# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dv1
_audit_block_doi                 10.5517/ccdc.csd.cc1ntr18
_database_code_depnum_ccdc_archive 'CCDC 1544080'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.joc.7b00965 2017
_audit_update_record             
;
2017-04-14 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 Cl6 N6 O6'
_chemical_formula_weight         977.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.373(3)
_cell_length_b                   17.935(2)
_cell_length_c                   18.380(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.773(3)
_cell_angle_gamma                90
_cell_volume                     4900.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10956
_cell_measurement_theta_min      1.4015
_cell_measurement_theta_max      28.3100
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            12178
_diffrn_number_total             12178
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_av_sigmaI/detI    0.3226

_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         28.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11839
_reflns_number_gt                5352
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1672P)²] 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         11839
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.3026
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.906
_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 0.31686(8) 0.10759(7) 0.17815(7) 0.0481(3) Uani 1 1 d . . . . .
O1 O 0.69109(17) 0.05230(16) 0.17328(15) 0.0320(7) Uani 1 1 d . . . . .
N1 N 0.6098(2) 0.17613(19) 0.19409(18) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.5554(3) 0.1096(2) 0.1678(2) 0.0281(9) Uani 1 1 d . . . . .
H1A H 0.5048 0.1191 0.1152 0.034 Uiso 1 1 calc R U . . .
H1B H 0.5300 0.0972 0.2066 0.034 Uiso 1 1 calc R U . . .
Cl2 Cl 0.43568(8) 0.11277(8) 0.34599(7) 0.0558(4) Uani 1 1 d . . . . .
O2 O 0.61279(18) -0.07963(16) 0.01800(15) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.5713(2) -0.02430(19) 0.14387(18) 0.0280(7) Uani 1 1 d . . . . .
C2 C 0.6108(3) 0.0435(2) 0.1605(2) 0.0298(9) Uani 1 1 d . . . . .
Cl3 Cl 0.43317(8) 0.23459(7) 0.24199(9) 0.0583(4) Uani 1 1 d . . . . .
O3 O 0.76135(18) -0.22402(16) 0.20637(15) 0.0343(7) Uani 1 1 d . . . . .
N3 N 0.7539(2) -0.10481(19) 0.10862(18) 0.0302(8) Uani 1 1 d . . . . .
C3 C 0.6127(3) 0.2249(2) 0.1304(2) 0.0339(10) Uani 1 1 d . . . . .
H3A H 0.6155 0.1934 0.0872 0.041 Uiso 1 1 calc R U . . .
H3B H 0.6683 0.2553 0.1528 0.041 Uiso 1 1 calc R U . . .
Cl4 Cl 0.87436(11) 0.23799(10) 0.18975(9) 0.0745(5) Uani 1 1 d . . . . .
O4 O 0.78598(17) -0.04110(16) 0.34167(16) 0.0323(7) Uani 1 1 d . . . . .
N4 N 0.8671(2) -0.17008(18) 0.31937(18) 0.0300(8) Uani 1 1 d . . . . .
C4 C 0.5326(3) 0.2761(2) 0.0950(2) 0.0338(10) Uani 1 1 d . . . . .
O5 O 0.89241(19) 0.11561(17) 0.49314(16) 0.0396(8) Uani 1 1 d . . . . .
N5 N 0.9102(2) 0.02936(18) 0.37160(18) 0.0278(7) Uani 1 1 d . . . . .
C5 C 0.4560(3) 0.2537(3) 0.0287(3) 0.0385(10) Uani 1 1 d . . . . .
H5 H 0.4551 0.2064 0.0051 0.046 Uiso 1 1 calc R U . . .
O6 O 0.72388(18) 0.23860(16) 0.29224(16) 0.0350(7) Uani 1 1 d . . . . .
N6 N 0.7469(2) 0.13524(19) 0.40940(18) 0.0301(8) Uani 1 1 d . . . . .
C6 C 0.3812(3) 0.2995(3) -0.0033(3) 0.0537(14) Uani 1 1 d . . . . .
H6 H 0.3288 0.2831 -0.0477 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3831(4) 0.3686(3) 0.0295(3) 0.0579(15) Uani 1 1 d . . . . .
H7 H 0.3317 0.4000 0.0084 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4607(4) 0.3925(3) 0.0937(3) 0.0672(18) Uani 1 1 d . . . . .
H8 H 0.4635 0.4412 0.1149 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5334(3) 0.3456(3) 0.1262(3) 0.0479(13) Uani 1 1 d . . . . .
H9 H 0.5853 0.3616 0.1714 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6332(3) -0.0864(2) 0.1541(2) 0.0306(9) Uani 1 1 d . . . . .
H10A H 0.6023 -0.1339 0.1543 0.037 Uiso 1 1 calc R U . . .
H10B H 0.6855 -0.0816 0.2067 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6664(3) -0.0892(2) 0.0884(2) 0.0310(9) Uani 1 1 d . . . . .
C12 C 0.4758(3) -0.0381(2) 0.1251(2) 0.0341(10) Uani 1 1 d . . . . .
H12 H 0.4435 0.0107 0.1090 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4343(3) -0.0906(3) 0.0552(3) 0.0408(11) Uani 1 1 d . . . . .
H13A H 0.4463 -0.0725 0.0103 0.061 Uiso 1 1 calc R U . . .
H13B H 0.3692 -0.0930 0.0389 0.061 Uiso 1 1 calc R U . . .
H13C H 0.4604 -0.1404 0.0709 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4648(3) -0.0654(3) 0.1983(3) 0.0439(11) Uani 1 1 d . . . . .
H14A H 0.4999 -0.1111 0.2182 0.066 Uiso 1 1 calc R U . . .
H14B H 0.4011 -0.0758 0.1840 0.066 Uiso 1 1 calc R U . . .
H14C H 0.4861 -0.0271 0.2401 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8205(2) -0.1046(2) 0.1916(2) 0.0292(9) Uani 1 1 d . . . . .
H15A H 0.8134 -0.0584 0.2179 0.035 Uiso 1 1 calc R U . . .
H15B H 0.8814 -0.1039 0.1924 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8134(3) -0.1718(2) 0.2399(2) 0.0307(9) Uani 1 1 d . . . . .
C17 C 0.7851(3) -0.1095(2) 0.0458(2) 0.0334(10) Uani 1 1 d . . . . .
H17A H 0.7359 -0.1298 -0.0029 0.040 Uiso 1 1 calc R U . . .
H17B H 0.8358 -0.1453 0.0626 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8157(3) -0.0363(2) 0.0246(2) 0.0330(10) Uani 1 1 d . . . . .
C19 C 0.8607(3) -0.0364(3) -0.0252(3) 0.0441(12) Uani 1 1 d . . . . .
H19 H 0.8754 -0.0824 -0.0425 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8844(3) 0.0311(3) -0.0501(3) 0.0498(13) Uani 1 1 d . . . . .
H20 H 0.9149 0.0304 -0.0841 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8641(3) 0.0975(3) -0.0257(3) 0.0466(12) Uani 1 1 d . . . . .
H21 H 0.8786 0.1431 -0.0439 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8217(3) 0.0979(3) 0.0260(3) 0.0403(11) Uani 1 1 d . . . . .
H22 H 0.8091 0.1440 0.0446 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7978(3) 0.0317(2) 0.0507(2) 0.0313(9) Uani 1 1 d . . . . .
H23 H 0.7688 0.0329 0.0859 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9225(3) -0.1050(2) 0.3568(2) 0.0295(9) Uani 1 1 d . . . . .
H24A H 0.9592 -0.0923 0.3273 0.035 Uiso 1 1 calc R U . . .
H24B H 0.9641 -0.1177 0.4125 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8665(2) -0.0369(2) 0.3578(2) 0.0273(9) Uani 1 1 d . . . . .
C26 C 0.8635(3) -0.2320(2) 0.3714(2) 0.0371(10) Uani 1 1 d . . . . .
H26 H 0.8240 -0.2716 0.3357 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9569(3) -0.2657(2) 0.4164(3) 0.0459(12) Uani 1 1 d . . . . .
H27A H 0.9794 -0.2836 0.3778 0.069 Uiso 1 1 calc R U . . .
H27B H 0.9535 -0.3074 0.4494 0.069 Uiso 1 1 calc R U . . .
H27C H 0.9979 -0.2277 0.4508 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8209(3) -0.2068(3) 0.4266(3) 0.0475(12) Uani 1 1 d . . . . .
H28A H 0.8563 -0.1659 0.4606 0.071 Uiso 1 1 calc R U . . .
H28B H 0.8196 -0.2486 0.4604 0.071 Uiso 1 1 calc R U . . .
H28C H 0.7594 -0.1896 0.3944 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8537(3) 0.0963(2) 0.3545(2) 0.0297(9) Uani 1 1 d . . . . .
H29A H 0.7972 0.0878 0.3062 0.036 Uiso 1 1 calc R U . . .
H29B H 0.8856 0.1388 0.3436 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8318(3) 0.1152(2) 0.4248(2) 0.0307(9) Uani 1 1 d . . . . .
C31 C 1.0079(2) 0.0372(2) 0.4050(2) 0.0312(9) Uani 1 1 d . . . . .
H31A H 1.0355 -0.0096 0.4330 0.037 Uiso 1 1 calc R U . . .
H31B H 1.0261 0.0776 0.4454 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0450(3) 0.0543(2) 0.3440(2) 0.0330(9) Uani 1 1 d . . . . .
C33 C 1.1371(3) 0.0690(3) 0.3719(3) 0.0417(11) Uani 1 1 d . . . . .
H33 H 1.1734 0.0694 0.4280 0.050 Uiso 1 1 calc R U . . .
C34 C 1.1763(3) 0.0829(3) 0.3203(3) 0.0512(13) Uani 1 1 d . . . . .
H34 H 1.2390 0.0923 0.3402 0.061 Uiso 1 1 calc R U . . .
C35 C 1.1227(3) 0.0830(3) 0.2383(3) 0.0449(12) Uani 1 1 d . . . . .
H35 H 1.1489 0.0929 0.2020 0.054 Uiso 1 1 calc R U . . .
C36 C 1.0323(3) 0.0691(2) 0.2095(2) 0.0359(10) Uani 1 1 d . . . . .
H36 H 0.9963 0.0689 0.1533 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9935(3) 0.0552(2) 0.2620(2) 0.0338(10) Uani 1 1 d . . . . .
H37 H 0.9306 0.0462 0.2415 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6727(3) 0.1250(2) 0.3304(2) 0.0305(9) Uani 1 1 d . . . . .
H38A H 0.6150 0.1264 0.3357 0.037 Uiso 1 1 calc R U . . .
H38B H 0.6781 0.0754 0.3092 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6719(2) 0.1853(2) 0.2710(2) 0.0288(9) Uani 1 1 d . . . . .
C40 C 0.7273(3) 0.1619(3) 0.4764(2) 0.0359(10) Uani 1 1 d . . . . .
H40 H 0.7858 0.1765 0.5210 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6872(4) 0.0998(3) 0.5071(3) 0.0494(12) Uani 1 1 d . . . . .
H41A H 0.6307 0.0831 0.4640 0.074 Uiso 1 1 calc R U . . .
H41B H 0.6756 0.1182 0.5520 0.074 Uiso 1 1 calc R U . . .
H41C H 0.7295 0.0580 0.5251 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6674(3) 0.2314(3) 0.4525(3) 0.0411(11) Uani 1 1 d . . . . .
H42A H 0.6899 0.2663 0.4241 0.062 Uiso 1 1 calc R U . . .
H42B H 0.6683 0.2555 0.5007 0.062 Uiso 1 1 calc R U . . .
H42C H 0.6056 0.2170 0.4173 0.062 Uiso 1 1 calc R U . . .
Cl5 Cl 0.88833(16) 0.38862(10) 0.24388(15) 0.1072(7) Uani 1 1 d . . . . .
Cl6 Cl 0.99168(12) 0.27390(13) 0.35155(11) 0.1092(8) Uani 1 1 d . . . . .
C1S C 0.3675(3) 0.1668(3) 0.2619(3) 0.0456(12) Uani 1 1 d . . . . .
H1S H 0.3196 0.1920 0.2731 0.055 Uiso 1 1 calc R U . . .
C2S C 0.8896(4) 0.2955(3) 0.2701(3) 0.0540(14) Uani 1 1 d . . . . .
H2S H 0.8393 0.2867 0.2864 0.065 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 C1S 1.765(5) . ?
O1 C2 1.245(5) . ?
N1 C39 1.362(5) . ?
N1 C1 1.445(5) . ?
N1 C3 1.478(5) . ?
C1 C2 1.533(6) . ?
Cl2 C1S 1.768(5) . ?
O2 C11 1.233(4) . ?
N2 C2 1.350(5) . ?
N2 C10 1.464(5) . ?
N2 C12 1.474(5) . ?
Cl3 C1S 1.760(5) . ?
O3 C16 1.242(5) . ?
N3 C11 1.351(5) . ?
N3 C17 1.447(5) . ?
N3 C15 1.457(5) . ?
C3 C4 1.508(6) . ?
Cl4 C2S 1.731(5) . ?
O4 C25 1.226(4) . ?
N4 C16 1.353(5) . ?
N4 C24 1.460(5) . ?
N4 C26 1.483(5) . ?
C4 C9 1.369(6) . ?
C4 C5 1.392(6) . ?
O5 C30 1.232(5) . ?
N5 C25 1.355(5) . ?
N5 C31 1.460(5) . ?
N5 C29 1.467(5) . ?
C5 C6 1.384(7) . ?
O6 C39 1.230(5) . ?
N6 C30 1.347(5) . ?
N6 C38 1.462(5) . ?
N6 C40 1.476(5) . ?
C6 C7 1.373(8) . ?
C7 C8 1.390(8) . ?
C8 C9 1.373(7) . ?
C10 C11 1.519(6) . ?
C12 C13 1.505(6) . ?
C12 C14 1.512(6) . ?
C15 C16 1.530(6) . ?
C17 C18 1.513(6) . ?
C18 C23 1.387(6) . ?
C18 C19 1.395(6) . ?
C19 C20 1.405(7) . ?
C20 C21 1.362(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.384(6) . ?
C24 C25 1.533(6) . ?
C26 C28 1.520(7) . ?
C26 C27 1.527(6) . ?
C29 C30 1.517(6) . ?
C31 C32 1.514(6) . ?
C32 C37 1.385(6) . ?
C32 C33 1.399(6) . ?
C33 C34 1.372(7) . ?
C34 C35 1.389(7) . ?
C35 C36 1.369(6) . ?
C36 C37 1.382(6) . ?
C38 C39 1.532(6) . ?
C40 C41 1.516(7) . ?
C40 C42 1.532(6) . ?
Cl5 C2S 1.737(6) . ?
Cl6 C2S 1.757(5) . ?

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
C39 N1 C1 122.3(3) . . ?
C39 N1 C3 119.6(3) . . ?
C1 N1 C3 116.3(3) . . ?
N1 C1 C2 111.3(3) . . ?
C2 N2 C10 114.6(3) . . ?
C2 N2 C12 124.3(3) . . ?
C10 N2 C12 120.7(3) . . ?
O1 C2 N2 121.6(4) . . ?
O1 C2 C1 120.1(4) . . ?
N2 C2 C1 118.2(3) . . ?
C11 N3 C17 118.7(3) . . ?
C11 N3 C15 122.1(3) . . ?
C17 N3 C15 118.4(3) . . ?
N1 C3 C4 113.0(4) . . ?
C16 N4 C24 121.4(3) . . ?
C16 N4 C26 119.7(3) . . ?
C24 N4 C26 118.6(3) . . ?
C9 C4 C5 118.5(4) . . ?
C9 C4 C3 121.3(4) . . ?
C5 C4 C3 120.2(4) . . ?
C25 N5 C31 124.2(3) . . ?
C25 N5 C29 116.2(3) . . ?
C31 N5 C29 119.5(3) . . ?
C6 C5 C4 120.8(5) . . ?
C30 N6 C38 122.0(3) . . ?
C30 N6 C40 118.5(3) . . ?
C38 N6 C40 119.2(3) . . ?
C7 C6 C5 119.7(5) . . ?
C6 C7 C8 119.7(5) . . ?
C9 C8 C7 119.8(5) . . ?
C4 C9 C8 121.4(4) . . ?
N2 C10 C11 112.4(3) . . ?
O2 C11 N3 121.6(4) . . ?
O2 C11 C10 119.7(4) . . ?
N3 C11 C10 118.6(3) . . ?
N2 C12 C13 111.1(4) . . ?
N2 C12 C14 110.9(3) . . ?
C13 C12 C14 112.1(4) . . ?
N3 C15 C16 113.6(3) . . ?
O3 C16 N4 123.7(4) . . ?
O3 C16 C15 120.5(3) . . ?
N4 C16 C15 115.8(3) . . ?
N3 C17 C18 114.9(4) . . ?
C23 C18 C19 118.3(4) . . ?
C23 C18 C17 122.2(4) . . ?
C19 C18 C17 119.5(4) . . ?
C18 C19 C20 120.4(5) . . ?
C21 C20 C19 120.5(5) . . ?
C20 C21 C22 119.3(5) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 C18 120.7(4) . . ?
N4 C24 C25 112.7(3) . . ?
O4 C25 N5 121.9(4) . . ?
O4 C25 C24 122.4(4) . . ?
N5 C25 C24 115.5(3) . . ?
N4 C26 C28 111.2(4) . . ?
N4 C26 C27 110.1(4) . . ?
C28 C26 C27 113.1(4) . . ?
N5 C29 C30 110.6(3) . . ?
O5 C30 N6 122.2(4) . . ?
O5 C30 C29 119.5(4) . . ?
N6 C30 C29 118.2(3) . . ?
N5 C31 C32 114.7(3) . . ?
C37 C32 C33 117.9(4) . . ?
C37 C32 C31 123.9(4) . . ?
C33 C32 C31 118.2(3) . . ?
C34 C33 C32 121.7(4) . . ?
C33 C34 C35 118.9(4) . . ?
C36 C35 C34 120.6(4) . . ?
C35 C36 C37 120.0(4) . . ?
C32 C37 C36 120.9(4) . . ?
N6 C38 C39 112.0(3) . . ?
O6 C39 N1 122.6(4) . . ?
O6 C39 C38 121.7(3) . . ?
N1 C39 C38 115.7(3) . . ?
N6 C40 C41 110.5(4) . . ?
N6 C40 C42 111.2(3) . . ?
C41 C40 C42 112.3(4) . . ?
Cl3 C1S Cl1 109.8(3) . . ?
Cl3 C1S Cl2 110.1(2) . . ?
Cl1 C1S Cl2 109.1(3) . . ?
Cl5 C2S Cl4 110.8(3) . . ?
Cl5 C2S Cl6 110.2(3) . . ?
Cl4 C2S Cl6 110.0(3) . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'vapor diffusion of hexane in chloroform solution'
