#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:25:27 +0100 (Fri 05 de Mar de 2021) $
#$Revision: 262518 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/77/7127783.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_7127783
loop_
_publ_author_name
'Xu, Kui'
'Zhang, Xiaoshuai'
'Liu, Guopeng'
'Ma, Wanzun'
'Yin, Yu'
'Yin, Ying'
'Chen, Xi'
'Zhao, Xinyun'
'Sessler, Jonathan L.'
'Zhang, Zhan'
_publ_section_title
;
 Pyridazine-bridged expanded rosarin and semi-rosarinogen.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1486
_journal_page_last               1489
_journal_paper_doi               10.1039/d0cc07433k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '3(C H Cl3), C81 H84 N12'
_chemical_formula_sum            'C84 H87 Cl9 N12'
_chemical_formula_weight         1583.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc265fys
_audit_creation_date             2020-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8725(2)
_cell_length_b                   16.7463(3)
_cell_length_c                   42.5496(8)
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      3.630
_cell_volume                     8428.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            89206
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.949
_diffrn_reflns_theta_min         3.299
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2) '
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15960
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0768
_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)+(0.1171P)²+13.8389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12997
_reflns_number_total             15960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07433k2.cif
_cod_data_source_block           mjl18339_0m_pl
_cod_depositor_comments          'Adding full bibliography for 7127783.cif.'
_cod_database_code               7127783
_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   0.960
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3 = N12-H12 = N7-H7
 0.86 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B), C42(H42A,H42B), C44(H44A,H44B), C50(H50A,
 H50B), C52(H52A,H52B), C62(H62A,H62B), C64(H64A,H64B), C70(H70A,H70B),
 C72(H72A,H72B), C82(H82A,H82B), C84(H84A,H84B)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C46(H46), C47(H47), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C66(H66),
  C67(H67), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C43(H43A,H43B,H43C), C45(H45A,H45B,
 H45C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C83(H83A,H83B,H83C),
 C85(H85A,H85B,H85C)
;
_smtbx_masks_special_details
;
Every molecule of compound (I) was distributed with 
another 0.6 chloroform molecule according to the 
residual electron density of ~148 e per unit 
cell and our crystallization condition. Then, 
the pratical formula should 
be (C₈₁H₈₄N₁₂).3.6(C H Cl₃).
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.1293(5) 0.1707(3) 0.36574(14) 0.0821(16) Uani 1 1 d . . . . .
H1 H 0.1136 0.1776 0.3883 0.098 Uiso 1 1 calc R . . . .
Cl1 Cl 0.21867(13) 0.24834(9) 0.35589(3) 0.0846(4) Uani 1 1 d . . . . .
Cl2 Cl -0.00031(12) 0.17412(9) 0.34252(4) 0.0891(5) Uani 1 1 d . . . . .
Cl3 Cl 0.19258(19) 0.08031(11) 0.36210(9) 0.1918(16) Uani 1 1 d . U . . .
C2 C 0.6547(3) 0.5381(3) 0.59656(9) 0.0502(9) Uani 1 1 d . . . . .
H2 H 0.7303 0.5523 0.6072 0.060 Uiso 1 1 calc R . . . .
Cl4 Cl 0.65779(13) 0.55656(9) 0.55643(3) 0.0806(4) Uani 1 1 d . . . . .
Cl5 Cl 0.62799(14) 0.43952(10) 0.60489(5) 0.1061(6) Uani 1 1 d . . . . .
Cl6 Cl 0.55386(15) 0.60138(11) 0.61109(5) 0.1111(6) Uani 1 1 d . . . . .
C4 C 0.3701(4) 0.8776(3) 0.40991(14) 0.0773(15) Uani 1 1 d . . . . .
H4 H 0.4489 0.8681 0.4194 0.093 Uiso 1 1 calc R . . . .
Cl10 Cl 0.37839(14) 0.91979(9) 0.37360(4) 0.0875(4) Uani 1 1 d . . . . .
Cl11 Cl 0.30047(17) 0.78524(9) 0.40722(5) 0.1116(6) Uani 1 1 d . . . . .
Cl12 Cl 0.3049(2) 0.94175(13) 0.43464(5) 0.1316(8) Uani 1 1 d . U . . .
C5 C -0.0193(2) 0.37295(19) 0.38713(7) 0.0292(6) Uani 1 1 d . . . . .
C6 C -0.0425(2) 0.34809(19) 0.41887(7) 0.0306(6) Uani 1 1 d . . . . .
C7 C 0.0017(2) 0.32995(19) 0.47056(7) 0.0306(6) Uani 1 1 d . . . . .
C8 C 0.0753(2) 0.32940(18) 0.49924(7) 0.0280(6) Uani 1 1 d . . . . .
C9 C 0.1897(2) 0.31323(17) 0.49961(6) 0.0267(6) Uani 1 1 d . . . . .
C10 C 0.3408(2) 0.25897(17) 0.48365(7) 0.0263(6) Uani 1 1 d . . . . .
C11 C 0.4085(2) 0.20758(17) 0.46451(7) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.5269(2) 0.10158(17) 0.43370(7) 0.0274(6) Uani 1 1 d . . . . .
C13 C 0.5965(2) 0.04138(17) 0.41958(7) 0.0280(6) Uani 1 1 d . . . . .
C14 C 0.6939(2) -0.01363(16) 0.38240(7) 0.0265(6) Uani 1 1 d . . . . .
C15 C 0.7478(2) -0.01399(16) 0.35363(6) 0.0245(6) Uani 1 1 d . . . . .
C16 C 0.7375(2) 0.04644(16) 0.33116(6) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.6906(2) 0.16624(16) 0.31382(6) 0.0213(5) Uani 1 1 d . . . . .
C18 C 0.6382(2) 0.24566(15) 0.31319(6) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.5568(2) 0.39514(16) 0.30952(6) 0.0207(5) Uani 1 1 d . . . . .
C20 C 0.5168(2) 0.47802(16) 0.30592(6) 0.0211(5) Uani 1 1 d . . . . .
C21 C 0.3987(2) 0.57316(15) 0.29171(6) 0.0211(5) Uani 1 1 d . . . . .
C22 C 0.2957(2) 0.60279(15) 0.28021(6) 0.0219(5) Uani 1 1 d . . . . .
C23 C 0.1939(2) 0.55516(16) 0.28143(6) 0.0216(5) Uani 1 1 d . . . . .
C24 C 0.0743(2) 0.47513(16) 0.30477(6) 0.0217(5) Uani 1 1 d . . . . .
C25 C 0.0377(2) 0.43357(17) 0.33196(6) 0.0240(6) Uani 1 1 d . . . . .
C26 C -0.0652(2) 0.3924(2) 0.33218(7) 0.0319(7) Uani 1 1 d . . . . .
H26 H -0.1136 0.3858 0.3134 0.038 Uiso 1 1 calc R . . . .
C27 C -0.0936(3) 0.3621(2) 0.36030(7) 0.0343(7) Uani 1 1 d . . . . .
H27 H -0.1627 0.3341 0.3615 0.041 Uiso 1 1 calc R . . . .
C28 C 0.0218(2) 0.49551(16) 0.27507(6) 0.0226(5) Uani 1 1 d . . . . .
C29 C 0.0967(2) 0.54687(16) 0.26068(6) 0.0241(6) Uani 1 1 d . . . . .
C30 C 0.0783(3) 0.5810(2) 0.22794(7) 0.0346(7) Uani 1 1 d . . . . .
H30A H -0.0038 0.5888 0.2226 0.042 Uiso 1 1 calc R . . . .
H30B H 0.1152 0.6339 0.2276 0.042 Uiso 1 1 calc R . . . .
C31 C 0.1239(8) 0.5287(4) 0.20337(11) 0.123(3) Uani 1 1 d . . . . .
H31A H 0.1134 0.5551 0.1828 0.184 Uiso 1 1 calc GR . . . .
H31B H 0.0834 0.4776 0.2024 0.184 Uiso 1 1 calc GR . . . .
H31C H 0.2046 0.5191 0.2089 0.184 Uiso 1 1 calc GR . . . .
C32 C -0.0915(2) 0.46939(18) 0.26043(7) 0.0273(6) Uani 1 1 d . . . . .
H32A H -0.1184 0.5087 0.2441 0.033 Uiso 1 1 calc R . . . .
H32B H -0.1459 0.4695 0.2768 0.033 Uiso 1 1 calc R . . . .
C33 C -0.0913(3) 0.3868(2) 0.24547(10) 0.0483(9) Uani 1 1 d . . . . .
H33A H -0.0384 0.3861 0.2290 0.072 Uiso 1 1 calc GR . . . .
H33B H -0.1674 0.3739 0.2362 0.072 Uiso 1 1 calc GR . . . .
H33C H -0.0677 0.3471 0.2616 0.072 Uiso 1 1 calc GR . . . .
C34 C 0.2786(2) 0.68455(16) 0.26726(7) 0.0258(6) Uani 1 1 d . . . . .
C35 C 0.3418(3) 0.71330(19) 0.24357(8) 0.0357(7) Uani 1 1 d . . . . .
H35 H 0.3990 0.6811 0.2357 0.043 Uiso 1 1 calc R . . . .
C36 C 0.3204(3) 0.7901(2) 0.23149(9) 0.0485(9) Uani 1 1 d . . . . .
H36 H 0.3614 0.8091 0.2148 0.058 Uiso 1 1 calc R . . . .
C37 C 0.2413(4) 0.8379(2) 0.24341(11) 0.0575(12) Uani 1 1 d . . . . .
H37 H 0.2297 0.8907 0.2356 0.069 Uiso 1 1 calc R . . . .
C38 C 0.1783(4) 0.8100(2) 0.26676(12) 0.0576(11) Uani 1 1 d . . . . .
H38 H 0.1233 0.8435 0.2750 0.069 Uiso 1 1 calc R . . . .
C39 C 0.1952(3) 0.73302(19) 0.27833(9) 0.0398(8) Uani 1 1 d . . . . .
H39 H 0.1495 0.7133 0.2939 0.048 Uiso 1 1 calc R . . . .
C40 C 0.5068(2) 0.61194(16) 0.30122(6) 0.0227(5) Uani 1 1 d . . . . .
C41 C 0.5808(2) 0.55225(16) 0.31023(6) 0.0221(5) Uani 1 1 d . . . . .
C42 C 0.7000(2) 0.55960(18) 0.32515(8) 0.0302(6) Uani 1 1 d . . . . .
H42A H 0.7308 0.6123 0.3197 0.036 Uiso 1 1 calc R . . . .
H42B H 0.7474 0.5179 0.3164 0.036 Uiso 1 1 calc R . . . .
C43 C 0.7066(4) 0.5510(3) 0.36069(10) 0.0596(11) Uani 1 1 d . . . . .
H43A H 0.6775 0.4985 0.3662 0.089 Uiso 1 1 calc GR . . . .
H43B H 0.6610 0.5929 0.3696 0.089 Uiso 1 1 calc GR . . . .
H43C H 0.7854 0.5562 0.3693 0.089 Uiso 1 1 calc GR . . . .
C44 C 0.5289(3) 0.70002(17) 0.30506(8) 0.0320(7) Uani 1 1 d . . . . .
H44A H 0.5041 0.7277 0.2851 0.038 Uiso 1 1 calc R . . . .
H44B H 0.6112 0.7090 0.3094 0.038 Uiso 1 1 calc R . . . .
C45 C 0.4673(3) 0.7356(2) 0.33170(10) 0.0539(10) Uani 1 1 d . . . . .
H45A H 0.3856 0.7287 0.3270 0.081 Uiso 1 1 calc GR . . . .
H45B H 0.4850 0.7926 0.3337 0.081 Uiso 1 1 calc GR . . . .
H45C H 0.4917 0.7083 0.3515 0.081 Uiso 1 1 calc GR . . . .
C46 C 0.4832(2) 0.33311(16) 0.31656(7) 0.0244(6) Uani 1 1 d . . . . .
H46 H 0.4062 0.3437 0.3195 0.029 Uiso 1 1 calc R . . . .
C47 C 0.5252(2) 0.25741(16) 0.31899(7) 0.0241(6) Uani 1 1 d . . . . .
H47 H 0.4791 0.2140 0.3245 0.029 Uiso 1 1 calc R . . . .
C48 C 0.7624(2) 0.13301(17) 0.29137(6) 0.0243(6) Uani 1 1 d . . . . .
C49 C 0.7911(2) 0.05717(16) 0.30193(6) 0.0243(6) Uani 1 1 d . . . . .
C50 C 0.8579(3) -0.00114(18) 0.28384(7) 0.0300(6) Uani 1 1 d . . . . .
H50A H 0.8271 -0.0008 0.2615 0.036 Uiso 1 1 calc R . . . .
H50B H 0.8469 -0.0555 0.2922 0.036 Uiso 1 1 calc R . . . .
C51 C 0.9837(3) 0.0159(2) 0.28525(9) 0.0422(8) Uani 1 1 d . . . . .
H51A H 1.0198 -0.0220 0.2717 0.063 Uiso 1 1 calc GR . . . .
H51B H 1.0168 0.0102 0.3070 0.063 Uiso 1 1 calc GR . . . .
H51C H 0.9959 0.0704 0.2779 0.063 Uiso 1 1 calc GR . . . .
C52 C 0.7925(3) 0.17308(19) 0.26188(8) 0.0376(7) Uani 1 1 d . . . . .
H52A H 0.8408 0.1366 0.2506 0.045 Uiso 1 1 calc R . . . .
H52B H 0.8375 0.2215 0.2677 0.045 Uiso 1 1 calc R . . . .
C53 C 0.6914(4) 0.1969(2) 0.23972(8) 0.0498(9) Uani 1 1 d . . . . .
H53A H 0.7174 0.2246 0.2214 0.075 Uiso 1 1 calc GR . . . .
H53B H 0.6424 0.2326 0.2507 0.075 Uiso 1 1 calc GR . . . .
H53C H 0.6489 0.1490 0.2327 0.075 Uiso 1 1 calc GR . . . .
C54 C 0.8314(3) -0.07936(18) 0.34967(7) 0.0285(6) Uani 1 1 d . . . . .
C55 C 0.9444(3) -0.0650(2) 0.35833(9) 0.0416(8) Uani 1 1 d . . . . .
H55 H 0.9675 -0.0139 0.3662 0.050 Uiso 1 1 calc R . . . .
C56 C 1.0249(4) -0.1247(3) 0.35560(11) 0.0604(12) Uani 1 1 d . . . . .
H56 H 1.1026 -0.1144 0.3615 0.072 Uiso 1 1 calc R . . . .
C57 C 0.9913(5) -0.1982(3) 0.34438(10) 0.0671(14) Uani 1 1 d . . . . .
H57 H 1.0459 -0.2389 0.3424 0.081 Uiso 1 1 calc R . . . .
C58 C 0.8799(5) -0.2132(2) 0.33604(9) 0.0655(14) Uani 1 1 d . . . . .
H58 H 0.8573 -0.2648 0.3287 0.079 Uiso 1 1 calc R . . . .
C59 C 0.7991(4) -0.1541(2) 0.33816(8) 0.0462(9) Uani 1 1 d . . . . .
H59 H 0.7219 -0.1648 0.3318 0.055 Uiso 1 1 calc R . . . .
C60 C 0.7036(3) -0.06483(17) 0.40929(7) 0.0289(6) Uani 1 1 d . . . . .
C61 C 0.6423(3) -0.02970(18) 0.43238(7) 0.0307(6) Uani 1 1 d . . . . .
C62 C 0.6292(3) -0.0624(2) 0.46471(8) 0.0387(8) Uani 1 1 d . . . . .
H62A H 0.6237 -0.1213 0.4634 0.046 Uiso 1 1 calc R . . . .
H62B H 0.5576 -0.0422 0.4720 0.046 Uiso 1 1 calc R . . . .
C63 C 0.7255(4) -0.0403(3) 0.48869(9) 0.0552(10) Uani 1 1 d . . . . .
H63A H 0.7965 -0.0615 0.4819 0.083 Uiso 1 1 calc GR . . . .
H63B H 0.7118 -0.0630 0.5092 0.083 Uiso 1 1 calc GR . . . .
H63C H 0.7306 0.0180 0.4904 0.083 Uiso 1 1 calc GR . . . .
C64 C 0.7610(3) -0.14437(18) 0.41365(7) 0.0353(7) Uani 1 1 d . . . . .
H64A H 0.7864 -0.1517 0.4362 0.042 Uiso 1 1 calc R . . . .
H64B H 0.8288 -0.1451 0.4016 0.042 Uiso 1 1 calc R . . . .
C65 C 0.6836(4) -0.2134(2) 0.40271(11) 0.0550(10) Uani 1 1 d . . . . .
H65A H 0.6526 -0.2039 0.3809 0.083 Uiso 1 1 calc GR . . . .
H65B H 0.6216 -0.2173 0.4164 0.083 Uiso 1 1 calc GR . . . .
H65C H 0.7268 -0.2633 0.4037 0.083 Uiso 1 1 calc GR . . . .
C66 C 0.4431(3) 0.14466(19) 0.41628(7) 0.0322(7) Uani 1 1 d . . . . .
H66 H 0.4286 0.1368 0.3942 0.039 Uiso 1 1 calc R . . . .
C67 C 0.3821(3) 0.19885(19) 0.43196(7) 0.0323(7) Uani 1 1 d . . . . .
H67 H 0.3237 0.2295 0.4211 0.039 Uiso 1 1 calc R . . . .
C68 C 0.3769(2) 0.29830(18) 0.51336(7) 0.0286(6) Uani 1 1 d . . . . .
C69 C 0.2814(3) 0.33240(17) 0.52325(7) 0.0280(6) Uani 1 1 d . . . . .
C70 C 0.2795(3) 0.3917(2) 0.55004(8) 0.0359(7) Uani 1 1 d . . . . .
H70A H 0.3498 0.3861 0.5641 0.043 Uiso 1 1 calc R . . . .
H70B H 0.2150 0.3793 0.5625 0.043 Uiso 1 1 calc R . . . .
C71 C 0.2691(4) 0.4770(2) 0.53824(11) 0.0568(10) Uani 1 1 d . . . . .
H71A H 0.1996 0.4827 0.5243 0.085 Uiso 1 1 calc GR . . . .
H71B H 0.3344 0.4901 0.5266 0.085 Uiso 1 1 calc GR . . . .
H71C H 0.2666 0.5133 0.5562 0.085 Uiso 1 1 calc GR . . . .
C72 C 0.4963(3) 0.3074(2) 0.52758(8) 0.0420(8) Uani 1 1 d . . . . .
H72A H 0.4961 0.3154 0.5506 0.050 Uiso 1 1 calc R . . . .
H72B H 0.5389 0.2579 0.5240 0.050 Uiso 1 1 calc R . . . .
C73 C 0.5535(4) 0.3765(3) 0.51353(14) 0.0707(13) Uani 1 1 d . . . . .
H73A H 0.5494 0.3703 0.4906 0.106 Uiso 1 1 calc GR . . . .
H73B H 0.6328 0.3783 0.5220 0.106 Uiso 1 1 calc GR . . . .
H73C H 0.5157 0.4261 0.5188 0.106 Uiso 1 1 calc GR . . . .
C74 C 0.0256(2) 0.34727(19) 0.52915(7) 0.0294(6) Uani 1 1 d . . . . .
C75 C 0.0343(3) 0.2917(2) 0.55335(8) 0.0447(9) Uani 1 1 d . . . . .
H75 H 0.0702 0.2420 0.5503 0.054 Uiso 1 1 calc R . . . .
C76 C -0.0082(4) 0.3075(3) 0.58176(9) 0.0641(13) Uani 1 1 d . . . . .
H76 H -0.0016 0.2685 0.5980 0.077 Uiso 1 1 calc R . . . .
C77 C -0.0597(4) 0.3787(3) 0.58684(9) 0.0646(12) Uani 1 1 d . . . . .
H77 H -0.0886 0.3893 0.6066 0.078 Uiso 1 1 calc R . . . .
C78 C -0.0693(4) 0.4340(3) 0.56357(11) 0.0587(11) Uani 1 1 d . . . . .
H78 H -0.1044 0.4838 0.5672 0.070 Uiso 1 1 calc R . . . .
C79 C -0.0284(3) 0.4190(2) 0.53442(9) 0.0441(8) Uani 1 1 d . . . . .
H79 H -0.0376 0.4578 0.5181 0.053 Uiso 1 1 calc R . . . .
C80 C -0.1158(3) 0.3200(2) 0.46488(8) 0.0361(7) Uani 1 1 d . . . . .
C81 C -0.1436(3) 0.3316(2) 0.43227(8) 0.0345(7) Uani 1 1 d . . . . .
C82 C -0.2607(3) 0.3286(2) 0.41573(8) 0.0411(8) Uani 1 1 d . . . . .
H82A H -0.3159 0.3441 0.4308 0.049 Uiso 1 1 calc R . . . .
H82B H -0.2660 0.3682 0.3984 0.049 Uiso 1 1 calc R . . . .
C83 C -0.2922(4) 0.2480(3) 0.40242(10) 0.0563(10) Uani 1 1 d . . . . .
H83A H -0.2391 0.2327 0.3870 0.084 Uiso 1 1 calc GR . . . .
H83B H -0.3690 0.2499 0.3920 0.084 Uiso 1 1 calc GR . . . .
H83C H -0.2889 0.2086 0.4195 0.084 Uiso 1 1 calc GR . . . .
C84 C -0.1982(3) 0.2940(3) 0.48798(9) 0.0498(9) Uani 1 1 d . . . . .
H84A H -0.1843 0.3255 0.5076 0.060 Uiso 1 1 calc R . . . .
H84B H -0.2760 0.3057 0.4789 0.060 Uiso 1 1 calc R . . . .
C85 C -0.1892(4) 0.2064(3) 0.49596(11) 0.0676(13) Uani 1 1 d . . . . .
H85A H -0.2085 0.1747 0.4769 0.101 Uiso 1 1 calc GR . . . .
H85B H -0.2416 0.1935 0.5118 0.101 Uiso 1 1 calc GR . . . .
H85C H -0.1118 0.1941 0.5044 0.101 Uiso 1 1 calc GR . . . .
N1 N 0.1096(2) 0.43757(16) 0.35805(6) 0.0301(5) Uani 1 1 d . . . . .
N2 N 0.0821(2) 0.40723(17) 0.38528(6) 0.0319(6) Uani 1 1 d . . . . .
N3 N 0.0423(2) 0.34685(16) 0.44220(6) 0.0276(5) Uani 1 1 d D . . . .
H3 H 0.1127(10) 0.3481(18) 0.4403(7) 0.020(7) Uiso 1 1 d D . . . .
N4 N 0.2331(2) 0.27007(15) 0.47495(5) 0.0278(5) Uani 1 1 d . . . . .
N5 N 0.4920(2) 0.16653(16) 0.48009(6) 0.0319(6) Uani 1 1 d . . . . .
N6 N 0.5512(2) 0.11320(16) 0.46478(6) 0.0326(6) Uani 1 1 d . . . . .
N7 N 0.6253(2) 0.04891(14) 0.38976(6) 0.0270(5) Uani 1 1 d D . . . .
H7 H 0.610(3) 0.0893(17) 0.3776(8) 0.053(12) Uiso 1 1 d D . . . .
N8 N 0.67315(19) 0.11509(13) 0.33656(5) 0.0230(5) Uani 1 1 d . . . . .
N9 N 0.70568(19) 0.30608(14) 0.30630(6) 0.0251(5) Uani 1 1 d . . . . .
N10 N 0.66530(19) 0.38131(13) 0.30495(6) 0.0252(5) Uani 1 1 d . . . . .
N11 N 0.40987(18) 0.48999(13) 0.29616(5) 0.0220(5) Uani 1 1 d . . . . .
N12 N 0.17813(18) 0.51054(14) 0.30747(5) 0.0219(5) Uani 1 1 d D . . . .
H12 H 0.223(2) 0.506(2) 0.3241(5) 0.036(10) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 '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
Cl1 C1 Cl2 111.1(3) . . ?
Cl3 C1 Cl1 110.9(4) . . ?
Cl3 C1 Cl2 110.5(3) . . ?
Cl4 C2 Cl6 108.1(2) . . ?
Cl5 C2 Cl4 113.1(2) . . ?
Cl5 C2 Cl6 111.4(2) . . ?
Cl10 C4 Cl11 111.6(3) . . ?
Cl10 C4 Cl12 110.9(3) . . ?
Cl12 C4 Cl11 110.8(3) . . ?
C27 C5 C6 124.3(3) . . ?
N2 C5 C6 114.6(3) . . ?
N2 C5 C27 121.0(3) . . ?
C81 C6 C5 131.9(3) . . ?
N3 C6 C5 119.7(3) . . ?
N3 C6 C81 108.0(3) . . ?
C80 C7 C8 131.9(3) . . ?
N3 C7 C8 121.1(3) . . ?
N3 C7 C80 107.0(3) . . ?
C7 C8 C74 118.1(3) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 C74 119.5(3) . . ?
C8 C9 C69 129.9(3) . . ?
C8 C9 N4 120.9(3) . . ?
N4 C9 C69 109.2(2) . . ?
C68 C10 C11 127.7(3) . . ?
N4 C10 C11 119.4(3) . . ?
N4 C10 C68 112.8(2) . . ?
C67 C11 C10 121.4(3) . . ?
N5 C11 C10 116.4(3) . . ?
N5 C11 C67 122.1(3) . . ?
C66 C12 C13 122.8(3) . . ?
N6 C12 C13 115.0(3) . . ?
N6 C12 C66 122.2(3) . . ?
C61 C13 C12 129.8(3) . . ?
N7 C13 C12 121.3(3) . . ?
N7 C13 C61 108.9(3) . . ?
C60 C14 C15 132.3(3) . . ?
N7 C14 C15 121.0(2) . . ?
N7 C14 C60 106.4(2) . . ?
C14 C15 C54 116.7(2) . . ?
C16 C15 C14 124.5(2) . . ?
C16 C15 C54 118.4(2) . . ?
C15 C16 C49 131.2(2) . . ?
C15 C16 N8 119.9(2) . . ?
N8 C16 C49 108.7(2) . . ?
C48 C17 C18 127.6(2) . . ?
N8 C17 C18 120.6(2) . . ?
N8 C17 C48 111.9(2) . . ?
C47 C18 C17 122.4(2) . . ?
N9 C18 C17 115.4(2) . . ?
N9 C18 C47 122.2(2) . . ?
C46 C19 C20 121.3(2) . . ?
N10 C19 C20 117.0(2) . . ?
N10 C19 C46 121.7(2) . . ?
C41 C20 C19 129.1(2) . . ?
N11 C20 C19 118.1(2) . . ?
N11 C20 C41 112.8(2) . . ?
C22 C21 C40 132.3(2) . . ?
C22 C21 N11 118.4(2) . . ?
N11 C21 C40 109.3(2) . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 C34 123.8(2) . . ?
C23 C22 C34 115.6(2) . . ?
C29 C23 C22 132.5(2) . . ?
N12 C23 C22 120.2(2) . . ?
N12 C23 C29 107.2(2) . . ?
C28 C24 C25 134.1(2) . . ?
N12 C24 C25 118.2(2) . . ?
N12 C24 C28 107.4(2) . . ?
C26 C25 C24 124.2(2) . . ?
N1 C25 C24 115.1(2) . . ?
N1 C25 C26 120.7(3) . . ?
C27 C26 C25 117.9(3) . . ?
C26 C27 C5 118.8(3) . . ?
C24 C28 C29 106.9(2) . . ?
C24 C28 C32 128.1(2) . . ?
C29 C28 C32 125.0(2) . . ?
C23 C29 C28 107.6(2) . . ?
C23 C29 C30 126.5(3) . . ?
C28 C29 C30 125.8(3) . . ?
C31 C30 C29 113.0(3) . . ?
C28 C32 C33 113.9(3) . . ?
C35 C34 C22 121.5(3) . . ?
C35 C34 C39 119.1(3) . . ?
C39 C34 C22 119.4(3) . . ?
C34 C35 C36 119.4(3) . . ?
C37 C36 C35 120.8(4) . . ?
C36 C37 C38 120.2(3) . . ?
C37 C38 C39 120.1(4) . . ?
C38 C39 C34 120.4(4) . . ?
C21 C40 C44 127.2(2) . . ?
C41 C40 C21 106.3(2) . . ?
C41 C40 C44 125.9(3) . . ?
C20 C41 C42 125.6(2) . . ?
C40 C41 C20 105.8(2) . . ?
C40 C41 C42 128.2(2) . . ?
C41 C42 C43 112.3(3) . . ?
C40 C44 C45 112.0(3) . . ?
C47 C46 C19 118.3(2) . . ?
C46 C47 C18 117.9(2) . . ?
C17 C48 C52 125.4(2) . . ?
C49 C48 C17 106.4(2) . . ?
C49 C48 C52 128.1(3) . . ?
C16 C49 C50 130.0(2) . . ?
C48 C49 C16 106.1(2) . . ?
C48 C49 C50 123.7(2) . . ?
C49 C50 C51 114.6(3) . . ?
C48 C52 C53 114.1(3) . . ?
C55 C54 C15 118.7(3) . . ?
C55 C54 C59 119.0(3) . . ?
C59 C54 C15 122.2(3) . . ?
C54 C55 C56 120.6(4) . . ?
C57 C56 C55 119.5(4) . . ?
C58 C57 C56 120.3(4) . . ?
C57 C58 C59 120.8(4) . . ?
C54 C59 C58 119.7(4) . . ?
C14 C60 C64 129.6(3) . . ?
C61 C60 C14 107.4(3) . . ?
C61 C60 C64 122.9(3) . . ?
C13 C61 C60 107.0(3) . . ?
C13 C61 C62 126.8(3) . . ?
C60 C61 C62 126.2(3) . . ?
C61 C62 C63 113.4(3) . . ?
C60 C64 C65 112.3(3) . . ?
C67 C66 C12 117.9(3) . . ?
C66 C67 C11 117.9(3) . . ?
C10 C68 C72 126.4(3) . . ?
C69 C68 C10 105.4(3) . . ?
C69 C68 C72 127.8(3) . . ?
C9 C69 C70 127.4(3) . . ?
C68 C69 C9 106.6(2) . . ?
C68 C69 C70 124.9(3) . . ?
C69 C70 C71 112.0(3) . . ?
C73 C72 C68 111.3(3) . . ?
C75 C74 C8 119.6(3) . . ?
C75 C74 C79 117.8(3) . . ?
C79 C74 C8 122.5(3) . . ?
C76 C75 C74 121.0(4) . . ?
C77 C76 C75 120.7(4) . . ?
C78 C77 C76 119.5(3) . . ?
C77 C78 C79 120.9(4) . . ?
C74 C79 C78 120.1(3) . . ?
C7 C80 C81 107.4(3) . . ?
C7 C80 C84 127.7(3) . . ?
C81 C80 C84 124.7(3) . . ?
C6 C81 C80 106.9(3) . . ?
C6 C81 C82 127.3(3) . . ?
C80 C81 C82 125.7(3) . . ?
C83 C82 C81 113.4(3) . . ?
C85 C84 C80 113.0(3) . . ?
N2 N1 C25 121.0(2) . . ?
N1 N2 C5 120.2(2) . . ?
C6 N3 C7 110.8(2) . . ?
C10 N4 C9 105.8(2) . . ?
C11 N5 N6 120.0(2) . . ?
N5 N6 C12 119.9(3) . . ?
C13 N7 C14 110.2(2) . . ?
C17 N8 C16 106.8(2) . . ?
C18 N9 N10 119.9(2) . . ?
C19 N10 N9 119.9(2) . . ?
C20 N11 C21 105.6(2) . . ?
C23 N12 C24 110.9(2) . . ?
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 Cl1 1.751(6) . ?
C1 Cl2 1.757(5) . ?
C1 Cl3 1.703(6) . ?
C2 Cl4 1.739(4) . ?
C2 Cl5 1.723(5) . ?
C2 Cl6 1.751(4) . ?
C4 Cl10 1.709(6) . ?
C4 Cl11 1.753(5) . ?
C4 Cl12 1.732(6) . ?
C5 C6 1.462(4) . ?
C5 C27 1.393(4) . ?
C5 N2 1.342(4) . ?
C6 C81 1.399(4) . ?
C6 N3 1.352(4) . ?
C7 C8 1.439(4) . ?
C7 C80 1.405(4) . ?
C7 N3 1.367(4) . ?
C8 C9 1.384(4) . ?
C8 C74 1.478(4) . ?
C9 C69 1.454(4) . ?
C9 N4 1.408(4) . ?
C10 C11 1.470(4) . ?
C10 C68 1.457(4) . ?
C10 N4 1.314(4) . ?
C11 C67 1.401(4) . ?
C11 N5 1.335(4) . ?
C12 C13 1.464(4) . ?
C12 C66 1.391(4) . ?
C12 N6 1.343(4) . ?
C13 C61 1.400(4) . ?
C13 N7 1.348(4) . ?
C14 C15 1.429(4) . ?
C14 C60 1.427(4) . ?
C14 N7 1.379(4) . ?
C15 C16 1.391(4) . ?
C15 C54 1.497(4) . ?
C16 C49 1.456(4) . ?
C16 N8 1.410(3) . ?
C17 C18 1.467(4) . ?
C17 C48 1.445(4) . ?
C17 N8 1.321(3) . ?
C18 C47 1.399(4) . ?
C18 N9 1.338(4) . ?
C19 C20 1.471(4) . ?
C19 C46 1.406(4) . ?
C19 N10 1.340(3) . ?
C20 C41 1.460(4) . ?
C20 N11 1.317(3) . ?
C21 C22 1.371(4) . ?
C21 C40 1.464(4) . ?
C21 N11 1.410(3) . ?
C22 C23 1.452(4) . ?
C22 C34 1.483(4) . ?
C23 C29 1.399(4) . ?
C23 N12 1.362(3) . ?
C24 C25 1.448(4) . ?
C24 C28 1.403(4) . ?
C24 N12 1.364(3) . ?
C25 C26 1.403(4) . ?
C25 N1 1.343(4) . ?
C26 C27 1.368(4) . ?
C28 C29 1.414(4) . ?
C28 C32 1.499(4) . ?
C29 C30 1.504(4) . ?
C30 C31 1.500(6) . ?
C32 C33 1.523(5) . ?
C34 C35 1.393(4) . ?
C34 C39 1.393(4) . ?
C35 C36 1.400(5) . ?
C36 C37 1.365(6) . ?
C37 C38 1.375(7) . ?
C38 C39 1.389(5) . ?
C40 C41 1.364(4) . ?
C40 C44 1.505(4) . ?
C41 C42 1.506(4) . ?
C42 C43 1.514(5) . ?
C44 C45 1.522(5) . ?
C46 C47 1.363(4) . ?
C48 C49 1.380(4) . ?
C48 C52 1.493(4) . ?
C49 C50 1.510(4) . ?
C50 C51 1.517(5) . ?
C52 C53 1.515(5) . ?
C54 C55 1.381(5) . ?
C54 C59 1.386(5) . ?
C55 C56 1.396(5) . ?
C56 C57 1.366(7) . ?
C57 C58 1.364(8) . ?
C58 C59 1.387(6) . ?
C60 C61 1.401(4) . ?
C60 C64 1.500(4) . ?
C61 C62 1.501(4) . ?
C62 C63 1.512(6) . ?
C64 C65 1.525(5) . ?
C66 C67 1.370(4) . ?
C68 C69 1.367(4) . ?
C68 C72 1.501(4) . ?
C69 C70 1.513(4) . ?
C70 C71 1.517(5) . ?
C72 C73 1.492(6) . ?
C74 C75 1.385(4) . ?
C74 C79 1.389(5) . ?
C75 C76 1.375(5) . ?
C76 C77 1.365(7) . ?
C77 C78 1.354(7) . ?
C78 C79 1.392(5) . ?
C80 C81 1.412(5) . ?
C80 C84 1.509(4) . ?
C81 C82 1.505(5) . ?
C82 C83 1.499(6) . ?
C84 C85 1.508(6) . ?
N1 N2 1.331(3) . ?
N5 N6 1.339(4) . ?
N9 N10 1.347(3) . ?
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
N7 H7 N8 0.861(10) 2.01(3) 2.626(3) 128(4) .
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
C5 C6 C81 C80 -172.8(3) . . . . ?
C5 C6 C81 C82 5.7(6) . . . . ?
C5 C6 N3 C7 173.8(3) . . . . ?
C6 C5 C27 C26 176.0(3) . . . . ?
C6 C5 N2 N1 -175.1(3) . . . . ?
C6 C81 C82 C83 88.3(4) . . . . ?
C7 C8 C9 C69 159.4(3) . . . . ?
C7 C8 C9 N4 -22.6(4) . . . . ?
C7 C8 C74 C75 121.7(3) . . . . ?
C7 C8 C74 C79 -59.5(4) . . . . ?
C7 C80 C81 C6 0.1(4) . . . . ?
C7 C80 C81 C82 -178.4(3) . . . . ?
C7 C80 C84 C85 -73.1(5) . . . . ?
C8 C7 C80 C81 176.2(3) . . . . ?
C8 C7 C80 C84 -9.4(6) . . . . ?
C8 C7 N3 C6 -176.8(3) . . . . ?
C8 C9 C69 C68 175.8(3) . . . . ?
C8 C9 C69 C70 -15.6(5) . . . . ?
C8 C9 N4 C10 -174.6(3) . . . . ?
C8 C74 C75 C76 178.2(4) . . . . ?
C8 C74 C79 C78 -177.2(4) . . . . ?
C9 C8 C74 C75 -58.6(4) . . . . ?
C9 C8 C74 C79 120.2(4) . . . . ?
C9 C69 C70 C71 -67.3(4) . . . . ?
C10 C11 C67 C66 -174.5(3) . . . . ?
C10 C11 N5 N6 174.2(3) . . . . ?
C10 C68 C69 C9 0.1(3) . . . . ?
C10 C68 C69 C70 -168.9(3) . . . . ?
C10 C68 C72 C73 82.1(4) . . . . ?
C11 C10 C68 C69 -174.3(3) . . . . ?
C11 C10 C68 C72 12.6(5) . . . . ?
C11 C10 N4 C9 173.2(3) . . . . ?
C11 N5 N6 C12 0.5(4) . . . . ?
C12 C13 C61 C60 -179.0(3) . . . . ?
C12 C13 C61 C62 0.8(5) . . . . ?
C12 C13 N7 C14 177.9(3) . . . . ?
C12 C66 C67 C11 0.3(5) . . . . ?
C13 C12 C66 C67 179.2(3) . . . . ?
C13 C12 N6 N5 -179.5(3) . . . . ?
C13 C61 C62 C63 -94.9(4) . . . . ?
C14 C15 C16 C49 176.1(3) . . . . ?
C14 C15 C16 N8 2.1(4) . . . . ?
C14 C15 C54 C55 -93.7(3) . . . . ?
C14 C15 C54 C59 85.1(4) . . . . ?
C14 C60 C61 C13 0.0(4) . . . . ?
C14 C60 C61 C62 -179.7(3) . . . . ?
C14 C60 C64 C65 -87.1(4) . . . . ?
C15 C14 C60 C61 171.9(3) . . . . ?
C15 C14 C60 C64 -11.3(6) . . . . ?
C15 C14 N7 C13 -171.8(3) . . . . ?
C15 C16 C49 C48 -171.6(3) . . . . ?
C15 C16 C49 C50 12.8(5) . . . . ?
C15 C16 N8 C17 171.6(3) . . . . ?
C15 C54 C55 C56 178.7(3) . . . . ?
C15 C54 C59 C58 -177.7(3) . . . . ?
C16 C15 C54 C55 79.2(4) . . . . ?
C16 C15 C54 C59 -102.0(4) . . . . ?
C16 C49 C50 C51 -108.6(4) . . . . ?
C17 C18 C47 C46 -177.3(3) . . . . ?
C17 C18 N9 N10 179.6(2) . . . . ?
C17 C48 C49 C16 -1.1(3) . . . . ?
C17 C48 C49 C50 174.8(3) . . . . ?
C17 C48 C52 C53 -56.8(4) . . . . ?
C18 C17 C48 C49 179.8(3) . . . . ?
C18 C17 C48 C52 -3.3(5) . . . . ?
C18 C17 N8 C16 -177.9(2) . . . . ?
C18 N9 N10 C19 -2.1(4) . . . . ?
C19 C20 C41 C40 174.5(3) . . . . ?
C19 C20 C41 C42 -11.8(5) . . . . ?
C19 C20 N11 C21 -173.9(2) . . . . ?
C19 C46 C47 C18 -2.3(4) . . . . ?
C20 C19 C46 C47 178.8(3) . . . . ?
C20 C19 N10 N9 -176.6(2) . . . . ?
C20 C41 C42 C43 -75.0(4) . . . . ?
C21 C22 C23 C29 -143.3(3) . . . . ?
C21 C22 C23 N12 40.8(4) . . . . ?
C21 C22 C34 C35 53.0(4) . . . . ?
C21 C22 C34 C39 -129.0(3) . . . . ?
C21 C40 C41 C20 0.3(3) . . . . ?
C21 C40 C41 C42 -173.2(3) . . . . ?
C21 C40 C44 C45 65.0(4) . . . . ?
C22 C21 C40 C41 -178.8(3) . . . . ?
C22 C21 C40 C44 9.5(5) . . . . ?
C22 C21 N11 C20 177.4(2) . . . . ?
C22 C23 C29 C28 -176.5(3) . . . . ?
C22 C23 C29 C30 7.9(5) . . . . ?
C22 C23 N12 C24 175.6(2) . . . . ?
C22 C34 C35 C36 178.2(3) . . . . ?
C22 C34 C39 C38 179.4(3) . . . . ?
C23 C22 C34 C35 -129.7(3) . . . . ?
C23 C22 C34 C39 48.4(4) . . . . ?
C23 C29 C30 C31 85.2(5) . . . . ?
C24 C25 C26 C27 -174.1(3) . . . . ?
C24 C25 N1 N2 174.7(3) . . . . ?
C24 C28 C29 C23 1.4(3) . . . . ?
C24 C28 C29 C30 177.1(3) . . . . ?
C24 C28 C32 C33 -81.1(4) . . . . ?
C25 C24 C28 C29 171.1(3) . . . . ?
C25 C24 C28 C32 -8.9(5) . . . . ?
C25 C24 N12 C23 -172.4(2) . . . . ?
C25 C26 C27 C5 -0.4(5) . . . . ?
C25 N1 N2 C5 -0.9(5) . . . . ?
C26 C25 N1 N2 -4.4(4) . . . . ?
C27 C5 C6 C81 -21.0(6) . . . . ?
C27 C5 C6 N3 167.1(3) . . . . ?
C27 C5 N2 N1 5.6(5) . . . . ?
C28 C24 C25 C26 9.4(5) . . . . ?
C28 C24 C25 N1 -169.7(3) . . . . ?
C28 C24 N12 C23 2.1(3) . . . . ?
C28 C29 C30 C31 -89.7(5) . . . . ?
C29 C23 N12 C24 -1.2(3) . . . . ?
C29 C28 C32 C33 98.9(4) . . . . ?
C32 C28 C29 C23 -178.6(3) . . . . ?
C32 C28 C29 C30 -2.9(5) . . . . ?
C34 C22 C23 C29 39.3(4) . . . . ?
C34 C22 C23 N12 -136.6(3) . . . . ?
C34 C35 C36 C37 2.3(5) . . . . ?
C35 C34 C39 C38 -2.5(5) . . . . ?
C35 C36 C37 C38 -2.4(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C34 2.4(6) . . . . ?
C39 C34 C35 C36 0.1(5) . . . . ?
C40 C21 C22 C23 -161.4(3) . . . . ?
C40 C21 C22 C34 15.8(5) . . . . ?
C40 C21 N11 C20 -3.1(3) . . . . ?
C40 C41 C42 C43 97.3(4) . . . . ?
C41 C20 N11 C21 3.3(3) . . . . ?
C41 C40 C44 C45 -105.2(4) . . . . ?
C44 C40 C41 C20 172.1(3) . . . . ?
C44 C40 C41 C42 -1.4(5) . . . . ?
C46 C19 C20 C41 155.0(3) . . . . ?
C46 C19 C20 N11 -28.3(4) . . . . ?
C46 C19 N10 N9 1.6(4) . . . . ?
C47 C18 N9 N10 0.4(4) . . . . ?
C48 C17 C18 C47 135.0(3) . . . . ?
C48 C17 C18 N9 -44.2(4) . . . . ?
C48 C17 N8 C16 2.9(3) . . . . ?
C48 C49 C50 C51 76.5(4) . . . . ?
C49 C16 N8 C17 -3.5(3) . . . . ?
C49 C48 C52 C53 119.5(3) . . . . ?
C52 C48 C49 C16 -178.0(3) . . . . ?
C52 C48 C49 C50 -2.0(5) . . . . ?
C54 C15 C16 C49 3.8(5) . . . . ?
C54 C15 C16 N8 -170.1(3) . . . . ?
C54 C55 C56 C57 -0.3(6) . . . . ?
C55 C54 C59 C58 1.0(5) . . . . ?
C55 C56 C57 C58 -0.3(6) . . . . ?
C56 C57 C58 C59 1.3(6) . . . . ?
C57 C58 C59 C54 -1.7(6) . . . . ?
C59 C54 C55 C56 -0.1(5) . . . . ?
C60 C14 C15 C16 -172.4(3) . . . . ?
C60 C14 C15 C54 0.0(5) . . . . ?
C60 C14 N7 C13 2.6(3) . . . . ?
C60 C61 C62 C63 84.8(4) . . . . ?
C61 C13 N7 C14 -2.7(3) . . . . ?
C61 C60 C64 C65 89.3(4) . . . . ?
C64 C60 C61 C13 -177.0(3) . . . . ?
C64 C60 C61 C62 3.2(5) . . . . ?
C66 C12 C13 C61 -146.5(3) . . . . ?
C66 C12 C13 N7 32.8(4) . . . . ?
C66 C12 N6 N5 1.5(4) . . . . ?
C67 C11 N5 N6 -2.1(4) . . . . ?
C68 C10 C11 C67 -154.7(3) . . . . ?
C68 C10 C11 N5 29.0(4) . . . . ?
C68 C10 N4 C9 -3.8(3) . . . . ?
C68 C69 C70 C71 99.3(4) . . . . ?
C69 C9 N4 C10 3.8(3) . . . . ?
C69 C68 C72 C73 -89.6(4) . . . . ?
C72 C68 C69 C9 173.2(3) . . . . ?
C72 C68 C69 C70 4.2(5) . . . . ?
C74 C8 C9 C69 -20.2(5) . . . . ?
C74 C8 C9 N4 157.8(3) . . . . ?
C74 C75 C76 C77 -0.3(7) . . . . ?
C75 C74 C79 C78 1.6(6) . . . . ?
C75 C76 C77 C78 0.3(8) . . . . ?
C76 C77 C78 C79 0.7(8) . . . . ?
C77 C78 C79 C74 -1.7(7) . . . . ?
C79 C74 C75 C76 -0.7(6) . . . . ?
C80 C7 C8 C9 157.4(4) . . . . ?
C80 C7 C8 C74 -23.0(5) . . . . ?
C80 C7 N3 C6 -0.1(4) . . . . ?
C80 C81 C82 C83 -93.5(4) . . . . ?
C81 C6 N3 C7 0.2(4) . . . . ?
C81 C80 C84 C85 100.5(4) . . . . ?
C84 C80 C81 C6 -174.6(3) . . . . ?
C84 C80 C81 C82 6.9(6) . . . . ?
N1 C25 C26 C27 5.0(5) . . . . ?
N2 C5 C6 C81 159.8(3) . . . . ?
N2 C5 C6 N3 -12.1(4) . . . . ?
N2 C5 C27 C26 -4.9(5) . . . . ?
N3 C6 C81 C80 -0.2(4) . . . . ?
N3 C6 C81 C82 178.3(3) . . . . ?
N3 C7 C8 C9 -26.9(5) . . . . ?
N3 C7 C8 C74 152.8(3) . . . . ?
N3 C7 C80 C81 0.0(4) . . . . ?
N3 C7 C80 C84 174.5(4) . . . . ?
N4 C9 C69 C68 -2.4(3) . . . . ?
N4 C9 C69 C70 166.3(3) . . . . ?
N4 C10 C11 C67 28.9(4) . . . . ?
N4 C10 C11 N5 -147.5(3) . . . . ?
N4 C10 C68 C69 2.4(3) . . . . ?
N4 C10 C68 C72 -170.8(3) . . . . ?
N5 C11 C67 C66 1.7(5) . . . . ?
N6 C12 C13 C61 34.5(5) . . . . ?
N6 C12 C13 N7 -146.1(3) . . . . ?
N6 C12 C66 C67 -1.9(5) . . . . ?
N7 C13 C61 C60 1.6(4) . . . . ?
N7 C13 C61 C62 -178.7(3) . . . . ?
N7 C14 C15 C16 0.4(5) . . . . ?
N7 C14 C15 C54 172.8(3) . . . . ?
N7 C14 C60 C61 -1.6(3) . . . . ?
N7 C14 C60 C64 175.2(3) . . . . ?
N8 C16 C49 C48 2.9(3) . . . . ?
N8 C16 C49 C50 -172.7(3) . . . . ?
N8 C17 C18 C47 -44.1(4) . . . . ?
N8 C17 C18 N9 136.7(3) . . . . ?
N8 C17 C48 C49 -1.1(3) . . . . ?
N8 C17 C48 C52 175.9(3) . . . . ?
N9 C18 C47 C46 1.8(4) . . . . ?
N10 C19 C20 C41 -26.8(4) . . . . ?
N10 C19 C20 N11 149.9(3) . . . . ?
N10 C19 C46 C47 0.6(4) . . . . ?
N11 C20 C41 C40 -2.4(3) . . . . ?
N11 C20 C41 C42 171.4(3) . . . . ?
N11 C21 C22 C23 18.1(4) . . . . ?
N11 C21 C22 C34 -164.7(2) . . . . ?
N11 C21 C40 C41 1.7(3) . . . . ?
N11 C21 C40 C44 -170.0(3) . . . . ?
N12 C23 C29 C28 -0.1(3) . . . . ?
N12 C23 C29 C30 -175.8(3) . . . . ?
N12 C24 C25 C26 -177.9(3) . . . . ?
N12 C24 C25 N1 3.0(4) . . . . ?
N12 C24 C28 C29 -2.1(3) . . . . ?
N12 C24 C28 C32 177.8(3) . . . . ?
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 0.000 0.000 0.500 255.1 73.8 ?
2 -0.070 0.361 0.662 36.5 0.0 ?
3 0.070 0.639 0.338 36.5 0.0 ?
4 0.430 0.139 0.162 36.5 0.0 ?
5 0.500 0.500 0.000 255.1 73.8 ?
6 0.570 0.861 0.838 36.5 0.0 ?
