# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_34AcCz-PM
_database_code_depnum_ccdc_archive 'CCDC 1877512'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.	2019-04-16 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         ' 2(C49 H36 N4), 3(C H Cl3)'
_chemical_formula_sum            'C101 H75 Cl9 N8'
_chemical_formula_weight         1719.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.2204(2)
_cell_length_b                   14.1323(2)
_cell_length_c                   18.1564(3)
_cell_angle_alpha                68.3560(10)
_cell_angle_beta                 87.7310(10)
_cell_angle_gamma                72.4060(10)
_cell_volume                     2089.29(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39372
_cell_measurement_theta_min      2.6250
_cell_measurement_theta_max      73.4710

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             890
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.191
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53339
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         73.868
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8344
_reflns_number_gt                7951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0696P)²+1.8972P] 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_number_reflns         8344
_refine_ls_number_parameters     695
_refine_ls_number_restraints     1243
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.018
_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 0.80385(18) 0.07314(13) 0.53656(9) 0.0658(4) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.9923(3) -0.12582(16) 0.53193(16) 0.0976(8) Uani 0.5 1 d . U P A -1
Cl3 Cl 1.0753(4) 0.0687(3) 0.45366(13) 0.1282(12) Uani 0.5 1 d D U P A -1
Cl4' Cl 0.7385(16) 0.6377(8) 0.8005(6) 0.0565(14) Uani 0.37(2) 1 d D U P B 2
Cl4 Cl 0.7523(9) 0.6229(6) 0.8170(6) 0.0684(13) Uani 0.63(2) 1 d D U P B 1
Cl5 Cl 0.9726(4) 0.6695(3) 0.8992(2) 0.0588(6) Uani 0.63(2) 1 d . U P B 1
Cl5' Cl 0.9460(14) 0.6446(12) 0.9084(5) 0.078(2) Uani 0.37(2) 1 d . U P B 2
Cl6 Cl 0.8414(8) 0.8152(4) 0.7420(3) 0.0628(11) Uani 0.63(2) 1 d . U P B 1
Cl6' Cl 0.8791(16) 0.7972(9) 0.7454(6) 0.0644(17) Uani 0.37(2) 1 d . U P B 2
N1 N 0.3265(13) 0.4037(7) 0.4764(6) 0.0263(13) Uani 0.621(8) 1 d . U P C 3
N1' N 0.314(2) 0.4174(13) 0.4844(9) 0.0245(18) Uani 0.379(8) 1 d . U P C 4
N2' N 0.4489(14) 0.5059(9) 0.3806(6) 0.0262(17) Uani 0.379(8) 1 d . U P C 4
N2 N 0.3185(8) 0.5854(5) 0.4463(4) 0.0234(12) Uani 0.621(8) 1 d D U P C 3
N3 N 0.57728(19) 0.95682(13) 0.21291(10) 0.0320(4) Uani 1 1 d . . . . .
N4 N 0.20851(18) 1.25524(12) -0.05723(10) 0.0283(3) Uani 1 1 d . . . . .
C3 C 0.1209(9) 0.4171(5) 0.5923(5) 0.0337(18) Uani 0.621(8) 1 d G . P C 3
H3 H 0.152292 0.354456 0.580082 0.040 Uiso 0.621(8) 1 calc R U P C 3
C4 C 0.1749(7) 0.5027(5) 0.5516(4) 0.0246(9) Uani 0.621(8) 1 d G U P C 3
C5 C 0.1290(5) 0.5944(4) 0.5695(3) 0.0334(10) Uani 0.621(8) 1 d G U P C 3
H5 H 0.165872 0.652859 0.541600 0.040 Uiso 0.621(8) 1 calc R U P C 3
C6 C 0.0291(5) 0.6005(4) 0.6281(3) 0.0377(11) Uani 0.621(8) 1 d G U P C 3
H6 H -0.002261 0.663168 0.640355 0.045 Uiso 0.621(8) 1 calc R U P C 3
C1 C -0.0249(6) 0.5149(5) 0.6689(3) 0.0364(12) Uani 0.621(8) 1 d G U P C 3
H1 H -0.093119 0.519121 0.708974 0.044 Uiso 0.621(8) 1 calc R U P C 3
C2 C 0.0210(8) 0.4232(4) 0.6510(5) 0.0374(11) Uani 0.621(8) 1 d G U P C 3
H2 H -0.015844 0.364764 0.678839 0.045 Uiso 0.621(8) 1 calc R U P C 3
C3' C 0.3974(10) 0.2386(7) 0.4325(6) 0.0410(15) Uani 0.379(8) 1 d G U P C 4
H3' H 0.312389 0.244775 0.463628 0.049 Uiso 0.379(8) 1 calc R U P C 4
C2' C 0.4551(9) 0.1482(6) 0.4136(5) 0.0459(15) Uani 0.379(8) 1 d G U P C 4
H2' H 0.409415 0.092538 0.431803 0.055 Uiso 0.379(8) 1 calc R U P C 4
C1' C 0.5795(8) 0.1392(6) 0.3680(4) 0.0439(15) Uani 0.379(8) 1 d G U P C 4
H1' H 0.618922 0.077374 0.355067 0.053 Uiso 0.379(8) 1 calc R U P C 4
C6' C 0.6463(6) 0.2206(7) 0.3413(4) 0.0436(14) Uani 0.379(8) 1 d G U P C 4
H6' H 0.731405 0.214448 0.310156 0.052 Uiso 0.379(8) 1 calc R U P C 4
C5' C 0.5887(8) 0.3110(6) 0.3602(4) 0.0393(13) Uani 0.379(8) 1 d G U P C 4
H5' H 0.634382 0.366686 0.341980 0.047 Uiso 0.379(8) 1 calc R U P C 4
C4' C 0.4643(10) 0.3200(6) 0.4058(6) 0.0330(12) Uani 0.379(8) 1 d G U P C 4
C7 C 0.2796(9) 0.4955(7) 0.4873(4) 0.0231(13) Uani 0.621(8) 1 d D U P C 3
C7' C 0.4056(17) 0.4190(9) 0.4252(8) 0.0269(16) Uani 0.379(8) 1 d . U P C 4
C8 C 0.4186(10) 0.3993(5) 0.4178(5) 0.0278(12) Uani 0.621(8) 1 d . U P C 3
C8' C 0.2587(15) 0.5070(10) 0.5006(7) 0.0230(17) Uani 0.379(8) 1 d . U P C 4
C9' C 0.2982(17) 0.5981(12) 0.4577(8) 0.0255(18) Uani 0.379(8) 1 d . U P C 4
H9' H 0.259541 0.661589 0.468583 0.031 Uiso 0.379(8) 1 calc R U P C 4
C9 C 0.4614(11) 0.4877(6) 0.3705(5) 0.0269(12) Uani 0.621(8) 1 d D U P C 3
H9 H 0.523899 0.484753 0.327991 0.032 Uiso 0.621(8) 1 calc R U P C 3
C10 C 0.4107(10) 0.5802(7) 0.3867(4) 0.0224(14) Uani 0.621(8) 1 d D U P C 3
C10' C 0.3951(18) 0.5934(11) 0.3991(8) 0.0222(17) Uani 0.379(8) 1 d . U P C 4
C12 C 0.3894(6) 0.2240(4) 0.4370(4) 0.0423(10) Uani 0.621(8) 1 d G U P C 3
H12 H 0.302766 0.240760 0.465389 0.051 Uiso 0.621(8) 1 calc R U P C 3
C13 C 0.4339(6) 0.1275(4) 0.4257(4) 0.0490(10) Uani 0.621(8) 1 d G U P C 3
H13 H 0.377674 0.078329 0.446311 0.059 Uiso 0.621(8) 1 calc R U P C 3
C14 C 0.5606(5) 0.1030(3) 0.3841(3) 0.0493(11) Uani 0.621(8) 1 d G U P C 3
H14 H 0.590975 0.037089 0.376369 0.059 Uiso 0.621(8) 1 calc R U P C 3
C15 C 0.6428(4) 0.1750(4) 0.3539(2) 0.0437(10) Uani 0.621(8) 1 d G U P C 3
H15 H 0.729369 0.158278 0.325505 0.052 Uiso 0.621(8) 1 calc R U P C 3
C16 C 0.5983(4) 0.2715(4) 0.3652(2) 0.0390(9) Uani 0.621(8) 1 d G U P C 3
H16 H 0.654463 0.320708 0.344583 0.047 Uiso 0.621(8) 1 calc R U P C 3
C11 C 0.4716(6) 0.2960(3) 0.4068(3) 0.0349(9) Uani 0.621(8) 1 d G U P C 3
C16' C 0.1051(16) 0.4115(8) 0.5978(8) 0.032(3) Uani 0.379(8) 1 d G . P C 4
H16' H 0.142802 0.353362 0.580582 0.038 Uiso 0.379(8) 1 calc R U P C 4
C11' C 0.1525(13) 0.5018(9) 0.5645(6) 0.0336(17) Uani 0.379(8) 1 d G U P C 4
C12' C 0.0974(10) 0.5869(7) 0.5897(5) 0.0327(15) Uani 0.379(8) 1 d G U P C 4
H12' H 0.129811 0.648646 0.566918 0.039 Uiso 0.379(8) 1 calc R U P C 4
C13' C -0.0053(9) 0.5818(5) 0.6481(5) 0.0361(15) Uani 0.379(8) 1 d G U P C 4
H13' H -0.042962 0.639987 0.665313 0.043 Uiso 0.379(8) 1 calc R U P C 4
C14' C -0.0527(10) 0.4915(6) 0.6814(5) 0.0312(15) Uani 0.379(8) 1 d G U P C 4
H14' H -0.122855 0.488016 0.721343 0.037 Uiso 0.379(8) 1 calc R U P C 4
C15' C 0.0025(14) 0.4064(7) 0.6562(7) 0.0332(15) Uani 0.379(8) 1 d G U P C 4
H15' H -0.029975 0.344703 0.678978 0.040 Uiso 0.379(8) 1 calc R U P C 4
C17 C 0.4514(2) 0.68174(15) 0.34519(11) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.4043(3) 0.77238(17) 0.36450(13) 0.0380(5) Uani 1 1 d . . . . .
H18 H 0.343134 0.772319 0.407869 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4455(3) 0.86296(17) 0.32121(13) 0.0377(5) Uani 1 1 d . . . . .
H19 H 0.412601 0.924444 0.334886 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5346(2) 0.86322(15) 0.25820(11) 0.0282(4) Uani 1 1 d . . . . .
C21 C 0.5841(2) 0.77328(17) 0.23903(13) 0.0328(4) Uani 1 1 d . . . . .
H21 H 0.646310 0.773268 0.196049 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5428(2) 0.68295(16) 0.28264(13) 0.0322(4) Uani 1 1 d . . . . .
H22 H 0.577760 0.621138 0.269439 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7127(2) 0.96619(15) 0.23619(12) 0.0289(4) Uani 1 1 d . . . . .
C24 C 0.8025(2) 0.88682(17) 0.30445(13) 0.0350(4) Uani 1 1 d . . . . .
H24 H 0.769342 0.827510 0.335043 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9386(3) 0.89405(18) 0.32762(14) 0.0411(5) Uani 1 1 d . . . . .
H25 H 0.998534 0.839712 0.373759 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9875(3) 0.98056(19) 0.28354(15) 0.0425(5) Uani 1 1 d . . . . .
H26 H 1.080835 0.986022 0.299152 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8984(2) 1.05902(17) 0.21636(14) 0.0364(5) Uani 1 1 d . . . . .
H27 H 0.932205 1.118292 0.186430 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7606(2) 1.05392(15) 0.19115(12) 0.0284(4) Uani 1 1 d . . . . .
C29 C 0.6679(2) 1.14482(14) 0.11720(11) 0.0259(4) Uani 1 1 d . . . . .
C30 C 0.7703(2) 1.15314(15) 0.04720(12) 0.0309(4) Uani 1 1 d . . . . .
H30A H 0.850663 1.181828 0.054498 0.046 Uiso 1 1 calc R U . . .
H30B H 0.708368 1.200941 -0.002742 0.046 Uiso 1 1 calc R U . . .
H30C H 0.816824 1.081916 0.045389 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6207(2) 1.24646(16) 0.13733(14) 0.0349(4) Uani 1 1 d . . . . .
H31A H 0.581051 1.230239 0.189954 0.052 Uiso 1 1 calc R U . . .
H31B H 0.541297 1.302992 0.097416 0.052 Uiso 1 1 calc R U . . .
H31C H 0.709654 1.270667 0.137390 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4856(2) 1.03282(15) 0.14345(11) 0.0274(4) Uani 1 1 d . . . . .
C33 C 0.5237(2) 1.12466(14) 0.09637(11) 0.0249(4) Uani 1 1 d . . . . .
C34 C 0.4225(2) 1.19811(14) 0.02846(11) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.4099(2) 1.30455(14) -0.03223(11) 0.0253(4) Uani 1 1 d . . . . .
C36 C 0.4933(2) 1.37785(15) -0.04978(13) 0.0311(4) Uani 1 1 d . . . . .
H36 H 0.584256 1.360483 -0.018186 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4428(2) 1.47526(15) -0.11308(14) 0.0354(5) Uani 1 1 d . . . . .
H37 H 0.498605 1.524760 -0.123526 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3123(2) 1.50205(15) -0.16157(13) 0.0340(4) Uani 1 1 d . . . . .
H38 H 0.280805 1.569164 -0.204813 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2276(2) 1.43218(15) -0.14769(12) 0.0312(4) Uani 1 1 d . . . . .
H39 H 0.139332 1.449436 -0.181247 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2767(2) 1.33535(14) -0.08249(11) 0.0264(4) Uani 1 1 d . . . . .
C41 C 0.2942(2) 1.17347(15) 0.00993(11) 0.0266(4) Uani 1 1 d . . . . .
C42 C 0.2580(2) 1.08222(16) 0.05775(12) 0.0321(4) Uani 1 1 d . . . . .
H42 H 0.170022 1.067985 0.044751 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3535(2) 1.01377(16) 0.12412(13) 0.0338(4) Uani 1 1 d . . . . .
H43 H 0.330066 0.951665 0.158093 0.041 Uiso 1 1 calc R U . . .
C44 C 0.0775(2) 1.25362(15) -0.09482(11) 0.0275(4) Uani 1 1 d . . . . .
C45 C -0.0561(2) 1.33939(17) -0.11259(12) 0.0346(4) Uani 1 1 d . . . . .
H45 H -0.061878 1.398475 -0.098137 0.041 Uiso 1 1 calc R U . . .
C46 C -0.1811(2) 1.33758(19) -0.15181(13) 0.0422(5) Uani 1 1 d . . . . .
H46 H -0.271935 1.396738 -0.165570 0.051 Uiso 1 1 calc R U . . .
C47 C -0.1741(2) 1.2505(2) -0.17091(13) 0.0429(5) Uani 1 1 d . . . . .
H47 H -0.260352 1.249812 -0.197418 0.051 Uiso 1 1 calc R U . . .
C48 C -0.0420(2) 1.16433(19) -0.15155(12) 0.0370(5) Uani 1 1 d . . . . .
H48 H -0.038207 1.103766 -0.163666 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0847(2) 1.16638(16) -0.11455(12) 0.0301(4) Uani 1 1 d . . . . .
H49 H 0.176535 1.108167 -0.102660 0.036 Uiso 1 1 calc R U . . .
C50 C 0.8079(3) 0.72294(19) 0.83125(16) 0.0447(5) Uani 1 1 d D . . . .
H50A H 0.722653 0.771623 0.848415 0.054 Uiso 0.37(2) 1 calc R U P B 2
H50 H 0.722301 0.762869 0.854524 0.054 Uiso 0.63(2) 1 calc R U P B 1
C51 C 0.9372(8) 0.0122(5) 0.4784(4) 0.088(2) Uani 0.5 1 d D U P A -1
H51 H 0.879430 0.026584 0.427955 0.106 Uiso 0.5 1 calc R U P A -1


_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 C51 1.816(7) . ?
Cl2 C51 1.746(7) . ?
Cl3 C51 1.663(6) . ?
Cl4' C50 1.778(8) . ?
Cl4 C50 1.745(5) . ?
Cl5 C50 1.779(5) . ?
Cl5' C50 1.720(6) . ?
Cl6 C50 1.752(6) . ?
Cl6' C50 1.758(9) . ?
N1 C7 1.323(10) . ?
N1 C8 1.343(11) . ?
N1' C7' 1.338(19) . ?
N1' C8' 1.351(16) . ?
N2' C10' 1.344(13) . ?
N2' C7' 1.364(16) . ?
N2 C10 1.358(6) . ?
N2 C7 1.362(7) . ?
N3 C23 1.392(2) . ?
N3 C32 1.412(2) . ?
N3 C20 1.438(2) . ?
N4 C40 1.383(2) . ?
N4 C41 1.390(2) . ?
N4 C44 1.421(2) . ?
C3 C4 1.3900 . ?
C3 C2 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C7 1.498(7) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C1 1.3900 . ?
C6 H6 0.9500 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3' C2' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3' 0.9500 . ?
C2' C1' 1.3900 . ?
C2' H2' 0.9500 . ?
C1' C6' 1.3900 . ?
C1' H1' 0.9500 . ?
C6' C5' 1.3900 . ?
C6' H6' 0.9500 . ?
C5' C4' 1.3900 . ?
C5' H5' 0.9500 . ?
C4' C7' 1.505(11) . ?
C8 C9 1.391(11) . ?
C8 C11 1.479(6) . ?
C8' C9' 1.385(14) . ?
C8' C11' 1.482(13) . ?
C9' C10' 1.370(14) . ?
C9' H9' 0.9500 . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C17 1.507(10) . ?
C10' C17 1.496(17) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C11 1.3900 . ?
C16 H16 0.9500 . ?
C16' C11' 1.3900 . ?
C16' C15' 1.3900 . ?
C16' H16' 0.9500 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9500 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9500 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9500 . ?
C15' H15' 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.398(3) . ?
C23 C24 1.405(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.529(3) . ?
C29 C33 1.530(2) . ?
C29 C30 1.543(3) . ?
C29 C31 1.544(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.404(2) . ?
C32 C43 1.407(3) . ?
C33 C34 1.425(3) . ?
C34 C41 1.414(3) . ?
C34 C35 1.474(2) . ?
C35 C36 1.409(3) . ?
C35 C40 1.415(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(3) . ?
C39 H39 0.9500 . ?
C41 C42 1.393(3) . ?
C42 C43 1.369(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.388(3) . ?
C44 C45 1.389(3) . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 1.0000 . ?
C50 H50 1.0000 . ?
C51 H51 1.0000 . ?

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 N1 C8 116.9(8) . . ?
C7' N1' C8' 118.7(13) . . ?
C10' N2' C7' 116.5(10) . . ?
C10 N2 C7 115.9(6) . . ?
C23 N3 C32 122.11(16) . . ?
C23 N3 C20 118.87(15) . . ?
C32 N3 C20 118.90(15) . . ?
C40 N4 C41 108.18(15) . . ?
C40 N4 C44 126.41(15) . . ?
C41 N4 C44 125.36(15) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 119.2(5) . . ?
C5 C4 C7 120.8(5) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C6' C1' C2' 120.0 . . ?
C6' C1' H1' 120.0 . . ?
C2' C1' H1' 120.0 . . ?
C1' C6' C5' 120.0 . . ?
C1' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' C7' 118.4(7) . . ?
C3' C4' C7' 121.6(7) . . ?
N1 C7 N2 126.6(6) . . ?
N1 C7 C4 117.8(7) . . ?
N2 C7 C4 115.6(6) . . ?
N1' C7' N2' 123.8(11) . . ?
N1' C7' C4' 118.7(11) . . ?
N2' C7' C4' 117.5(10) . . ?
N1 C8 C9 121.3(6) . . ?
N1 C8 C11 116.5(7) . . ?
C9 C8 C11 122.3(6) . . ?
N1' C8' C9' 120.6(11) . . ?
N1' C8' C11' 116.2(11) . . ?
C9' C8' C11' 123.2(10) . . ?
C10' C9' C8' 117.6(12) . . ?
C10' C9' H9' 121.2 . . ?
C8' C9' H9' 121.2 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 120.9(7) . . ?
N2 C10 C17 112.9(5) . . ?
C9 C10 C17 126.2(5) . . ?
N2' C10' C9' 122.9(12) . . ?
N2' C10' C17 110.3(10) . . ?
C9' C10' C17 126.8(10) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C8 121.3(4) . . ?
C12 C11 C8 118.7(4) . . ?
C11' C16' C15' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C16' C11' C12' 120.0 . . ?
C16' C11' C8' 119.2(8) . . ?
C12' C11' C8' 120.8(8) . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C22 C17 C18 118.56(18) . . ?
C22 C17 C10' 129.1(5) . . ?
C18 C17 C10' 112.3(5) . . ?
C22 C17 C10 116.1(3) . . ?
C18 C17 C10 125.4(3) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.12(18) . . ?
C19 C20 N3 120.03(18) . . ?
C21 C20 N3 119.84(18) . . ?
C20 C21 C22 119.89(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.85(19) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N3 C23 C28 120.09(17) . . ?
N3 C23 C24 120.05(17) . . ?
C28 C23 C24 119.85(17) . . ?
C25 C24 C23 120.76(19) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 119.13(19) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 122.28(19) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 117.96(18) . . ?
C27 C28 C29 118.96(17) . . ?
C23 C28 C29 123.07(16) . . ?
C28 C29 C33 112.13(15) . . ?
C28 C29 C30 107.74(15) . . ?
C33 C29 C30 108.95(15) . . ?
C28 C29 C31 106.21(16) . . ?
C33 C29 C31 108.76(15) . . ?
C30 C29 C31 113.09(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C43 121.43(17) . . ?
C33 C32 N3 121.16(16) . . ?
C43 C32 N3 117.40(16) . . ?
C32 C33 C34 117.19(16) . . ?
C32 C33 C29 121.33(16) . . ?
C34 C33 C29 121.48(15) . . ?
C41 C34 C33 119.23(16) . . ?
C41 C34 C35 104.82(15) . . ?
C33 C34 C35 135.91(17) . . ?
C36 C35 C40 116.78(17) . . ?
C36 C35 C34 136.38(18) . . ?
C40 C35 C34 106.83(15) . . ?
C37 C36 C35 120.06(19) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 121.41(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 120.82(18) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 117.52(19) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
N4 C40 C39 127.13(18) . . ?
N4 C40 C35 109.50(16) . . ?
C39 C40 C35 123.37(18) . . ?
N4 C41 C42 126.62(17) . . ?
N4 C41 C34 110.65(16) . . ?
C42 C41 C34 122.57(17) . . ?
C43 C42 C41 117.66(18) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
C42 C43 C32 121.84(17) . . ?
C42 C43 H43 119.1 . . ?
C32 C43 H43 119.1 . . ?
C49 C44 C45 120.35(18) . . ?
C49 C44 N4 119.47(17) . . ?
C45 C44 N4 120.17(18) . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 119.90(19) . . ?
C48 C49 H49 120.1 . . ?
C44 C49 H49 120.1 . . ?
Cl4 C50 Cl6 112.4(4) . . ?
Cl5' C50 Cl6' 113.2(4) . . ?
Cl5' C50 Cl4' 108.5(6) . . ?
Cl6' C50 Cl4' 103.9(5) . . ?
Cl4 C50 Cl5 112.2(3) . . ?
Cl6 C50 Cl5 109.2(2) . . ?
Cl5' C50 H50A 110.3 . . ?
Cl6' C50 H50A 110.3 . . ?
Cl4' C50 H50A 110.3 . . ?
Cl4 C50 H50 107.6 . . ?
Cl6 C50 H50 107.6 . . ?
Cl5 C50 H50 107.6 . . ?
Cl3 C51 Cl2 117.2(4) . . ?
Cl3 C51 Cl1 110.8(4) . . ?
Cl2 C51 Cl1 106.5(3) . . ?
Cl3 C51 H51 107.3 . . ?
Cl2 C51 H51 107.3 . . ?
Cl1 C51 H51 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 -178.6(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C4 C5 C6 178.6(6) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4' C3' C2' C1' 0.0 . . . . ?
C3' C2' C1' C6' 0.0 . . . . ?
C2' C1' C6' C5' 0.0 . . . . ?
C1' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C6' C5' C4' C7' 179.8(9) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C2' C3' C4' C7' -179.8(9) . . . . ?
C8 N1 C7 N2 -1.9(14) . . . . ?
C8 N1 C7 C4 179.1(8) . . . . ?
C10 N2 C7 N1 2.3(12) . . . . ?
C10 N2 C7 C4 -178.6(7) . . . . ?
C3 C4 C7 N1 -5.4(9) . . . . ?
C5 C4 C7 N1 175.9(6) . . . . ?
C3 C4 C7 N2 175.4(5) . . . . ?
C5 C4 C7 N2 -3.2(8) . . . . ?
C8' N1' C7' N2' 1(2) . . . . ?
C8' N1' C7' C4' -178.5(12) . . . . ?
C10' N2' C7' N1' 0.4(19) . . . . ?
C10' N2' C7' C4' 180.0(10) . . . . ?
C5' C4' C7' N1' -163.1(11) . . . . ?
C3' C4' C7' N1' 16.6(15) . . . . ?
C5' C4' C7' N2' 17.3(14) . . . . ?
C3' C4' C7' N2' -162.9(8) . . . . ?
C7 N1 C8 C9 -0.4(13) . . . . ?
C7 N1 C8 C11 179.4(7) . . . . ?
C7' N1' C8' C9' -1(2) . . . . ?
C7' N1' C8' C11' 177.4(13) . . . . ?
N1' C8' C9' C10' -0.2(19) . . . . ?
C11' C8' C9' C10' -178.7(12) . . . . ?
N1 C8 C9 C10 2.0(12) . . . . ?
C11 C8 C9 C10 -177.7(7) . . . . ?
C7 N2 C10 C9 -0.5(11) . . . . ?
C7 N2 C10 C17 -178.9(6) . . . . ?
C8 C9 C10 N2 -1.5(12) . . . . ?
C8 C9 C10 C17 176.6(7) . . . . ?
C7' N2' C10' C9' -1.9(19) . . . . ?
C7' N2' C10' C17 -179.8(10) . . . . ?
C8' C9' C10' N2' 2(2) . . . . ?
C8' C9' C10' C17 179.3(11) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C15 C16 C11 C8 -178.1(5) . . . . ?
C13 C12 C11 C16 0.0 . . . . ?
C13 C12 C11 C8 178.2(5) . . . . ?
N1 C8 C11 C16 -161.2(6) . . . . ?
C9 C8 C11 C16 18.5(9) . . . . ?
N1 C8 C11 C12 20.6(9) . . . . ?
C9 C8 C11 C12 -159.6(6) . . . . ?
C15' C16' C11' C12' 0.0 . . . . ?
C15' C16' C11' C8' -178.3(10) . . . . ?
N1' C8' C11' C16' -6.2(14) . . . . ?
C9' C8' C11' C16' 172.3(9) . . . . ?
N1' C8' C11' C12' 175.5(10) . . . . ?
C9' C8' C11' C12' -6.0(16) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C8' C11' C12' C13' 178.3(10) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C11' C16' C15' C14' 0.0 . . . . ?
N2' C10' C17 C22 1.3(13) . . . . ?
C9' C10' C17 C22 -176.4(10) . . . . ?
N2' C10' C17 C18 -177.2(8) . . . . ?
C9' C10' C17 C18 5.0(15) . . . . ?
N2 C10 C17 C22 -178.8(5) . . . . ?
C9 C10 C17 C22 3.0(9) . . . . ?
N2 C10 C17 C18 1.0(8) . . . . ?
C9 C10 C17 C18 -177.2(6) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
C10' C17 C18 C19 179.9(6) . . . . ?
C10 C17 C18 C19 -178.6(4) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C20 N3 179.78(19) . . . . ?
C23 N3 C20 C19 90.5(2) . . . . ?
C32 N3 C20 C19 -93.5(2) . . . . ?
C23 N3 C20 C21 -88.8(2) . . . . ?
C32 N3 C20 C21 87.2(2) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
N3 C20 C21 C22 -179.94(17) . . . . ?
C18 C17 C22 C21 -1.3(3) . . . . ?
C10' C17 C22 C21 -179.8(7) . . . . ?
C10 C17 C22 C21 178.4(4) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C32 N3 C23 C28 1.2(3) . . . . ?
C20 N3 C23 C28 177.05(19) . . . . ?
C32 N3 C23 C24 -178.0(2) . . . . ?
C20 N3 C23 C24 -2.2(3) . . . . ?
N3 C23 C24 C25 178.9(2) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C26 C27 C28 C29 178.9(2) . . . . ?
N3 C23 C28 C27 -179.16(19) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
N3 C23 C28 C29 2.1(3) . . . . ?
C24 C23 C28 C29 -178.63(19) . . . . ?
C27 C28 C29 C33 178.00(18) . . . . ?
C23 C28 C29 C33 -3.3(3) . . . . ?
C27 C28 C29 C30 58.1(2) . . . . ?
C23 C28 C29 C30 -123.2(2) . . . . ?
C27 C28 C29 C31 -63.3(2) . . . . ?
C23 C28 C29 C31 115.4(2) . . . . ?
C23 N3 C32 C33 -3.0(3) . . . . ?
C20 N3 C32 C33 -178.91(18) . . . . ?
C23 N3 C32 C43 178.01(19) . . . . ?
C20 N3 C32 C43 2.1(3) . . . . ?
C43 C32 C33 C34 0.4(3) . . . . ?
N3 C32 C33 C34 -178.53(18) . . . . ?
C43 C32 C33 C29 -179.58(18) . . . . ?
N3 C32 C33 C29 1.5(3) . . . . ?
C28 C29 C33 C32 1.5(3) . . . . ?
C30 C29 C33 C32 120.63(19) . . . . ?
C31 C29 C33 C32 -115.7(2) . . . . ?
C28 C29 C33 C34 -178.49(17) . . . . ?
C30 C29 C33 C34 -59.3(2) . . . . ?
C31 C29 C33 C34 64.4(2) . . . . ?
C32 C33 C34 C41 -2.7(3) . . . . ?
C29 C33 C34 C41 177.30(17) . . . . ?
C32 C33 C34 C35 174.5(2) . . . . ?
C29 C33 C34 C35 -5.5(3) . . . . ?
C41 C34 C35 C36 178.8(2) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C41 C34 C35 C40 -0.3(2) . . . . ?
C33 C34 C35 C40 -177.8(2) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C34 C35 C36 C37 -178.3(2) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C41 N4 C40 C39 -179.73(19) . . . . ?
C44 N4 C40 C39 2.8(3) . . . . ?
C41 N4 C40 C35 1.2(2) . . . . ?
C44 N4 C40 C35 -176.28(17) . . . . ?
C38 C39 C40 N4 179.00(18) . . . . ?
C38 C39 C40 C35 -2.0(3) . . . . ?
C36 C35 C40 N4 -179.85(16) . . . . ?
C34 C35 C40 N4 -0.5(2) . . . . ?
C36 C35 C40 C39 1.0(3) . . . . ?
C34 C35 C40 C39 -179.66(17) . . . . ?
C40 N4 C41 C42 174.2(2) . . . . ?
C44 N4 C41 C42 -8.4(3) . . . . ?
C40 N4 C41 C34 -1.4(2) . . . . ?
C44 N4 C41 C34 176.08(17) . . . . ?
C33 C34 C41 N4 179.01(16) . . . . ?
C35 C34 C41 N4 1.1(2) . . . . ?
C33 C34 C41 C42 3.2(3) . . . . ?
C35 C34 C41 C42 -174.72(19) . . . . ?
N4 C41 C42 C43 -176.4(2) . . . . ?
C34 C41 C42 C43 -1.3(3) . . . . ?
C41 C42 C43 C32 -1.1(3) . . . . ?
C33 C32 C43 C42 1.6(3) . . . . ?
N3 C32 C43 C42 -179.5(2) . . . . ?
C40 N4 C44 C49 126.1(2) . . . . ?
C41 N4 C44 C49 -51.0(3) . . . . ?
C40 N4 C44 C45 -53.1(3) . . . . ?
C41 N4 C44 C45 129.9(2) . . . . ?
C49 C44 C45 C46 -1.3(3) . . . . ?
N4 C44 C45 C46 177.81(18) . . . . ?
C44 C45 C46 C47 1.8(3) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C46 C47 C48 C49 -1.4(3) . . . . ?
C47 C48 C49 C44 1.9(3) . . . . ?
C45 C44 C49 C48 -0.5(3) . . . . ?
N4 C44 C49 C48 -179.64(17) . . . . ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_20181010-zqtrz
_database_code_depnum_ccdc_archive 'CCDC 1877513'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            34AcCz-Trz
_chemical_name_systematic        34AcCz-Trz
_chemical_formula_moiety         'C48 H35 N5'
_chemical_formula_sum            'C48 H35 N5'
_chemical_formula_weight         681.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.65420(10)
_cell_length_b                   13.9251(3)
_cell_length_c                   15.9263(3)
_cell_angle_alpha                69.557(2)
_cell_angle_beta                 78.2180(10)
_cell_angle_gamma                81.343(2)
_cell_volume                     1753.95(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5490
_cell_measurement_theta_min      3.3960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'DCM and MeOH RT'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19225
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.031
_diffrn_reflns_theta_min         3.002
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -53.00   0.50    0.50    --    0.00 -57.00 120.00   72
  2  ω    -44.00   1.00   0.50    0.50    --    0.00 -77.00  90.00   90
  3  ω    -27.00  19.00   0.50    0.50    --    0.00 -82.00-180.00   92
  4  ω    -22.00  29.00   0.50    0.50    --    0.00 -82.00 -60.00  102
  5  ω    -16.00  37.00   0.50    0.50    --    0.00  70.00 117.26  106
  6  ω     -5.00  21.00   0.50    0.50    --    0.00 -57.00 120.00   52
  7  ω     10.00  40.00   0.50    0.50    --   94.60 -15.00 -90.00   60
  8  ω      5.00 114.00   0.50    0.50    --   94.60 -45.00  60.00  218
  9  ω     78.00 126.00   0.50    0.50    --   94.60 -82.00-110.09   96
 10  ω      6.00 101.00   0.50    0.50    --   94.60 -30.00-180.00  190
 11  ω     10.00  46.00   0.50    0.50    --   94.60 -45.00 -90.00   72
 12  ω     63.00 112.00   0.50    0.50    --   94.60 -45.00 -90.00   98
 13  ω     17.00 112.00   0.50    0.50    --   94.60 -61.00-180.00  190
 14  ω     73.00 116.00   0.50    0.50    --   94.60 -82.00  30.00   86
 15  ω     97.00 123.00   0.50    0.50    --   94.60 -77.00  60.00   52
 16  ω      6.00  71.00   0.50    0.50    --   94.60 -30.00  60.00  130
 17  ω      9.00 125.00   0.50    0.50    --   94.60 -82.00-180.00  232
 18  ω     22.00  48.00   0.50    0.50    --   94.60 -77.00  60.00   52
 19  ω     85.00 124.00   0.50    0.50    --   94.60 -82.00 -30.00   78
 20  ω      8.00  72.00   0.50    0.50    --   94.60 -82.00 -30.00  128
 21  ω     74.00 184.00   0.50    0.50    --   94.60  15.00  30.00  220
 22  ω     26.00 103.00   0.50    0.50    --   94.60 -61.00 -30.00  154
 23  ω     69.00  97.00   0.50    0.50    --   94.60 -82.00  90.00   56
 24  ω     62.00  90.00   0.50    0.50    --   94.60 -15.00 -90.00   56
 25  ω     77.00 102.00   0.50    0.50    --   94.60 -82.00-150.00   50
 26  ω     23.00  48.00   0.50    0.50    --   94.60 -82.00-110.09   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519999000
_diffrn_orient_matrix_UB_12      -0.0867741000
_diffrn_orient_matrix_UB_13      -0.0415363000
_diffrn_orient_matrix_UB_21      0.0001443000
_diffrn_orient_matrix_UB_22      0.0792999000
_diffrn_orient_matrix_UB_23      -0.0958923000
_diffrn_orient_matrix_UB_31      0.1749631000
_diffrn_orient_matrix_UB_32      0.0150501000
_diffrn_orient_matrix_UB_33      -0.0054438000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6520
_reflns_number_total             6888
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00211(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.7739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C20(H20), C41(H41), C19(H19), C11(H11), C44(H44),
 C45(H45), C5(H5), C33(H33), C23(H23), C34(H34), C24(H24), C40(H40), C26(H26),
 C38(H38), C25(H25), C6(H6), C3(H3), C48(H48), C2(H2), C12(H12), C46(H46),
 C13(H13), C39(H39), C47(H47), C1(H1), C15(H15), C14(H14)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N2 N 0.82694(11) 0.38224(7) 0.83130(7) 0.0200(2) Uani 1 1 d . . . . .
N3 N 0.72060(11) 0.50904(7) 0.90104(6) 0.0198(2) Uani 1 1 d . . . . .
N4 N 0.46865(11) 0.70792(7) 0.51818(7) 0.0201(2) Uani 1 1 d . . . . .
N5 N 0.73221(12) 1.07101(7) 0.29685(6) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.88365(11) 0.36381(7) 0.97629(6) 0.0190(2) Uani 1 1 d . . . . .
C8 C 0.89641(13) 0.33226(9) 0.90448(8) 0.0186(2) Uani 1 1 d . . . . .
C7 C 0.79537(13) 0.45273(8) 0.97086(8) 0.0185(2) Uani 1 1 d . . . . .
C27 C 0.26065(13) 0.73919(9) 0.42803(8) 0.0185(2) Uani 1 1 d . . . . .
C9 C 0.74078(13) 0.47002(9) 0.83320(8) 0.0185(2) Uani 1 1 d . . . . .
C21 C 0.53319(13) 0.64697(9) 0.59878(8) 0.0188(2) Uani 1 1 d . . . . .
C37 C 0.53673(13) 1.03208(8) 0.23988(8) 0.0189(2) Uani 1 1 d . . . . .
C31 C 0.47414(13) 0.86225(9) 0.38277(7) 0.0178(2) Uani 1 1 d . . . . .
C22 C 0.32926(13) 0.68058(9) 0.50466(8) 0.0184(2) Uani 1 1 d . . . . .
C35 C 0.67430(14) 0.98025(9) 0.35910(8) 0.0194(2) Uani 1 1 d . . . . .
C32 C 0.53411(13) 0.80093(9) 0.46173(8) 0.0189(2) Uani 1 1 d . . . . .
C16 C 0.66411(13) 0.52981(8) 0.75297(8) 0.0184(2) Uani 1 1 d . . . . .
C18 C 0.56129(13) 0.61718(9) 0.75336(8) 0.0199(2) Uani 1 1 d . . . . .
H18 H 0.5368 0.6365 0.8052 0.024 Uiso 1 1 calc R . . . .
C10 C 0.99338(13) 0.23447(9) 0.90662(8) 0.0197(2) Uani 1 1 d . . . . .
C43 C 0.86006(13) 1.12006(8) 0.30378(8) 0.0186(2) Uani 1 1 d . . . . .
C36 C 0.55025(13) 0.95305(9) 0.32862(8) 0.0184(2) Uani 1 1 d . . . . .
C17 C 0.69691(14) 0.50028(9) 0.67541(8) 0.0206(2) Uani 1 1 d . . . . .
H17 H 0.7626 0.4410 0.6753 0.025 Uiso 1 1 calc R . . . .
C4 C 0.77942(13) 0.49217(9) 1.04791(8) 0.0193(2) Uani 1 1 d . . . . .
C20 C 0.63215(14) 0.55883(9) 0.59850(8) 0.0209(2) Uani 1 1 d . . . . .
H20 H 0.6550 0.5391 0.5469 0.025 Uiso 1 1 calc R . . . .
C41 C 0.67114(14) 1.18890(9) 0.14631(8) 0.0205(2) Uani 1 1 d . . . . .
H41 H 0.7439 1.2351 0.1392 0.025 Uiso 1 1 calc R . . . .
C19 C 0.49555(13) 0.67530(9) 0.67665(8) 0.0205(2) Uani 1 1 d . . . . .
H19 H 0.4264 0.7331 0.6773 0.025 Uiso 1 1 calc R . . . .
C11 C 1.06853(14) 0.17853(9) 0.98082(8) 0.0219(2) Uani 1 1 d . . . . .
H11 H 1.0596 0.2037 1.0287 0.026 Uiso 1 1 calc R . . . .
C44 C 0.85885(14) 1.14401(9) 0.38173(8) 0.0216(2) Uani 1 1 d . . . . .
H44 H 0.7764 1.1263 0.4304 0.026 Uiso 1 1 calc R . . . .
C45 C 0.98539(14) 1.14574(9) 0.23130(8) 0.0217(2) Uani 1 1 d . . . . .
H45 H 0.9887 1.1271 0.1803 0.026 Uiso 1 1 calc R . . . .
C5 C 0.86206(14) 0.44045(9) 1.12021(8) 0.0209(2) Uani 1 1 d . . . . .
H5 H 0.9264 0.3805 1.1205 0.025 Uiso 1 1 calc R . . . .
C33 C 0.66321(14) 0.82903(9) 0.48707(8) 0.0223(2) Uani 1 1 d . . . . .
H33 H 0.7022 0.7857 0.5389 0.027 Uiso 1 1 calc R . . . .
C28 C 0.33627(13) 0.83110(9) 0.35395(8) 0.0194(2) Uani 1 1 d . . . . .
C23 C 0.25452(14) 0.59638(9) 0.56936(8) 0.0207(2) Uani 1 1 d . . . . .
H23 H 0.3014 0.5567 0.6195 0.025 Uiso 1 1 calc R . . . .
C42 C 0.64942(13) 1.10257(8) 0.22449(8) 0.0186(2) Uani 1 1 d . . . . .
C34 C 0.73252(14) 0.91809(9) 0.43760(8) 0.0224(2) Uani 1 1 d . . . . .
H34 H 0.8159 0.9366 0.4558 0.027 Uiso 1 1 calc R . . . .
C24 C 0.11196(14) 0.57173(9) 0.55945(8) 0.0227(2) Uani 1 1 d . . . . .
H24 H 0.0630 0.5162 0.6032 0.027 Uiso 1 1 calc R . . . .
C40 C 0.58094(14) 1.20312(9) 0.08009(8) 0.0225(2) Uani 1 1 d . . . . .
H40 H 0.5934 1.2596 0.0272 0.027 Uiso 1 1 calc R . . . .
C26 C 0.11701(14) 0.71163(9) 0.41989(8) 0.0217(2) Uani 1 1 d . . . . .
H26 H 0.0704 0.7498 0.3693 0.026 Uiso 1 1 calc R . . . .
C38 C 0.44795(14) 1.04996(9) 0.17009(8) 0.0227(2) Uani 1 1 d . . . . .
H38 H 0.3733 1.0052 0.1768 0.027 Uiso 1 1 calc R . . . .
C25 C 0.04157(14) 0.62964(9) 0.48436(8) 0.0230(2) Uani 1 1 d . . . . .
H25 H -0.0546 0.6136 0.4775 0.028 Uiso 1 1 calc R . . . .
C6 C 0.84838(15) 0.47826(9) 1.19115(8) 0.0236(2) Uani 1 1 d . . . . .
H6 H 0.9035 0.4436 1.2391 0.028 Uiso 1 1 calc R . . . .
C3 C 0.68354(15) 0.58208(9) 1.04829(8) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.6286 0.6171 1.0004 0.029 Uiso 1 1 calc R . . . .
C48 C 0.98238(15) 1.19472(9) 0.38606(9) 0.0246(3) Uani 1 1 d . . . . .
H48 H 0.9836 1.2094 0.4386 0.030 Uiso 1 1 calc R . . . .
C2 C 0.66978(16) 0.61946(10) 1.11994(9) 0.0268(3) Uani 1 1 d . . . . .
H2 H 0.6051 0.6791 1.1202 0.032 Uiso 1 1 calc R . . . .
C12 C 1.15571(15) 0.08653(9) 0.98395(8) 0.0252(3) Uani 1 1 d . . . . .
H12 H 1.2036 0.0493 1.0343 0.030 Uiso 1 1 calc R . . . .
C46 C 1.10428(15) 1.19887(10) 0.23577(9) 0.0266(3) Uani 1 1 d . . . . .
H46 H 1.1856 1.2183 0.1867 0.032 Uiso 1 1 calc R . . . .
C13 C 1.17242(15) 0.04922(10) 0.91232(9) 0.0260(3) Uani 1 1 d . . . . .
H13 H 1.2310 -0.0131 0.9147 0.031 Uiso 1 1 calc R . . . .
C39 C 0.47145(14) 1.13401(10) 0.09153(8) 0.0245(3) Uani 1 1 d . . . . .
H39 H 0.4131 1.1444 0.0457 0.029 Uiso 1 1 calc R . . . .
C29 C 0.40108(15) 0.79669(10) 0.26983(8) 0.0249(3) Uani 1 1 d . . . . .
H29A H 0.4662 0.7331 0.2874 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.4631 0.8484 0.2247 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.3142 0.7873 0.2453 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.20552(14) 0.92169(9) 0.33772(9) 0.0250(3) Uani 1 1 d . . . . .
H30A H 0.1393 0.9142 0.2992 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.2538 0.9854 0.3091 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.1425 0.9215 0.3948 0.038 Uiso 1 1 calc GR . . . .
C47 C 1.10305(15) 1.22344(10) 0.31314(9) 0.0279(3) Uani 1 1 d . . . . .
H47 H 1.1834 1.2592 0.3159 0.033 Uiso 1 1 calc R . . . .
C1 C 0.75254(15) 0.56783(10) 1.19113(8) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.7439 0.5931 1.2389 0.031 Uiso 1 1 calc R . . . .
C15 C 1.01185(16) 0.19708(10) 0.83435(9) 0.0278(3) Uani 1 1 d . . . . .
H15 H 0.9637 0.2341 0.7840 0.033 Uiso 1 1 calc R . . . .
C14 C 1.10132(17) 0.10518(11) 0.83688(9) 0.0319(3) Uani 1 1 d . . . . .
H14 H 1.1138 0.0809 0.7882 0.038 Uiso 1 1 calc R . . . .


_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
N2 C8 1.3409(14) . ?
N2 C9 1.3391(15) . ?
N3 C7 1.3425(15) . ?
N3 C9 1.3407(15) . ?
N4 C21 1.4385(14) . ?
N4 C22 1.3957(15) . ?
N4 C32 1.4164(14) . ?
N5 C35 1.3942(14) . ?
N5 C43 1.4258(14) . ?
N5 C42 1.3868(14) . ?
N1 C8 1.3408(15) . ?
N1 C7 1.3385(15) . ?
C8 C10 1.4815(16) . ?
C7 C4 1.4849(16) . ?
C27 C22 1.4009(16) . ?
C27 C28 1.5298(15) . ?
C27 C26 1.3977(16) . ?
C9 C16 1.4842(15) . ?
C21 C20 1.3878(16) . ?
C21 C19 1.3920(16) . ?
C37 C36 1.4712(15) . ?
C37 C42 1.4132(16) . ?
C37 C38 1.4091(16) . ?
C31 C32 1.4009(15) . ?
C31 C36 1.4259(16) . ?
C31 C28 1.5300(15) . ?
C22 C23 1.4025(16) . ?
C35 C36 1.4125(16) . ?
C35 C34 1.3915(16) . ?
C32 C33 1.4108(16) . ?
C16 C18 1.3961(16) . ?
C16 C17 1.3971(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.3878(16) . ?
C10 C11 1.3944(16) . ?
C10 C15 1.3929(17) . ?
C43 C44 1.3911(16) . ?
C43 C45 1.3978(17) . ?
C17 H17 0.9300 . ?
C17 C20 1.3872(16) . ?
C4 C5 1.3994(16) . ?
C4 C3 1.3952(16) . ?
C20 H20 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.3992(16) . ?
C41 C40 1.3801(17) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.3757(17) . ?
C44 H44 0.9300 . ?
C44 C48 1.3920(17) . ?
C45 H45 0.9300 . ?
C45 C46 1.3809(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.3819(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.3664(17) . ?
C28 C29 1.5490(16) . ?
C28 C30 1.5493(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.3819(17) . ?
C34 H34 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.3884(17) . ?
C40 H40 0.9300 . ?
C40 C39 1.3924(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.3841(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.3862(17) . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.3885(17) . ?
C48 H48 0.9300 . ?
C48 C47 1.3803(19) . ?
C2 H2 0.9300 . ?
C2 C1 1.3865(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.3843(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.3869(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.3903(18) . ?
C39 H39 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C47 H47 0.9300 . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.3846(18) . ?
C14 H14 0.9300 . ?

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
C9 N2 C8 114.99(10) . . ?
C9 N3 C7 114.78(10) . . ?
C22 N4 C21 118.32(9) . . ?
C22 N4 C32 121.47(9) . . ?
C32 N4 C21 119.62(9) . . ?
C35 N5 C43 126.05(9) . . ?
C42 N5 C35 108.14(9) . . ?
C42 N5 C43 125.73(9) . . ?
C7 N1 C8 115.18(10) . . ?
N2 C8 C10 117.66(10) . . ?
N1 C8 N2 124.83(10) . . ?
N1 C8 C10 117.50(10) . . ?
N3 C7 C4 117.56(10) . . ?
N1 C7 N3 125.00(10) . . ?
N1 C7 C4 117.43(10) . . ?
C22 C27 C28 122.77(10) . . ?
C26 C27 C22 117.92(10) . . ?
C26 C27 C28 119.31(10) . . ?
N2 C9 N3 125.22(10) . . ?
N2 C9 C16 117.31(10) . . ?
N3 C9 C16 117.46(10) . . ?
C20 C21 N4 119.29(10) . . ?
C20 C21 C19 120.23(10) . . ?
C19 C21 N4 120.47(10) . . ?
C42 C37 C36 106.85(10) . . ?
C38 C37 C36 136.40(11) . . ?
C38 C37 C42 116.70(10) . . ?
C32 C31 C36 117.35(10) . . ?
C32 C31 C28 121.35(10) . . ?
C36 C31 C28 121.26(10) . . ?
N4 C22 C27 120.14(10) . . ?
N4 C22 C23 120.06(10) . . ?
C27 C22 C23 119.76(10) . . ?
N5 C35 C36 110.32(10) . . ?
C34 C35 N5 127.19(11) . . ?
C34 C35 C36 122.34(10) . . ?
C31 C32 N4 121.16(10) . . ?
C31 C32 C33 121.12(10) . . ?
C33 C32 N4 117.71(10) . . ?
C18 C16 C9 120.52(10) . . ?
C18 C16 C17 119.30(10) . . ?
C17 C16 C9 120.16(10) . . ?
C16 C18 H18 119.9 . . ?
C19 C18 C16 120.19(11) . . ?
C19 C18 H18 119.9 . . ?
C11 C10 C8 120.58(10) . . ?
C15 C10 C8 120.60(10) . . ?
C15 C10 C11 118.82(11) . . ?
C44 C43 N5 120.17(10) . . ?
C44 C43 C45 120.03(11) . . ?
C45 C43 N5 119.79(10) . . ?
C31 C36 C37 135.45(10) . . ?
C35 C36 C37 105.21(10) . . ?
C35 C36 C31 119.30(10) . . ?
C16 C17 H17 119.8 . . ?
C20 C17 C16 120.47(11) . . ?
C20 C17 H17 119.8 . . ?
C5 C4 C7 120.41(10) . . ?
C3 C4 C7 120.28(10) . . ?
C3 C4 C5 119.30(11) . . ?
C21 C20 H20 120.1 . . ?
C17 C20 C21 119.79(11) . . ?
C17 C20 H20 120.1 . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 117.71(11) . . ?
C21 C19 H19 120.0 . . ?
C18 C19 C21 119.96(10) . . ?
C18 C19 H19 120.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.73(11) . . ?
C12 C11 H11 119.6 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C48 119.30(11) . . ?
C48 C44 H44 120.4 . . ?
C43 C45 H45 120.1 . . ?
C46 C45 C43 119.77(11) . . ?
C46 C45 H45 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.15(11) . . ?
C6 C5 H5 119.9 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.88(11) . . ?
C34 C33 H33 119.1 . . ?
C27 C28 C31 111.75(9) . . ?
C27 C28 C29 106.67(9) . . ?
C27 C28 C30 106.87(9) . . ?
C31 C28 C29 108.62(9) . . ?
C31 C28 C30 109.08(9) . . ?
C29 C28 C30 113.88(10) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.76(11) . . ?
C24 C23 H23 119.6 . . ?
N5 C42 C37 109.45(10) . . ?
N5 C42 C41 127.24(11) . . ?
C41 C42 C37 123.30(10) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 C35 117.86(11) . . ?
C33 C34 H34 121.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.20(11) . . ?
C25 C24 H24 119.9 . . ?
C41 C40 H40 119.6 . . ?
C41 C40 C39 120.80(11) . . ?
C39 C40 H40 119.6 . . ?
C27 C26 H26 118.8 . . ?
C25 C26 C27 122.48(11) . . ?
C25 C26 H26 118.8 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.29(11) . . ?
C39 C38 H38 119.9 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.86(11) . . ?
C26 C25 H25 120.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C1 120.24(11) . . ?
C1 C6 H6 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.27(11) . . ?
C2 C3 H3 119.9 . . ?
C44 C48 H48 119.7 . . ?
C47 C48 C44 120.61(11) . . ?
C47 C48 H48 119.7 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.99(11) . . ?
C1 C2 H2 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.20(11) . . ?
C13 C12 H12 119.9 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.34(11) . . ?
C47 C46 H46 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.83(11) . . ?
C14 C13 H13 120.1 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.16(11) . . ?
C38 C39 H39 119.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C48 C47 C46 119.87(11) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.04(11) . . ?
C2 C1 H1 120.0 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.50(11) . . ?
C14 C15 H15 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.90(12) . . ?
C15 C14 H14 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.253 0.331 0.643 24.1 1.2 ?
2 0.319 0.863 0.084 9.8 0.4 ?
3 0.747 0.669 0.357 24.1 1.2 ?
4 0.681 0.137 0.916 9.8 0.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.709
