#------------------------------------------------------------------------------
#$Date: 2022-07-28 00:50:27 +0300 (Thu, 28 Jul 2022) $
#$Revision: 276964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130421.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_7130421
loop_
_publ_author_name
'liu, xin'
'Alimi, Lukman'
'Khashab, Niveen M.'
_publ_section_title
;
 Highly selective molecular sieving of cis- over trans-1,2-dichloroethene
 isomers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03574J
_journal_year                    2022
_chemical_formula_moiety         'C55 H54 N6'
_chemical_formula_sum            'C55 H54 N6'
_chemical_formula_weight         799.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.005(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.796(3)
_cell_length_b                   5.2354(7)
_cell_length_c                   25.302(4)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.34
_cell_volume                     2334.4(6)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25225
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_min         2.311
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       Block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.996
_exptl_transmission_factor_min   0.989
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 1777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.5(10)
_refine_ls_extinction_coef       0.0083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         11496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0760
_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)+(0.0710P)²+1.4144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6520
_reflns_number_total             11496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03574j2.cif
_cod_data_source_block           1-trans-DCE
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130421
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
N001 N 0.2556(3) 0.8701(9) 0.47860(17) 0.0317(11) Uani 1 1 d . . . . .
N002 N 0.1186(3) 0.7723(9) 0.52685(16) 0.0294(10) Uani 1 1 d . . . . .
N003 N 0.1546(3) 0.0934(10) 0.88817(17) 0.0312(11) Uani 1 1 d . . . . .
N004 N 0.7266(3) 1.0054(10) 0.72812(18) 0.0335(11) Uani 1 1 d . . . . .
N005 N 0.7425(3) 0.7078(10) 0.82305(18) 0.0340(11) Uani 1 1 d . . . . .
N006 N 0.2862(3) 0.1515(10) 0.96646(18) 0.0358(12) Uani 1 1 d . . . . .
C2 C 0.0435(3) 0.7998(12) 0.43938(19) 0.0305(12) Uani 1 1 d . . . . .
H2A H 0.009093 0.662407 0.448170 0.037 Uiso 1 1 calc R U . . .
H2B H 0.023703 0.964449 0.450844 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0449(3) 0.8048(12) 0.3794(2) 0.0304(12) Uani 1 1 d . . . . .
H3A H -0.006777 0.837262 0.360586 0.037 Uiso 1 1 calc R U . . .
H3B H 0.062243 0.637432 0.367426 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6281(3) 0.6198(12) 0.8607(2) 0.0335(13) Uani 1 1 d . . . . .
C51 C 0.1007(3) 0.7687(11) 0.6380(2) 0.0302(12) Uani 1 1 d . . . . .
H51 H 0.076419 0.904055 0.617233 0.036 Uiso 1 1 calc R U . . .
C52 C 0.1432(3) 0.5852(11) 0.6139(2) 0.0283(12) Uani 1 1 d . . . . .
C54 C 0.1460(3) 0.5893(12) 0.5559(2) 0.0298(12) Uani 1 1 d . . . . .
H54 H 0.169024 0.450696 0.539977 0.036 Uiso 1 1 calc R U . . .
C1 C 0.1229(3) 0.7541(11) 0.46936(19) 0.0282(12) Uani 1 1 d . . . . .
H1 H 0.140417 0.579181 0.460917 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3683(3) 0.9551(11) 0.5392(2) 0.0321(13) Uani 1 1 d . . . . .
C43 C 0.1480(3) 0.3071(11) 0.8643(2) 0.0306(12) Uani 1 1 d . . . . .
H43 H 0.137062 0.455164 0.883507 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1307(3) 0.5537(10) 0.7228(2) 0.0286(12) Uani 1 1 d . . . . .
C50 C 0.0943(3) 0.7524(11) 0.6909(2) 0.0316(13) Uani 1 1 d . . . . .
H50 H 0.065151 0.875778 0.706643 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1795(3) 0.9507(11) 0.4547(2) 0.0272(12) Uani 1 1 d . . . . .
H6 H 0.167689 1.121668 0.469119 0.033 Uiso 1 1 calc R U . . .
C45 C 0.1242(3) 0.5315(11) 0.7777(2) 0.0317(13) Uani 1 1 d . . . . .
H45 H 0.096736 0.657020 0.794246 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3275(3) 0.0931(12) 0.9314(2) 0.0342(13) Uani 1 1 d . . . . .
H36 H 0.317046 -0.058708 0.911088 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0987(3) 1.0151(12) 0.3660(2) 0.0339(13) Uani 1 1 d . . . . .
H4A H 0.099416 1.019571 0.326921 0.041 Uiso 1 1 calc R U . . .
H4B H 0.080340 1.182662 0.376990 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8002(3) 0.8926(11) 0.8137(2) 0.0291(12) Uani 1 1 d . . . . .
H24 H 0.787818 1.062670 0.828253 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8002(3) 0.9132(12) 0.7534(2) 0.0307(13) Uani 1 1 d . . . . .
H19 H 0.809988 0.740668 0.738846 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6933(3) 0.7794(12) 0.8517(2) 0.0315(12) Uani 1 1 d . . . . .
H25 H 0.698665 0.942996 0.868035 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1570(3) 0.3316(11) 0.8075(2) 0.0320(13) Uani 1 1 d . . . . .
C42 C 0.1506(3) 0.0928(12) 0.94561(19) 0.0288(12) Uani 1 1 d . . . . .
H42 H 0.144989 0.271767 0.958311 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6163(3) 0.9330(12) 0.6635(2) 0.0365(14) Uani 1 1 d . . . . .
C47 C 0.1745(3) 0.3738(11) 0.6997(2) 0.0306(12) Uani 1 1 d . . . . .
C7 C 0.2926(3) 1.0169(12) 0.5120(2) 0.0340(13) Uani 1 1 d . . . . .
H7 H 0.270227 1.174637 0.519981 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3912(3) 0.2563(12) 0.9215(2) 0.0349(13) Uani 1 1 d . . . . .
C28 C 0.5192(3) 0.5452(12) 0.9061(2) 0.0333(13) Uani 1 1 d . . . . .
C18 C 0.6907(3) 0.8625(12) 0.6931(2) 0.0345(13) Uani 1 1 d . . . . .
H18 H 0.712578 0.703471 0.685428 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2240(3) -0.0215(11) 0.9735(2) 0.0289(12) Uani 1 1 d . . . . .
H37 H 0.232937 -0.191711 0.957525 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5843(3) 0.6910(12) 0.8983(2) 0.0355(14) Uani 1 1 d . . . . .
H27 H 0.597283 0.838671 0.919403 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0829(3) -0.0671(12) 0.9569(2) 0.0336(13) Uani 1 1 d . . . . .
H41A H 0.086958 -0.241400 0.942393 0.040 Uiso 1 1 calc R U . . .
H41B H 0.035328 0.010599 0.939023 0.040 Uiso 1 1 calc R U . . .
C48 C 0.2108(4) 0.1770(12) 0.7313(2) 0.0372(14) Uani 1 1 d . . . . .
H48 H 0.241695 0.057872 0.715939 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6087(3) 0.4032(12) 0.8290(2) 0.0378(14) Uani 1 1 d . . . . .
H31 H 0.639494 0.353431 0.802918 0.045 Uiso 1 1 calc R U . . .
C32 C 0.4724(3) 0.6191(13) 0.9451(2) 0.0371(14) Uani 1 1 d . . . . .
H32 H 0.484578 0.767985 0.966011 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1792(3) 0.3927(11) 0.6440(2) 0.0325(13) Uani 1 1 d . . . . .
H53 H 0.207739 0.269829 0.627607 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9403(3) 0.9845(13) 0.8281(2) 0.0363(14) Uani 1 1 d . . . . .
H22A H 0.990233 0.918027 0.844460 0.044 Uiso 1 1 calc R U . . .
H22B H 0.932895 1.154365 0.843781 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8784(3) 0.8053(13) 0.8404(2) 0.0351(14) Uani 1 1 d . . . . .
H23A H 0.878557 0.797404 0.879502 0.042 Uiso 1 1 calc R U . . .
H23B H 0.888705 0.631502 0.827793 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0805(3) -0.0821(13) 1.0170(2) 0.0384(15) Uani 1 1 d . . . . .
H40A H 0.074501 0.091649 1.031289 0.046 Uiso 1 1 calc R U . . .
H40B H 0.036410 -0.185883 1.023890 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5131(3) 0.8393(13) 0.5929(2) 0.0364(14) Uani 1 1 d . . . . .
C33 C 0.4102(3) 0.4766(12) 0.9525(2) 0.0367(14) Uani 1 1 d . . . . .
H33 H 0.379602 0.526574 0.978690 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4996(3) 0.3299(12) 0.8740(2) 0.0353(14) Uani 1 1 d . . . . .
C49 C 0.2022(4) 0.1554(12) 0.7836(2) 0.0372(14) Uani 1 1 d . . . . .
H49 H 0.226812 0.020467 0.804389 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5459(3) 0.2639(13) 0.8354(2) 0.0382(14) Uani 1 1 d . . . . .
H30 H 0.533048 0.119254 0.813262 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4356(3) 0.1868(12) 0.8829(2) 0.0367(14) Uani 1 1 d . . . . .
H35 H 0.422367 0.038915 0.861873 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8613(3) 1.0968(13) 0.7409(2) 0.0357(14) Uani 1 1 d . . . . .
H20A H 0.850221 1.270217 0.753346 0.043 Uiso 1 1 calc R U . . .
H20B H 0.861347 1.104191 0.701792 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4009(3) 1.1060(13) 0.5804(2) 0.0403(15) Uani 1 1 d . . . . .
H13 H 0.373992 1.251425 0.590195 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2217(3) -0.0512(12) 1.0335(2) 0.0342(13) Uani 1 1 d . . . . .
H38A H 0.268346 -0.139154 1.050025 0.041 Uiso 1 1 calc R U . . .
H38B H 0.220707 0.120232 1.049919 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4084(3) 0.7430(12) 0.5239(2) 0.0366(14) Uani 1 1 d . . . . .
H9 H 0.386072 0.636567 0.495544 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4797(3) 0.6883(13) 0.5497(2) 0.0388(15) Uani 1 1 d . . . . .
H10 H 0.506858 0.546972 0.538350 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5854(3) 0.7857(13) 0.6216(2) 0.0372(14) Uani 1 1 d . . . . .
H14 H 0.613214 0.643351 0.611331 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1782(3) 0.9680(13) 0.3942(2) 0.0355(14) Uani 1 1 d . . . . .
H5A H 0.211792 1.108772 0.385913 0.043 Uiso 1 1 calc R U . . .
H5B H 0.197928 0.806925 0.380986 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5758(4) 1.1461(13) 0.6785(3) 0.0484(17) Uani 1 1 d . . . . .
H16 H 0.596913 1.248626 0.707824 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9395(3) 1.0115(14) 0.7681(2) 0.0405(15) Uani 1 1 d . . . . .
H21A H 0.952696 0.845619 0.752995 0.049 Uiso 1 1 calc R U . . .
H21B H 0.978080 1.138310 0.760948 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4732(4) 1.0519(12) 0.6088(2) 0.0395(15) Uani 1 1 d . . . . .
C39 C 0.1531(3) -0.2014(13) 1.0450(2) 0.0386(14) Uani 1 1 d . . . . .
H39A H 0.151663 -0.204789 1.083969 0.046 Uiso 1 1 calc R U . . .
H39B H 0.157067 -0.379653 1.032645 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5067(4) 1.2061(14) 0.6514(3) 0.0521(19) Uani 1 1 d . . . . .
H17 H 0.480710 1.353516 0.661162 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3889(13) -0.288(6) 0.7464(9) 0.262(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N001 C6 117.9(5) . . ?
C54 N002 C1 117.2(5) . . ?
C43 N003 C42 117.4(5) . . ?
C18 N004 C19 116.6(5) . . ?
C25 N005 C24 117.1(5) . . ?
C36 N006 C37 117.3(5) . . ?
C3 C2 C1 110.8(4) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 109.4(5) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C27 C26 C31 120.0(5) . . ?
C27 C26 C25 119.4(6) . . ?
C31 C26 C25 120.4(5) . . ?
C50 C51 C52 120.3(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 C54 119.1(5) . . ?
C51 C52 C54 121.0(5) . . ?
N002 C54 C52 121.7(5) . . ?
N002 C54 H54 119.1 . . ?
C52 C54 H54 119.1 . . ?
N002 C1 C6 109.0(4) . . ?
N002 C1 C2 108.0(4) . . ?
C6 C1 C2 111.8(4) . . ?
N002 C1 H1 109.3 . . ?
C6 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C13 C8 C9 119.2(5) . . ?
C13 C8 C7 119.7(5) . . ?
C9 C8 C7 121.1(5) . . ?
N003 C43 C44 121.7(5) . . ?
N003 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C47 C46 C45 118.8(5) . . ?
C47 C46 C50 119.4(5) . . ?
C45 C46 C50 121.8(5) . . ?
C51 C50 C46 120.8(5) . . ?
C51 C50 H50 119.6 . . ?
C46 C50 H50 119.6 . . ?
N001 C6 C1 108.1(4) . . ?
N001 C6 C5 108.3(4) . . ?
C1 C6 C5 111.4(5) . . ?
N001 C6 H6 109.7 . . ?
C1 C6 H6 109.7 . . ?
C5 C6 H6 109.7 . . ?
C44 C45 C46 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
N006 C36 C34 121.1(6) . . ?
N006 C36 H36 119.5 . . ?
C34 C36 H36 119.5 . . ?
C5 C4 C3 110.5(5) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N005 C24 C19 108.0(5) . . ?
N005 C24 C23 110.4(5) . . ?
C19 C24 C23 109.6(4) . . ?
N005 C24 H24 109.6 . . ?
C19 C24 H24 109.6 . . ?
C23 C24 H24 109.6 . . ?
N004 C19 C20 108.9(5) . . ?
N004 C19 C24 109.6(4) . . ?
C20 C19 C24 110.7(5) . . ?
N004 C19 H19 109.2 . . ?
C20 C19 H19 109.2 . . ?
C24 C19 H19 109.2 . . ?
N005 C25 C26 122.8(6) . . ?
N005 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C45 C44 C49 119.1(5) . . ?
C45 C44 C43 120.5(5) . . ?
C49 C44 C43 120.4(5) . . ?
N003 C42 C37 107.7(4) . . ?
N003 C42 C41 109.7(4) . . ?
C37 C42 C41 110.3(5) . . ?
N003 C42 H42 109.7 . . ?
C37 C42 H42 109.7 . . ?
C41 C42 H42 109.7 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 C18 119.3(6) . . ?
C16 C15 C18 121.2(6) . . ?
C46 C47 C48 119.5(5) . . ?
C46 C47 C53 118.6(5) . . ?
C48 C47 C53 121.8(5) . . ?
N001 C7 C8 122.8(6) . . ?
N001 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 C36 119.7(6) . . ?
C33 C34 C36 120.8(5) . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 C32 119.6(5) . . ?
C27 C28 C32 120.9(6) . . ?
N004 C18 C15 122.6(6) . . ?
N004 C18 H18 118.7 . . ?
C15 C18 H18 118.7 . . ?
N006 C37 C42 108.5(5) . . ?
N006 C37 C38 108.0(4) . . ?
C42 C37 C38 111.1(4) . . ?
N006 C37 H37 109.8 . . ?
C42 C37 H37 109.8 . . ?
C38 C37 H37 109.8 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C42 C41 C40 110.3(5) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C30 C31 C26 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C28 120.5(6) . . ?
C33 C32 H32 119.8 . . ?
C28 C32 H32 119.8 . . ?
C52 C53 C47 120.9(5) . . ?
C52 C53 H53 119.5 . . ?
C47 C53 H53 119.5 . . ?
C23 C22 C21 110.9(5) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.6(5) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C39 C40 C41 110.2(5) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 C14 118.1(5) . . ?
C10 C11 C14 122.7(6) . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 C35 118.5(5) . . ?
C30 C29 C35 123.0(6) . . ?
C48 C49 C44 120.7(5) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C34 C35 C29 121.7(6) . . ?
C34 C35 H35 119.2 . . ?
C29 C35 H35 119.2 . . ?
C19 C20 C21 110.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C8 C13 C12 122.0(6) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C39 C38 C37 112.1(5) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C15 C14 C11 121.7(6) . . ?
C15 C14 H14 119.2 . . ?
C11 C14 H14 119.2 . . ?
C4 C5 C6 111.5(5) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C21 C20 110.9(5) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C11 C12 C17 119.5(6) . . ?
C11 C12 C13 118.3(5) . . ?
C17 C12 C13 122.1(6) . . ?
C38 C39 C40 110.7(5) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C16 C17 C12 120.7(6) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
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
N001 C7 1.258(7) . ?
N001 C6 1.466(7) . ?
N002 C54 1.263(7) . ?
N002 C1 1.470(6) . ?
N003 C43 1.269(7) . ?
N003 C42 1.465(6) . ?
N004 C18 1.263(7) . ?
N004 C19 1.458(7) . ?
N005 C25 1.269(7) . ?
N005 C24 1.454(7) . ?
N006 C36 1.266(7) . ?
N006 C37 1.460(7) . ?
C2 C3 1.522(7) . ?
C2 C1 1.527(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.527(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C26 C27 1.364(8) . ?
C26 C31 1.404(9) . ?
C26 C25 1.472(8) . ?
C51 C50 1.362(7) . ?
C51 C52 1.413(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(8) . ?
C52 C54 1.475(7) . ?
C54 H54 0.9500 . ?
C1 C6 1.521(7) . ?
C1 H1 1.0000 . ?
C8 C13 1.372(8) . ?
C8 C9 1.403(8) . ?
C8 C7 1.461(7) . ?
C43 C44 1.472(7) . ?
C43 H43 0.9500 . ?
C46 C47 1.402(7) . ?
C46 C45 1.415(7) . ?
C46 C50 1.417(8) . ?
C50 H50 0.9500 . ?
C6 C5 1.530(7) . ?
C6 H6 1.0000 . ?
C45 C44 1.371(8) . ?
C45 H45 0.9500 . ?
C36 C34 1.470(8) . ?
C36 H36 0.9500 . ?
C4 C5 1.513(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C24 C19 1.528(7) . ?
C24 C23 1.530(8) . ?
C24 H24 1.0000 . ?
C19 C20 1.518(8) . ?
C19 H19 1.0000 . ?
C25 H25 0.9500 . ?
C44 C49 1.414(8) . ?
C42 C37 1.519(7) . ?
C42 C41 1.526(8) . ?
C42 H42 1.0000 . ?
C15 C14 1.364(8) . ?
C15 C16 1.409(9) . ?
C15 C18 1.475(8) . ?
C47 C48 1.405(8) . ?
C47 C53 1.426(7) . ?
C7 H7 0.9500 . ?
C34 C35 1.387(8) . ?
C34 C33 1.409(9) . ?
C28 C29 1.404(8) . ?
C28 C27 1.423(8) . ?
C28 C32 1.431(8) . ?
C18 H18 0.9500 . ?
C37 C38 1.532(7) . ?
C37 H37 1.0000 . ?
C27 H27 0.9500 . ?
C41 C40 1.529(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C48 C49 1.358(8) . ?
C48 H48 0.9500 . ?
C31 C30 1.364(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(8) . ?
C32 H32 0.9500 . ?
C53 H53 0.9500 . ?
C22 C23 1.512(8) . ?
C22 C21 1.523(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C40 C39 1.518(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C11 C12 1.408(8) . ?
C11 C10 1.412(8) . ?
C11 C14 1.414(8) . ?
C33 H33 0.9500 . ?
C29 C30 1.406(8) . ?
C29 C35 1.408(8) . ?
C49 H49 0.9500 . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C20 C21 1.530(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C13 C12 1.412(8) . ?
C13 H13 0.9500 . ?
C38 C39 1.514(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C16 C17 1.359(9) . ?
C16 H16 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12 C17 1.410(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C17 H17 0.9500 . ?
