C39 N26 C37 3.6(5) . . . . ?
C38 C39 N26 C41 165.5(4) . . . . ?
C38 C39 N28 C40 0.2(5) . . . . ?
C38 C39 N28 C42 -171.1(4) . . . . ?
C39 C38 N25 C35 -164.8(4) . . . . ?
C39 C38 N25 C37 -2.3(5) . . . . ?
C39 C38 N27 C36 171.3(4) . . . . ?
C39 C38 N27 C40 4.2(6) . . . . ?
C44 C45 N30 C43 3.5(5) . . . . ?
C44 C45 N30 C47 163.0(4) . . . . ?
C44 C45 N32 C46 -4.0(5) . . . . ?
C44 C45 N32 C48 -164.4(4) . . . . ?
C45 C44 N29 C41 -171.3(4) . . . . ?
C45 C44 N29 C43 -2.0(5) . . . . ?
C45 C44 N31 C42 168.1(4) . . . . ?
C45 C44 N31 C46 3.8(5) . . . . ?
C49 C50 C51 C52 175.7(4) . . . . ?
C49 C50 C51 C56 -2.3(7) . . . . ?
C49 C58 C59 N33 59.5(6) . . . . ?
C49 C58 C59 O17 -118.0(6) . . . . ?
C50 C49 C58 C57 1.4(7) . . . . ?
C50 C49 C58 C59 -178.5(4) . . . . ?
C50 C51 C52 C53 -177.8(4) . . . . ?
C50 C51 C56 C55 176.8(4) . . . . ?
C50 C51 C56 C57 -1.0(6) . . . . ?
C51 C52 C53 C54 2.1(7) . . . . ?
C51 C56 C57 C58 4.5(6) . . . . ?
C51 C56 C57 C89 -173.6(4) . . . . ?
C52 C51 C56 C55 -1.3(6) . . . . ?
C52 C51 C56 C57 -179.1(4) . . . . ?
C52 C53 C54 C55 -3.4(7) . . . . ?
C53 C54 C55 C56 2.4(7) . . . . ?
C54 C55 C56 C51 0.0(7) . . . . ?
C54 C55 C56 C57 177.7(4) . . . . ?
C55 C56 C57 C58 -173.2(4) . . . . ?
C55 C56 C57 C89 8.7(6) . . . . ?
C56 C51 C52 C53 0.2(7) . . . . ?
C56 C57 C58 C49 -4.7(6) . . . . ?
C56 C57 C58 C59 175.2(4) . . . . ?
C56 C57 C89 C88 -108.5(5) . . . . ?
C56 C57 C89 C90 71.0(5) . . . . ?
C57 C58 C59 N33 -120.4(5) . . . . ?
C57 C58 C59 O17 62.1(8) . . . . ?
C57 C89 C90 C91 9.0(6) . . . . ?
C57 C89 C90 C95 -174.2(4) . . . . ?
C58 C49 C50 C51 2.2(7) . . . . ?
C58 C57 C89 C88 73.4(6) . . . . ?
C58 C57 C89 C90 -107.0(5) . . . . ?
C58 C59 N33 N34 -179.1(4) . . . . ?
C59 N33 N34 C60 175.1(5) . . . . ?
C60 C61 C62 C63 -176.1(5) . . . . ?
C60 C61 C66 C65 179.8(5) . . . . ?
C61 C60 N34 N33 177.4(5) . . . . ?
C61 C62 C63 C64 -4.2(8) . . . . ?
C62 C61 C66 C65 1.1(8) . . . . ?
C62 C63 C64 C65 2.2(8) . . . . ?
C62 C63 C64 C67 177.3(5) . . . . ?
C63 C64 C65 C66 1.4(8) . . . . ?
C63 C64 C67 C68 -27.3(8) . . . . ?
C63 C64 C67 C71 154.5(6) . . . . ?
C64 C65 C66 C61 -3.1(9) . . . . ?
C64 C67 C68 C69 -173.9(5) . . . . ?
C64 C67 C71 C70 172.6(7) . . . . ?
C65 C64 C67 C68 147.9(5) . . . . ?
C65 C64 C67 C71 -30.3(8) . . . . ?
C66 C61 C62 C63 2.5(8) . . . . ?
C67 C64 C65 C66 -173.9(5) . . . . ?
C67 C68 C69 N35 0.5(8) . . . . ?
C68 C67 C71 C70 -5.7(10) . . . . ?
C68 C69 N35 C70 -4.2(9) . . . . ?
C68 C69 N35 C72 175.1(6) . . . . ?
C71 C67 C68 C69 4.4(8) . . . . ?
C71 C70 N35 C69 2.9(11) . . . . ?
C71 C70 N35 C72 -176.4(7) . . . . ?
C72 C73 C74 N36 79.7(9) . . . . ?
C73 C72 N35 C69 -57.5(9) . . . . ?
C73 C72 N35 C70 121.8(7) . . . . ?
C73 C74 N36 C75 -115.3(8) . . . . ?
C73 C74 N36 C79 61.6(9) . . . . ?
C75 C76 C77 C78 4.6(8) . . . . ?
C75 C76 C77 C80 -170.3(5) . . . . ?
C76 C75 N36 C74 173.9(6) . . . . ?
C76 C75 N36 C79 -3.0(9) . . . . ?
C76 C77 C78 C79 -3.3(8) . . . . ?
C76 C77 C80 C81 -27.6(7) . . . . ?
C76 C77 C80 C85 147.1(5) . . . . ?
C77 C78 C79 N36 -1.0(9) . . . . ?
C77 C80 C81 C82 174.3(5) . . . . ?
C77 C80 C85 C84 -174.6(5) . . . . ?
C78 C77 C80 C81 157.7(5) . . . . ?
C78 C77 C80 C85 -27.6(7) . . . . ?
C78 C79 N36 C74 -172.6(6) . . . . ?
C78 C79 N36 C75 4.3(9) . . . . ?
C80 C77 C78 C79 171.7(5) . . . . ?
C80 C81 C82 C83 0.2(8) . . . . ?
C81 C80 C85 C84 0.2(8) . . . . ?
C81 C82 C83 C84 0.1(8) . . . . ?
C81 C82 C83 C86 -177.3(5) . . . . ?
C82 C83 C84 C85 -0.1(8) . . . . ?
C82 C83 C86 N37 -2.4(9) . . . . ?
C83 C84 C85 C80 0.0(9) . . . . ?
C83 C86 N37 N38 175.0(5) . . . . ?
C84 C83 C86 N37 -179.8(5) . . . . ?
C85 C80 C81 C82 -0.3(8) . . . . ?
C86 C83 C84 C85 177.4(5) . . . . ?
C86 N37 N38 C87 174.1(5) . . . . ?
C87 C88 C89 C57 -7.3(7) . . . . ?
C87 C88 C89 C90 173.1(4) . . . . ?
C87 C88 C97 C96 -177.2(4) . . . . ?
C88 C87 N38 N37 178.1(4) . . . . ?
C88 C89 C90 C91 -171.4(4) . . . . ?
C88 C89 C90 C95 5.4(7) . . . . ?
C89 C57 C58 C49 173.3(4) . . . . ?
C89 C57 C58 C59 -6.7(6) . . . . ?
C89 C88 C97 C96 1.9(7) . . . . ?
C89 C90 C91 C92 175.7(5) . . . . ?
C89 C90 C95 C94 -178.7(4) . . . . ?
C89 C90 C95 C96 -0.7(6) . . . . ?
C90 C91 C92 C93 2.8(7) . . . . ?
C90 C95 C96 C97 -3.5(7) . . . . ?
C91 C90 C95 C94 -1.8(6) . . . . ?
C91 C90 C95 C96 176.2(4) . . . . ?
C91 C92 C93 C94 -1.5(8) . . . . ?
C92 C93 C94 C95 -1.5(8) . . . . ?
C93 C94 C95 C90 3.2(7) . . . . ?
C93 C94 C95 C96 -174.8(5) . . . . ?
C94 C95 C96 C97 174.5(5) . . . . ?
C95 C90 C91 C92 -1.2(7) . . . . ?
C95 C96 C97 C88 2.9(7) . . . . ?
C97 C88 C89 C57 173.6(4) . . . . ?
C97 C88 C89 C90 -6.0(7) . . . . ?
N1 C1 N2 C3 -2.4(5) . . . . ?
N1 C1 N2 C5 -160.1(4) . . . . ?
N1 C2 C3 N2 -1.3(4) . . . . ?
N1 C2 C3 N4 -120.1(3) . . . . ?
N1 C2 N3 C4 114.9(4) . . . . ?
N1 C2 N3 C48 -88.6(5) . . . . ?
N1 C47 N30 C43 -119.6(5) . . . . ?
N1 C47 N30 C45 82.5(6) . . . . ?
N2 C1 N1 C2 1.4(5) . . . . ?
N2 C1 N1 C47 166.1(4) . . . . ?
N2 C3 N4 C4 -113.3(4) . . . . ?
N2 C3 N4 C6 89.6(5) . . . . ?
N2 C5 N5 C7 128.8(5) . . . . ?
N2 C5 N5 C8 -81.3(5) . . . . ?
N3 C2 C3 N2 117.6(4) . . . . ?
N3 C2 C3 N4 -1.2(4) . . . . ?
N3 C2 N1 C1 -111.0(4) . . . . ?
N3 C2 N1 C47 84.3(5) . . . . ?
N3 C4 N4 C3 4.0(5) . . . . ?
N3 C4 N4 C6 161.0(4) . . . . ?
N3 C48 N32 C45 -81.6(6) . . . . ?
N3 C48 N32 C46 119.6(5) . . . . ?
N4 C3 N2 C1 114.1(4) . . . . ?
N4 C3 N2 C5 -88.4(5) . . . . ?
N4 C4 N3 C2 -5.0(5) . . . . ?
N4 C4 N3 C48 -161.5(4) . . . . ?
N4 C6 N7 C8 81.1(5) . . . . ?
N4 C6 N7 C10 -128.2(4) . . . . ?
N5 C5 N2 C1 -124.6(4) . . . . ?
N5 C5 N2 C3 79.7(5) . . . . ?
N5 C7 N6 C9 -10.2(6) . . . . ?
N5 C7 N6 C11 -169.5(5) . . . . ?
N5 C8 C9 N6 -0.5(4) . . . . ?
N5 C8 C9 N8 -119.4(4) . . . . ?
N5 C8 N7 C6 -90.5(5) . . . . ?
N5 C8 N7 C10 116.9(4) . . . . ?
N6 C7 N5 C5 162.4(4) . . . . ?
N6 C7 N5 C8 9.9(5) . . . . ?
N6 C9 N8 C10 -113.8(4) . . . . ?
N6 C9 N8 C12 81.1(5) . . . . ?
N6 C11 N9 C13 114.2(5) . . . . ?
N6 C11 N9 C14 -87.4(6) . . . . ?
N7 C6 N4 C3 -81.0(5) . . . . ?
N7 C6 N4 C4 124.3(4) . . . . ?
N7 C8 C9 N6 117.4(4) . . . . ?
N7 C8 C9 N8 -1.5(4) . . . . ?
N7 C8 N5 C5 90.5(5) . . . . ?
N7 C8 N5 C7 -116.8(4) . . . . ?
N7 C10 N8 C9 6.1(5) . . . . ?
N7 C10 N8 C12 171.3(4) . . . . ?
N8 C9 N6 C7 118.0(5) . . . . ?
N8 C9 N6 C11 -82.1(6) . . . . ?
N8 C10 N7 C6 -160.6(4) . . . . ?
N8 C10 N7 C8 -7.2(5) . . . . ?
N8 C12 N11 C14 86.2(6) . . . . ?
N8 C12 N11 C16 -107.6(5) . . . . ?
N9 C11 N6 C7 -115.0(6) . . . . ?
N9 C11 N6 C9 87.7(6) . . . . ?
N9 C13 N10 C15 -2.0(6) . . . . ?
N9 C13 N10 C17 -180.0(5) . . . . ?
N9 C14 C15 N10 5.8(5) . . . . ?
N9 C14 C15 N12 -114.4(4) . . . . ?
N9 C14 N11 C12 -82.1(6) . . . . ?
N9 C14 N11 C16 110.4(5) . . . . ?
N10 C13 N9 C11 166.7(4) . . . . ?
N10 C13 N9 C14 6.3(6) . . . . ?
N10 C15 N12 C16 -118.0(5) . . . . ?
N10 C15 N12 C18 82.0(6) . . . . ?
N10 C17 N13 C19 110.6(6) . . . . ?
N10 C17 N13 C20 -88.9(6) . . . . ?
N11 C12 N8 C9 -86.1(6) . . . . ?
N11 C12 N8 C10 110.3(5) . . . . ?
N11 C14 C15 N10 125.2(4) . . . . ?
N11 C14 C15 N12 5.0(4) . . . . ?
N11 C14 N9 C11 81.1(6) . . . . ?
N11 C14 N9 C13 -118.5(5) . . . . ?
N11 C16 N12 C15 6.2(5) . . . . ?
N11 C16 N12 C18 166.7(4) . . . . ?
N12 C15 N10 C13 109.4(5) . . . . ?
N12 C15 N10 C17 -72.7(6) . . . . ?
N12 C16 N11 C12 -169.9(4) . . . . ?
N12 C16 N11 C14 -2.5(5) . . . . ?
N12 C18 N15 C20 83.0(6) . . . . ?
N12 C18 N15 C22 -111.3(6) . . . . ?
N13 C17 N10 C13 -102.3(6) . . . . ?
N13 C17 N10 C15 80.0(6) . . . . ?
N13 C19 N14 C21 -7.4(6) . . . . ?
N13 C19 N14 C23 -163.2(5) . . . . ?
N13 C20 C21 N14 -2.1(5) . . . . ?
N13 C20 C21 N16 -122.2(4) . . . . ?
N13 C20 N15 C18 -77.0(6) . . . . ?
N13 C20 N15 C22 115.9(5) . . . . ?
N14 C19 N13 C17 168.2(5) . . . . ?
N14 C19 N13 C20 5.9(6) . . . . ?
N14 C21 N16 C22 -112.3(5) . . . . ?
N14 C21 N16 C24 81.2(6) . . . . ?
N14 C23 N17 C25 114.3(5) . . . . ?
N14 C23 N17 C26 -79.9(6) . . . . ?
N15 C18 N12 C15 -90.7(6) . . . . ?
N15 C18 N12 C16 110.9(5) . . . . ?
N15 C20 C21 N14 117.9(4) . . . . ?
N15 C20 C21 N16 -2.2(5) . . . . ?
N15 C20 N13 C17 84.2(6) . . . . ?
N15 C20 N13 C19 -113.2(5) . . . . ?
N15 C22 N16 C21 3.0(5) . . . . ?
N15 C22 N16 C24 170.0(4) . . . . ?
N16 C21 N14 C19 118.1(5) . . . . ?
N16 C21 N14 C23 -86.2(6) . . . . ?
N16 C22 N15 C18 -171.5(4) . . . . ?
N16 C22 N15 C20 -4.7(5) . . . . ?
N16 C24 N19 C26 84.8(6) . . . . ?
N16 C24 N19 C28 -120.2(5) . . . . ?
N17 C23 N14 C19 -122.0(5) . . . . ?
N17 C23 N14 C21 84.8(6) . . . . ?
N17 C25 N18 C27 -2.6(5) . . . . ?
N17 C25 N18 C29 -158.5(4) . . . . ?
N17 C26 C27 N18 -1.6(4) . . . . ?
N17 C26 C27 N20 -120.7(4) . . . . ?
N17 C26 N19 C24 -88.4(6) . . . . ?
N17 C26 N19 C28 114.6(5) . . . . ?
N18 C25 N17 C23 168.5(4) . . . . ?
N18 C25 N17 C26 1.4(5) . . . . ?
N18 C27 N20 C28 -112.0(5) . . . . ?
N18 C27 N20 C30 87.8(5) . . . . ?
N18 C29 N21 C31 129.4(5) . . . . ?
N18 C29 N21 C32 -78.3(6) . . . . ?
N19 C24 N16 C21 -78.9(6) . . . . ?
N19 C24 N16 C22 115.6(5) . . . . ?
N19 C26 C27 N18 117.9(4) . . . . ?
N19 C26 C27 N20 -1.1(4) . . . . ?
N19 C26 N17 C23 81.7(6) . . . . ?
N19 C26 N17 C25 -111.1(5) . . . . ?
N19 C28 N20 C27 2.5(5) . . . . ?
N19 C28 N20 C30 162.5(4) . . . . ?
N20 C27 N18 C25 114.4(5) . . . . ?
N20 C27 N18 C29 -89.7(5) . . . . ?
N20 C28 N19 C24 -160.6(4) . . . . ?
N20 C28 N19 C26 -3.3(6) . . . . ?
N20 C30 N23 C32 83.6(6) . . . . ?
N20 C30 N23 C34 -128.2(5) . . . . ?
N21 C29 N18 C25 -124.5(5) . . . . ?
N21 C29 N18 C27 81.8(5) . . . . ?
N21 C31 N22 C33 -8.1(6) . . . . ?
N21 C31 N22 C35 -173.5(4) . . . . ?
N21 C32 C33 N22 1.2(5) . . . . ?
N21 C32 C33 N24 -119.1(4) . . . . ?
N21 C32 N23 C30 -92.3(5) . . . . ?
N21 C32 N23 C34 117.0(4) . . . . ?
N22 C31 N21 C29 163.4(4) . . . . ?
N22 C31 N21 C32 8.9(5) . . . . ?
N22 C33 N24 C34 -117.1(5) . . . . ?
N22 C33 N24 C36 85.5(6) . . . . ?
N22 C35 N25 C37 110.1(5) . . . . ?
N22 C35 N25 C38 -88.7(6) . . . . ?
N23 C30 N20 C27 -80.3(6) . . . . ?
N23 C30 N20 C28 121.4(5) . . . . ?
N23 C32 C33 N22 120.5(4) . . . . ?
N23 C32 C33 N24 0.1(5) . . . . ?
N23 C32 N21 C29 86.9(5) . . . . ?
N23 C32 N21 C31 -118.3(4) . . . . ?
N23 C34 N24 C33 9.2(5) . . . . ?
N23 C34 N24 C36 167.1(4) . . . . ?
N24 C33 N22 C31 115.4(5) . . . . ?
N24 C33 N22 C35 -78.9(6) . . . . ?
N24 C34 N23 C30 -159.9(5) . . . . ?
N24 C34 N23 C32 -9.0(5) . . . . ?
N24 C36 N27 C38 82.2(7) . . . . ?
N24 C36 N27 C40 -111.7(6) . . . . ?
N25 C35 N22 C31 -114.0(5) . . . . ?
N25 C35 N22 C33 81.8(6) . . . . ?
N25 C37 N26 C39 -5.1(5) . . . . ?
N25 C37 N26 C41 -167.3(4) . . . . ?
N25 C38 C39 N26 -0.8(5) . . . . ?
N25 C38 C39 N28 -121.0(4) . . . . ?
N25 C38 N27 C36 -78.5(6) . . . . ?
N25 C38 N27 C40 114.3(5) . . . . ?
N26 C37 N25 C35 167.4(4) . . . . ?
N26 C37 N25 C38 4.5(5) . . . . ?
N26 C39 N28 C40 -112.0(5) . . . . ?
N26 C39 N28 C42 76.8(6) . . . . ?
N26 C41 N29 C43 106.9(5) . . . . ?
N26 C41 N29 C44 -84.8(6) . . . . ?
N27 C36 N24 C33 -87.7(6) . . . . ?
N27 C36 N24 C34 116.7(5) . . . . ?
N27 C38 C39 N26 117.8(4) . . . . ?
N27 C38 C39 N28 -2.4(5) . . . . ?
N27 C38 N25 C35 84.4(5) . . . . ?
N27 C38 N25 C37 -113.0(5) . . . . ?
N27 C40 N28 C39 2.4(6) . . . . ?
N27 C40 N28 C42 173.6(4) . . . . ?
N28 C39 N26 C37 115.0(5) . . . . ?
N28 C39 N26 C41 -83.1(6) . . . . ?
N28 C40 N27 C36 -171.5(5) . . . . ?
N28 C40 N27 C38 -4.2(6) . . . . ?
N28 C42 N31 C44 87.4(6) . . . . ?
N28 C42 N31 C46 -109.4(6) . . . . ?
N29 C41 N26 C37 -108.9(5) . . . . ?
N29 C41 N26 C39 90.6(6) . . . . ?
N29 C43 N30 C45 -4.9(5) . . . . ?
N29 C43 N30 C47 -165.0(4) . . . . ?
N29 C44 C45 N30 -0.9(4) . . . . ?
N29 C44 C45 N32 -119.6(4) . . . . ?
N29 C44 N31 C42 -81.3(6) . . . . ?
N29 C44 N31 C46 114.4(5) . . . . ?
N30 C43 N29 C41 173.5(4) . . . . ?
N30 C43 N29 C44 4.3(5) . . . . ?
N30 C45 N32 C46 -115.2(5) . . . . ?
N30 C45 N32 C48 84.4(6) . . . . ?
N30 C47 N1 C1 117.8(5) . . . . ?
N30 C47 N1 C2 -79.0(5) . . . . ?
N31 C42 N28 C39 -82.2(6) . . . . ?
N31 C42 N28 C40 107.3(6) . . . . ?
N31 C44 C45 N30 118.9(4) . . . . ?
N31 C44 C45 N32 0.2(5) . . . . ?
N31 C44 N29 C41 77.7(6) . . . . ?
N31 C44 N29 C43 -113.0(5) . . . . ?
N31 C46 N32 C45 6.5(6) . . . . ?
N31 C46 N32 C48 167.4(4) . . . . ?
N32 C45 N30 C43 114.4(4) . . . . ?
N32 C45 N30 C47 -86.0(5) . . . . ?
N32 C46 N31 C42 -171.2(4) . . . . ?
N32 C46 N31 C44 -6.4(6) . . . . ?
N32 C48 N3 C2 84.5(5) . . . . ?
N32 C48 N3 C4 -121.0(5) . . . . ?
N34 C60 C61 C62 -8.1(9) . . . . ?
N34 C60 C61 C66 173.3(5) . . . . ?
N35 C70 C71 C67 2.1(12) . . . . ?
N35 C72 C73 C74 -62.5(8) . . . . ?
N36 C75 C76 C77 -1.6(9) . . . . ?
N38 C87 C88 C89 -128.2(5) . . . . ?
N38 C87 C88 C97 50.9(6) . . . . ?
O1 C1 N1 C2 -178.0(4) . . . . ?
O1 C1 N1 C47 -13.3(7) . . . . ?
O1 C1 N2 C3 177.0(4) . . . . ?
O1 C1 N2 C5 19.3(7) . . . . ?
O2 C4 N3 C2 175.8(4) . . . . ?
O2 C4 N3 C48 19.3(7) . . . . ?
O2 C4 N4 C3 -176.7(4) . . . . ?
O2 C4 N4 C6 -19.8(7) . . . . ?
O3 C7 N5 C5 -20.3(7) . . . . ?
O3 C7 N5 C8 -172.8(4) . . . . ?
O3 C7 N6 C9 172.5(5) . . . . ?
O3 C7 N6 C11 13.3(9) . . . . ?
O4 C10 N7 C6 20.4(7) . . . . ?
O4 C10 N7 C8 173.8(4) . . . . ?
O4 C10 N8 C9 -174.9(4) . . . . ?
O4 C10 N8 C12 -9.7(7) . . . . ?
O5 C13 N9 C11 -11.6(8) . . . . ?
O5 C13 N9 C14 -172.0(5) . . . . ?
O5 C13 N10 C15 176.4(5) . . . . ?
O5 C13 N10 C17 -1.6(8) . . . . ?
O6 C16 N11 C12 9.1(7) . . . . ?
O6 C16 N11 C14 176.5(4) . . . . ?
O6 C16 N12 C15 -172.7(5) . . . . ?
O6 C16 N12 C18 -12.2(8) . . . . ?
O7 C19 N13 C17 -10.7(8) . . . . ?
O7 C19 N13 C20 -173.0(5) . . . . ?
O7 C19 N14 C21 171.5(5) . . . . ?
O7 C19 N14 C23 15.7(8) . . . . ?
O8 C22 N15 C18 7.2(8) . . . . ?
O8 C22 N15 C20 174.0(5) . . . . ?
O8 C22 N16 C21 -175.7(5) . . . . ?
O8 C22 N16 C24 -8.6(8) . . . . ?
O9 C25 N17 C23 -11.3(8) . . . . ?
O9 C25 N17 C26 -178.5(4) . . . . ?
O9 C25 N18 C27 177.3(4) . . . . ?
O9 C25 N18 C29 21.3(7) . . . . ?
O10 C28 N19 C24 20.4(7) . . . . ?
O10 C28 N19 C26 177.7(4) . . . . ?
O10 C28 N20 C27 -178.5(4) . . . . ?
O10 C28 N20 C30 -18.5(8) . . . . ?
O11 C31 N21 C29 -17.0(7) . . . . ?
O11 C31 N21 C32 -171.6(4) . . . . ?
O11 C31 N22 C33 172.4(5) . . . . ?
O11 C31 N22 C35 6.9(8) . . . . ?
O12 C34 N23 C30 21.0(7) . . . . ?
O12 C34 N23 C32 171.9(4) . . . . ?
O12 C34 N24 C33 -171.8(5) . . . . ?
O12 C34 N24 C36 -13.9(7) . . . . ?
O13 C37 N25 C35 -12.5(7) . . . . ?
O13 C37 N25 C38 -175.4(5) . . . . ?
O13 C37 N26 C39 174.8(4) . . . . ?
O13 C37 N26 C41 12.5(7) . . . . ?
O14 C40 N27 C36 7.5(9) . . . . ?
O14 C40 N27 C38 174.8(5) . . . . ?
O14 C40 N28 C39 -176.6(5) . . . . ?
O14 C40 N28 C42 -5.3(8) . . . . ?
O15 C43 N29 C41 -4.6(8) . . . . ?
O15 C43 N29 C44 -173.8(5) . . . . ?
O15 C43 N30 C45 173.2(4) . . . . ?
O15 C43 N30 C47 13.1(7) . . . . ?
O16 C46 N31 C42 9.6(8) . . . . ?
O16 C46 N31 C44 174.3(5) . . . . ?
O16 C46 N32 C45 -174.2(5) . . . . ?
O16 C46 N32 C48 -13.3(8) . . . . ?
O17 C59 N33 N34 -1.7(9) . . . . ?
O18 C87 C88 C89 54.0(7) . . . . ?
O18 C87 C88 C97 -126.9(5) . . . . ?
O18 C87 N38 N37 -4.2(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.092 0.099 -0.011 48.3 20.2 ?
2 0.148 0.158 0.622 43.5 13.8 ?
3 0.040 0.349 0.876 31.1 10.8 ?
4 0.092 0.599 0.511 48.3 20.2 ?
5 -0.148 0.658 0.878 43.5 13.8 ?
6 -0.040 0.849 0.624 31.1 10.8 ?
7 0.352 0.842 0.122 43.5 13.8 ?
8 0.408 0.401 0.011 48.3 20.2 ?
9 0.460 0.651 0.376 31.1 10.8 ?
10 0.540 0.151 0.124 31.1 10.8 ?
11 0.592 0.901 0.489 48.3 20.2 ?
12 0.648 0.342 0.378 43.5 13.8 ?
