# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-trans-DCE
_database_code_depnum_ccdc_archive 'CCDC 2177715'
loop_
_audit_author_name
_audit_author_address
'Lukman Alimi'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H54 N6'
_chemical_formula_sum            'C55 H54 N6'
_chemical_formula_weight         799.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   17.796(3)
_cell_length_b                   5.2354(7)
_cell_length_c                   25.302(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.005(5)
_cell_angle_gamma                90
_cell_volume                     2334.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3632
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.08

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   0.989
_exptl_transmission_factor_max   0.996
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25225
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11496
_reflns_number_gt                6520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+1.4144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_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)
_chemical_absolute_configuration .
_refine_ls_number_reflns         11496
_refine_ls_number_parameters     546
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.070



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-cis-Trans-DCE
_database_code_depnum_ccdc_archive 'CCDC 2177717'
loop_
_audit_author_name
_audit_author_address
'Lukman Alimi'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H56 Cl2 N6'
_chemical_formula_sum            'C56 H56 Cl2 N6'
_chemical_formula_weight         883.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   17.7147(11)
_cell_length_b                   5.4402(3)
_cell_length_c                   25.1280(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.604(3)
_cell_angle_gamma                90
_cell_volume                     2400.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3993
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.65

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.984
_exptl_transmission_factor_max   0.988
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37109
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.875
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11884
_reflns_number_gt                7597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2348 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         11884
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.34487(8) 0.2982(3) 0.66855(6) 0.0478(4) Uani 1 1 d . . . . .
Cl2 Cl 0.34207(9) 0.3915(3) 0.79573(6) 0.0506(4) Uani 1 1 d . . . . .
N4 N 0.2533(2) 0.1299(7) 0.47657(14) 0.0229(8) Uani 1 1 d . . . . .
N6 N 0.7411(2) 0.2937(7) 0.82240(14) 0.0249(8) Uani 1 1 d . . . . .
N3 N 0.1188(2) 0.2467(7) 0.52632(14) 0.0224(8) Uani 1 1 d . . . . .
N2 N 0.1548(2) 0.9202(7) 0.88961(14) 0.0228(8) Uani 1 1 d . . . . .
N5 N 0.7253(2) -0.0039(7) 0.72748(15) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.2862(2) 0.8619(7) 0.96908(15) 0.0254(9) Uani 1 1 d . . . . .
C10 C 0.2070(2) 0.8419(8) 0.73071(17) 0.0222(10) Uani 1 1 d . . . . .
H10 H 0.236771 0.959242 0.714753 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1423(2) 0.4357(8) 0.61322(16) 0.0203(9) Uani 1 1 d . . . . .
C19 C 0.1214(2) 0.2605(8) 0.46846(15) 0.0196(9) Uani 1 1 d . . . . .
H19 H 0.140682 0.425924 0.459324 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1467(3) 0.7135(8) 0.86567(17) 0.0228(10) Uani 1 1 d . . . . .
H7 H 0.134489 0.572451 0.885129 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1242(3) 0.4911(8) 0.77938(17) 0.0213(9) Uani 1 1 d . . . . .
H13 H 0.097753 0.368931 0.796644 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1452(2) 0.4254(9) 0.55521(16) 0.0208(9) Uani 1 1 d . . . . .
H18 H 0.167737 0.558544 0.538617 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1984(2) 0.8639(8) 0.78365(16) 0.0215(9) Uani 1 1 d . . . . .
H9 H 0.221377 0.998010 0.803931 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4074(2) 0.2463(8) 0.52069(17) 0.0225(10) Uani 1 1 d . . . . .
H31 H 0.384093 0.352031 0.493206 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1557(3) 0.6887(8) 0.80861(17) 0.0224(10) Uani 1 1 d . . . . .
C52 C 0.3933(3) 0.7578(9) 0.92483(18) 0.0237(10) Uani 1 1 d . . . . .
C17 C 0.0962(3) 0.2719(8) 0.69198(16) 0.0213(9) Uani 1 1 d . . . . .
H17 H 0.068293 0.150387 0.708302 0.026 Uiso 1 1 calc R U . . .
C47 C 0.5022(3) 0.6815(8) 0.87769(18) 0.0238(10) Uani 1 1 d . . . . .
C42 C 0.7996(3) 0.1131(9) 0.81357(18) 0.0222(10) Uani 1 1 d . . . . .
H42 H 0.787146 -0.048927 0.829084 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0416(3) 0.2114(8) 0.37838(17) 0.0232(10) Uani 1 1 d . . . . .
H21A H -0.010971 0.184017 0.360498 0.028 Uiso 1 1 calc R U . . .
H21B H 0.059930 0.369468 0.365383 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1719(3) 0.6456(8) 0.69896(17) 0.0209(9) Uani 1 1 d . . . . .
C16 C 0.1021(2) 0.2541(8) 0.63881(17) 0.0214(9) Uani 1 1 d . . . . .
H16 H 0.079143 0.119706 0.618613 0.026 Uiso 1 1 calc R U . . .
C51 C 0.4088(3) 0.5393(9) 0.95427(18) 0.0247(10) Uani 1 1 d . . . . .
H51 H 0.376529 0.490479 0.979684 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6277(3) 0.3857(9) 0.86126(18) 0.0251(10) Uani 1 1 d . . . . .
C50 C 0.4703(3) 0.3963(9) 0.94656(18) 0.0250(10) Uani 1 1 d . . . . .
H50 H 0.480572 0.250581 0.967070 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5133(3) 0.1454(8) 0.58879(17) 0.0208(9) Uani 1 1 d . . . . .
C27 C 0.4027(3) -0.1216(9) 0.57336(18) 0.0256(10) Uani 1 1 d . . . . .
H27 H 0.377131 -0.267840 0.581391 0.031 Uiso 1 1 calc R U . . .
C43 C 0.6917(3) 0.2271(9) 0.85204(17) 0.0235(10) Uani 1 1 d . . . . .
H43 H 0.696514 0.070115 0.868688 0.028 Uiso 1 1 calc R U . . .
C46 C 0.5186(2) 0.4638(8) 0.90833(18) 0.0227(10) Uani 1 1 d . . . . .
C54 C 0.3293(3) 0.9179(9) 0.93420(18) 0.0246(10) Uani 1 1 d . . . . .
H54 H 0.320093 1.064910 0.913969 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5817(3) 0.3175(8) 0.89918(17) 0.0228(10) Uani 1 1 d . . . . .
H45 H 0.592509 0.170848 0.919269 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1305(3) 0.4670(8) 0.72376(17) 0.0209(9) Uani 1 1 d . . . . .
C53 C 0.4392(3) 0.8259(9) 0.88709(18) 0.0260(10) Uani 1 1 d . . . . .
H53 H 0.428113 0.972643 0.867071 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1762(3) 0.6273(8) 0.64329(17) 0.0212(9) Uani 1 1 d . . . . .
H14 H 0.203038 0.749449 0.626314 0.025 Uiso 1 1 calc R U . . .
C20 C 0.0415(3) 0.2237(9) 0.43904(16) 0.0237(10) Uani 1 1 d . . . . .
H20A H 0.008631 0.361234 0.447681 0.028 Uiso 1 1 calc R U . . .
H20B H 0.019970 0.069428 0.451522 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0925(3) 0.0047(9) 0.36410(17) 0.0239(10) Uani 1 1 d . . . . .
H22A H 0.092799 0.001249 0.324738 0.029 Uiso 1 1 calc R U . . .
H22B H 0.072143 -0.154318 0.374997 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7991(3) 0.0874(9) 0.75306(17) 0.0228(10) Uani 1 1 d . . . . .
H37 H 0.809182 0.251722 0.737620 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6169(3) 0.0577(9) 0.66025(19) 0.0254(10) Uani 1 1 d . . . . .
C26 C 0.3688(3) 0.0324(9) 0.53436(17) 0.0224(10) Uani 1 1 d . . . . .
C28 C 0.4752(3) -0.0681(9) 0.60209(18) 0.0244(10) Uani 1 1 d . . . . .
C49 C 0.6113(3) 0.6026(9) 0.83090(19) 0.0258(10) Uani 1 1 d . . . . .
H49 H 0.642915 0.649062 0.804862 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4779(3) 0.3015(9) 0.54676(17) 0.0255(10) Uani 1 1 d . . . . .
H30 H 0.503669 0.444343 0.536980 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5093(3) -0.2199(9) 0.64462(19) 0.0300(11) Uani 1 1 d . . . . .
H32 H 0.483836 -0.364579 0.653726 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2913(3) -0.0235(8) 0.50779(17) 0.0233(10) Uani 1 1 d . . . . .
H25 H 0.269200 -0.178067 0.514124 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1742(3) 0.0384(9) 0.39223(18) 0.0254(10) Uani 1 1 d . . . . .
H23A H 0.205558 -0.103705 0.383939 0.030 Uiso 1 1 calc R U . . .
H23B H 0.196474 0.188352 0.378266 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1495(3) 0.9263(9) 0.94732(16) 0.0224(10) Uani 1 1 d . . . . .
H6 H 0.142721 0.755453 0.960617 0.027 Uiso 1 1 calc R U . . .
C48 C 0.5505(3) 0.7455(9) 0.83867(19) 0.0275(10) Uani 1 1 d . . . . .
H48 H 0.540086 0.889969 0.817759 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1765(3) 0.0606(8) 0.45322(17) 0.0215(10) Uani 1 1 d . . . . .
H24 H 0.162870 -0.101118 0.468302 0.026 Uiso 1 1 calc R U . . .
C33 C 0.5787(3) -0.1598(9) 0.67271(19) 0.0297(11) Uani 1 1 d . . . . .
H33 H 0.601245 -0.264514 0.700650 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5848(3) 0.2038(8) 0.61865(17) 0.0237(10) Uani 1 1 d . . . . .
H35 H 0.611122 0.347049 0.609668 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6901(3) 0.1281(9) 0.69076(18) 0.0246(10) Uani 1 1 d . . . . .
H36 H 0.712234 0.280324 0.682547 0.030 Uiso 1 1 calc R U . . .
C1 C 0.2243(3) 1.0341(9) 0.97543(17) 0.0221(9) Uani 1 1 d . . . . .
H1 H 0.234493 1.196543 0.959178 0.026 Uiso 1 1 calc R U . . .
C4 C 0.0787(3) 1.1075(10) 1.01836(19) 0.0325(12) Uani 1 1 d . . . . .
H4A H 0.070605 0.943131 1.033532 0.039 Uiso 1 1 calc R U . . .
H4B H 0.035084 1.213218 1.024364 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0824(3) 1.0847(9) 0.95813(18) 0.0270(11) Uani 1 1 d . . . . .
H5A H 0.034526 1.010740 0.940375 0.032 Uiso 1 1 calc R U . . .
H5B H 0.087457 1.250295 0.942669 0.032 Uiso 1 1 calc R U . . .
C41 C 0.8774(3) 0.1994(10) 0.84000(18) 0.0283(11) Uani 1 1 d . . . . .
H41A H 0.877138 0.210241 0.879308 0.034 Uiso 1 1 calc R U . . .
H41B H 0.887632 0.365744 0.826678 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8611(3) -0.0927(10) 0.74107(18) 0.0298(11) Uani 1 1 d . . . . .
H38A H 0.849969 -0.257867 0.754666 0.036 Uiso 1 1 calc R U . . .
H38B H 0.860962 -0.104912 0.701746 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1526(3) 1.2188(9) 1.04687(18) 0.0302(11) Uani 1 1 d . . . . .
H3A H 0.158404 1.388838 1.033965 0.036 Uiso 1 1 calc R U . . .
H3B H 0.150418 1.225367 1.086012 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2208(3) 1.0644(9) 1.03586(18) 0.0275(11) Uani 1 1 d . . . . .
H2A H 0.217524 0.900158 1.052359 0.033 Uiso 1 1 calc R U . . .
H2B H 0.268252 1.143880 1.052812 0.033 Uiso 1 1 calc R U . . .
C40 C 0.9406(3) 0.0252(10) 0.82826(19) 0.0298(11) Uani 1 1 d . . . . .
H40A H 0.933897 -0.136158 0.845241 0.036 Uiso 1 1 calc R U . . .
H40B H 0.990590 0.092658 0.843832 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9392(3) -0.0091(11) 0.76724(19) 0.0340(12) Uani 1 1 d . . . . .
H39A H 0.952443 0.148196 0.750979 0.041 Uiso 1 1 calc R U . . .
H39B H 0.977785 -0.132772 0.760472 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4214(3) 0.3080(11) 0.7680(2) 0.0418(13) Uani 1 1 d . . . . .
H55 H 0.467813 0.290468 0.791340 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4224(3) 0.2668(11) 0.7171(2) 0.0440(14) Uani 1 1 d . . . . .
H56 H 0.469184 0.215883 0.706003 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 C56 1.721(6) . ?
Cl2 C55 1.710(6) . ?
N4 C25 1.275(6) . ?
N4 C24 1.458(6) . ?
N6 C43 1.274(6) . ?
N6 C42 1.466(6) . ?
N3 C18 1.265(6) . ?
N3 C19 1.463(5) . ?
N2 C7 1.274(6) . ?
N2 C6 1.466(5) . ?
N5 C36 1.266(6) . ?
N5 C37 1.465(6) . ?
N1 C54 1.274(6) . ?
N1 C1 1.467(6) . ?
C10 C9 1.364(6) . ?
C10 C11 1.425(6) . ?
C10 H10 0.9500 . ?
C15 C14 1.377(6) . ?
C15 C16 1.422(6) . ?
C15 C18 1.466(6) . ?
C19 C20 1.521(6) . ?
C19 C24 1.543(6) . ?
C19 H19 1.0000 . ?
C7 C8 1.470(6) . ?
C7 H7 0.9500 . ?
C13 C8 1.378(6) . ?
C13 C12 1.423(6) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C9 C8 1.414(6) . ?
C9 H9 0.9500 . ?
C31 C30 1.365(6) . ?
C31 C26 1.415(6) . ?
C31 H31 0.9500 . ?
C52 C53 1.379(6) . ?
C52 C51 1.408(7) . ?
C52 C54 1.473(6) . ?
C17 C16 1.357(6) . ?
C17 C12 1.417(6) . ?
C17 H17 0.9500 . ?
C47 C53 1.411(6) . ?
C47 C46 1.422(6) . ?
C47 C48 1.427(6) . ?
C42 C41 1.523(6) . ?
C42 C37 1.526(6) . ?
C42 H42 1.0000 . ?
C21 C22 1.514(6) . ?
C21 C20 1.526(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11 C12 1.411(6) . ?
C11 C14 1.415(6) . ?
C16 H16 0.9500 . ?
C51 C50 1.373(6) . ?
C51 H51 0.9500 . ?
C44 C45 1.385(6) . ?
C44 C49 1.414(7) . ?
C44 C43 1.467(6) . ?
C50 C46 1.416(6) . ?
C50 H50 0.9500 . ?
C29 C28 1.406(6) . ?
C29 C35 1.421(6) . ?
C29 C30 1.433(6) . ?
C27 C26 1.367(6) . ?
C27 C28 1.418(6) . ?
C27 H27 0.9500 . ?
C43 H43 0.9500 . ?
C46 C45 1.415(6) . ?
C54 H54 0.9500 . ?
C45 H45 0.9500 . ?
C53 H53 0.9500 . ?
C14 H14 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.535(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C37 C38 1.530(6) . ?
C37 H37 1.0000 . ?
C34 C35 1.375(6) . ?
C34 C33 1.418(7) . ?
C34 C36 1.468(6) . ?
C26 C25 1.476(6) . ?
C28 C32 1.421(6) . ?
C49 C48 1.363(7) . ?
C49 H49 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.374(6) . ?
C32 H32 0.9500 . ?
C25 H25 0.9500 . ?
C23 C24 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C6 C5 1.521(6) . ?
C6 C1 1.534(6) . ?
C6 H6 1.0000 . ?
C48 H48 0.9500 . ?
C24 H24 1.0000 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C1 C2 1.537(6) . ?
C1 H1 1.0000 . ?
C4 C5 1.529(6) . ?
C4 C3 1.532(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C41 C40 1.526(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C38 C39 1.521(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C3 C2 1.527(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C40 C39 1.541(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C55 C56 1.300(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

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
C25 N4 C24 117.9(4) . . ?
C43 N6 C42 116.8(4) . . ?
C18 N3 C19 118.2(4) . . ?
C7 N2 C6 118.0(4) . . ?
C36 N5 C37 116.9(4) . . ?
C54 N1 C1 116.6(4) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 C18 120.3(4) . . ?
C16 C15 C18 120.5(4) . . ?
N3 C19 C20 109.1(3) . . ?
N3 C19 C24 108.4(3) . . ?
C20 C19 C24 111.4(4) . . ?
N3 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
C24 C19 H19 109.3 . . ?
N2 C7 C8 121.4(4) . . ?
N2 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C13 C12 121.1(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N3 C18 C15 122.8(4) . . ?
N3 C18 H18 118.6 . . ?
C15 C18 H18 118.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 C7 120.2(4) . . ?
C9 C8 C7 120.3(4) . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 C54 119.1(4) . . ?
C51 C52 C54 121.1(4) . . ?
C16 C17 C12 121.7(4) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C53 C47 C46 118.9(4) . . ?
C53 C47 C48 122.6(4) . . ?
C46 C47 C48 118.5(4) . . ?
N6 C42 C41 110.1(4) . . ?
N6 C42 C37 107.6(3) . . ?
C41 C42 C37 110.4(4) . . ?
N6 C42 H42 109.6 . . ?
C41 C42 H42 109.6 . . ?
C37 C42 H42 109.6 . . ?
C22 C21 C20 110.4(4) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C12 C11 C14 119.2(4) . . ?
C12 C11 C10 118.8(4) . . ?
C14 C11 C10 122.0(4) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C45 C44 C49 119.8(4) . . ?
C45 C44 C43 119.3(4) . . ?
C49 C44 C43 120.9(4) . . ?
C51 C50 C46 120.7(5) . . ?
C51 C50 H50 119.7 . . ?
C46 C50 H50 119.7 . . ?
C28 C29 C35 118.8(4) . . ?
C28 C29 C30 119.2(4) . . ?
C35 C29 C30 121.9(4) . . ?
C26 C27 C28 121.5(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
N6 C43 C44 122.0(4) . . ?
N6 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C46 C50 121.7(4) . . ?
C45 C46 C47 119.3(4) . . ?
C50 C46 C47 119.0(4) . . ?
N1 C54 C52 120.8(4) . . ?
N1 C54 H54 119.6 . . ?
C52 C54 H54 119.6 . . ?
C44 C45 C46 120.7(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C11 C12 C17 118.5(4) . . ?
C11 C12 C13 118.9(4) . . ?
C17 C12 C13 122.6(4) . . ?
C52 C53 C47 121.1(4) . . ?
C52 C53 H53 119.4 . . ?
C47 C53 H53 119.4 . . ?
C15 C14 C11 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C11 C14 H14 119.4 . . ?
C19 C20 C21 111.6(4) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C22 C23 110.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N5 C37 C42 110.8(4) . . ?
N5 C37 C38 108.5(4) . . ?
C42 C37 C38 110.2(4) . . ?
N5 C37 H37 109.1 . . ?
C42 C37 H37 109.1 . . ?
C38 C37 H37 109.1 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 C36 119.6(4) . . ?
C33 C34 C36 121.1(4) . . ?
C27 C26 C31 119.8(4) . . ?
C27 C26 C25 119.5(4) . . ?
C31 C26 C25 120.6(4) . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 C32 119.3(4) . . ?
C27 C28 C32 122.0(4) . . ?
C48 C49 C44 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C33 C32 C28 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C28 C32 H32 119.6 . . ?
N4 C25 C26 121.9(4) . . ?
N4 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C24 C23 C22 111.6(4) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N2 C6 C5 110.1(4) . . ?
N2 C6 C1 107.4(4) . . ?
C5 C6 C1 110.4(4) . . ?
N2 C6 H6 109.6 . . ?
C5 C6 H6 109.6 . . ?
C1 C6 H6 109.6 . . ?
C49 C48 C47 121.1(5) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N4 C24 C23 108.8(4) . . ?
N4 C24 C19 107.8(4) . . ?
C23 C24 C19 111.7(4) . . ?
N4 C24 H24 109.5 . . ?
C23 C24 H24 109.5 . . ?
C19 C24 H24 109.5 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C34 C35 C29 121.5(4) . . ?
C34 C35 H35 119.3 . . ?
C29 C35 H35 119.3 . . ?
N5 C36 C34 123.2(5) . . ?
N5 C36 H36 118.4 . . ?
C34 C36 H36 118.4 . . ?
N1 C1 C6 108.6(4) . . ?
N1 C1 C2 107.7(4) . . ?
C6 C1 C2 110.5(4) . . ?
N1 C1 H1 110.0 . . ?
C6 C1 H1 110.0 . . ?
C2 C1 H1 110.0 . . ?
C5 C4 C3 110.4(4) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 111.1(4) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C42 C41 C40 111.7(4) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C39 C38 C37 111.0(4) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C2 C3 C4 110.2(4) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C41 C40 C39 110.6(4) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C38 C39 C40 111.1(4) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C56 C55 Cl2 124.5(5) . . ?
C56 C55 H55 117.8 . . ?
Cl2 C55 H55 117.8 . . ?
C55 C56 Cl1 124.5(5) . . ?
C55 C56 H56 117.8 . . ?
Cl1 C56 H56 117.8 . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.065



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1A
_database_code_depnum_ccdc_archive 'CCDC 2177718'
loop_
_audit_author_name
_audit_author_address
'Lukman Alimi'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H56 Cl2 N6'
_chemical_formula_sum            'C55 H56 Cl2 N6'
_chemical_formula_weight         871.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   17.7583(19)
_cell_length_b                   5.3589(6)
_cell_length_c                   25.148(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.803(4)
_cell_angle_gamma                90
_cell_volume                     2371.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2197
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.81

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   0.967
_exptl_transmission_factor_max   0.982
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42751
_diffrn_reflns_av_unetI/netI     0.2126
_diffrn_reflns_av_R_equivalents  0.1788
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11849
_reflns_number_gt                5639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+1.0042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(10)
_chemical_absolute_configuration .
_refine_ls_number_reflns         11849
_refine_ls_number_parameters     568
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2273
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N6 N 0.7464(3) 0.1282(13) 0.5229(2) 0.0205(14) Uani 1 1 d . . . . .
N1 N 0.2590(3) 0.3011(13) 0.1783(2) 0.0248(16) Uani 1 1 d . . . . .
N4 N 0.8456(3) 0.9186(14) 0.1113(2) 0.0230(15) Uani 1 1 d . . . . .
N5 N 0.8821(3) 0.2331(13) 0.4737(2) 0.0219(14) Uani 1 1 d . . . . .
N3 N 0.7139(3) 0.8596(14) 0.0321(2) 0.0255(15) Uani 1 1 d . . . . .
N2 N 0.2739(3) -0.0014(13) 0.2729(2) 0.0224(15) Uani 1 1 d . . . . .
C34 C 0.8563(4) 0.4256(15) 0.3866(3) 0.0190(16) Uani 1 1 d . . . . .
C26 C 0.8446(4) 0.6805(15) 0.1917(3) 0.0182(16) Uani 1 1 d . . . . .
C36 C 0.8537(4) 0.4161(16) 0.4446(2) 0.0209(17) Uani 1 1 d . . . . .
H36 H 0.830220 0.549151 0.461183 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4814(4) 0.4639(16) 0.0930(3) 0.0231(18) Uani 1 1 d . . . . .
C28 C 0.8694(4) 0.4573(15) 0.2765(3) 0.0189(16) Uani 1 1 d . . . . .
C33 C 0.8984(4) 0.2456(15) 0.3618(3) 0.0215(16) Uani 1 1 d . . . . .
H33 H 0.922764 0.113231 0.382633 0.026 Uiso 1 1 calc R U . . .
C45 C 0.5932(4) 0.2499(16) 0.4782(3) 0.0215(17) Uani 1 1 d . . . . .
H45 H 0.616344 0.355765 0.506057 0.026 Uiso 1 1 calc R U . . .
C32 C 0.9043(4) 0.2600(15) 0.3085(3) 0.0214(17) Uani 1 1 d . . . . .
H32 H 0.932263 0.136240 0.292451 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3725(4) 0.3901(16) 0.1404(3) 0.0226(17) Uani 1 1 d . . . . .
C29 C 0.8263(4) 0.6377(15) 0.3010(3) 0.0220(17) Uani 1 1 d . . . . .
C37 C 0.8791(4) 0.2506(16) 0.5315(2) 0.0218(17) Uani 1 1 d . . . . .
H37 H 0.860509 0.420235 0.539932 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8767(4) 0.4845(16) 0.2211(3) 0.0233(17) Uani 1 1 d . . . . .
H27 H 0.904463 0.363348 0.204191 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6324(4) 0.0376(16) 0.4640(3) 0.0239(18) Uani 1 1 d . . . . .
C43 C 0.7093(4) -0.0225(17) 0.4905(3) 0.0249(18) Uani 1 1 d . . . . .
H43 H 0.731610 -0.177739 0.483235 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6711(4) 0.9144(17) 0.0665(3) 0.0257(18) Uani 1 1 d . . . . .
H18 H 0.680825 1.064133 0.086448 0.031 Uiso 1 1 calc R U . . .
C39 C 0.9585(4) 0.2033(16) 0.6218(3) 0.0214(17) Uani 1 1 d . . . . .
H39A H 1.010717 0.173881 0.640082 0.026 Uiso 1 1 calc R U . . .
H39B H 0.940647 0.365134 0.634363 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5284(4) 0.3982(18) 0.0546(3) 0.0277(19) Uani 1 1 d . . . . .
H17 H 0.516751 0.252916 0.033444 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8542(4) 0.7098(17) 0.1345(3) 0.0250(18) Uani 1 1 d . . . . .
H25 H 0.867135 0.568289 0.114884 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8510(4) 0.9233(17) 0.0529(3) 0.0227(18) Uani 1 1 d . . . . .
H24 H 0.857919 0.749615 0.039890 0.027 Uiso 1 1 calc R U . . .
C51 C 0.3832(4) 0.0596(16) 0.3392(3) 0.0223(17) Uani 1 1 d . . . . .
C46 C 0.5221(4) 0.3068(16) 0.4526(3) 0.0232(18) Uani 1 1 d . . . . .
H46 H 0.496188 0.450013 0.463034 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4180(4) 0.3207(17) 0.1022(3) 0.0259(19) Uani 1 1 d . . . . .
H9 H 0.406141 0.173301 0.081768 0.031 Uiso 1 1 calc R U . . .
C42 C 0.8232(4) 0.0551(16) 0.5466(3) 0.0208(17) Uani 1 1 d . . . . .
H42 H 0.835879 -0.110497 0.531734 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4988(4) 0.6834(16) 0.1244(3) 0.0240(18) Uani 1 1 d . . . . .
C23 C 0.9171(4) 1.0839(16) 0.0419(3) 0.0243(18) Uani 1 1 d . . . . .
H23A H 0.965163 1.010263 0.059639 0.029 Uiso 1 1 calc R U . . .
H23B H 0.911890 1.252590 0.057022 0.029 Uiso 1 1 calc R U . . .
C47 C 0.4871(4) 0.1501(16) 0.4102(3) 0.0231(18) Uani 1 1 d . . . . .
C13 C 0.3908(4) 0.6056(16) 0.1711(3) 0.0255(18) Uani 1 1 d . . . . .
H13 H 0.360308 0.651587 0.197756 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7918(4) 0.8366(16) 0.2688(3) 0.0237(17) Uani 1 1 d . . . . .
H30 H 0.761724 0.955553 0.284328 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2007(4) 0.1130(16) 0.1871(3) 0.0210(17) Uani 1 1 d . . . . .
H6 H 0.213321 -0.052129 0.171987 0.025 Uiso 1 1 calc R U . . .
C52 C 0.4217(4) -0.1561(17) 0.3264(3) 0.0289(19) Uani 1 1 d . . . . .
H52 H 0.399194 -0.261268 0.298176 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8011(4) 0.8596(17) 0.2163(3) 0.0250(18) Uani 1 1 d . . . . .
H31 H 0.778477 0.995823 0.195867 0.030 Uiso 1 1 calc R U . . .
C54 C 0.3092(4) 0.1334(17) 0.3094(3) 0.0244(18) Uani 1 1 d . . . . .
H54 H 0.287186 0.287458 0.317996 0.029 Uiso 1 1 calc R U . . .
C49 C 0.5985(4) -0.1162(17) 0.4242(3) 0.0269(18) Uani 1 1 d . . . . .
H49 H 0.624613 -0.261646 0.415226 0.032 Uiso 1 1 calc R U . . .
C35 C 0.8219(4) 0.6130(16) 0.3565(3) 0.0229(17) Uani 1 1 d . . . . .
H35 H 0.793581 0.733018 0.373287 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3080(4) 0.2301(17) 0.1494(3) 0.0250(18) Uani 1 1 d . . . . .
H7 H 0.303021 0.069783 0.133191 0.030 Uiso 1 1 calc R U . . .
C48 C 0.5252(4) -0.0638(15) 0.3961(3) 0.0224(17) Uani 1 1 d . . . . .
C15 C 0.6074(4) 0.7598(17) 0.0770(3) 0.0263(18) Uani 1 1 d . . . . .
C16 C 0.5904(4) 0.5376(16) 0.0470(3) 0.0270(19) Uani 1 1 d . . . . .
H16 H 0.622157 0.485867 0.021590 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4511(4) 0.7495(17) 0.1635(3) 0.0291(19) Uani 1 1 d . . . . .
H12 H 0.461814 0.896010 0.184476 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9068(4) -0.0031(17) 0.6358(3) 0.0271(19) Uani 1 1 d . . . . .
H40A H 0.906374 -0.005848 0.675136 0.033 Uiso 1 1 calc R U . . .
H40B H 0.926595 -0.165634 0.625135 0.033 Uiso 1 1 calc R U . . .
C41 C 0.8251(4) 0.0333(18) 0.6073(3) 0.0261(19) Uani 1 1 d . . . . .
H41A H 0.793456 -0.110013 0.615526 0.031 Uiso 1 1 calc R U . . .
H41B H 0.803280 0.186288 0.621155 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8464(4) 1.2162(18) -0.0466(3) 0.0292(19) Uani 1 1 d . . . . .
H21A H 0.841378 1.389953 -0.034152 0.035 Uiso 1 1 calc R U . . .
H21B H 0.848046 1.220026 -0.085742 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1996(4) 0.0924(17) 0.2475(3) 0.0243(19) Uani 1 1 d . . . . .
H1 H 0.189606 0.260099 0.262554 0.029 Uiso 1 1 calc R U . . .
C53 C 0.4907(4) -0.2171(17) 0.3535(3) 0.030(2) Uani 1 1 d . . . . .
H53 H 0.515952 -0.363272 0.343958 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5622(4) 0.8250(17) 0.1148(3) 0.0291(19) Uani 1 1 d . . . . .
H14 H 0.574144 0.972087 0.135256 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7754(4) 1.0304(17) 0.0250(3) 0.0250(18) Uani 1 1 d . . . . .
H19 H 0.765616 1.195246 0.041398 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4155(4) 0.2070(16) 0.3814(3) 0.0235(17) Uani 1 1 d . . . . .
H50 H 0.388736 0.349670 0.391243 0.028 Uiso 1 1 calc R U . . .
C22 C 0.9197(4) 1.1039(18) -0.0184(3) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.963259 1.209743 -0.024857 0.038 Uiso 1 1 calc R U . . .
H22B H 0.927243 0.935974 -0.033195 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9591(4) 0.2125(17) 0.5617(3) 0.0243(18) Uani 1 1 d . . . . .
H38A H 0.980408 0.054674 0.549690 0.029 Uiso 1 1 calc R U . . .
H38B H 0.992275 0.350794 0.552940 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1229(4) 0.2037(18) 0.1602(3) 0.030(2) Uani 1 1 d . . . . .
H5A H 0.112889 0.372437 0.173610 0.036 Uiso 1 1 calc R U . . .
H5B H 0.123298 0.215179 0.120921 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7784(4) 1.0652(17) -0.0350(3) 0.028(2) Uani 1 1 d . . . . .
H20A H 0.780045 0.899178 -0.052093 0.033 Uiso 1 1 calc R U . . .
H20B H 0.731334 1.149956 -0.051376 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1382(4) -0.0907(18) 0.2590(3) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.137896 -0.102996 0.298230 0.034 Uiso 1 1 calc R U . . .
H2B H 0.149780 -0.258152 0.245550 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0602(4) 0.0278(18) 0.1716(3) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.067246 -0.136144 0.154809 0.036 Uiso 1 1 calc R U . . .
H4B H 0.010426 0.095637 0.155455 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0601(4) -0.0074(19) 0.2321(3) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.046180 0.151742 0.248259 0.037 Uiso 1 1 calc R U . . .
H3B H 0.021709 -0.134153 0.238363 0.037 Uiso 1 1 calc R U . . .
C55 C 0.6134(6) 0.469(2) 0.2532(4) 0.066(4) Uani 1 1 d . . . . .
H55A H 0.640512 0.617922 0.269163 0.079 Uiso 1 1 calc R U . . .
H55B H 0.561453 0.521132 0.237954 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66060(14) 0.3571(6) 0.20116(11) 0.0574(8) Uani 1 1 d . . . . .
Cl2 Cl 0.6074(5) 0.2586(11) 0.3016(3) 0.269(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N6 C43 1.266(10) . ?
N6 C42 1.465(9) . ?
N1 C7 1.265(9) . ?
N1 C6 1.483(9) . ?
N4 C25 1.262(11) . ?
N4 C24 1.482(8) . ?
N5 C36 1.285(10) . ?
N5 C37 1.465(8) . ?
N3 C18 1.262(9) . ?
N3 C19 1.454(10) . ?
N2 C54 1.266(10) . ?
N2 C1 1.473(9) . ?
C34 C35 1.354(11) . ?
C34 C33 1.416(10) . ?
C34 C36 1.466(9) . ?
C26 C27 1.363(11) . ?
C26 C31 1.425(11) . ?
C26 C25 1.479(9) . ?
C36 H36 0.9500 . ?
C10 C17 1.402(10) . ?
C10 C9 1.407(10) . ?
C10 C11 1.428(11) . ?
C28 C32 1.419(10) . ?
C28 C29 1.424(11) . ?
C28 C27 1.425(10) . ?
C33 C32 1.362(9) . ?
C33 H33 0.9500 . ?
C45 C46 1.371(9) . ?
C45 C44 1.405(11) . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C8 C9 1.389(10) . ?
C8 C13 1.403(12) . ?
C8 C7 1.473(11) . ?
C29 C35 1.414(10) . ?
C29 C30 1.426(10) . ?
C37 C42 1.526(11) . ?
C37 C38 1.531(9) . ?
C37 H37 1.0000 . ?
C27 H27 0.9500 . ?
C44 C49 1.371(11) . ?
C44 C43 1.472(10) . ?
C43 H43 0.9500 . ?
C18 C15 1.455(11) . ?
C18 H18 0.9500 . ?
C39 C40 1.509(11) . ?
C39 C38 1.514(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C17 C16 1.365(11) . ?
C17 H17 0.9500 . ?
C25 H25 0.9500 . ?
C24 C23 1.512(11) . ?
C24 C19 1.539(10) . ?
C24 H24 1.0000 . ?
C51 C50 1.383(10) . ?
C51 C52 1.403(12) . ?
C51 C54 1.476(10) . ?
C46 C47 1.433(10) . ?
C46 H46 0.9500 . ?
C9 H9 0.9500 . ?
C42 C41 1.529(9) . ?
C42 H42 1.0000 . ?
C11 C14 1.405(11) . ?
C11 C12 1.427(10) . ?
C23 C22 1.526(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C47 C48 1.402(11) . ?
C47 C50 1.408(9) . ?
C13 C12 1.354(11) . ?
C13 H13 0.9500 . ?
C30 C31 1.357(9) . ?
C30 H30 0.9500 . ?
C6 C1 1.527(10) . ?
C6 C5 1.533(10) . ?
C6 H6 1.0000 . ?
C52 C53 1.358(10) . ?
C52 H52 0.9500 . ?
C31 H31 0.9500 . ?
C54 H54 0.9500 . ?
C49 C48 1.422(9) . ?
C49 H49 0.9500 . ?
C35 H35 0.9500 . ?
C7 H7 0.9500 . ?
C48 C53 1.421(10) . ?
C15 C14 1.368(10) . ?
C15 C16 1.421(12) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C40 C41 1.540(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C21 C20 1.514(11) . ?
C21 C22 1.520(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C1 C2 1.524(11) . ?
C1 H1 1.0000 . ?
C53 H53 0.9500 . ?
C14 H14 0.9500 . ?
C19 C20 1.529(9) . ?
C19 H19 1.0000 . ?
C50 H50 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C5 C4 1.517(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C2 C3 1.525(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C3 1.534(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C55 Cl2 1.672(11) . ?
C55 Cl1 1.752(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
C43 N6 C42 117.7(7) . . ?
C7 N1 C6 115.4(7) . . ?
C25 N4 C24 117.0(7) . . ?
C36 N5 C37 116.8(7) . . ?
C18 N3 C19 118.1(7) . . ?
C54 N2 C1 116.4(7) . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 C36 120.7(7) . . ?
C33 C34 C36 120.3(7) . . ?
C27 C26 C31 119.6(6) . . ?
C27 C26 C25 120.9(7) . . ?
C31 C26 C25 119.4(7) . . ?
N5 C36 C34 121.9(7) . . ?
N5 C36 H36 119.0 . . ?
C34 C36 H36 119.0 . . ?
C17 C10 C9 122.7(7) . . ?
C17 C10 C11 118.9(7) . . ?
C9 C10 C11 118.4(7) . . ?
C32 C28 C29 118.7(6) . . ?
C32 C28 C27 122.7(7) . . ?
C29 C28 C27 118.6(7) . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C46 C45 C44 121.1(7) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C33 C32 C28 120.9(7) . . ?
C33 C32 H32 119.5 . . ?
C28 C32 H32 119.5 . . ?
C9 C8 C13 119.2(7) . . ?
C9 C8 C7 119.3(7) . . ?
C13 C8 C7 121.5(7) . . ?
C35 C29 C28 117.9(7) . . ?
C35 C29 C30 123.6(7) . . ?
C28 C29 C30 118.4(6) . . ?
N5 C37 C42 108.4(6) . . ?
N5 C37 C38 109.1(6) . . ?
C42 C37 C38 112.1(6) . . ?
N5 C37 H37 109.1 . . ?
C42 C37 H37 109.1 . . ?
C38 C37 H37 109.1 . . ?
C26 C27 C28 121.5(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C49 C44 C45 119.3(7) . . ?
C49 C44 C43 119.2(8) . . ?
C45 C44 C43 121.5(7) . . ?
N6 C43 C44 121.5(8) . . ?
N6 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
N3 C18 C15 123.3(8) . . ?
N3 C18 H18 118.4 . . ?
C15 C18 H18 118.4 . . ?
C40 C39 C38 110.1(6) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C16 C17 C10 121.7(8) . . ?
C16 C17 H17 119.2 . . ?
C10 C17 H17 119.2 . . ?
N4 C25 C26 121.5(8) . . ?
N4 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
N4 C24 C23 110.3(6) . . ?
N4 C24 C19 106.8(6) . . ?
C23 C24 C19 110.8(7) . . ?
N4 C24 H24 109.6 . . ?
C23 C24 H24 109.6 . . ?
C19 C24 H24 109.6 . . ?
C50 C51 C52 118.9(7) . . ?
C50 C51 C54 119.0(7) . . ?
C52 C51 C54 122.2(7) . . ?
C45 C46 C47 119.9(7) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C8 C9 C10 121.5(8) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
N6 C42 C37 108.4(6) . . ?
N6 C42 C41 108.7(6) . . ?
C37 C42 C41 112.0(6) . . ?
N6 C42 H42 109.2 . . ?
C37 C42 H42 109.2 . . ?
C41 C42 H42 109.2 . . ?
C14 C11 C12 123.3(8) . . ?
C14 C11 C10 117.8(7) . . ?
C12 C11 C10 118.8(7) . . ?
C24 C23 C22 110.6(6) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C48 C47 C50 118.8(7) . . ?
C48 C47 C46 119.4(6) . . ?
C50 C47 C46 121.8(7) . . ?
C12 C13 C8 121.4(8) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C31 C30 C29 121.4(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N1 C6 C1 107.5(6) . . ?
N1 C6 C5 108.9(7) . . ?
C1 C6 C5 109.3(6) . . ?
N1 C6 H6 110.4 . . ?
C1 C6 H6 110.4 . . ?
C5 C6 H6 110.4 . . ?
C53 C52 C51 121.1(7) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C30 C31 C26 120.4(8) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
N2 C54 C51 122.3(8) . . ?
N2 C54 H54 118.9 . . ?
C51 C54 H54 118.9 . . ?
C44 C49 C48 121.8(8) . . ?
C44 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C34 C35 C29 122.7(7) . . ?
C34 C35 H35 118.6 . . ?
C29 C35 H35 118.6 . . ?
N1 C7 C8 121.5(8) . . ?
N1 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C47 C48 C53 119.3(7) . . ?
C47 C48 C49 118.5(7) . . ?
C53 C48 C49 122.3(7) . . ?
C14 C15 C16 118.7(8) . . ?
C14 C15 C18 121.6(8) . . ?
C16 C15 C18 119.6(7) . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C39 C40 C41 111.3(7) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 111.5(6) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C20 C21 C22 110.8(7) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N2 C1 C2 108.7(7) . . ?
N2 C1 C6 108.9(6) . . ?
C2 C1 C6 109.9(6) . . ?
N2 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
C6 C1 H1 109.8 . . ?
C52 C53 C48 120.5(8) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C15 C14 C11 122.7(8) . . ?
C15 C14 H14 118.6 . . ?
C11 C14 H14 118.6 . . ?
N3 C19 C20 109.0(6) . . ?
N3 C19 C24 109.4(7) . . ?
C20 C19 C24 110.6(6) . . ?
N3 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
C24 C19 H19 109.3 . . ?
C51 C50 C47 121.4(8) . . ?
C51 C50 H50 119.3 . . ?
C47 C50 H50 119.3 . . ?
C21 C22 C23 110.6(6) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C39 C38 C37 111.6(6) . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C4 C5 C6 111.1(7) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C21 C20 C19 112.9(6) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C1 C2 C3 111.1(7) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C5 C4 C3 111.3(6) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C2 C3 C4 110.6(6) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
Cl2 C55 Cl1 113.4(7) . . ?
Cl2 C55 H55A 108.9 . . ?
Cl1 C55 H55A 108.9 . . ?
Cl2 C55 H55B 108.9 . . ?
Cl1 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.074



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-cis-DCE
_database_code_depnum_ccdc_archive 'CCDC 2177716'
loop_
_audit_author_name
_audit_author_address
'Lukman Alimi'
;King Abdullah University of Science and Technology
Saudi Arabia
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H56 Cl2 N6'
_chemical_formula_sum            'C56 H56 Cl2 N6'
_chemical_formula_weight         883.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   17.7194(16)
_cell_length_b                   5.4334(5)
_cell_length_c                   25.100(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.674(4)
_cell_angle_gamma                90
_cell_volume                     2394.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7543
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.94

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.967
_exptl_transmission_factor_max   0.984
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85085
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         26.336
_diffrn_reflns_theta_full        26.336
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9709
_reflns_number_gt                7170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.9965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9709
_refine_ls_number_parameters     577
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.65518(8) 0.2997(3) 0.33124(5) 0.0475(4) Uani 1 1 d . . . . .
Cl2 Cl 0.65803(8) 0.3917(3) 0.20437(6) 0.0489(4) Uani 1 1 d . . . . .
N5 N 0.8812(2) 0.2470(7) 0.47371(13) 0.0233(8) Uani 1 1 d . . . . .
N6 N 0.7466(2) 0.1303(7) 0.52349(14) 0.0246(8) Uani 1 1 d . . . . .
N2 N 0.2588(2) 0.2931(7) 0.17766(15) 0.0266(8) Uani 1 1 d . . . . .
N4 N 0.8450(2) 0.9205(7) 0.11018(14) 0.0245(8) Uani 1 1 d . . . . .
N3 N 0.7140(2) 0.8633(7) 0.03105(14) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.2743(2) -0.0027(7) 0.27249(15) 0.0274(8) Uani 1 1 d . . . . .
C48 C 0.8786(2) 0.2603(8) 0.53171(15) 0.0205(9) Uani 1 1 d . . . . .
H48 H 0.859384 0.425937 0.540924 0.025 Uiso 1 1 calc R U . . .
C45 C 0.8573(2) 0.4359(8) 0.38702(16) 0.0209(9) Uani 1 1 d . . . . .
C42 C 0.8011(2) 0.8651(8) 0.21621(17) 0.0243(9) Uani 1 1 d . . . . .
H42 H 0.778029 0.998812 0.195766 0.029 Uiso 1 1 calc R U . . .
C38 C 0.8754(2) 0.4903(8) 0.22065(17) 0.0227(9) Uani 1 1 d . . . . .
H38 H 0.901298 0.367013 0.203287 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6070(2) 0.7592(9) 0.07542(17) 0.0256(9) Uani 1 1 d . . . . .
C36 C 0.8531(2) 0.7141(8) 0.13415(17) 0.0249(9) Uani 1 1 d . . . . .
H36 H 0.865142 0.572735 0.114670 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8441(2) 0.6890(8) 0.19163(16) 0.0234(9) Uani 1 1 d . . . . .
C44 C 0.8976(2) 0.2539(8) 0.36150(17) 0.0233(9) Uani 1 1 d . . . . .
H44 H 0.920693 0.119852 0.381821 0.028 Uiso 1 1 calc R U . . .
C41 C 0.7927(2) 0.8429(8) 0.26949(16) 0.0249(9) Uani 1 1 d . . . . .
H41 H 0.763173 0.960560 0.285564 0.030 Uiso 1 1 calc R U . . .
C43 C 0.9033(2) 0.2708(8) 0.30797(17) 0.0236(9) Uani 1 1 d . . . . .
H43 H 0.930644 0.148013 0.291555 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5910(3) 0.5386(8) 0.04572(18) 0.0262(10) Uani 1 1 d . . . . .
H27 H 0.623082 0.489657 0.020187 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8546(2) 0.4257(9) 0.44483(16) 0.0240(9) Uani 1 1 d . . . . .
H47 H 0.832015 0.558847 0.461450 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5925(2) 0.2481(8) 0.47930(17) 0.0255(9) Uani 1 1 d . . . . .
H2 H 0.615894 0.355081 0.506589 0.031 Uiso 1 1 calc R U . . .
C50 C 0.9586(2) 0.2110(8) 0.62174(16) 0.0241(9) Uani 1 1 d . . . . .
H50A H 1.011097 0.183470 0.639734 0.029 Uiso 1 1 calc R U . . .
H50B H 0.940249 0.369393 0.634721 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3722(2) 0.3869(9) 0.13891(17) 0.0257(9) Uani 1 1 d . . . . .
C22 C 0.4976(3) 0.6811(8) 0.12239(19) 0.0265(10) Uani 1 1 d . . . . .
C18 C 0.3084(2) 0.2277(8) 0.14798(17) 0.0248(9) Uani 1 1 d . . . . .
H18 H 0.303812 0.070640 0.131227 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4865(2) 0.1479(8) 0.41108(17) 0.0234(9) Uani 1 1 d . . . . .
C40 C 0.8276(2) 0.6464(8) 0.30102(17) 0.0223(9) Uani 1 1 d . . . . .
C35 C 0.8504(2) 0.9278(9) 0.05270(16) 0.0240(9) Uani 1 1 d . . . . .
H35 H 0.857295 0.756786 0.039408 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5976(2) -0.1212(9) 0.42658(18) 0.0270(9) Uani 1 1 d . . . . .
H6 H 0.623201 -0.267220 0.418424 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5298(2) 0.3960(9) 0.05345(17) 0.0271(9) Uani 1 1 d . . . . .
H26 H 0.519814 0.249515 0.033082 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4184(2) 0.3187(8) 0.10080(18) 0.0261(9) Uani 1 1 d . . . . .
H20 H 0.407519 0.171928 0.080672 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5611(2) 0.8259(9) 0.11297(18) 0.0283(10) Uani 1 1 d . . . . .
H25 H 0.572147 0.972478 0.133127 0.034 Uiso 1 1 calc R U . . .
C49 C 0.9587(2) 0.2232(9) 0.56102(16) 0.0253(10) Uani 1 1 d . . . . .
H49A H 0.991590 0.360874 0.552347 0.030 Uiso 1 1 calc R U . . .
H49B H 0.980171 0.068649 0.548516 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8694(2) 0.4679(8) 0.27627(17) 0.0224(9) Uani 1 1 d . . . . .
C51 C 0.9074(3) 0.0038(8) 0.63590(17) 0.0259(10) Uani 1 1 d . . . . .
H51A H 0.907004 0.000038 0.675295 0.031 Uiso 1 1 calc R U . . .
H51B H 0.927732 -0.155538 0.624988 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5220(2) 0.3020(9) 0.45338(17) 0.0258(9) Uani 1 1 d . . . . .
H3 H 0.496011 0.443844 0.463532 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3829(3) 0.0589(8) 0.33984(18) 0.0259(10) Uani 1 1 d . . . . .
C17 C 0.2004(2) 0.1123(9) 0.18656(17) 0.0246(9) Uani 1 1 d . . . . .
H17 H 0.212832 -0.050327 0.171216 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4810(2) 0.4642(8) 0.09163(17) 0.0244(9) Uani 1 1 d . . . . .
C29 C 0.6707(2) 0.9191(9) 0.06564(18) 0.0266(9) Uani 1 1 d . . . . .
H29 H 0.679546 1.067227 0.085606 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7090(3) -0.0229(8) 0.49218(17) 0.0252(10) Uani 1 1 d . . . . .
H54 H 0.731374 -0.177050 0.485621 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5252(3) -0.0676(8) 0.39797(18) 0.0261(9) Uani 1 1 d . . . . .
C12 C 0.2004(2) 0.0881(9) 0.24739(17) 0.0240(9) Uani 1 1 d . . . . .
H12 H 0.190337 0.252729 0.262769 0.029 Uiso 1 1 calc R U . . .
C46 C 0.8230(2) 0.6286(8) 0.35672(17) 0.0235(9) Uani 1 1 d . . . . .
H46 H 0.796004 0.750604 0.373612 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6315(2) 0.0329(8) 0.46580(18) 0.0248(9) Uani 1 1 d . . . . .
C24 C 0.3884(3) 0.6028(8) 0.16918(19) 0.0273(10) Uani 1 1 d . . . . .
H24 H 0.356713 0.649577 0.195127 0.033 Uiso 1 1 calc R U . . .
C52 C 0.8262(3) 0.0382(9) 0.60769(18) 0.0280(10) Uani 1 1 d . . . . .
H52A H 0.794788 -0.104043 0.615873 0.034 Uiso 1 1 calc R U . . .
H52B H 0.804063 0.188196 0.621730 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4907(3) -0.2188(9) 0.35544(19) 0.0314(10) Uani 1 1 d . . . . .
H7 H 0.516139 -0.363888 0.346385 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9212(3) 1.1073(10) -0.01865(18) 0.0332(11) Uani 1 1 d . . . . .
H33A H 0.964955 1.211632 -0.024985 0.040 Uiso 1 1 calc R U . . .
H33B H 0.928644 0.941985 -0.033691 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4152(3) 0.2043(8) 0.38150(18) 0.0270(10) Uani 1 1 d . . . . .
H9 H 0.388775 0.347014 0.390687 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4496(3) 0.7463(9) 0.16153(19) 0.0296(10) Uani 1 1 d . . . . .
H23 H 0.460275 0.890727 0.182517 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7760(2) 1.0341(8) 0.02434(17) 0.0233(9) Uani 1 1 d . . . . .
H30 H 0.765935 1.197005 0.040529 0.028 Uiso 1 1 calc R U . . .
C53 C 0.8238(2) 0.0609(8) 0.54702(17) 0.0233(9) Uani 1 1 d . . . . .
H53 H 0.837430 -0.100879 0.531880 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4216(3) -0.1598(9) 0.32719(19) 0.0313(11) Uani 1 1 d . . . . .
H8 H 0.399319 -0.264567 0.299106 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3098(2) 0.1287(9) 0.30937(18) 0.0263(10) Uani 1 1 d . . . . .
H11 H 0.287657 0.280846 0.317699 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9179(3) 1.0866(9) 0.04178(18) 0.0284(10) Uani 1 1 d . . . . .
H34A H 0.965807 1.012655 0.059603 0.034 Uiso 1 1 calc R U . . .
H34B H 0.912960 1.252857 0.057059 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8474(3) 1.2200(9) -0.04681(18) 0.0325(11) Uani 1 1 d . . . . .
H32A H 0.841858 1.389732 -0.033568 0.039 Uiso 1 1 calc R U . . .
H32B H 0.849435 1.227960 -0.086005 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1227(3) 0.1993(9) 0.15987(19) 0.0301(11) Uani 1 1 d . . . . .
H16A H 0.122857 0.208226 0.120494 0.036 Uiso 1 1 calc R U . . .
H16B H 0.112687 0.366648 0.172873 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1388(3) -0.0916(10) 0.25885(18) 0.0316(10) Uani 1 1 d . . . . .
H13A H 0.138756 -0.105019 0.298177 0.038 Uiso 1 1 calc R U . . .
H13B H 0.149998 -0.256463 0.245040 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7791(3) 1.0652(9) -0.03596(18) 0.0297(11) Uani 1 1 d . . . . .
H31A H 0.782202 0.901089 -0.052649 0.036 Uiso 1 1 calc R U . . .
H31B H 0.731650 1.145420 -0.052781 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0604(3) -0.0074(11) 0.23248(19) 0.0351(12) Uani 1 1 d . . . . .
H14A H 0.021770 -0.131018 0.239216 0.042 Uiso 1 1 calc R U . . .
H14B H 0.047207 0.150306 0.248673 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0593(3) 0.0259(10) 0.17211(18) 0.0327(11) Uani 1 1 d . . . . .
H15A H 0.009390 0.093727 0.156426 0.039 Uiso 1 1 calc R U . . .
H15B H 0.065775 -0.136116 0.155262 0.039 Uiso 1 1 calc R U . . .
C55 C 0.5769(3) 0.2679(11) 0.2831(2) 0.0422(12) Uani 1 1 d . . . . .
H55 H 0.530170 0.218530 0.294458 0.051 Uiso 1 1 calc R U . . .
C56 C 0.5782(3) 0.3078(10) 0.2319(2) 0.0411(12) Uani 1 1 d . . . . .
H56 H 0.531931 0.289097 0.208311 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 C55 1.721(5) . ?
Cl2 C56 1.716(5) . ?
N5 C47 1.264(6) . ?
N5 C48 1.465(5) . ?
N6 C54 1.271(6) . ?
N6 C53 1.465(5) . ?
N2 C18 1.276(6) . ?
N2 C17 1.465(6) . ?
N4 C36 1.272(6) . ?
N4 C35 1.459(5) . ?
N3 C29 1.271(6) . ?
N3 C30 1.465(5) . ?
N1 C11 1.267(6) . ?
N1 C12 1.461(6) . ?
C48 C49 1.523(6) . ?
C48 C53 1.537(6) . ?
C48 H48 1.0000 . ?
C45 C46 1.386(6) . ?
C45 C44 1.421(6) . ?
C45 C47 1.459(6) . ?
C42 C41 1.370(6) . ?
C42 C37 1.415(6) . ?
C42 H42 0.9500 . ?
C38 C37 1.377(6) . ?
C38 C39 1.420(6) . ?
C38 H38 0.9500 . ?
C28 C25 1.373(6) . ?
C28 C27 1.420(6) . ?
C28 C29 1.470(6) . ?
C36 C37 1.479(6) . ?
C36 H36 0.9500 . ?
C44 C43 1.364(6) . ?
C44 H44 0.9500 . ?
C41 C40 1.420(6) . ?
C41 H41 0.9500 . ?
C43 C39 1.419(6) . ?
C43 H43 0.9500 . ?
C27 C26 1.366(6) . ?
C27 H27 0.9500 . ?
C47 H47 0.9500 . ?
C2 C3 1.362(6) . ?
C2 C1 1.421(6) . ?
C2 H2 0.9500 . ?
C50 C51 1.517(6) . ?
C50 C49 1.526(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C19 C20 1.390(6) . ?
C19 C24 1.407(7) . ?
C19 C18 1.465(6) . ?
C22 C21 1.418(6) . ?
C22 C25 1.418(6) . ?
C22 C23 1.427(6) . ?
C18 H18 0.9500 . ?
C4 C9 1.411(6) . ?
C4 C5 1.418(6) . ?
C4 C3 1.430(6) . ?
C40 C39 1.413(6) . ?
C40 C46 1.414(6) . ?
C35 C30 1.526(6) . ?
C35 C34 1.528(6) . ?
C35 H35 1.0000 . ?
C6 C1 1.369(6) . ?
C6 C5 1.413(6) . ?
C6 H6 0.9500 . ?
C26 C21 1.423(6) . ?
C26 H26 0.9500 . ?
C20 C21 1.406(6) . ?
C20 H20 0.9500 . ?
C25 H25 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 C52 1.528(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C3 H3 0.9500 . ?
C10 C9 1.373(6) . ?
C10 C8 1.429(6) . ?
C10 C11 1.463(6) . ?
C17 C16 1.524(6) . ?
C17 C12 1.532(6) . ?
C17 H17 1.0000 . ?
C29 H29 0.9500 . ?
C54 C1 1.475(6) . ?
C54 H54 0.9500 . ?
C5 C7 1.419(6) . ?
C12 C13 1.520(6) . ?
C12 H12 1.0000 . ?
C46 H46 0.9500 . ?
C24 C23 1.370(6) . ?
C24 H24 0.9500 . ?
C52 C53 1.523(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C7 C8 1.369(6) . ?
C7 H7 0.9500 . ?
C33 C32 1.529(7) . ?
C33 C34 1.530(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C30 C31 1.531(6) . ?
C30 H30 1.0000 . ?
C53 H53 1.0000 . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C32 C31 1.528(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C16 C15 1.528(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C13 C14 1.527(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C14 C15 1.524(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C55 C56 1.308(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

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
C47 N5 C48 118.2(4) . . ?
C54 N6 C53 117.7(4) . . ?
C18 N2 C17 117.2(4) . . ?
C36 N4 C35 118.3(4) . . ?
C29 N3 C30 117.3(4) . . ?
C11 N1 C12 116.9(4) . . ?
N5 C48 C49 108.8(3) . . ?
N5 C48 C53 108.6(3) . . ?
C49 C48 C53 111.4(3) . . ?
N5 C48 H48 109.3 . . ?
C49 C48 H48 109.3 . . ?
C53 C48 H48 109.3 . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 C47 120.3(4) . . ?
C44 C45 C47 120.5(4) . . ?
C41 C42 C37 120.1(4) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C25 C28 C27 119.2(4) . . ?
C25 C28 C29 119.8(4) . . ?
C27 C28 C29 121.0(4) . . ?
N4 C36 C37 121.5(4) . . ?
N4 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C42 120.1(4) . . ?
C38 C37 C36 120.0(4) . . ?
C42 C37 C36 119.8(4) . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C44 C43 C39 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C39 C43 H43 119.3 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
N5 C47 C45 122.7(4) . . ?
N5 C47 H47 118.7 . . ?
C45 C47 H47 118.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C51 C50 C49 110.3(4) . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C20 C19 C24 119.8(4) . . ?
C20 C19 C18 119.2(4) . . ?
C24 C19 C18 121.0(4) . . ?
C21 C22 C25 118.8(4) . . ?
C21 C22 C23 118.8(4) . . ?
C25 C22 C23 122.4(4) . . ?
N2 C18 C19 122.2(4) . . ?
N2 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C9 C4 C5 119.0(4) . . ?
C9 C4 C3 122.5(4) . . ?
C5 C4 C3 118.5(4) . . ?
C39 C40 C46 119.4(4) . . ?
C39 C40 C41 119.0(4) . . ?
C46 C40 C41 121.6(4) . . ?
N4 C35 C30 107.7(3) . . ?
N4 C35 C34 110.4(4) . . ?
C30 C35 C34 110.5(4) . . ?
N4 C35 H35 109.4 . . ?
C30 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C27 C26 C21 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C28 C25 C22 121.6(4) . . ?
C28 C25 H25 119.2 . . ?
C22 C25 H25 119.2 . . ?
C48 C49 C50 111.3(3) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C40 C39 C43 118.6(4) . . ?
C40 C39 C38 119.1(4) . . ?
C43 C39 C38 122.3(4) . . ?
C50 C51 C52 110.8(4) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C9 C10 C8 118.9(4) . . ?
C9 C10 C11 119.9(4) . . ?
C8 C10 C11 121.2(4) . . ?
N2 C17 C16 109.9(4) . . ?
N2 C17 C12 107.7(3) . . ?
C16 C17 C12 110.2(4) . . ?
N2 C17 H17 109.7 . . ?
C16 C17 H17 109.7 . . ?
C12 C17 H17 109.7 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 C26 121.9(4) . . ?
C22 C21 C26 118.8(4) . . ?
N3 C29 C28 121.4(4) . . ?
N3 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
N6 C54 C1 121.5(4) . . ?
N6 C54 H54 119.2 . . ?
C1 C54 H54 119.2 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C7 122.2(4) . . ?
C4 C5 C7 118.7(4) . . ?
N1 C12 C13 109.1(4) . . ?
N1 C12 C17 109.8(3) . . ?
C13 C12 C17 109.8(4) . . ?
N1 C12 H12 109.4 . . ?
C13 C12 H12 109.4 . . ?
C17 C12 H12 109.4 . . ?
C45 C46 C40 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C40 C46 H46 119.5 . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 C54 119.4(4) . . ?
C2 C1 C54 121.0(4) . . ?
C23 C24 C19 120.5(4) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C53 C52 C51 111.9(4) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C8 C7 C5 121.3(4) . . ?
C8 C7 H7 119.3 . . ?
C5 C7 H7 119.3 . . ?
C32 C33 C34 110.2(4) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C10 C9 C4 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N3 C30 C35 108.7(4) . . ?
N3 C30 C31 108.0(4) . . ?
C35 C30 C31 111.1(4) . . ?
N3 C30 H30 109.6 . . ?
C35 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
N6 C53 C52 108.9(4) . . ?
N6 C53 C48 107.7(3) . . ?
C52 C53 C48 111.9(4) . . ?
N6 C53 H53 109.4 . . ?
C52 C53 H53 109.4 . . ?
C48 C53 H53 109.4 . . ?
C7 C8 C10 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C10 C8 H8 119.9 . . ?
N1 C11 C10 123.6(4) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C35 C34 C33 110.7(4) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C31 C32 C33 110.3(4) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C17 C16 C15 111.4(4) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C12 C13 C14 111.1(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C32 C31 C30 111.7(4) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C15 C14 C13 110.9(4) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.1(4) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C56 C55 Cl1 123.7(4) . . ?
C56 C55 H55 118.1 . . ?
Cl1 C55 H55 118.1 . . ?
C55 C56 Cl2 124.3(4) . . ?
C55 C56 H56 117.9 . . ?
Cl2 C56 H56 117.9 . . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.062



