#------------------------------------------------------------------------------
#$Date: 2021-09-10 01:18:55 +0300 (Fri, 10 Sep 2021) $
#$Revision: 269070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564607.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_1564607
loop_
_publ_author_name
'Kirk, Martin'
'Shultz, David'
'Hewitt, Patrick'
'Stasiw, Daniel'
'Chen, Ju'
'van der Est, Art'
_publ_section_title
;
 Chromophore-Radical Excited State Antiferromagnetic Exchange Controls the
 Sign of Photoinduced Ground State Spin Polarization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02965G
_journal_year                    2021
_chemical_formula_moiety         'C63 H75 B N8 O4 Zn [+solvent]'
_chemical_formula_sum            'C63 H75 B N8 O4 Zn'
_chemical_formula_weight         1084.49
_chemical_name_common            DES7-21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.460(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4507(7)
_cell_length_b                   18.2789(7)
_cell_length_c                   22.7894(10)
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.2443
_cell_measurement_theta_min      2.4035
_cell_volume                     5968.7(5)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            105192
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13674
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0866
_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)+(0.0315P)²+25.0476P]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                11045
_reflns_number_total             13674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02965g2.cif
_cod_data_source_block           I
_cod_database_code               1564607
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.45687(3) 0.73448(3) 0.31979(2) 0.03355(13) Uani d . . . 1.0 . .
O O1 0.3291(2) 0.76554(16) 0.28830(13) 0.0371(6) Uani d . . . 1.0 . .
O O2 0.42252(18) 0.65681(15) 0.24942(12) 0.0328(6) Uani d . . . 1.0 . .
O O3 -0.3073(2) 0.5885(2) 0.15490(15) 0.0505(8) Uani d . . . 1.0 . .
O O4 -0.0663(2) 0.5742(2) 0.30982(15) 0.0568(10) Uani d . . . 1.0 . .
N N1 0.4797(2) 0.8100(2) 0.39569(15) 0.0365(8) Uani d . . . 1.0 . .
N N2 0.5718(3) 0.8066(2) 0.42121(14) 0.0363(8) Uani d . . . 1.0 . .
N N3 0.5806(2) 0.76669(19) 0.29496(14) 0.0339(7) Uani d . . . 1.0 . .
N N4 0.6547(2) 0.7606(2) 0.33777(15) 0.0371(8) Uani d . . . 1.0 . .
N N5 0.5082(3) 0.6562(2) 0.37977(15) 0.0372(8) Uani d . . . 1.0 . .
N N6 0.5940(2) 0.6721(2) 0.41014(15) 0.0368(8) Uani d . . . 1.0 . .
N N7 -0.2576(2) 0.5706(2) 0.20331(16) 0.0381(8) Uani d . . . 1.0 . .
N N8 -0.1432(2) 0.5636(2) 0.27602(16) 0.0399(8) Uani d . . . 1.0 . .
C C1 0.2849(3) 0.7225(2) 0.24961(17) 0.0339(9) Uani d . . . 1.0 . .
C C2 0.3385(2) 0.6626(2) 0.22712(17) 0.0290(8) Uani d . . . 1.0 . .
C C3 0.2924(3) 0.6136(2) 0.18273(18) 0.0349(9) Uani d . . . 1.0 . .
C C4 0.1986(3) 0.6242(2) 0.16561(19) 0.0379(9) Uani d . . . 1.0 . .
H H4 0.1675 0.5929 0.1362 0.046 Uiso calc U . R 1.0 . .
C C5 0.1453(3) 0.6803(2) 0.18990(18) 0.0333(8) Uani d . . . 1.0 . .
C C6 0.1885(3) 0.7288(2) 0.23064(17) 0.0325(8) Uani d . . . 1.0 . .
H H6 0.1535 0.7666 0.246 0.039 Uiso calc U . R 1.0 . .
C C7 0.3464(3) 0.5507(3) 0.1586(2) 0.0439(11) Uani d . . . 1.0 . .
C C8 0.4295(3) 0.5819(3) 0.1303(2) 0.0490(12) Uani d . . . 1.0 . .
H H8A 0.4713 0.6084 0.1603 0.074 Uiso calc U . R 1.0 . .
H H8B 0.4063 0.6153 0.0981 0.074 Uiso calc U . R 1.0 . .
H H8C 0.4637 0.5417 0.1145 0.074 Uiso calc U . R 1.0 . .
C C9 0.3812(3) 0.4979(3) 0.2087(2) 0.0486(12) Uani d . . . 1.0 . .
H H9A 0.4255 0.5233 0.238 0.073 Uiso calc U . R 1.0 . .
H H9B 0.4124 0.4563 0.1925 0.073 Uiso calc U . R 1.0 . .
H H9C 0.3282 0.4804 0.2275 0.073 Uiso calc U . R 1.0 . .
C C10 0.2855(4) 0.5076(3) 0.1104(3) 0.0664(17) Uani d . . . 1.0 . .
H H10A 0.3235 0.4705 0.0939 0.1 Uiso calc U . R 1.0 . .
H H10B 0.2594 0.5412 0.079 0.1 Uiso calc U . R 1.0 . .
H H10C 0.2345 0.4838 0.1276 0.1 Uiso calc U . R 1.0 . .
C C11 0.0420(3) 0.6816(2) 0.17140(17) 0.0324(8) Uani d . . . 1.0 . .
C C12 -0.0146(3) 0.6426(2) 0.20530(18) 0.0353(9) Uani d . . . 1.0 . .
H H12 0.0128 0.6183 0.2401 0.042 Uiso calc U . R 1.0 . .
C C13 -0.1108(3) 0.6386(2) 0.18886(18) 0.0339(9) Uani d . . . 1.0 . .
C C14 -0.1501(3) 0.6749(2) 0.13809(19) 0.0376(9) Uani d . . . 1.0 . .
H H14 -0.2154 0.6725 0.126 0.045 Uiso calc U . R 1.0 . .
C C15 -0.0928(3) 0.7147(3) 0.1051(2) 0.0449(11) Uani d . . . 1.0 . .
H H15 -0.1201 0.7395 0.0704 0.054 Uiso calc U . R 1.0 . .
C C16 0.0024(3) 0.7192(3) 0.1213(2) 0.0404(10) Uani d . . . 1.0 . .
C C17 0.0611(4) 0.7635(3) 0.0846(3) 0.0604(15) Uani d . . . 1.0 . .
H H17A 0.0998 0.7306 0.0641 0.091 Uiso calc U . R 1.0 . .
H H17B 0.1012 0.7967 0.1103 0.091 Uiso calc U . R 1.0 . .
H H17C 0.0203 0.7921 0.0554 0.091 Uiso calc U . R 1.0 . .
C C18 -0.1696(3) 0.5929(2) 0.22222(18) 0.0349(9) Uani d . . . 1.0 . .
C C19 -0.2110(3) 0.5060(3) 0.2909(2) 0.0423(10) Uani d . . . 1.0 . .
C C20 -0.2997(3) 0.5289(2) 0.2499(2) 0.0389(9) Uani d . . . 1.0 . .
C C21 -0.2188(4) 0.5097(3) 0.3568(2) 0.0572(14) Uani d . . . 1.0 . .
H H21A -0.1614 0.4908 0.3792 0.086 Uiso calc U . R 1.0 . .
H H21B -0.272 0.4802 0.3653 0.086 Uiso calc U . R 1.0 . .
H H21C -0.2281 0.5607 0.3681 0.086 Uiso calc U . R 1.0 . .
C C22 -0.1705(4) 0.4327(3) 0.2748(3) 0.0671(16) Uani d . . . 1.0 . .
H H22A -0.1644 0.4321 0.2324 0.101 Uiso calc U . R 1.0 . .
H H22B -0.2122 0.3931 0.2837 0.101 Uiso calc U . R 1.0 . .
H H22C -0.109 0.4258 0.2978 0.101 Uiso calc U . R 1.0 . .
C C23 -0.3616(3) 0.5822(3) 0.2778(2) 0.0442(11) Uani d . . . 1.0 . .
H H23A -0.3234 0.6223 0.2964 0.066 Uiso calc U . R 1.0 . .
H H23B -0.3923 0.5568 0.3079 0.066 Uiso calc U . R 1.0 . .
H H23C -0.409 0.6019 0.2473 0.066 Uiso calc U . R 1.0 . .
C C24 -0.3582(4) 0.4662(3) 0.2214(2) 0.0568(13) Uani d . . . 1.0 . .
H H24A -0.4079 0.4857 0.1922 0.085 Uiso calc U . R 1.0 . .
H H24B -0.386 0.4392 0.2519 0.085 Uiso calc U . R 1.0 . .
H H24C -0.3185 0.4332 0.2017 0.085 Uiso calc U . R 1.0 . .
C C25 0.4383(3) 0.8600(2) 0.42629(17) 0.0347(9) Uani d . . . 1.0 . .
C C26 0.5040(3) 0.8892(2) 0.47110(17) 0.0367(9) Uani d . . . 1.0 . .
H H26 0.4933 0.9261 0.4988 0.044 Uiso calc U . R 1.0 . .
C C27 0.5859(3) 0.8541(2) 0.46698(18) 0.0372(9) Uani d . . . 1.0 . .
C C28 0.3377(3) 0.8763(3) 0.41646(18) 0.0394(10) Uani d . . . 1.0 . .
C C29 0.2714(4) 0.8233(3) 0.3967(2) 0.0495(12) Uani d . . . 1.0 . .
H H29 0.2915 0.776 0.3865 0.059 Uiso calc U . R 1.0 . .
C C30 0.1771(4) 0.8382(3) 0.3916(2) 0.0573(14) Uani d . . . 1.0 . .
H H30 0.1334 0.8017 0.3767 0.069 Uiso calc U . R 1.0 . .
C C31 0.1454(3) 0.9060(4) 0.4078(2) 0.0583(15) Uani d . . . 1.0 . .
C C32 0.2111(4) 0.9588(4) 0.4268(3) 0.0630(15) Uani d . . . 1.0 . .
H H32 0.1909 1.006 0.4372 0.076 Uiso calc U . R 1.0 . .
C C33 0.3056(4) 0.9441(3) 0.4311(2) 0.0534(12) Uani d . . . 1.0 . .
H H33 0.3492 0.9814 0.4443 0.064 Uiso calc U . R 1.0 . .
C C34 0.0429(4) 0.9143(4) 0.4067(3) 0.080(2) Uani d . . D 1.0 . .
H H34 0.0124 0.8852 0.3723 0.096 Uiso calc U . R 1.0 . .
C C35 0.0055(5) 0.8861(6) 0.4615(4) 0.121(3) Uani d . . D 1.0 . .
H H35A 0.0118 0.8327 0.4633 0.182 Uiso calc U . R 1.0 . .
H H35B -0.0605 0.8994 0.4598 0.182 Uiso calc U . R 1.0 . .
H H35C 0.0409 0.9079 0.4967 0.182 Uiso calc U . R 1.0 . .
C C36 0.0122(6) 0.9913(5) 0.3970(6) 0.151(5) Uani d . . D 1.0 . .
H H36A 0.0613 1.0242 0.4151 0.226 Uiso calc U . R 1.0 . .
H H36B -0.045 0.9994 0.4149 0.226 Uiso calc U . R 1.0 . .
H H36C 0 1.0011 0.3544 0.226 Uiso calc U . R 1.0 . .
C C37 0.6772(3) 0.8604(3) 0.5061(2) 0.0478(11) Uani d . . . 1.0 . .
H H37A 0.724 0.8815 0.4836 0.072 Uiso calc U . R 1.0 . .
H H37B 0.6976 0.8118 0.5204 0.072 Uiso calc U . R 1.0 . .
H H37C 0.6696 0.8921 0.5398 0.072 Uiso calc U . R 1.0 . .
C C38 0.6145(3) 0.7743(2) 0.24340(18) 0.0346(9) Uani d . . . 1.0 . .
C C39 0.7120(3) 0.7726(3) 0.2531(2) 0.0422(10) Uani d . . . 1.0 . .
H H39 0.7533 0.7767 0.224 0.051 Uiso calc U . R 1.0 . .
C C40 0.7361(3) 0.7637(3) 0.3131(2) 0.0428(10) Uani d . . . 1.0 . .
C C41 0.5521(3) 0.7851(2) 0.18766(18) 0.0355(9) Uani d . . . 1.0 . .
C C42 0.4651(3) 0.8176(3) 0.18809(19) 0.0435(11) Uani d . . . 1.0 . .
H H42 0.4475 0.8347 0.2244 0.052 Uiso calc U . R 1.0 . .
C C43 0.4039(3) 0.8254(3) 0.13667(19) 0.0435(11) Uani d . . . 1.0 . .
H H43 0.3445 0.847 0.1383 0.052 Uiso calc U . R 1.0 . .
C C44 0.4280(3) 0.8021(3) 0.08221(19) 0.0418(10) Uani d . . . 1.0 . .
C C45 0.5160(3) 0.7723(3) 0.08214(19) 0.0469(12) Uani d . . . 1.0 . .
H H45 0.5354 0.7578 0.0456 0.056 Uiso calc U . R 1.0 . .
C C46 0.5762(3) 0.7633(3) 0.1335(2) 0.0420(10) Uani d . . . 1.0 . .
H H46 0.6355 0.7417 0.1317 0.05 Uiso calc U . R 1.0 . .
C C47 0.3577(3) 0.8055(3) 0.0265(2) 0.0497(12) Uani d . . . 1.0 . .
H H47 0.3908 0.7934 -0.0082 0.06 Uiso calc U . R 1.0 . .
C C48 0.2852(4) 0.7468(4) 0.0319(3) 0.078(2) Uani d . . . 1.0 . .
H H48A 0.314 0.6985 0.0301 0.117 Uiso calc U . R 1.0 . .
H H48B 0.2342 0.7518 -0.0007 0.117 Uiso calc U . R 1.0 . .
H H48C 0.2606 0.7522 0.0697 0.117 Uiso calc U . R 1.0 . .
C C49 0.3118(6) 0.8787(4) 0.0156(3) 0.101(3) Uani d . . . 1.0 . .
H H49A 0.2743 0.8895 0.0474 0.152 Uiso calc U . R 1.0 . .
H H49B 0.2714 0.8779 -0.0224 0.152 Uiso calc U . R 1.0 . .
H H49C 0.3597 0.9165 0.0148 0.152 Uiso calc U . R 1.0 . .
C C50 0.8306(3) 0.7586(4) 0.3478(2) 0.0591(14) Uani d . . . 1.0 . .
H H50A 0.8392 0.7989 0.3763 0.089 Uiso calc U . R 1.0 . .
H H50B 0.8781 0.7617 0.3208 0.089 Uiso calc U . R 1.0 . .
H H50C 0.8367 0.7119 0.3689 0.089 Uiso calc U . R 1.0 . .
C C51 0.4844(3) 0.5892(2) 0.39735(19) 0.0386(9) Uani d . . . 1.0 . .
C C52 0.5556(3) 0.5629(3) 0.4393(2) 0.0467(11) Uani d . . . 1.0 . .
H H52 0.557 0.5169 0.4589 0.056 Uiso calc U . R 1.0 . .
C C53 0.6231(3) 0.6161(3) 0.4467(2) 0.0437(11) Uani d . . . 1.0 . .
C C54 0.3943(3) 0.5548(3) 0.3761(2) 0.0417(10) Uani d . . . 1.0 . .
C C55 0.3146(3) 0.5961(3) 0.3594(2) 0.0432(10) Uani d . . . 1.0 . .
H H55 0.3186 0.6479 0.3605 0.052 Uiso calc U . R 1.0 . .
C C56 0.2294(3) 0.5634(3) 0.3414(2) 0.0456(11) Uani d . . . 1.0 . .
H H56 0.1765 0.5933 0.3297 0.055 Uiso calc U . R 1.0 . .
C C57 0.2196(3) 0.4887(3) 0.3399(2) 0.0496(11) Uani d . . . 1.0 . .
C C58 0.2985(4) 0.4471(3) 0.3561(2) 0.0531(12) Uani d . . . 1.0 . .
H H58 0.2934 0.3953 0.3551 0.064 Uiso calc U . R 1.0 . .
C C59 0.3855(3) 0.4786(3) 0.3740(2) 0.0474(11) Uani d . . . 1.0 . .
H H59 0.4385 0.4485 0.3847 0.057 Uiso calc U . R 1.0 . .
C C60 0.1247(4) 0.4565(3) 0.3189(3) 0.0723(18) Uani d . . D 1.0 . .
H H60 0.0758 0.493 0.326 0.087 Uiso calc U P R 0.677(6) A 1
H H60A 0.085 0.4903 0.2918 0.087 Uiso calc U P R 0.323(6) A 2
C C61 0.1181(6) 0.4422(5) 0.2509(3) 0.0640(15) Uani d . P D 0.677(6) A 1
H H61A 0.126 0.4885 0.2304 0.096 Uiso calc U P R 0.677(6) A 1
H H61B 0.057 0.4212 0.2365 0.096 Uiso calc U P R 0.677(6) A 1
H H61C 0.1673 0.408 0.2432 0.096 Uiso calc U P R 0.677(6) A 1
C C62 0.1056(6) 0.3865(4) 0.3492(4) 0.0640(15) Uani d . P D 0.677(6) A 1
H H62A 0.1575 0.3525 0.3472 0.096 Uiso calc U P R 0.677(6) A 1
H H62B 0.0477 0.3648 0.3296 0.096 Uiso calc U P R 0.677(6) A 1
H H62C 0.0991 0.3965 0.3908 0.096 Uiso calc U P R 0.677(6) A 1
C C61A 0.1153(12) 0.3766(5) 0.2985(9) 0.0640(15) Uani d . P D 0.323(6) A 2
H H61D 0.139 0.3714 0.2603 0.096 Uiso calc U P R 0.323(6) A 2
H H61E 0.0494 0.3621 0.2942 0.096 Uiso calc U P R 0.323(6) A 2
H H61F 0.1514 0.3451 0.3278 0.096 Uiso calc U P R 0.323(6) A 2
C C62A 0.0833(11) 0.4429(10) 0.3784(5) 0.0640(15) Uani d . P D 0.323(6) A 2
H H62D 0.1276 0.4141 0.4053 0.096 Uiso calc U P R 0.323(6) A 2
H H62E 0.0242 0.4162 0.3702 0.096 Uiso calc U P R 0.323(6) A 2
H H62F 0.0722 0.49 0.3969 0.096 Uiso calc U P R 0.323(6) A 2
C C63 0.7127(3) 0.6177(3) 0.4877(2) 0.0539(13) Uani d . . . 1.0 . .
H H63A 0.7644 0.628 0.4651 0.081 Uiso calc U . R 1.0 . .
H H63B 0.7228 0.5702 0.5074 0.081 Uiso calc U . R 1.0 . .
H H63C 0.7097 0.656 0.5175 0.081 Uiso calc U . R 1.0 . .
B B1 0.6388(3) 0.7477(3) 0.4026(2) 0.0382(11) Uani d . . . 1.0 . .
H H1 0.6998 0.7508 0.4288 0.046 Uiso calc U . R 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 . . 78.73(11) ?
O1 Zn1 N1 . . 98.20(12) ?
O1 Zn1 N3 . . 129.08(14) ?
O1 Zn1 N5 . . 133.06(14) ?
O2 Zn1 N1 . . 174.24(12) ?
N3 Zn1 O2 . . 96.31(12) ?
N3 Zn1 N1 . . 89.41(13) ?
N3 Zn1 N5 . . 97.64(14) ?
N5 Zn1 O2 . . 93.71(13) ?
N5 Zn1 N1 . . 84.81(14) ?
C1 O1 Zn1 . . 115.5(3) ?
C2 O2 Zn1 . . 111.3(2) ?
N2 N1 Zn1 . . 109.8(2) ?
C25 N1 Zn1 . . 143.7(3) ?
C25 N1 N2 . . 106.4(3) ?
N1 N2 B1 . . 121.3(3) ?
C27 N2 N1 . . 109.6(3) ?
C27 N2 B1 . . 128.5(4) ?
N4 N3 Zn1 . . 114.7(3) ?
C38 N3 Zn1 . . 135.3(3) ?
C38 N3 N4 . . 107.1(3) ?
N3 N4 C40 . . 110.0(3) ?
N3 N4 B1 . . 119.9(3) ?
C40 N4 B1 . . 130.0(4) ?
N6 N5 Zn1 . . 114.4(3) ?
C51 N5 Zn1 . . 138.5(3) ?
C51 N5 N6 . . 107.0(4) ?
N5 N6 B1 . . 119.9(3) ?
C53 N6 N5 . . 109.8(4) ?
C53 N6 B1 . . 130.1(4) ?
O3 N7 C18 . . 126.7(4) ?
O3 N7 C20 . . 120.5(3) ?
C18 N7 C20 . . 112.3(3) ?
O4 N8 C18 . . 127.4(4) ?
O4 N8 C19 . . 120.5(4) ?
C18 N8 C19 . . 111.6(4) ?
O1 C1 C2 . . 117.2(4) ?
O1 C1 C6 . . 122.8(4) ?
C6 C1 C2 . . 119.9(4) ?
O2 C2 C1 . . 116.4(3) ?
O2 C2 C3 . . 124.2(4) ?
C3 C2 C1 . . 119.3(3) ?
C2 C3 C7 . . 120.4(4) ?
C4 C3 C2 . . 117.3(4) ?
C4 C3 C7 . . 122.2(4) ?
C3 C4 H4 . . 118.3 ?
C3 C4 C5 . . 123.4(4) ?
C5 C4 H4 . . 118.3 ?
C4 C5 C11 . . 117.9(4) ?
C6 C5 C4 . . 120.1(4) ?
C6 C5 C11 . . 121.9(4) ?
C1 C6 H6 . . 120.0 ?
C5 C6 C1 . . 119.9(4) ?
C5 C6 H6 . . 120.0 ?
C3 C7 C8 . . 109.4(4) ?
C3 C7 C10 . . 111.8(4) ?
C9 C7 C3 . . 109.9(4) ?
C9 C7 C8 . . 110.2(4) ?
C9 C7 C10 . . 108.3(4) ?
C10 C7 C8 . . 107.1(4) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C5 . . 118.1(4) ?
C16 C11 C5 . . 121.9(4) ?
C16 C11 C12 . . 120.0(4) ?
C11 C12 H12 . . 119.5 ?
C11 C12 C13 . . 121.0(4) ?
C13 C12 H12 . . 119.5 ?
C12 C13 C18 . . 120.9(4) ?
C14 C13 C12 . . 118.9(4) ?
C14 C13 C18 . . 120.0(4) ?
C13 C14 H14 . . 120.3 ?
C13 C14 C15 . . 119.5(4) ?
C15 C14 H14 . . 120.3 ?
C14 C15 H15 . . 119.1 ?
C16 C15 C14 . . 121.8(4) ?
C16 C15 H15 . . 119.1 ?
C11 C16 C17 . . 121.4(4) ?
C15 C16 C11 . . 118.8(4) ?
C15 C16 C17 . . 119.8(4) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N7 C18 C13 . . 126.1(4) ?
N8 C18 N7 . . 108.2(4) ?
N8 C18 C13 . . 125.6(4) ?
N8 C19 C20 . . 100.8(3) ?
N8 C19 C21 . . 109.0(4) ?
N8 C19 C22 . . 106.1(4) ?
C21 C19 C20 . . 115.0(4) ?
C21 C19 C22 . . 110.9(4) ?
C22 C19 C20 . . 113.9(4) ?
N7 C20 C19 . . 100.6(3) ?
N7 C20 C23 . . 106.6(4) ?
N7 C20 C24 . . 109.6(4) ?
C23 C20 C19 . . 114.1(4) ?
C23 C20 C24 . . 109.8(4) ?
C24 C20 C19 . . 115.3(4) ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C20 C24 H24A . . 109.5 ?
C20 C24 H24B . . 109.5 ?
C20 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N1 C25 C26 . . 109.4(4) ?
N1 C25 C28 . . 123.9(4) ?
C26 C25 C28 . . 126.5(4) ?
C25 C26 H26 . . 126.8 ?
C27 C26 C25 . . 106.4(4) ?
C27 C26 H26 . . 126.8 ?
N2 C27 C26 . . 108.1(4) ?
N2 C27 C37 . . 122.8(4) ?
C26 C27 C37 . . 129.0(4) ?
C29 C28 C25 . . 122.2(4) ?
C33 C28 C25 . . 120.1(4) ?
C33 C28 C29 . . 117.6(5) ?
C28 C29 H29 . . 119.4 ?
C30 C29 C28 . . 121.2(5) ?
C30 C29 H29 . . 119.4 ?
C29 C30 H30 . . 119.6 ?
C29 C30 C31 . . 120.8(5) ?
C31 C30 H30 . . 119.6 ?
C30 C31 C34 . . 116.8(5) ?
C32 C31 C30 . . 118.0(5) ?
C32 C31 C34 . . 125.1(6) ?
C31 C32 H32 . . 119.4 ?
C33 C32 C31 . . 121.1(6) ?
C33 C32 H32 . . 119.4 ?
C28 C33 C32 . . 121.2(5) ?
C28 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C31 C34 H34 . . 107.2 ?
C31 C34 C35 . . 114.4(5) ?
C35 C34 H34 . . 107.2 ?
C36 C34 C31 . . 112.3(6) ?
C36 C34 H34 . . 107.2 ?
C36 C34 C35 . . 108.3(7) ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35B . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C27 C37 H37A . . 109.5 ?
C27 C37 H37B . . 109.5 ?
C27 C37 H37C . . 109.5 ?
H37A C37 H37B . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N3 C38 C39 . . 109.6(4) ?
N3 C38 C41 . . 121.2(4) ?
C39 C38 C41 . . 129.1(4) ?
C38 C39 H39 . . 126.9 ?
C40 C39 C38 . . 106.2(4) ?
C40 C39 H39 . . 126.9 ?
N4 C40 C39 . . 107.0(4) ?
N4 C40 C50 . . 123.9(4) ?
C39 C40 C50 . . 129.1(4) ?
C42 C41 C38 . . 120.2(4) ?
C46 C41 C38 . . 122.3(4) ?
C46 C41 C42 . . 117.5(4) ?
C41 C42 H42 . . 119.4 ?
C43 C42 C41 . . 121.2(4) ?
C43 C42 H42 . . 119.4 ?
C42 C43 H43 . . 119.5 ?
C42 C43 C44 . . 121.0(4) ?
C44 C43 H43 . . 119.5 ?
C43 C44 C47 . . 120.8(4) ?
C45 C44 C43 . . 117.1(4) ?
C45 C44 C47 . . 122.0(4) ?
C44 C45 H45 . . 119.1 ?
C46 C45 C44 . . 121.8(4) ?
C46 C45 H45 . . 119.1 ?
C41 C46 H46 . . 119.3 ?
C45 C46 C41 . . 121.4(4) ?
C45 C46 H46 . . 119.3 ?
C44 C47 H47 . . 108.3 ?
C48 C47 C44 . . 107.3(4) ?
C48 C47 H47 . . 108.3 ?
C49 C47 C44 . . 114.1(4) ?
C49 C47 H47 . . 108.3 ?
C49 C47 C48 . . 110.4(6) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48B . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C40 C50 H50A . . 109.5 ?
C40 C50 H50B . . 109.5 ?
C40 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
N5 C51 C52 . . 108.9(4) ?
N5 C51 C54 . . 122.7(4) ?
C52 C51 C54 . . 128.3(4) ?
C51 C52 H52 . . 126.6 ?
C53 C52 C51 . . 106.8(4) ?
C53 C52 H52 . . 126.6 ?
N6 C53 C52 . . 107.5(4) ?
N6 C53 C63 . . 123.0(5) ?
C52 C53 C63 . . 129.5(4) ?
C55 C54 C51 . . 121.7(4) ?
C55 C54 C59 . . 117.6(5) ?
C59 C54 C51 . . 120.7(4) ?
C54 C55 H55 . . 119.3 ?
C56 C55 C54 . . 121.4(5) ?
C56 C55 H55 . . 119.3 ?
C55 C56 H56 . . 119.2 ?
C57 C56 C55 . . 121.5(5) ?
C57 C56 H56 . . 119.2 ?
C56 C57 C58 . . 117.5(5) ?
C56 C57 C60 . . 118.8(5) ?
C58 C57 C60 . . 123.7(5) ?
C57 C58 H58 . . 118.9 ?
C57 C58 C59 . . 122.2(5) ?
C59 C58 H58 . . 118.9 ?
C54 C59 H59 . . 120.1 ?
C58 C59 C54 . . 119.7(5) ?
C58 C59 H59 . . 120.1 ?
C57 C60 H60 . . 108.6 ?
C57 C60 H60A . . 112.3 ?
C57 C60 C61 . . 108.4(5) ?
C57 C60 C61A . . 120.5(8) ?
C57 C60 C62A . . 102.6(7) ?
C61 C60 H60 . . 108.6 ?
C62 C60 C57 . . 113.6(5) ?
C62 C60 H60 . . 108.6 ?
C62 C60 C61 . . 108.9(6) ?
C61A C60 H60A . . 112.3 ?
C61A C60 C62A . . 94.7(10) ?
C62A C60 H60A . . 112.3 ?
C60 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
C60 C61 H61C . . 109.5 ?
H61A C61 H61B . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C60 C62 H62A . . 109.5 ?
C60 C62 H62B . . 109.5 ?
C60 C62 H62C . . 109.5 ?
H62A C62 H62B . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C60 C61A H61D . . 109.5 ?
C60 C61A H61E . . 109.5 ?
C60 C61A H61F . . 109.5 ?
H61D C61A H61E . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
C60 C62A H62D . . 109.5 ?
C60 C62A H62E . . 109.5 ?
C60 C62A H62F . . 109.5 ?
H62D C62A H62E . . 109.5 ?
H62D C62A H62F . . 109.5 ?
H62E C62A H62F . . 109.5 ?
C53 C63 H63A . . 109.5 ?
C53 C63 H63B . . 109.5 ?
C53 C63 H63C . . 109.5 ?
H63A C63 H63B . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
N2 B1 N4 . . 109.5(4) ?
N2 B1 N6 . . 107.9(3) ?
N2 B1 H1 . . 109.5 ?
N4 B1 N6 . . 111.1(4) ?
N4 B1 H1 . . 109.5 ?
N6 B1 H1 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.976(3) ?
Zn1 O2 . 2.151(3) ?
Zn1 N1 . 2.204(3) ?
Zn1 N3 . 2.031(4) ?
Zn1 N5 . 2.051(4) ?
O1 C1 . 1.287(5) ?
O2 C2 . 1.259(4) ?
O3 N7 . 1.278(5) ?
O4 N8 . 1.282(5) ?
N1 N2 . 1.384(5) ?
N1 C25 . 1.338(5) ?
N2 C27 . 1.353(5) ?
N2 B1 . 1.542(6) ?
N3 N4 . 1.357(5) ?
N3 C38 . 1.338(5) ?
N4 C40 . 1.368(6) ?
N4 B1 . 1.544(6) ?
N5 N6 . 1.370(5) ?
N5 C51 . 1.346(6) ?
N6 C53 . 1.353(6) ?
N6 B1 . 1.545(6) ?
N7 C18 . 1.352(5) ?
N7 C20 . 1.500(5) ?
N8 C18 . 1.347(5) ?
N8 C19 . 1.506(6) ?
C1 C2 . 1.471(6) ?
C1 C6 . 1.409(6) ?
C2 C3 . 1.446(5) ?
C3 C4 . 1.375(6) ?
C3 C7 . 1.531(6) ?
C4 H4 . 0.95 ?
C4 C5 . 1.435(6) ?
C5 C6 . 1.375(6) ?
C5 C11 . 1.497(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.546(6) ?
C7 C9 . 1.528(7) ?
C7 C10 . 1.533(6) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.393(6) ?
C11 C16 . 1.390(6) ?
C12 H12 . 0.95 ?
C12 C13 . 1.395(6) ?
C13 C14 . 1.389(6) ?
C13 C18 . 1.471(6) ?
C14 H14 . 0.95 ?
C14 C15 . 1.394(6) ?
C15 H15 . 0.95 ?
C15 C16 . 1.380(6) ?
C16 C17 . 1.504(6) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C19 C20 . 1.543(6) ?
C19 C21 . 1.520(6) ?
C19 C22 . 1.527(7) ?
C20 C23 . 1.517(6) ?
C20 C24 . 1.519(6) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.406(6) ?
C25 C28 . 1.472(6) ?
C26 H26 . 0.95 ?
C26 C27 . 1.361(6) ?
C27 C37 . 1.497(6) ?
C28 C29 . 1.396(7) ?
C28 C33 . 1.380(7) ?
C29 H29 . 0.95 ?
C29 C30 . 1.379(7) ?
C30 H30 . 0.95 ?
C30 C31 . 1.387(8) ?
C31 C32 . 1.385(8) ?
C31 C34 . 1.485(7) ?
C32 H32 . 0.95 ?
C32 C33 . 1.382(7) ?
C33 H33 . 0.95 ?
C34 H34 . 1.0 ?
C34 C35 . 1.514(6) ?
C34 C36 . 1.483(6) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.398(6) ?
C38 C41 . 1.472(6) ?
C39 H39 . 0.95 ?
C39 C40 . 1.378(6) ?
C40 C50 . 1.489(6) ?
C41 C42 . 1.392(6) ?
C41 C46 . 1.385(6) ?
C42 H42 . 0.95 ?
C42 C43 . 1.381(6) ?
C43 H43 . 0.95 ?
C43 C44 . 1.399(6) ?
C44 C45 . 1.383(7) ?
C44 C47 . 1.521(6) ?
C45 H45 . 0.95 ?
C45 C46 . 1.373(6) ?
C46 H46 . 0.95 ?
C47 H47 . 1.0 ?
C47 C48 . 1.516(8) ?
C47 C49 . 1.499(9) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.396(6) ?
C51 C54 . 1.471(6) ?
C52 H52 . 0.95 ?
C52 C53 . 1.372(7) ?
C53 C63 . 1.495(7) ?
C54 C55 . 1.388(6) ?
C54 C59 . 1.398(7) ?
C55 H55 . 0.95 ?
C55 C56 . 1.382(6) ?
C56 H56 . 0.95 ?
C56 C57 . 1.372(7) ?
C57 C58 . 1.380(7) ?
C57 C60 . 1.512(7) ?
C58 H58 . 0.95 ?
C58 C59 . 1.395(7) ?
C59 H59 . 0.95 ?
C60 H60 . 1.0 ?
C60 H60A . 1.0 ?
C60 C61 . 1.561(6) ?
C60 C62 . 1.497(6) ?
C60 C61A . 1.534(7) ?
C60 C62A . 1.572(7) ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C61A H61D . 0.98 ?
C61A H61E . 0.98 ?
C61A H61F . 0.98 ?
C62A H62D . 0.98 ?
C62A H62E . 0.98 ?
C62A H62F . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
B1 H1 . 1.0 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 O1 C1 C2 . . . . -9.0(5) ?
Zn1 O1 C1 C6 . . . . 168.1(3) ?
Zn1 O2 C2 C1 . . . . 4.4(4) ?
Zn1 O2 C2 C3 . . . . -174.1(3) ?
Zn1 N1 N2 C27 . . . . 178.7(3) ?
Zn1 N1 N2 B1 . . . . -9.1(4) ?
Zn1 N1 C25 C26 . . . . -177.2(4) ?
Zn1 N1 C25 C28 . . . . 7.4(7) ?
Zn1 N3 N4 C40 . . . . 163.3(3) ?
Zn1 N3 N4 B1 . . . . -13.5(5) ?
Zn1 N3 C38 C39 . . . . -158.5(3) ?
Zn1 N3 C38 C41 . . . . 23.4(6) ?
Zn1 N5 N6 C53 . . . . -177.7(3) ?
Zn1 N5 N6 B1 . . . . 6.6(4) ?
Zn1 N5 C51 C52 . . . . 176.2(3) ?
Zn1 N5 C51 C54 . . . . -6.8(7) ?
O1 C1 C2 O2 . . . . 2.6(6) ?
O1 C1 C2 C3 . . . . -178.8(4) ?
O1 C1 C6 C5 . . . . -178.9(4) ?
O2 C2 C3 C4 . . . . 175.8(4) ?
O2 C2 C3 C7 . . . . -1.4(6) ?
O3 N7 C18 N8 . . . . 178.2(4) ?
O3 N7 C18 C13 . . . . -4.4(7) ?
O3 N7 C20 C19 . . . . 167.8(4) ?
O3 N7 C20 C23 . . . . -72.9(5) ?
O3 N7 C20 C24 . . . . 45.8(5) ?
O4 N8 C18 N7 . . . . -176.7(4) ?
O4 N8 C18 C13 . . . . 5.9(7) ?
O4 N8 C19 C20 . . . . 164.5(4) ?
O4 N8 C19 C21 . . . . 43.0(6) ?
O4 N8 C19 C22 . . . . -76.5(5) ?
N1 N2 C27 C26 . . . . -0.7(5) ?
N1 N2 C27 C37 . . . . 176.3(4) ?
N1 N2 B1 N4 . . . . 66.0(5) ?
N1 N2 B1 N6 . . . . -55.0(5) ?
N1 C25 C26 C27 . . . . -0.9(5) ?
N1 C25 C28 C29 . . . . 30.4(6) ?
N1 C25 C28 C33 . . . . -154.5(4) ?
N2 N1 C25 C26 . . . . 0.5(5) ?
N2 N1 C25 C28 . . . . -174.9(4) ?
N3 N4 C40 C39 . . . . 0.5(5) ?
N3 N4 C40 C50 . . . . -179.9(5) ?
N3 N4 B1 N2 . . . . -53.1(5) ?
N3 N4 B1 N6 . . . . 66.0(5) ?
N3 C38 C39 C40 . . . . -0.1(5) ?
N3 C38 C41 C42 . . . . 27.2(6) ?
N3 C38 C41 C46 . . . . -152.3(4) ?
N4 N3 C38 C39 . . . . 0.4(5) ?
N4 N3 C38 C41 . . . . -177.7(4) ?
N5 N6 C53 C52 . . . . 0.8(5) ?
N5 N6 C53 C63 . . . . -177.7(4) ?
N5 N6 B1 N2 . . . . 59.0(5) ?
N5 N6 B1 N4 . . . . -61.0(5) ?
N5 C51 C52 C53 . . . . 0.3(5) ?
N5 C51 C54 C55 . . . . -29.3(6) ?
N5 C51 C54 C59 . . . . 153.0(4) ?
N6 N5 C51 C52 . . . . 0.2(5) ?
N6 N5 C51 C54 . . . . 177.3(4) ?
N8 C19 C20 N7 . . . . 23.4(4) ?
N8 C19 C20 C23 . . . . -90.3(4) ?
N8 C19 C20 C24 . . . . 141.2(4) ?
C1 C2 C3 C4 . . . . -2.7(6) ?
C1 C2 C3 C7 . . . . -179.9(4) ?
C2 C1 C6 C5 . . . . -1.8(6) ?
C2 C3 C4 C5 . . . . -0.7(7) ?
C2 C3 C7 C8 . . . . -59.2(5) ?
C2 C3 C7 C9 . . . . 62.0(5) ?
C2 C3 C7 C10 . . . . -177.7(4) ?
C3 C4 C5 C6 . . . . 2.9(7) ?
C3 C4 C5 C11 . . . . -174.6(4) ?
C4 C3 C7 C8 . . . . 123.8(5) ?
C4 C3 C7 C9 . . . . -115.1(5) ?
C4 C3 C7 C10 . . . . 5.3(7) ?
C4 C5 C6 C1 . . . . -1.5(6) ?
C4 C5 C11 C12 . . . . 90.8(5) ?
C4 C5 C11 C16 . . . . -87.9(5) ?
C5 C11 C12 C13 . . . . -176.8(4) ?
C5 C11 C16 C15 . . . . 176.5(4) ?
C5 C11 C16 C17 . . . . -3.0(7) ?
C6 C1 C2 O2 . . . . -174.6(4) ?
C6 C1 C2 C3 . . . . 4.0(6) ?
C6 C5 C11 C12 . . . . -86.6(5) ?
C6 C5 C11 C16 . . . . 94.7(5) ?
C7 C3 C4 C5 . . . . 176.4(4) ?
C11 C5 C6 C1 . . . . 175.8(4) ?
C11 C12 C13 C14 . . . . -0.5(6) ?
C11 C12 C13 C18 . . . . 175.4(4) ?
C12 C11 C16 C15 . . . . -2.2(7) ?
C12 C11 C16 C17 . . . . 178.4(5) ?
C12 C13 C14 C15 . . . . -0.5(7) ?
C12 C13 C18 N7 . . . . -163.0(4) ?
C12 C13 C18 N8 . . . . 14.0(7) ?
C13 C14 C15 C16 . . . . 0.2(7) ?
C14 C13 C18 N7 . . . . 12.9(7) ?
C14 C13 C18 N8 . . . . -170.1(4) ?
C14 C15 C16 C11 . . . . 1.2(7) ?
C14 C15 C16 C17 . . . . -179.4(5) ?
C16 C11 C12 C13 . . . . 1.9(6) ?
C18 N7 C20 C19 . . . . -19.9(5) ?
C18 N7 C20 C23 . . . . 99.4(4) ?
C18 N7 C20 C24 . . . . -141.8(4) ?
C18 N8 C19 C20 . . . . -22.6(5) ?
C18 N8 C19 C21 . . . . -144.1(4) ?
C18 N8 C19 C22 . . . . 96.4(5) ?
C18 C13 C14 C15 . . . . -176.5(4) ?
C19 N8 C18 N7 . . . . 11.0(5) ?
C19 N8 C18 C13 . . . . -166.4(4) ?
C20 N7 C18 N8 . . . . 6.5(5) ?
C20 N7 C18 C13 . . . . -176.2(4) ?
C21 C19 C20 N7 . . . . 140.5(4) ?
C21 C19 C20 C23 . . . . 26.8(6) ?
C21 C19 C20 C24 . . . . -101.7(5) ?
C22 C19 C20 N7 . . . . -89.8(4) ?
C22 C19 C20 C23 . . . . 156.5(4) ?
C22 C19 C20 C24 . . . . 28.0(6) ?
C25 N1 N2 C27 . . . . 0.1(4) ?
C25 N1 N2 B1 . . . . 172.3(4) ?
C25 C26 C27 N2 . . . . 1.0(5) ?
C25 C26 C27 C37 . . . . -175.8(4) ?
C25 C28 C29 C30 . . . . 175.6(4) ?
C25 C28 C33 C32 . . . . -174.7(5) ?
C26 C25 C28 C29 . . . . -144.2(4) ?
C26 C25 C28 C33 . . . . 30.9(7) ?
C27 N2 B1 N4 . . . . -123.4(4) ?
C27 N2 B1 N6 . . . . 115.6(5) ?
C28 C25 C26 C27 . . . . 174.3(4) ?
C28 C29 C30 C31 . . . . -2.1(8) ?
C29 C28 C33 C32 . . . . 0.6(8) ?
C29 C30 C31 C32 . . . . 2.7(8) ?
C29 C30 C31 C34 . . . . -173.8(5) ?
C30 C31 C32 C33 . . . . -1.7(9) ?
C30 C31 C34 C35 . . . . 82.6(8) ?
C30 C31 C34 C36 . . . . -153.5(7) ?
C31 C32 C33 C28 . . . . 0.0(9) ?
C32 C31 C34 C35 . . . . -93.5(8) ?
C32 C31 C34 C36 . . . . 30.4(10) ?
C33 C28 C29 C30 . . . . 0.4(7) ?
C34 C31 C32 C33 . . . . 174.4(5) ?
C38 N3 N4 C40 . . . . -0.6(5) ?
C38 N3 N4 B1 . . . . -177.4(4) ?
C38 C39 C40 N4 . . . . -0.2(5) ?
C38 C39 C40 C50 . . . . -179.8(5) ?
C38 C41 C42 C43 . . . . -177.2(4) ?
C38 C41 C46 C45 . . . . 178.5(4) ?
C39 C38 C41 C42 . . . . -150.5(5) ?
C39 C38 C41 C46 . . . . 30.0(7) ?
C40 N4 B1 N2 . . . . 130.8(5) ?
C40 N4 B1 N6 . . . . -110.1(5) ?
C41 C38 C39 C40 . . . . 177.8(4) ?
C41 C42 C43 C44 . . . . -1.2(8) ?
C42 C41 C46 C45 . . . . -1.0(7) ?
C42 C43 C44 C45 . . . . -1.2(7) ?
C42 C43 C44 C47 . . . . 175.3(5) ?
C43 C44 C45 C46 . . . . 2.5(8) ?
C43 C44 C47 C48 . . . . -71.4(6) ?
C43 C44 C47 C49 . . . . 51.3(7) ?
C44 C45 C46 C41 . . . . -1.4(8) ?
C45 C44 C47 C48 . . . . 105.0(6) ?
C45 C44 C47 C49 . . . . -132.4(6) ?
C46 C41 C42 C43 . . . . 2.3(7) ?
C47 C44 C45 C46 . . . . -174.0(5) ?
C51 N5 N6 C53 . . . . -0.6(5) ?
C51 N5 N6 B1 . . . . -176.4(4) ?
C51 C52 C53 N6 . . . . -0.6(5) ?
C51 C52 C53 C63 . . . . 177.7(5) ?
C51 C54 C55 C56 . . . . -177.8(4) ?
C51 C54 C59 C58 . . . . 177.2(4) ?
C52 C51 C54 C55 . . . . 147.2(5) ?
C52 C51 C54 C59 . . . . -30.5(7) ?
C53 N6 B1 N2 . . . . -115.8(5) ?
C53 N6 B1 N4 . . . . 124.2(5) ?
C54 C51 C52 C53 . . . . -176.6(4) ?
C54 C55 C56 C57 . . . . 1.0(7) ?
C55 C54 C59 C58 . . . . -0.6(7) ?
C55 C56 C57 C58 . . . . -1.2(8) ?
C55 C56 C57 C60 . . . . -179.2(5) ?
C56 C57 C58 C59 . . . . 0.6(8) ?
C56 C57 C60 C61 . . . . 92.1(6) ?
C56 C57 C60 C62 . . . . -146.7(6) ?
C56 C57 C60 C61A . . . . 161.2(10) ?
C56 C57 C60 C62A . . . . -95.4(9) ?
C57 C58 C59 C54 . . . . 0.3(8) ?
C58 C57 C60 C61 . . . . -85.7(7) ?
C58 C57 C60 C62 . . . . 35.5(8) ?
C58 C57 C60 C61A . . . . -16.6(12) ?
C58 C57 C60 C62A . . . . 86.8(9) ?
C59 C54 C55 C56 . . . . 0.0(7) ?
C60 C57 C58 C59 . . . . 178.5(5) ?
B1 N2 C27 C26 . . . . -172.2(4) ?
B1 N2 C27 C37 . . . . 4.8(7) ?
B1 N4 C40 C39 . . . . 176.9(4) ?
B1 N4 C40 C50 . . . . -3.6(8) ?
B1 N6 C53 C52 . . . . 176.0(4) ?
B1 N6 C53 C63 . . . . -2.5(7) ?
