#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:57:46 +0300 (Wed, 05 May 2021) $
#$Revision: 264934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060509.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_7060509
loop_
_publ_author_name
'Zhang, Guang-Wei'
'Xiang, Jia-Yin'
'Zhong, Tao-Tao'
'Zhi, Xin-Ru'
'Gao, Chuang'
'Huang, Wei'
'Yuan, Shuai'
'Xie, Ling-Hai'
'Huang, Wei'
_publ_section_title
;
 Iodide ion receptors: shape-persistent macrocycles of syn/anti
 configurations
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6796
_journal_page_last               6802
_journal_paper_doi               10.1039/D1NJ00247C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C78 H70 N2 O2'
_chemical_formula_sum            'C78 H70 N2 O2'
_chemical_formula_weight         1067.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2514(3)
_cell_length_b                   16.3136(3)
_cell_length_c                   36.1817(6)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      3.63
_cell_volume                     12543.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            131204
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.391
_diffrn_reflns_theta_min         3.208
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         11461
_refine_ls_number_restraints     3122
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0010P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8956
_reflns_number_total             11461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00247c2.cif
_cod_data_source_block           ba_a
_cod_depositor_comments          'Adding full bibliography for 7060509.cif.'
_cod_database_code               7060509
_shelx_shelxl_version_number     2016/6
_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_min   0.896
_shelx_estimated_absorpt_t_max   0.905
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'
'-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
N1 N 0.3917(2) 0.5847(3) 0.49909(13) 0.0613(11) Uani 1 1 d . U . . .
H1N H 0.378954 0.609608 0.478856 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3563(3) 0.5300(3) 0.51954(15) 0.0550(10) Uani 1 1 d . U . . .
N2 N 0.6238(2) 0.1640(3) 0.49564(13) 0.0604(11) Uani 1 1 d . U . . .
H2N H 0.638073 0.141784 0.475102 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2979(3) 0.4966(3) 0.51245(15) 0.0566(11) Uani 1 1 d . U . . .
H2 H 0.274817 0.511201 0.490937 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2739(3) 0.4409(3) 0.53785(14) 0.0552(10) Uani 1 1 d . U . . .
H3 H 0.234203 0.416436 0.533114 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3062(2) 0.4196(3) 0.57017(14) 0.0539(9) Uani 1 1 d . U . . .
C5 C 0.3657(2) 0.4526(3) 0.57631(15) 0.0547(10) Uani 1 1 d . U . . .
H5 H 0.388494 0.438657 0.598016 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3918(3) 0.5061(3) 0.55057(14) 0.0534(10) Uani 1 1 d . U . . .
C7 C 0.4526(3) 0.5467(3) 0.54758(15) 0.0549(10) Uani 1 1 d . U . . .
C8 C 0.5085(2) 0.5402(3) 0.56746(15) 0.0558(10) Uani 1 1 d . U . . .
H8 H 0.510079 0.508039 0.589337 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5623(3) 0.5811(3) 0.55505(15) 0.0578(11) Uani 1 1 d . U . . .
C10 C 0.5575(3) 0.6307(3) 0.52348(16) 0.0616(11) Uani 1 1 d . U . . .
H10 H 0.593568 0.660250 0.515499 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5026(3) 0.6380(3) 0.50368(16) 0.0619(11) Uani 1 1 d . U . . .
H11 H 0.500507 0.672175 0.482456 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4507(3) 0.5944(3) 0.51541(15) 0.0568(11) Uani 1 1 d . U . . .
C13 C 0.6253(3) 0.5641(3) 0.57167(15) 0.0566(10) Uani 1 1 d . U . . .
C14 C 0.6390(3) 0.4859(3) 0.58512(14) 0.0548(10) Uani 1 1 d . U . . .
H14 H 0.606249 0.447147 0.588780 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7008(2) 0.4651(3) 0.59310(14) 0.0534(9) Uani 1 1 d . U . . .
C16 C 0.7495(3) 0.5218(3) 0.58889(14) 0.0559(10) Uani 1 1 d . U . . .
C18 C 0.6741(3) 0.6218(3) 0.56928(15) 0.0597(11) Uani 1 1 d . U . . .
H18 H 0.664385 0.675966 0.561530 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7357(3) 0.6026(3) 0.57781(15) 0.0588(11) Uani 1 1 d . U . . .
H17 H 0.767972 0.642785 0.576240 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8099(3) 0.4808(3) 0.59322(15) 0.0566(10) Uani 1 1 d . U . . .
C20 C 0.8711(3) 0.5105(3) 0.58951(15) 0.0605(11) Uani 1 1 d . U . . .
H20 H 0.878673 0.566731 0.584253 0.073 Uiso 1 1 calc R U . . .
C21 C 0.9209(3) 0.4560(4) 0.59369(16) 0.0662(13) Uani 1 1 d . U . . .
H21 H 0.962967 0.475403 0.592050 0.079 Uiso 1 1 calc R U . . .
C22 C 0.9099(3) 0.3750(4) 0.60012(17) 0.0677(13) Uani 1 1 d . U . . .
H22 H 0.944570 0.338537 0.602111 0.081 Uiso 1 1 calc R U . . .
C23 C 0.8494(3) 0.3443(4) 0.60383(15) 0.0619(11) Uani 1 1 d . U . . .
H23 H 0.842417 0.287774 0.608721 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7986(2) 0.3988(3) 0.60017(14) 0.0547(10) Uani 1 1 d . U . . .
C25 C 0.7280(2) 0.3808(3) 0.60251(14) 0.0539(9) Uani 1 1 d . U . . .
C26 C 0.7040(3) 0.3191(3) 0.57374(14) 0.0539(9) Uani 1 1 d . U . . .
C27 C 0.6450(2) 0.2838(3) 0.57796(14) 0.0524(10) Uani 1 1 d . U . . .
H27 H 0.621171 0.294171 0.599665 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6206(2) 0.2329(3) 0.55026(14) 0.0508(10) Uani 1 1 d . U . . .
C29 C 0.6574(3) 0.2162(3) 0.51869(14) 0.0538(10) Uani 1 1 d . U . . .
C30 C 0.7168(3) 0.2519(3) 0.51408(14) 0.0556(11) Uani 1 1 d . U . . .
H30 H 0.741313 0.240689 0.492698 0.067 Uiso 1 1 calc R U . . .
C31 C 0.7388(3) 0.3030(3) 0.54097(14) 0.0550(10) Uani 1 1 d . U . . .
H31 H 0.778573 0.328635 0.537710 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5607(2) 0.1930(3) 0.54472(14) 0.0521(10) Uani 1 1 d . U . . .
C33 C 0.5033(2) 0.1950(3) 0.56369(15) 0.0539(10) Uani 1 1 d . U . . .
H33 H 0.500642 0.221103 0.587111 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4502(3) 0.1589(3) 0.54823(15) 0.0564(10) Uani 1 1 d . U . . .
C35 C 0.4566(3) 0.1162(3) 0.51459(16) 0.0607(11) Uani 1 1 d . U . . .
H35 H 0.420777 0.089757 0.504362 0.073 Uiso 1 1 calc R U . . .
C36 C 0.5131(3) 0.1116(3) 0.49603(16) 0.0596(11) Uani 1 1 d . U . . .
H36 H 0.516721 0.080825 0.473835 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5640(3) 0.1525(3) 0.51037(15) 0.0554(10) Uani 1 1 d . U . . .
C38 C 0.3864(3) 0.1741(3) 0.56367(15) 0.0577(11) Uani 1 1 d . U . . .
C39 C 0.3704(3) 0.2515(3) 0.57744(15) 0.0571(10) Uani 1 1 d . U . . .
H39 H 0.402247 0.291748 0.580663 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3091(3) 0.2702(3) 0.58636(14) 0.0544(9) Uani 1 1 d . U . . .
C41 C 0.2618(3) 0.2121(3) 0.58247(15) 0.0568(10) Uani 1 1 d . U . . .
C42 C 0.2767(3) 0.1331(3) 0.57122(15) 0.0599(11) Uani 1 1 d . U . . .
H42 H 0.244949 0.092113 0.569964 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3382(3) 0.1147(3) 0.56185(15) 0.0605(11) Uani 1 1 d . U . . .
H43 H 0.348273 0.060713 0.553993 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2007(3) 0.2510(3) 0.58798(14) 0.0562(10) Uani 1 1 d . U . . .
C45 C 0.1403(3) 0.2194(3) 0.58621(15) 0.0588(11) Uani 1 1 d . U . . .
H45 H 0.133643 0.162544 0.582151 0.071 Uiso 1 1 calc R U . . .
C46 C 0.0899(3) 0.2720(4) 0.59045(15) 0.0630(12) Uani 1 1 d . U . . .
H46 H 0.048230 0.251265 0.588730 0.076 Uiso 1 1 calc R U . . .
C47 C 0.0995(3) 0.3554(4) 0.59724(15) 0.0630(12) Uani 1 1 d . U . . .
H47 H 0.064483 0.390859 0.600437 0.076 Uiso 1 1 calc R U . . .
C48 C 0.1605(3) 0.3867(3) 0.59932(15) 0.0598(11) Uani 1 1 d . U . . .
H48 H 0.167100 0.443365 0.604048 0.072 Uiso 1 1 calc R U . . .
C49 C 0.2110(3) 0.3349(3) 0.59447(14) 0.0554(10) Uani 1 1 d . U . . .
C50 C 0.2818(3) 0.3548(3) 0.59692(15) 0.0560(10) Uani 1 1 d . U . . .
C51 C 0.7120(3) 0.3516(3) 0.64222(15) 0.0582(10) Uani 1 1 d . U . . .
C52 C 0.7225(3) 0.2710(4) 0.65228(16) 0.0658(12) Uani 1 1 d . U . . .
H52 H 0.737361 0.233615 0.634141 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7121(3) 0.2429(4) 0.68782(17) 0.0780(14) Uani 1 1 d . U . . .
H53 H 0.718984 0.186807 0.693715 0.094 Uiso 1 1 calc R U . . .
C54 C 0.6921(3) 0.2960(5) 0.71429(18) 0.0811(14) Uani 1 1 d D U . . .
C55 C 0.6814(3) 0.3761(4) 0.70561(17) 0.0762(14) Uani 1 1 d . U . . .
H55 H 0.666981 0.413075 0.724052 0.091 Uiso 1 1 calc R U . . .
C56 C 0.6918(3) 0.4041(4) 0.66920(16) 0.0655(11) Uani 1 1 d . U . . .
H56 H 0.684694 0.460135 0.663362 0.079 Uiso 1 1 calc R U . . .
O1A O 0.6853(4) 0.2580(4) 0.74847(15) 0.0746(18) Uani 0.736(5) 1 d D U P A 1
C58A C 0.6609(5) 0.3085(6) 0.7771(3) 0.0949(18) Uani 0.736(5) 1 d D U P A 1
H58A H 0.619254 0.330328 0.769786 0.114 Uiso 0.736(5) 1 calc R U P A 1
H58B H 0.689484 0.355372 0.781488 0.114 Uiso 0.736(5) 1 calc R U P A 1
C57A C 0.3578(6) 0.1316(10) 0.8199(4) 0.151(3) Uani 0.736(5) 1 d D U P A 1
H57A H 0.358538 0.073108 0.827201 0.181 Uiso 0.736(5) 1 calc R U P A 1
H57B H 0.322029 0.158460 0.832637 0.181 Uiso 0.736(5) 1 calc R U P A 1
C59A C 0.6544(5) 0.2582(7) 0.8124(3) 0.110(2) Uani 0.736(5) 1 d D U P A 1
H59A H 0.696526 0.239546 0.820493 0.132 Uiso 0.736(5) 1 calc R U P A 1
H59B H 0.636635 0.293160 0.832220 0.132 Uiso 0.736(5) 1 calc R U P A 1
C60A C 0.6128(5) 0.1854(7) 0.8068(4) 0.123(2) Uani 0.736(5) 1 d D U P A 1
H60A H 0.618298 0.144621 0.826781 0.147 Uiso 0.736(5) 1 calc R U P A 1
H60B H 0.621001 0.158823 0.782661 0.147 Uiso 0.736(5) 1 calc R U P A 1
C61A C 0.5456(5) 0.2246(8) 0.8079(4) 0.128(2) Uani 0.736(5) 1 d D U P A 1
H61A H 0.541830 0.259596 0.785682 0.153 Uiso 0.736(5) 1 calc R U P A 1
H61B H 0.544777 0.261853 0.829521 0.153 Uiso 0.736(5) 1 calc R U P A 1
C62A C 0.4843(5) 0.1715(9) 0.8099(4) 0.144(2) Uani 0.736(5) 1 d D U P A 1
H62A H 0.470625 0.168795 0.783774 0.173 Uiso 0.736(5) 1 calc R U P A 1
H62B H 0.500540 0.116020 0.815590 0.173 Uiso 0.736(5) 1 calc R U P A 1
C63A C 0.4214(5) 0.1743(10) 0.8312(4) 0.151(3) Uani 0.736(5) 1 d D U P A 1
H63A H 0.411292 0.233174 0.834060 0.182 Uiso 0.736(5) 1 calc R U P A 1
H63B H 0.431153 0.153855 0.856363 0.182 Uiso 0.736(5) 1 calc R U P A 1
C64A C 0.3502(8) 0.1394(11) 0.7776(4) 0.180(4) Uani 0.736(5) 1 d D U P A 1
H64A H 0.383259 0.107678 0.765277 0.270 Uiso 0.736(5) 1 calc R U P A 1
H64B H 0.353588 0.197111 0.770441 0.270 Uiso 0.736(5) 1 calc R U P A 1
H64C H 0.308872 0.118180 0.770277 0.270 Uiso 0.736(5) 1 calc R U P A 1
O1B O 0.6703(15) 0.3088(15) 0.7511(5) 0.125(8) Uani 0.264(5) 1 d D U P A 2
C58B C 0.6801(18) 0.2303(17) 0.7653(8) 0.106(2) Uani 0.264(5) 1 d D U P A 2
H58C H 0.723388 0.210792 0.760363 0.127 Uiso 0.264(5) 1 calc R U P A 2
H58D H 0.649502 0.190492 0.755166 0.127 Uiso 0.264(5) 1 calc R U P A 2
C57B C 0.3902(13) 0.091(2) 0.8082(9) 0.145(3) Uani 0.264(5) 1 d D U P A 2
H57C H 0.364578 0.041237 0.804776 0.175 Uiso 0.264(5) 1 calc R U P A 2
H57D H 0.385318 0.129606 0.787150 0.175 Uiso 0.264(5) 1 calc R U P A 2
C59B C 0.6692(11) 0.245(2) 0.8069(8) 0.111(2) Uani 0.264(5) 1 d D U P A 2
H59C H 0.680185 0.196265 0.821661 0.133 Uiso 0.264(5) 1 calc R U P A 2
H59D H 0.694146 0.292606 0.815853 0.133 Uiso 0.264(5) 1 calc R U P A 2
C60B C 0.5983(12) 0.2634(16) 0.8089(10) 0.121(2) Uani 0.264(5) 1 d D U P A 2
H60C H 0.580985 0.279349 0.784506 0.145 Uiso 0.264(5) 1 calc R U P A 2
H60D H 0.588427 0.306303 0.827323 0.145 Uiso 0.264(5) 1 calc R U P A 2
C61B C 0.5746(13) 0.1783(18) 0.8212(10) 0.126(2) Uani 0.264(5) 1 d D U P A 2
H61C H 0.603365 0.144633 0.805885 0.151 Uiso 0.264(5) 1 calc R U P A 2
H61D H 0.594384 0.177376 0.845958 0.151 Uiso 0.264(5) 1 calc R U P A 2
C62B C 0.5242(13) 0.1127(19) 0.8282(10) 0.135(2) Uani 0.264(5) 1 d D U P A 2
H62C H 0.520221 0.118370 0.855318 0.162 Uiso 0.264(5) 1 calc R U P A 2
H62D H 0.550448 0.063023 0.824978 0.162 Uiso 0.264(5) 1 calc R U P A 2
C63B C 0.4590(12) 0.0752(19) 0.8197(11) 0.142(3) Uani 0.264(5) 1 d D U P A 2
H63C H 0.470982 0.033826 0.800923 0.170 Uiso 0.264(5) 1 calc R U P A 2
H63D H 0.452195 0.042873 0.842476 0.170 Uiso 0.264(5) 1 calc R U P A 2
C64B C 0.383(2) 0.132(2) 0.8466(9) 0.142(4) Uani 0.264(5) 1 d D U P A 2
H64D H 0.345810 0.109792 0.858979 0.212 Uiso 0.264(5) 1 calc R U P A 2
H64E H 0.378637 0.191224 0.843600 0.212 Uiso 0.264(5) 1 calc R U P A 2
H64F H 0.420579 0.120061 0.861486 0.212 Uiso 0.264(5) 1 calc R U P A 2
C65 C 0.2959(3) 0.3792(4) 0.63732(15) 0.0617(10) Uani 1 1 d . U . . .
C66 C 0.3161(3) 0.3232(4) 0.66339(16) 0.0676(12) Uani 1 1 d . U . . .
H66 H 0.324279 0.268037 0.656511 0.081 Uiso 1 1 calc R U . . .
C67 C 0.3248(3) 0.3489(5) 0.70061(18) 0.0826(14) Uani 1 1 d . U . . .
H67 H 0.338761 0.310737 0.718636 0.099 Uiso 1 1 calc R U . . .
C68 C 0.3129(3) 0.4291(5) 0.71069(19) 0.0842(14) Uani 1 1 d D U . . .
C69 C 0.2916(3) 0.4827(5) 0.68480(18) 0.0812(14) Uani 1 1 d . U . . .
H69 H 0.282237 0.537395 0.691918 0.097 Uiso 1 1 calc R U . . .
C70 C 0.2834(3) 0.4598(4) 0.64860(16) 0.0677(12) Uani 1 1 d . U . . .
H70 H 0.269054 0.498872 0.631046 0.081 Uiso 1 1 calc R U . . .
O2A O 0.3183(8) 0.4706(6) 0.7453(2) 0.089(4) Uani 0.657(5) 1 d D U P B 1
C72A C 0.3417(8) 0.4204(10) 0.7717(4) 0.099(2) Uani 0.657(5) 1 d D U P B 1
H72A H 0.382403 0.396721 0.763827 0.118 Uiso 0.657(5) 1 calc R U P B 1
H72B H 0.311967 0.375158 0.777003 0.118 Uiso 0.657(5) 1 calc R U P B 1
C73A C 0.3504(6) 0.4751(8) 0.8061(4) 0.105(2) Uani 0.657(5) 1 d D U P B 1
H73A H 0.366629 0.442343 0.827047 0.125 Uiso 0.657(5) 1 calc R U P B 1
H73B H 0.309763 0.499855 0.813424 0.125 Uiso 0.657(5) 1 calc R U P B 1
C74A C 0.3984(6) 0.5433(8) 0.7955(4) 0.118(2) Uani 0.657(5) 1 d D U P B 1
H74A H 0.436379 0.513083 0.787433 0.142 Uiso 0.657(5) 1 calc R U P B 1
H74B H 0.380753 0.568386 0.772855 0.142 Uiso 0.657(5) 1 calc R U P B 1
C75A C 0.4236(7) 0.6149(8) 0.8176(4) 0.127(2) Uani 0.657(5) 1 d D U P B 1
H75A H 0.455201 0.592053 0.834820 0.153 Uiso 0.657(5) 1 calc R U P B 1
H75B H 0.388278 0.634868 0.832952 0.153 Uiso 0.657(5) 1 calc R U P B 1
C76A C 0.4540(7) 0.6919(8) 0.7999(4) 0.133(2) Uani 0.657(5) 1 d D U P B 1
H76A H 0.425865 0.712526 0.780252 0.160 Uiso 0.657(5) 1 calc R U P B 1
H76B H 0.494172 0.675573 0.788153 0.160 Uiso 0.657(5) 1 calc R U P B 1
C77A C 0.4674(7) 0.7630(8) 0.8276(4) 0.134(2) Uani 0.657(5) 1 d D U P B 1
H77A H 0.492157 0.733038 0.846495 0.161 Uiso 0.657(5) 1 calc R U P B 1
H77B H 0.425236 0.768909 0.838928 0.161 Uiso 0.657(5) 1 calc R U P B 1
C71A C 0.4935(7) 0.8516(8) 0.8336(5) 0.141(3) Uani 0.657(5) 1 d D U P B 1
H71A H 0.462339 0.865953 0.852952 0.169 Uiso 0.657(5) 1 calc R U P B 1
H71B H 0.530490 0.833598 0.848124 0.169 Uiso 0.657(5) 1 calc R U P B 1
C78A C 0.5174(8) 0.9409(8) 0.8287(5) 0.157(4) Uani 0.657(5) 1 d D U P B 1
H78A H 0.485056 0.979325 0.837162 0.235 Uiso 0.657(5) 1 calc R U P B 1
H78B H 0.526432 0.950965 0.802489 0.235 Uiso 0.657(5) 1 calc R U P B 1
H78C H 0.555868 0.948740 0.843188 0.235 Uiso 0.657(5) 1 calc R U P B 1
O2B O 0.3212(16) 0.4345(17) 0.7480(4) 0.120(8) Uani 0.343(5) 1 d D U P B 2
C72B C 0.3576(15) 0.4098(19) 0.7765(7) 0.101(2) Uani 0.343(5) 1 d D U P B 2
H72C H 0.396721 0.386600 0.765939 0.122 Uiso 0.343(5) 1 calc R U P B 2
H72D H 0.335352 0.364419 0.789089 0.122 Uiso 0.343(5) 1 calc R U P B 2
C73B C 0.3769(10) 0.4727(18) 0.8063(8) 0.107(2) Uani 0.343(5) 1 d D U P B 2
H73C H 0.374579 0.444879 0.830631 0.129 Uiso 0.343(5) 1 calc R U P B 2
H73D H 0.344821 0.516726 0.806504 0.129 Uiso 0.343(5) 1 calc R U P B 2
C76B C 0.4996(14) 0.6521(13) 0.8426(6) 0.133(2) Uani 0.343(5) 1 d D U P B 2
H76C H 0.537083 0.646018 0.858635 0.159 Uiso 0.343(5) 1 calc R U P B 2
H76D H 0.461901 0.659469 0.858377 0.159 Uiso 0.343(5) 1 calc R U P B 2
C75B C 0.4920(12) 0.5779(15) 0.8168(7) 0.125(2) Uani 0.343(5) 1 d D U P B 2
H75C H 0.526497 0.541836 0.825438 0.151 Uiso 0.343(5) 1 calc R U P B 2
H75D H 0.507303 0.600528 0.793076 0.151 Uiso 0.343(5) 1 calc R U P B 2
C74B C 0.4429(11) 0.5142(16) 0.8034(7) 0.121(2) Uani 0.343(5) 1 d D U P B 2
H74C H 0.469515 0.464456 0.804319 0.145 Uiso 0.343(5) 1 calc R U P B 2
H74D H 0.442086 0.528854 0.776847 0.145 Uiso 0.343(5) 1 calc R U P B 2
C77B C 0.5075(14) 0.7250(14) 0.8153(8) 0.135(3) Uani 0.343(5) 1 d D U P B 2
H77C H 0.492123 0.696705 0.792899 0.162 Uiso 0.343(5) 1 calc R U P B 2
H77D H 0.553890 0.722157 0.812934 0.162 Uiso 0.343(5) 1 calc R U P B 2
C71B C 0.4992(14) 0.8144(13) 0.8012(8) 0.133(3) Uani 0.343(5) 1 d D U P B 2
H71C H 0.529411 0.809759 0.780460 0.160 Uiso 0.343(5) 1 calc R U P B 2
H71D H 0.457918 0.805175 0.789145 0.160 Uiso 0.343(5) 1 calc R U P B 2
C78B C 0.4955(14) 0.9085(14) 0.8008(9) 0.139(4) Uani 0.343(5) 1 d D U P B 2
H78D H 0.537056 0.931173 0.795097 0.209 Uiso 0.343(5) 1 calc R U P B 2
H78E H 0.481815 0.928061 0.825124 0.209 Uiso 0.343(5) 1 calc R U P B 2
H78F H 0.465238 0.926166 0.781987 0.209 Uiso 0.343(5) 1 calc R U 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1NJ00247C 2021
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
C1 N1 C12 109.6(4) . . ?
C1 N1 H1N 125.2 . . ?
C12 N1 H1N 125.2 . . ?
C2 C1 N1 130.1(5) . . ?
C2 C1 C6 121.5(5) . . ?
N1 C1 C6 108.3(5) . . ?
C29 N2 C37 108.8(4) . . ?
C29 N2 H2N 125.6 . . ?
C37 N2 H2N 125.6 . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C50 118.4(5) . . ?
C3 C4 C50 122.5(5) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C7 133.5(5) . . ?
C1 C6 C7 106.9(5) . . ?
C8 C7 C12 119.7(5) . . ?
C8 C7 C6 133.2(5) . . ?
C12 C7 C6 106.8(5) . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.5(5) . . ?
C8 C9 C13 121.0(5) . . ?
C10 C9 C13 120.0(5) . . ?
C11 C10 C9 122.4(5) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 N1 130.3(5) . . ?
C11 C12 C7 121.3(5) . . ?
N1 C12 C7 108.3(5) . . ?
C14 C13 C18 118.6(5) . . ?
C14 C13 C9 119.9(5) . . ?
C18 C13 C9 120.9(5) . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 C25 128.6(5) . . ?
C16 C15 C25 109.9(4) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 C19 109.7(4) . . ?
C17 C16 C19 130.0(5) . . ?
C17 C18 C13 122.4(5) . . ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
C18 C17 C16 118.2(5) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C24 C19 C20 121.0(5) . . ?
C24 C19 C16 108.1(5) . . ?
C20 C19 C16 130.8(5) . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.8(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.3(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 119.8(5) . . ?
C19 C24 C25 111.4(5) . . ?
C23 C24 C25 128.8(5) . . ?
C15 C25 C24 100.7(4) . . ?
C15 C25 C26 108.2(4) . . ?
C24 C25 C26 114.4(4) . . ?
C15 C25 C51 113.6(4) . . ?
C24 C25 C51 108.9(4) . . ?
C26 C25 C51 110.8(4) . . ?
C27 C26 C31 119.0(5) . . ?
C27 C26 C25 119.8(5) . . ?
C31 C26 C25 120.9(5) . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 C32 133.8(5) . . ?
C29 C28 C32 106.8(4) . . ?
N2 C29 C30 130.3(5) . . ?
N2 C29 C28 108.6(5) . . ?
C30 C29 C28 121.1(5) . . ?
C31 C30 C29 118.6(5) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C26 121.9(5) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
C33 C32 C37 119.1(5) . . ?
C33 C32 C28 133.6(5) . . ?
C37 C32 C28 106.8(5) . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.6(5) . . ?
C33 C34 C38 121.2(5) . . ?
C35 C34 C38 119.7(5) . . ?
C36 C35 C34 122.2(5) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 N2 129.9(5) . . ?
C36 C37 C32 121.5(5) . . ?
N2 C37 C32 108.7(5) . . ?
C39 C38 C43 117.4(5) . . ?
C39 C38 C34 120.3(5) . . ?
C43 C38 C34 122.0(5) . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 C50 127.6(5) . . ?
C41 C40 C50 111.4(5) . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 C44 130.2(5) . . ?
C40 C41 C44 109.5(5) . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C38 121.7(5) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?
C45 C44 C49 120.9(5) . . ?
C45 C44 C41 131.1(5) . . ?
C49 C44 C41 107.9(5) . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C44 119.8(5) . . ?
C48 C49 C50 128.6(5) . . ?
C44 C49 C50 111.5(5) . . ?
C4 C50 C49 116.1(4) . . ?
C4 C50 C65 111.0(4) . . ?
C49 C50 C65 107.3(4) . . ?
C4 C50 C40 109.6(4) . . ?
C49 C50 C40 99.4(4) . . ?
C65 C50 C40 113.1(4) . . ?
C56 C51 C52 117.3(5) . . ?
C56 C51 C25 122.5(5) . . ?
C52 C51 C25 120.1(5) . . ?
C51 C52 C53 122.3(6) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C54 C53 C52 119.5(6) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.1(6) . . ?
C53 C54 O1A 112.0(7) . . ?
C55 C54 O1A 128.0(7) . . ?
C53 C54 O1B 148.5(12) . . ?
C55 C54 O1B 91.2(11) . . ?
C54 C55 C56 119.9(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.8(6) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C54 O1A C58A 115.4(7) . . ?
O1A C58A C59A 109.5(9) . . ?
O1A C58A H58A 109.8 . . ?
C59A C58A H58A 109.8 . . ?
O1A C58A H58B 109.8 . . ?
C59A C58A H58B 109.8 . . ?
H58A C58A H58B 108.2 . . ?
C64A C57A C63A 108.1(10) . . ?
C64A C57A H57A 110.1 . . ?
C63A C57A H57A 110.1 . . ?
C64A C57A H57B 110.1 . . ?
C63A C57A H57B 110.1 . . ?
H57A C57A H57B 108.4 . . ?
C60A C59A C58A 111.5(10) . . ?
C60A C59A H59A 109.3 . . ?
C58A C59A H59A 109.3 . . ?
C60A C59A H59B 109.3 . . ?
C58A C59A H59B 109.3 . . ?
H59A C59A H59B 108.0 . . ?
C59A C60A C61A 102.2(9) . . ?
C59A C60A H60A 111.3 . . ?
C61A C60A H60A 111.3 . . ?
C59A C60A H60B 111.3 . . ?
C61A C60A H60B 111.3 . . ?
H60A C60A H60B 109.2 . . ?
C60A C61A C62A 122.3(10) . . ?
C60A C61A H61A 106.8 . . ?
C62A C61A H61A 106.8 . . ?
C60A C61A H61B 106.8 . . ?
C62A C61A H61B 106.8 . . ?
H61A C61A H61B 106.6 . . ?
C63A C62A C61A 136.6(11) . . ?
C63A C62A H62A 103.0 . . ?
C61A C62A H62A 103.0 . . ?
C63A C62A H62B 103.0 . . ?
C61A C62A H62B 103.0 . . ?
H62A C62A H62B 105.1 . . ?
C62A C63A C57A 126.9(10) . . ?
C62A C63A H63A 105.6 . . ?
C57A C63A H63A 105.6 . . ?
C62A C63A H63B 105.6 . . ?
C57A C63A H63B 105.6 . . ?
H63A C63A H63B 106.1 . . ?
C57A C64A H64A 109.5 . . ?
C57A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C57A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C58B O1B C54 99.3(19) . . ?
O1B C58B C59B 101(2) . . ?
O1B C58B H58C 111.6 . . ?
C59B C58B H58C 111.6 . . ?
O1B C58B H58D 111.6 . . ?
C59B C58B H58D 111.6 . . ?
H58C C58B H58D 109.4 . . ?
C63B C57B C64B 86(3) . . ?
C63B C57B H57C 114.4 . . ?
C64B C57B H57C 114.4 . . ?
C63B C57B H57D 114.4 . . ?
C64B C57B H57D 114.4 . . ?
H57C C57B H57D 111.5 . . ?
C60B C59B C58B 103(3) . . ?
C60B C59B H59C 111.2 . . ?
C58B C59B H59C 111.2 . . ?
C60B C59B H59D 111.2 . . ?
C58B C59B H59D 111.2 . . ?
H59C C59B H59D 109.1 . . ?
C59B C60B C61B 99.2(13) . . ?
C59B C60B H60C 111.9 . . ?
C61B C60B H60C 111.9 . . ?
C59B C60B H60D 111.9 . . ?
C61B C60B H60D 111.9 . . ?
H60C C60B H60D 109.6 . . ?
C62B C61B C60B 154(2) . . ?
C62B C61B H61C 97.8 . . ?
C60B C61B H61C 97.8 . . ?
C62B C61B H61D 97.8 . . ?
C60B C61B H61D 97.8 . . ?
H61C C61B H61D 103.7 . . ?
C61B C62B C63B 150(2) . . ?
C61B C62B H62C 99.1 . . ?
C63B C62B H62C 99.1 . . ?
C61B C62B H62D 99.1 . . ?
C63B C62B H62D 99.1 . . ?
H62C C62B H62D 104.0 . . ?
C57B C63B C62B 147(2) . . ?
C57B C63B H63C 100.1 . . ?
C62B C63B H63C 100.1 . . ?
C57B C63B H63D 100.1 . . ?
C62B C63B H63D 100.1 . . ?
H63C C63B H63D 104.2 . . ?
C57B C64B H64D 109.5 . . ?
C57B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C57B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C66 C65 C70 118.7(5) . . ?
C66 C65 C50 122.5(5) . . ?
C70 C65 C50 118.7(5) . . ?
C65 C66 C67 119.5(6) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C68 C67 C66 120.4(6) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C69 C68 O2B 133.2(14) . . ?
C69 C68 C67 119.2(6) . . ?
O2B C68 C67 107.4(13) . . ?
C69 C68 O2A 109.1(7) . . ?
C67 C68 O2A 131.7(7) . . ?
C68 C69 C70 121.7(7) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C65 120.6(6) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C72A O2A C68 111.3(9) . . ?
O2A C72A C73A 105.3(12) . . ?
O2A C72A H72A 110.7 . . ?
C73A C72A H72A 110.7 . . ?
O2A C72A H72B 110.7 . . ?
C73A C72A H72B 110.7 . . ?
H72A C72A H72B 108.8 . . ?
C72A C73A C74A 107.1(12) . . ?
C72A C73A H73A 110.3 . . ?
C74A C73A H73A 110.3 . . ?
C72A C73A H73B 110.3 . . ?
C74A C73A H73B 110.3 . . ?
H73A C73A H73B 108.5 . . ?
C75A C74A C73A 130.9(12) . . ?
C75A C74A H74A 104.5 . . ?
C73A C74A H74A 104.5 . . ?
C75A C74A H74B 104.5 . . ?
C73A C74A H74B 104.5 . . ?
H74A C74A H74B 105.7 . . ?
C74A C75A C76A 123.8(11) . . ?
C74A C75A H75A 106.4 . . ?
C76A C75A H75A 106.4 . . ?
C74A C75A H75B 106.4 . . ?
C76A C75A H75B 106.4 . . ?
H75A C75A H75B 106.4 . . ?
C75A C76A C77A 114.5(11) . . ?
C75A C76A H76A 108.6 . . ?
C77A C76A H76A 108.6 . . ?
C75A C76A H76B 108.6 . . ?
C77A C76A H76B 108.6 . . ?
H76A C76A H76B 107.6 . . ?
C76A C77A C71A 147.4(14) . . ?
C76A C77A H77A 99.9 . . ?
C71A C77A H77A 99.9 . . ?
C76A C77A H77B 99.9 . . ?
C71A C77A H77B 99.9 . . ?
H77A C77A H77B 104.2 . . ?
C78A C71A C77A 165.3(15) . . ?
C78A C71A H71A 94.6 . . ?
C77A C71A H71A 94.6 . . ?
C78A C71A H71B 94.6 . . ?
C77A C71A H71B 94.6 . . ?
H71A C71A H71B 103.2 . . ?
C71A C78A H78A 109.5 . . ?
C71A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C71A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C72B O2B C68 144(3) . . ?
O2B C72B C73B 119(2) . . ?
O2B C72B H72C 107.5 . . ?
C73B C72B H72C 107.5 . . ?
O2B C72B H72D 107.5 . . ?
C73B C72B H72D 107.5 . . ?
H72C C72B H72D 107.0 . . ?
C72B C73B C74B 119(2) . . ?
C72B C73B H73C 107.7 . . ?
C74B C73B H73C 107.7 . . ?
C72B C73B H73D 107.7 . . ?
C74B C73B H73D 107.7 . . ?
H73C C73B H73D 107.1 . . ?
C75B C76B C77B 103.2(19) . . ?
C75B C76B H76C 111.1 . . ?
C77B C76B H76C 111.1 . . ?
C75B C76B H76D 111.1 . . ?
C77B C76B H76D 111.1 . . ?
H76C C76B H76D 109.1 . . ?
C76B C75B C74B 142(2) . . ?
C76B C75B H75C 101.5 . . ?
C74B C75B H75C 101.5 . . ?
C76B C75B H75D 101.5 . . ?
C74B C75B H75D 101.5 . . ?
H75C C75B H75D 104.6 . . ?
C75B C74B C73B 151(2) . . ?
C75B C74B H74C 98.9 . . ?
C73B C74B H74C 98.9 . . ?
C75B C74B H74D 98.9 . . ?
C73B C74B H74D 98.9 . . ?
H74C C74B H74D 103.9 . . ?
C76B C77B C71B 156(3) . . ?
C76B C77B H77C 97.4 . . ?
C71B C77B H77C 97.4 . . ?
C76B C77B H77D 97.4 . . ?
C71B C77B H77D 97.4 . . ?
H77C C77B H77D 103.6 . . ?
C78B C71B C77B 161(3) . . ?
C78B C71B H71C 95.9 . . ?
C77B C71B H71C 95.9 . . ?
C78B C71B H71D 95.9 . . ?
C77B C71B H71D 95.9 . . ?
H71C C71B H71D 103.3 . . ?
C71B C78B H78D 109.5 . . ?
C71B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C71B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.382(7) . ?
N1 C12 1.395(7) . ?
N1 H1N 0.8800 . ?
C1 C2 1.380(7) . ?
C1 C6 1.407(7) . ?
N2 C29 1.390(6) . ?
N2 C37 1.392(7) . ?
N2 H2N 0.8800 . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C4 C50 1.524(7) . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(7) . ?
C7 C8 1.393(7) . ?
C7 C12 1.401(7) . ?
C8 C9 1.398(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(7) . ?
C9 C13 1.493(7) . ?
C10 C11 1.374(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.397(7) . ?
C13 C18 1.403(7) . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(7) . ?
C15 C25 1.529(7) . ?
C16 C17 1.408(7) . ?
C16 C19 1.456(7) . ?
C18 C17 1.383(7) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C24 1.384(7) . ?
C19 C20 1.395(7) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.532(7) . ?
C25 C26 1.535(7) . ?
C25 C51 1.551(7) . ?
C26 C27 1.387(7) . ?
C26 C31 1.423(7) . ?
C27 C28 1.401(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.411(7) . ?
C28 C32 1.445(7) . ?
C29 C30 1.400(7) . ?
C30 C31 1.364(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.399(7) . ?
C32 C37 1.410(7) . ?
C33 C34 1.391(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(7) . ?
C34 C38 1.488(7) . ?
C35 C36 1.378(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9500 . ?
C38 C39 1.401(7) . ?
C38 C43 1.410(7) . ?
C39 C40 1.376(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(7) . ?
C40 C50 1.545(7) . ?
C41 C42 1.388(7) . ?
C41 C44 1.460(7) . ?
C42 C43 1.384(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.384(7) . ?
C44 C49 1.407(7) . ?
C45 C46 1.381(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.543(7) . ?
C50 C65 1.544(7) . ?
C51 C56 1.368(7) . ?
C51 C52 1.382(8) . ?
C52 C53 1.383(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.361(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.363(9) . ?
C54 O1A 1.391(8) . ?
C54 O1B 1.426(15) . ?
C55 C56 1.412(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O1A C58A 1.422(10) . ?
C58A C59A 1.523(9) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C57A C64A 1.545(9) . ?
C57A C63A 1.575(9) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C59A C60A 1.495(9) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.564(9) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.567(8) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.544(9) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
O1B C58B 1.395(16) . ?
C58B C59B 1.543(10) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C57B C63B 1.544(10) . ?
C57B C64B 1.544(10) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C59B C60B 1.537(10) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.542(10) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.535(9) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.545(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 C66 1.381(8) . ?
C65 C70 1.402(8) . ?
C66 C67 1.422(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.358(9) . ?
C68 O2B 1.365(13) . ?
C68 O2A 1.427(10) . ?
C69 C70 1.374(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O2A C72A 1.354(12) . ?
C72A C73A 1.542(9) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C73A C74A 1.556(9) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A C75A 1.513(9) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A C76A 1.549(9) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A C77A 1.559(9) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C71A 1.564(9) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C71A C78A 1.553(9) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
O2B C72B 1.350(15) . ?
C72B C73B 1.545(10) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B C74B 1.562(10) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C76B C75B 1.538(10) . ?
C76B C77B 1.555(10) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C75B C74B 1.550(10) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C77B C71B 1.557(9) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C71B C78B 1.536(9) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 -173.9(5) . . . . ?
C12 N1 C1 C6 2.5(6) . . . . ?
N1 C1 C2 C3 178.6(5) . . . . ?
C6 C1 C2 C3 2.6(8) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C2 C3 C4 C5 -2.9(8) . . . . ?
C2 C3 C4 C50 -176.3(5) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C50 C4 C5 C6 174.0(5) . . . . ?
C4 C5 C6 C1 3.5(7) . . . . ?
C4 C5 C6 C7 -176.0(5) . . . . ?
C2 C1 C6 C5 -5.1(8) . . . . ?
N1 C1 C6 C5 178.2(5) . . . . ?
C2 C1 C6 C7 174.5(5) . . . . ?
N1 C1 C6 C7 -2.2(6) . . . . ?
C5 C6 C7 C8 7.5(10) . . . . ?
C1 C6 C7 C8 -172.0(6) . . . . ?
C5 C6 C7 C12 -179.3(6) . . . . ?
C1 C6 C7 C12 1.2(6) . . . . ?
C12 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 C9 172.4(5) . . . . ?
C7 C8 C9 C10 2.5(8) . . . . ?
C7 C8 C9 C13 -169.2(5) . . . . ?
C8 C9 C10 C11 -2.3(8) . . . . ?
C13 C9 C10 C11 169.5(5) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 N1 -173.7(5) . . . . ?
C10 C11 C12 C7 2.9(8) . . . . ?
C1 N1 C12 C11 175.2(6) . . . . ?
C1 N1 C12 C7 -1.7(6) . . . . ?
C8 C7 C12 C11 -2.7(8) . . . . ?
C6 C7 C12 C11 -176.9(5) . . . . ?
C8 C7 C12 N1 174.6(5) . . . . ?
C6 C7 C12 N1 0.3(6) . . . . ?
C8 C9 C13 C14 31.6(8) . . . . ?
C10 C9 C13 C14 -140.1(5) . . . . ?
C8 C9 C13 C18 -157.7(5) . . . . ?
C10 C9 C13 C18 30.7(8) . . . . ?
C18 C13 C14 C15 -4.8(8) . . . . ?
C9 C13 C14 C15 166.1(5) . . . . ?
C13 C14 C15 C16 1.8(8) . . . . ?
C13 C14 C15 C25 -170.2(5) . . . . ?
C14 C15 C16 C17 2.6(8) . . . . ?
C25 C15 C16 C17 176.0(5) . . . . ?
C14 C15 C16 C19 -170.8(5) . . . . ?
C25 C15 C16 C19 2.6(6) . . . . ?
C14 C13 C18 C17 3.7(9) . . . . ?
C9 C13 C18 C17 -167.2(5) . . . . ?
C13 C18 C17 C16 0.7(9) . . . . ?
C15 C16 C17 C18 -3.8(8) . . . . ?
C19 C16 C17 C18 168.1(5) . . . . ?
C15 C16 C19 C24 -0.1(6) . . . . ?
C17 C16 C19 C24 -172.6(5) . . . . ?
C15 C16 C19 C20 176.2(6) . . . . ?
C17 C16 C19 C20 3.7(10) . . . . ?
C24 C19 C20 C21 -1.3(8) . . . . ?
C16 C19 C20 C21 -177.1(6) . . . . ?
C19 C20 C21 C22 2.0(9) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C20 C19 C24 C23 0.4(8) . . . . ?
C16 C19 C24 C23 177.1(5) . . . . ?
C20 C19 C24 C25 -179.1(5) . . . . ?
C16 C19 C24 C25 -2.4(6) . . . . ?
C22 C23 C24 C19 -0.3(8) . . . . ?
C22 C23 C24 C25 179.2(5) . . . . ?
C14 C15 C25 C24 169.0(5) . . . . ?
C16 C15 C25 C24 -3.7(6) . . . . ?
C14 C15 C25 C26 48.6(7) . . . . ?
C16 C15 C25 C26 -124.0(5) . . . . ?
C14 C15 C25 C51 -74.8(7) . . . . ?
C16 C15 C25 C51 112.5(5) . . . . ?
C19 C24 C25 C15 3.7(6) . . . . ?
C23 C24 C25 C15 -175.8(5) . . . . ?
C19 C24 C25 C26 119.5(5) . . . . ?
C23 C24 C25 C26 -60.0(7) . . . . ?
C19 C24 C25 C51 -115.9(5) . . . . ?
C23 C24 C25 C51 64.5(7) . . . . ?
C15 C25 C26 C27 -83.1(6) . . . . ?
C24 C25 C26 C27 165.5(5) . . . . ?
C51 C25 C26 C27 42.0(6) . . . . ?
C15 C25 C26 C31 91.2(6) . . . . ?
C24 C25 C26 C31 -20.2(7) . . . . ?
C51 C25 C26 C31 -143.7(5) . . . . ?
C31 C26 C27 C28 0.2(7) . . . . ?
C25 C26 C27 C28 174.6(4) . . . . ?
C26 C27 C28 C29 1.8(7) . . . . ?
C26 C27 C28 C32 -174.2(5) . . . . ?
C37 N2 C29 C30 -173.4(5) . . . . ?
C37 N2 C29 C28 5.1(6) . . . . ?
C27 C28 C29 N2 179.2(4) . . . . ?
C32 C28 C29 N2 -3.8(6) . . . . ?
C27 C28 C29 C30 -2.1(7) . . . . ?
C32 C28 C29 C30 174.8(5) . . . . ?
N2 C29 C30 C31 178.7(5) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C29 C30 C31 C26 1.7(8) . . . . ?
C27 C26 C31 C30 -2.1(8) . . . . ?
C25 C26 C31 C30 -176.4(5) . . . . ?
C27 C28 C32 C33 5.3(10) . . . . ?
C29 C28 C32 C33 -171.1(5) . . . . ?
C27 C28 C32 C37 177.5(5) . . . . ?
C29 C28 C32 C37 1.1(5) . . . . ?
C37 C32 C33 C34 -1.3(7) . . . . ?
C28 C32 C33 C34 170.1(5) . . . . ?
C32 C33 C34 C35 4.0(7) . . . . ?
C32 C33 C34 C38 -167.6(5) . . . . ?
C33 C34 C35 C36 -2.2(8) . . . . ?
C38 C34 C35 C36 169.5(5) . . . . ?
C34 C35 C36 C37 -2.3(8) . . . . ?
C35 C36 C37 N2 -173.4(5) . . . . ?
C35 C36 C37 C32 5.1(8) . . . . ?
C29 N2 C37 C36 174.3(5) . . . . ?
C29 N2 C37 C32 -4.4(6) . . . . ?
C33 C32 C37 C36 -3.3(8) . . . . ?
C28 C32 C37 C36 -176.8(5) . . . . ?
C33 C32 C37 N2 175.5(4) . . . . ?
C28 C32 C37 N2 2.0(6) . . . . ?
C33 C34 C38 C39 36.8(8) . . . . ?
C35 C34 C38 C39 -134.6(5) . . . . ?
C33 C34 C38 C43 -149.4(5) . . . . ?
C35 C34 C38 C43 39.2(8) . . . . ?
C43 C38 C39 C40 -4.4(8) . . . . ?
C34 C38 C39 C40 169.7(5) . . . . ?
C38 C39 C40 C41 1.1(8) . . . . ?
C38 C39 C40 C50 -171.4(5) . . . . ?
C39 C40 C41 C42 3.2(8) . . . . ?
C50 C40 C41 C42 176.8(5) . . . . ?
C39 C40 C41 C44 -170.9(5) . . . . ?
C50 C40 C41 C44 2.7(6) . . . . ?
C40 C41 C42 C43 -3.9(8) . . . . ?
C44 C41 C42 C43 168.8(5) . . . . ?
C41 C42 C43 C38 0.4(9) . . . . ?
C39 C38 C43 C42 3.7(8) . . . . ?
C34 C38 C43 C42 -170.3(5) . . . . ?
C42 C41 C44 C45 5.2(10) . . . . ?
C40 C41 C44 C45 178.6(6) . . . . ?
C42 C41 C44 C49 -171.9(6) . . . . ?
C40 C41 C44 C49 1.4(6) . . . . ?
C49 C44 C45 C46 0.9(8) . . . . ?
C41 C44 C45 C46 -176.0(6) . . . . ?
C44 C45 C46 C47 -1.4(8) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C44 -0.9(8) . . . . ?
C47 C48 C49 C50 -177.6(5) . . . . ?
C45 C44 C49 C48 0.3(8) . . . . ?
C41 C44 C49 C48 177.8(5) . . . . ?
C45 C44 C49 C50 177.5(5) . . . . ?
C41 C44 C49 C50 -5.0(6) . . . . ?
C5 C4 C50 C49 166.3(5) . . . . ?
C3 C4 C50 C49 -20.3(7) . . . . ?
C5 C4 C50 C65 43.5(6) . . . . ?
C3 C4 C50 C65 -143.1(5) . . . . ?
C5 C4 C50 C40 -82.0(6) . . . . ?
C3 C4 C50 C40 91.4(6) . . . . ?
C48 C49 C50 C4 -59.6(8) . . . . ?
C44 C49 C50 C4 123.5(5) . . . . ?
C48 C49 C50 C65 65.2(7) . . . . ?
C44 C49 C50 C65 -111.8(5) . . . . ?
C48 C49 C50 C40 -177.0(5) . . . . ?
C44 C49 C50 C40 6.1(6) . . . . ?
C39 C40 C50 C4 45.7(7) . . . . ?
C41 C40 C50 C4 -127.4(5) . . . . ?
C39 C40 C50 C49 167.9(5) . . . . ?
C41 C40 C50 C49 -5.2(6) . . . . ?
C39 C40 C50 C65 -78.7(7) . . . . ?
C41 C40 C50 C65 108.3(5) . . . . ?
C15 C25 C51 C56 -17.5(7) . . . . ?
C24 C25 C51 C56 93.8(6) . . . . ?
C26 C25 C51 C56 -139.5(5) . . . . ?
C15 C25 C51 C52 167.4(5) . . . . ?
C24 C25 C51 C52 -81.3(6) . . . . ?
C26 C25 C51 C52 45.4(7) . . . . ?
C56 C51 C52 C53 1.2(9) . . . . ?
C25 C51 C52 C53 176.6(5) . . . . ?
C51 C52 C53 C54 -1.3(10) . . . . ?
C52 C53 C54 C55 1.0(11) . . . . ?
C52 C53 C54 O1A -178.7(6) . . . . ?
C52 C53 C54 O1B 174(3) . . . . ?
C53 C54 C55 C56 -0.6(11) . . . . ?
O1A C54 C55 C56 179.0(7) . . . . ?
O1B C54 C55 C56 -176.9(14) . . . . ?
C52 C51 C56 C55 -0.9(9) . . . . ?
C25 C51 C56 C55 -176.2(5) . . . . ?
C54 C55 C56 C51 0.6(10) . . . . ?
C53 C54 O1A C58A -176.4(8) . . . . ?
C55 C54 O1A C58A 3.9(13) . . . . ?
C54 O1A C58A C59A 178.4(8) . . . . ?
O1A C58A C59A C60A -58.0(13) . . . . ?
C58A C59A C60A C61A -77.8(12) . . . . ?
C59A C60A C61A C62A -169.5(11) . . . . ?
C60A C61A C62A C63A 137.3(17) . . . . ?
C61A C62A C63A C57A 158.3(16) . . . . ?
C64A C57A C63A C62A -39(2) . . . . ?
C53 C54 O1B C58B 8(4) . . . . ?
C55 C54 O1B C58B -178(2) . . . . ?
C54 O1B C58B C59B 170(2) . . . . ?
O1B C58B C59B C60B 69(3) . . . . ?
C58B C59B C60B C61B 99(3) . . . . ?
C59B C60B C61B C62B -167(7) . . . . ?
C60B C61B C62B C63B 25(13) . . . . ?
C64B C57B C63B C62B -69(7) . . . . ?
C61B C62B C63B C57B -33(11) . . . . ?
C4 C50 C65 C66 -138.9(6) . . . . ?
C49 C50 C65 C66 93.3(6) . . . . ?
C40 C50 C65 C66 -15.3(8) . . . . ?
C4 C50 C65 C70 45.6(7) . . . . ?
C49 C50 C65 C70 -82.2(6) . . . . ?
C40 C50 C65 C70 169.2(5) . . . . ?
C70 C65 C66 C67 -1.0(9) . . . . ?
C50 C65 C66 C67 -176.5(5) . . . . ?
C65 C66 C67 C68 0.1(10) . . . . ?
C66 C67 C68 C69 1.4(11) . . . . ?
C66 C67 C68 O2B 176.2(16) . . . . ?
C66 C67 C68 O2A -179.1(12) . . . . ?
O2B C68 C69 C70 -175(2) . . . . ?
C67 C68 C69 C70 -1.9(11) . . . . ?
O2A C68 C69 C70 178.5(10) . . . . ?
C68 C69 C70 C65 1.0(10) . . . . ?
C66 C65 C70 C69 0.5(9) . . . . ?
C50 C65 C70 C69 176.1(6) . . . . ?
C69 C68 O2A C72A -177.6(13) . . . . ?
C67 C68 O2A C72A 3(2) . . . . ?
C68 O2A C72A C73A 175.0(12) . . . . ?
O2A C72A C73A C74A -61.3(17) . . . . ?
C72A C73A C74A C75A 178.3(14) . . . . ?
C73A C74A C75A C76A -159.7(14) . . . . ?
C74A C75A C76A C77A 171.4(13) . . . . ?
C75A C76A C77A C71A -180(2) . . . . ?
C76A C77A C71A C78A 17(8) . . . . ?
C69 C68 O2B C72B -146(4) . . . . ?
C67 C68 O2B C72B 40(5) . . . . ?
C68 O2B C72B C73B 137(4) . . . . ?
O2B C72B C73B C74B -97(4) . . . . ?
C77B C76B C75B C74B -110(4) . . . . ?
C76B C75B C74B C73B -10(8) . . . . ?
C72B C73B C74B C75B 174(4) . . . . ?
C75B C76B C77B C71B 143(6) . . . . ?
C76B C77B C71B C78B 42(13) . . . . ?
