# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       chizhg@mail.sysu.edu.cn
_publ_contact_author_name        'Zhenguo Chi'
loop_
_publ_author_name
'Xie Zhou'
'Haiyin Li'
'Zhenguo Chi'
'Xiqi Zhang'
'Jianyong Zhang'
'Bingjia Xu'
'Yi Zhang'
'Siwei Liu'
'Jiarui Xu'

data_1
_database_code_depnum_ccdc_archive 'CCDC 815068'
#TrackingRef '- crystal1_(CH2Cl2_hexane) rev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127.50 H84 Cl N4 O0.80'
_chemical_formula_weight         1720.24

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0164(17)
_cell_length_b                   11.8961(18)
_cell_length_c                   18.841(3)
_cell_angle_alpha                81.814(3)
_cell_angle_beta                 84.930(3)
_cell_angle_gamma                69.902(3)
_cell_volume                     2293.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19213
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         27.09
_reflns_number_total             9791
_reflns_number_gt                5861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The solvent molecules (hexane, dicloromethane, water) are highly disordered.
The CH2Cl2 molecule is disordered with one Cl atom occupying two sets of
positions. Therefore, constrained refinement was applied to the hexane and
dicloromethane molecule with commands DFIX and BIND to fix the C-C and
C-Cl bonds. In addition, SIMU and ISOR commands were used to make the
thermal parameters of the carbon atoms on hexane and dicloromethane
reasonable.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1123P)^2^+0.3039P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9791
_refine_ls_number_parameters     639
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.39424(19) 0.34840(17) 0.83029(11) 0.0315(5) Uani 1 1 d . . .
N2 N 0.90978(18) 1.29455(17) 1.17249(10) 0.0268(4) Uani 1 1 d . . .
C1 C 0.7296(2) 1.0405(2) 0.71900(12) 0.0248(5) Uani 1 1 d . . .
C2 C 0.7437(2) 1.0949(2) 0.65230(12) 0.0272(5) Uani 1 1 d . . .
C3 C 0.7866(2) 1.2025(2) 0.63815(12) 0.0297(5) Uani 1 1 d . . .
C4 C 0.7204(3) 1.3089(2) 0.66842(13) 0.0383(6) Uani 1 1 d . . .
H4A H 0.6480 1.3130 0.7006 0.046 Uiso 1 1 calc R . .
C5 C 0.7605(3) 1.4082(3) 0.65151(16) 0.0528(8) Uani 1 1 d . . .
H5A H 0.7154 1.4803 0.6722 0.063 Uiso 1 1 calc R . .
C6 C 0.8653(4) 1.4032(3) 0.60481(17) 0.0593(9) Uani 1 1 d . . .
H6A H 0.8916 1.4719 0.5930 0.071 Uiso 1 1 calc R . .
C7 C 0.9318(3) 1.2987(3) 0.57523(16) 0.0501(8) Uani 1 1 d . . .
H7A H 1.0048 1.2949 0.5436 0.060 Uiso 1 1 calc R . .
C8 C 0.8924(2) 1.1992(2) 0.59159(13) 0.0363(6) Uani 1 1 d . . .
H8A H 0.9383 1.1275 0.5707 0.044 Uiso 1 1 calc R . .
C9 C 0.7143(2) 1.0550(2) 0.58629(12) 0.0314(6) Uani 1 1 d . . .
C10 C 0.7661(3) 0.9366(3) 0.57137(15) 0.0407(7) Uani 1 1 d . . .
H10A H 0.8236 0.8776 0.6035 0.049 Uiso 1 1 calc R . .
C11 C 0.7339(3) 0.9040(3) 0.50908(16) 0.0490(8) Uani 1 1 d . . .
H11A H 0.7694 0.8226 0.4992 0.059 Uiso 1 1 calc R . .
C12 C 0.6518(3) 0.9881(3) 0.46244(15) 0.0503(8) Uani 1 1 d . . .
H12A H 0.6302 0.9649 0.4203 0.060 Uiso 1 1 calc R . .
C13 C 0.6001(3) 1.1064(3) 0.47598(14) 0.0457(7) Uani 1 1 d . . .
H13A H 0.5427 1.1648 0.4435 0.055 Uiso 1 1 calc R . .
C14 C 0.6324(3) 1.1395(3) 0.53718(13) 0.0387(6) Uani 1 1 d . . .
H14A H 0.5981 1.2215 0.5459 0.046 Uiso 1 1 calc R . .
C15 C 0.6805(2) 0.9365(2) 0.73167(12) 0.0248(5) Uani 1 1 d . . .
C16 C 0.7571(2) 0.8265(2) 0.76512(12) 0.0281(5) Uani 1 1 d . . .
H16A H 0.8396 0.8190 0.7806 0.034 Uiso 1 1 calc R . .
C17 C 0.7164(2) 0.7280(2) 0.77649(13) 0.0283(5) Uani 1 1 d . . .
H17A H 0.7729 0.6529 0.7975 0.034 Uiso 1 1 calc R . .
C18 C 0.5928(2) 0.7365(2) 0.75752(12) 0.0257(5) Uani 1 1 d . . .
C19 C 0.5146(2) 0.8493(2) 0.72598(13) 0.0290(5) Uani 1 1 d . . .
H19A H 0.4298 0.8589 0.7133 0.035 Uiso 1 1 calc R . .
C20 C 0.5573(2) 0.9467(2) 0.71293(13) 0.0293(5) Uani 1 1 d . . .
H20A H 0.5021 1.0217 0.6909 0.035 Uiso 1 1 calc R . .
C21 C 0.5466(2) 0.63214(19) 0.77244(12) 0.0246(5) Uani 1 1 d . . .
C22 C 0.4417(2) 0.6275(2) 0.73779(13) 0.0287(5) Uani 1 1 d . . .
H22A H 0.4035 0.6899 0.7008 0.034 Uiso 1 1 calc R . .
C23 C 0.3921(2) 0.5345(2) 0.75584(13) 0.0304(6) Uani 1 1 d . . .
H23A H 0.3192 0.5351 0.7321 0.036 Uiso 1 1 calc R . .
C24 C 0.4475(2) 0.4411(2) 0.80793(13) 0.0266(5) Uani 1 1 d . . .
C25 C 0.5581(2) 0.4391(2) 0.84007(13) 0.0284(5) Uani 1 1 d . . .
H25A H 0.6011 0.3725 0.8736 0.034 Uiso 1 1 calc R . .
C26 C 0.6047(2) 0.5339(2) 0.82311(13) 0.0272(5) Uani 1 1 d . . .
H26A H 0.6782 0.5325 0.8465 0.033 Uiso 1 1 calc R . .
C27 C 0.3483(2) 0.2876(2) 0.78652(15) 0.0348(6) Uani 1 1 d . . .
C28 C 0.3404(3) 0.3024(2) 0.71246(16) 0.0403(7) Uani 1 1 d . . .
H28A H 0.3728 0.3580 0.6826 0.048 Uiso 1 1 calc R . .
C29 C 0.2829(3) 0.2324(3) 0.68397(18) 0.0483(8) Uani 1 1 d . . .
H29A H 0.2737 0.2422 0.6336 0.058 Uiso 1 1 calc R . .
C30 C 0.2386(3) 0.1482(3) 0.7271(2) 0.0525(9) Uani 1 1 d . . .
H30A H 0.1987 0.1026 0.7059 0.063 Uiso 1 1 calc R . .
C31 C 0.2518(3) 0.1305(3) 0.79944(19) 0.0475(8) Uani 1 1 d . . .
H31A H 0.2238 0.0711 0.8284 0.057 Uiso 1 1 calc R . .
C32 C 0.3064(2) 0.2002(2) 0.83053(16) 0.0385(7) Uani 1 1 d . . .
C33 C 0.3282(2) 0.2085(2) 0.90372(15) 0.0361(6) Uani 1 1 d . . .
C34 C 0.3074(3) 0.1467(3) 0.96997(18) 0.0464(7) Uani 1 1 d . . .
H34A H 0.2758 0.0814 0.9721 0.056 Uiso 1 1 calc R . .
C35 C 0.3331(3) 0.1811(3) 1.03204(17) 0.0466(7) Uani 1 1 d . . .
H35A H 0.3221 0.1375 1.0771 0.056 Uiso 1 1 calc R . .
C36 C 0.3749(3) 0.2793(2) 1.02913(16) 0.0424(7) Uani 1 1 d . . .
H36A H 0.3877 0.3046 1.0727 0.051 Uiso 1 1 calc R . .
C37 C 0.3983(2) 0.3413(2) 0.96455(14) 0.0357(6) Uani 1 1 d . . .
H37A H 0.4273 0.4081 0.9632 0.043 Uiso 1 1 calc R . .
C38 C 0.3780(2) 0.3030(2) 0.90159(14) 0.0319(6) Uani 1 1 d . . .
C39 C 0.7608(2) 1.07630(19) 0.78591(12) 0.0251(5) Uani 1 1 d . . .
C40 C 0.6745(2) 1.08412(19) 0.84525(12) 0.0257(5) Uani 1 1 d . . .
H40A H 0.5971 1.0673 0.8419 0.031 Uiso 1 1 calc R . .
C41 C 0.6992(2) 1.11579(19) 0.90897(12) 0.0250(5) Uani 1 1 d . . .
H41A H 0.6381 1.1210 0.9483 0.030 Uiso 1 1 calc R . .
C42 C 0.8119(2) 1.14013(19) 0.91650(12) 0.0243(5) Uani 1 1 d . . .
C43 C 0.8986(2) 1.1314(2) 0.85694(12) 0.0286(5) Uani 1 1 d . . .
H43A H 0.9766 1.1471 0.8605 0.034 Uiso 1 1 calc R . .
C44 C 0.8738(2) 1.1007(2) 0.79337(12) 0.0274(5) Uani 1 1 d . . .
H44A H 0.9346 1.0960 0.7539 0.033 Uiso 1 1 calc R . .
C45 C 0.8384(2) 1.17600(19) 0.98440(12) 0.0246(5) Uani 1 1 d . . .
C46 C 0.7378(2) 1.2327(2) 1.03104(14) 0.0372(6) Uani 1 1 d . . .
H46A H 0.6511 1.2454 1.0201 0.045 Uiso 1 1 calc R . .
C47 C 0.7609(2) 1.2709(2) 1.09277(14) 0.0373(6) Uani 1 1 d . . .
H47A H 0.6905 1.3101 1.1235 0.045 Uiso 1 1 calc R . .
C48 C 0.8857(2) 1.2521(2) 1.10969(12) 0.0257(5) Uani 1 1 d . . .
C49 C 0.9872(2) 1.1944(2) 1.06515(13) 0.0377(6) Uani 1 1 d . . .
H49A H 1.0737 1.1803 1.0770 0.045 Uiso 1 1 calc R . .
C50 C 0.9635(2) 1.1571(2) 1.00331(13) 0.0363(6) Uani 1 1 d . . .
H50A H 1.0344 1.1177 0.9730 0.044 Uiso 1 1 calc R . .
C51 C 0.8947(2) 1.2465(2) 1.24288(12) 0.0256(5) Uani 1 1 d . . .
C52 C 0.8623(2) 1.1449(2) 1.26843(13) 0.0288(5) Uani 1 1 d . . .
H52A H 0.8462 1.0969 1.2366 0.035 Uiso 1 1 calc R . .
C53 C 0.8545(3) 1.1162(3) 1.34185(14) 0.0397(6) Uani 1 1 d . . .
H53A H 0.8337 1.0463 1.3607 0.048 Uiso 1 1 calc R . .
C54 C 0.8761(3) 1.1860(3) 1.38903(14) 0.0467(7) Uani 1 1 d . . .
H54A H 0.8672 1.1649 1.4393 0.056 Uiso 1 1 calc R . .
C55 C 0.9104(3) 1.2858(3) 1.36346(14) 0.0429(7) Uani 1 1 d . . .
H55A H 0.9271 1.3326 1.3959 0.052 Uiso 1 1 calc R . .
C56 C 0.9204(2) 1.3178(2) 1.28907(13) 0.0306(6) Uani 1 1 d . . .
C57 C 0.9518(2) 1.4137(2) 1.24441(14) 0.0307(6) Uani 1 1 d . . .
C58 C 0.9860(2) 1.5106(2) 1.25826(17) 0.0404(7) Uani 1 1 d . . .
H58A H 0.9897 1.5248 1.3063 0.049 Uiso 1 1 calc R . .
C59 C 1.0141(3) 1.5847(2) 1.20228(19) 0.0491(8) Uani 1 1 d . . .
H59A H 1.0392 1.6498 1.2115 0.059 Uiso 1 1 calc R . .
C60 C 1.0065(3) 1.5665(2) 1.13145(18) 0.0479(8) Uani 1 1 d . . .
H60A H 1.0257 1.6202 1.0934 0.057 Uiso 1 1 calc R . .
C61 C 0.9715(3) 1.4720(2) 1.11525(16) 0.0402(6) Uani 1 1 d . . .
H61A H 0.9661 1.4597 1.0671 0.048 Uiso 1 1 calc R . .
C62 C 0.9450(2) 1.3966(2) 1.17277(13) 0.0295(5) Uani 1 1 d . . .
C1S C 0.2179(8) 0.4476(5) 0.5494(3) 0.0562(16) Uani 0.50 1 d PDU A 1
C2S C 0.3125(10) 0.5183(13) 0.5290(9) 0.182(6) Uani 0.50 1 d PDU A 1
C3S C 0.4567(7) 0.4895(8) 0.5171(5) 0.056(2) Uani 0.50 1 d PDU . 1
C3S' C 0.4538(12) 0.482(2) 0.5421(8) 0.197(9) Uani 0.25 1 d PDU . 2
Cl1 Cl 0.3329(3) 0.4185(3) 0.52987(16) 0.0520(8) Uani 0.25 1 d PD . 2
Cl2 Cl 0.5457(7) 0.4864(8) 0.4602(5) 0.049(2) Uiso 0.15 1 d PD . 2
Cl2' Cl 0.5945(9) 0.4562(12) 0.4849(7) 0.081(3) Uiso 0.10 1 d PD . 3
O1 O 0.4151(5) 0.5401(5) 0.5833(3) 0.0584(15) Uani 0.40 1 d P B 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0283(11) 0.0276(11) 0.0428(13) -0.0081(9) -0.0048(9) -0.0125(9)
N2 0.0288(11) 0.0294(11) 0.0261(10) -0.0051(8) -0.0023(8) -0.0138(9)
C1 0.0225(11) 0.0247(12) 0.0272(12) -0.0059(9) -0.0006(9) -0.0069(9)
C2 0.0273(12) 0.0300(13) 0.0260(12) -0.0065(10) -0.0007(10) -0.0105(10)
C3 0.0352(14) 0.0362(14) 0.0220(12) -0.0036(10) -0.0035(10) -0.0169(11)
C4 0.0525(17) 0.0390(15) 0.0271(13) -0.0081(11) 0.0055(12) -0.0200(13)
C5 0.087(2) 0.0404(16) 0.0423(17) -0.0143(13) 0.0057(16) -0.0346(17)
C6 0.093(3) 0.061(2) 0.0477(18) -0.0105(16) 0.0067(18) -0.056(2)
C7 0.0549(19) 0.068(2) 0.0411(17) -0.0079(15) 0.0086(14) -0.0407(17)
C8 0.0366(15) 0.0472(16) 0.0304(14) -0.0072(11) 0.0005(11) -0.0202(12)
C9 0.0346(14) 0.0423(15) 0.0239(13) -0.0104(11) 0.0062(10) -0.0205(12)
C10 0.0395(15) 0.0481(17) 0.0376(15) -0.0191(13) 0.0060(12) -0.0150(13)
C11 0.0481(18) 0.063(2) 0.0454(18) -0.0322(15) 0.0139(14) -0.0248(15)
C12 0.0500(18) 0.089(2) 0.0312(15) -0.0215(16) 0.0077(13) -0.0445(18)
C13 0.0509(18) 0.071(2) 0.0273(14) -0.0020(13) -0.0050(12) -0.0366(16)
C14 0.0473(16) 0.0492(16) 0.0274(13) -0.0038(12) -0.0013(12) -0.0268(13)
C15 0.0260(12) 0.0265(12) 0.0232(12) -0.0092(9) 0.0004(9) -0.0084(10)
C16 0.0224(12) 0.0307(13) 0.0324(13) -0.0071(10) -0.0024(10) -0.0088(10)
C17 0.0219(12) 0.0256(12) 0.0348(14) -0.0032(10) -0.0021(10) -0.0048(9)
C18 0.0260(12) 0.0258(12) 0.0259(12) -0.0073(9) 0.0007(9) -0.0082(10)
C19 0.0211(12) 0.0299(13) 0.0369(14) -0.0036(10) -0.0067(10) -0.0086(10)
C20 0.0280(13) 0.0245(12) 0.0335(13) -0.0019(10) -0.0048(10) -0.0061(10)
C21 0.0224(11) 0.0241(12) 0.0265(12) -0.0077(9) 0.0019(9) -0.0058(9)
C22 0.0269(12) 0.0233(12) 0.0342(13) -0.0054(10) -0.0069(10) -0.0041(10)
C23 0.0241(12) 0.0274(13) 0.0415(15) -0.0111(11) -0.0067(10) -0.0071(10)
C24 0.0238(12) 0.0223(12) 0.0364(14) -0.0086(10) -0.0023(10) -0.0090(9)
C25 0.0269(12) 0.0253(12) 0.0337(13) -0.0037(10) -0.0042(10) -0.0087(10)
C26 0.0209(11) 0.0285(12) 0.0344(13) -0.0058(10) -0.0055(10) -0.0094(10)
C27 0.0243(12) 0.0279(13) 0.0544(17) -0.0145(12) -0.0067(11) -0.0066(10)
C28 0.0331(14) 0.0312(14) 0.0571(18) -0.0158(12) -0.0105(13) -0.0051(11)
C29 0.0381(16) 0.0417(16) 0.066(2) -0.0288(15) -0.0158(14) -0.0021(13)
C30 0.0326(15) 0.0427(17) 0.092(3) -0.0385(17) -0.0062(15) -0.0120(13)
C31 0.0282(14) 0.0384(16) 0.083(2) -0.0303(15) 0.0042(14) -0.0132(12)
C32 0.0206(12) 0.0287(13) 0.069(2) -0.0173(13) 0.0003(12) -0.0080(10)
C33 0.0208(12) 0.0288(13) 0.0606(18) -0.0133(12) 0.0036(11) -0.0089(10)
C34 0.0338(15) 0.0370(15) 0.071(2) -0.0087(14) 0.0113(14) -0.0181(12)
C35 0.0418(16) 0.0463(17) 0.0519(18) -0.0028(14) 0.0104(14) -0.0194(14)
C36 0.0381(15) 0.0446(16) 0.0455(17) -0.0091(13) 0.0079(12) -0.0160(13)
C37 0.0300(13) 0.0336(14) 0.0465(16) -0.0091(12) 0.0027(11) -0.0138(11)
C38 0.0217(12) 0.0275(13) 0.0477(16) -0.0064(11) -0.0001(11) -0.0092(10)
C39 0.0278(12) 0.0218(11) 0.0253(12) -0.0034(9) -0.0005(9) -0.0075(9)
C40 0.0251(12) 0.0255(12) 0.0280(12) -0.0044(9) -0.0005(9) -0.0101(10)
C41 0.0279(12) 0.0232(11) 0.0238(12) -0.0039(9) 0.0020(9) -0.0087(9)
C42 0.0286(12) 0.0214(11) 0.0225(12) -0.0019(9) -0.0020(9) -0.0078(9)
C43 0.0241(12) 0.0336(13) 0.0310(13) -0.0067(10) -0.0015(10) -0.0124(10)
C44 0.0265(12) 0.0339(13) 0.0221(12) -0.0053(10) 0.0014(9) -0.0104(10)
C45 0.0291(12) 0.0233(12) 0.0221(12) -0.0007(9) -0.0006(9) -0.0104(10)
C46 0.0220(12) 0.0565(17) 0.0396(15) -0.0212(13) -0.0012(11) -0.0153(12)
C47 0.0230(12) 0.0566(17) 0.0348(14) -0.0206(12) 0.0028(10) -0.0116(12)
C48 0.0304(13) 0.0281(12) 0.0211(11) -0.0040(9) -0.0025(9) -0.0121(10)
C49 0.0284(13) 0.0535(17) 0.0315(14) -0.0127(12) -0.0041(11) -0.0102(12)
C50 0.0239(13) 0.0505(16) 0.0318(14) -0.0142(12) 0.0001(10) -0.0057(11)
C51 0.0204(11) 0.0311(12) 0.0254(12) -0.0065(10) -0.0011(9) -0.0077(9)
C52 0.0244(12) 0.0346(13) 0.0289(13) -0.0060(10) -0.0003(10) -0.0109(10)
C53 0.0360(15) 0.0504(17) 0.0334(15) 0.0023(12) -0.0011(11) -0.0182(13)
C54 0.0489(17) 0.074(2) 0.0234(14) -0.0054(13) 0.0003(12) -0.0290(16)
C55 0.0415(16) 0.0630(19) 0.0306(15) -0.0156(13) -0.0059(12) -0.0207(14)
C56 0.0208(12) 0.0379(14) 0.0349(14) -0.0120(11) -0.0022(10) -0.0091(10)
C57 0.0209(12) 0.0305(13) 0.0419(15) -0.0129(11) -0.0034(10) -0.0064(10)
C58 0.0288(14) 0.0359(15) 0.0607(19) -0.0195(13) -0.0048(12) -0.0099(11)
C59 0.0357(15) 0.0297(15) 0.085(2) -0.0183(15) -0.0103(15) -0.0087(12)
C60 0.0410(16) 0.0289(14) 0.073(2) 0.0048(14) -0.0050(15) -0.0143(12)
C61 0.0409(15) 0.0329(14) 0.0475(16) 0.0043(12) -0.0087(13) -0.0153(12)
C62 0.0242(12) 0.0269(12) 0.0398(14) -0.0065(10) -0.0057(10) -0.0094(10)
C1S 0.094(4) 0.037(3) 0.044(3) 0.008(2) -0.024(3) -0.029(3)
C2S 0.174(7) 0.199(7) 0.170(7) -0.028(4) -0.013(4) -0.056(4)
C3S 0.057(4) 0.034(3) 0.058(4) 0.021(3) -0.005(3) -0.002(3)
C3S' 0.197(9) 0.199(9) 0.190(9) -0.023(4) -0.005(4) -0.060(5)
Cl1 0.0577(19) 0.0385(15) 0.0492(17) 0.0331(13) -0.0088(14) -0.0163(14)
O1 0.055(3) 0.072(4) 0.042(3) -0.023(3) -0.017(3) -0.004(3)

_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
N1 C38 1.395(3) . ?
N1 C27 1.398(3) . ?
N1 C24 1.417(3) . ?
N2 C51 1.387(3) . ?
N2 C62 1.396(3) . ?
N2 C48 1.429(3) . ?
C1 C2 1.351(3) . ?
C1 C39 1.490(3) . ?
C1 C15 1.495(3) . ?
C2 C9 1.491(3) . ?
C2 C3 1.494(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.397(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.363(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.405(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.402(3) . ?
C18 C21 1.479(3) . ?
C19 C20 1.377(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(3) . ?
C21 C26 1.401(3) . ?
C22 C23 1.383(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.399(3) . ?
C25 C26 1.379(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(4) . ?
C27 C32 1.414(4) . ?
C28 C29 1.390(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.361(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.443(4) . ?
C33 C34 1.398(4) . ?
C33 C38 1.405(3) . ?
C34 C35 1.374(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(4) . ?
C37 H37A 0.9500 . ?
C39 C40 1.394(3) . ?
C39 C44 1.395(3) . ?
C40 C41 1.383(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.399(3) . ?
C42 C45 1.487(3) . ?
C43 C44 1.376(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C50 1.388(3) . ?
C45 C46 1.393(3) . ?
C46 C47 1.381(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.375(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.377(3) . ?
C49 C50 1.380(3) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.387(3) . ?
C51 C56 1.405(3) . ?
C52 C53 1.379(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.385(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.378(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.404(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.441(4) . ?
C57 C58 1.393(3) . ?
C57 C62 1.406(3) . ?
C58 C59 1.360(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.396(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.385(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(4) . ?
C61 H61A 0.9500 . ?
C1S C2S 1.543(9) . ?
C2S C3S 1.509(9) . ?
C3S C3S 1.183(14) 2_666 ?
C3S' Cl2 0.37(2) 2_666 ?
C3S' Cl2 1.773(9) . ?
C3S' Cl1 1.788(10) . ?
C3S' C3S' 1.88(2) 2_666 ?
Cl1 Cl2 2.060(8) 2_666 ?
Cl2 C3S' 0.37(2) 2_666 ?
Cl2 Cl2 1.735(16) 2_666 ?
Cl2 Cl1 2.060(8) 2_666 ?
Cl2' Cl2' 2.052(19) 2_666 ?

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
C38 N1 C27 108.2(2) . . ?
C38 N1 C24 124.6(2) . . ?
C27 N1 C24 127.1(2) . . ?
C51 N2 C62 108.73(19) . . ?
C51 N2 C48 126.12(19) . . ?
C62 N2 C48 125.05(19) . . ?
C2 C1 C39 124.4(2) . . ?
C2 C1 C15 121.8(2) . . ?
C39 C1 C15 113.77(19) . . ?
C1 C2 C9 123.0(2) . . ?
C1 C2 C3 123.1(2) . . ?
C9 C2 C3 113.89(19) . . ?
C8 C3 C4 118.6(2) . . ?
C8 C3 C2 119.4(2) . . ?
C4 C3 C2 121.9(2) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C3 120.9(3) . . ?
C7 C8 H8A 119.5 . . ?
C3 C8 H8A 119.5 . . ?
C10 C9 C14 118.4(2) . . ?
C10 C9 C2 122.5(2) . . ?
C14 C9 C2 119.2(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 C1 119.8(2) . . ?
C20 C15 C1 122.1(2) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 116.7(2) . . ?
C19 C18 C21 122.0(2) . . ?
C17 C18 C21 121.3(2) . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
C22 C21 C26 116.7(2) . . ?
C22 C21 C18 121.8(2) . . ?
C26 C21 C18 121.5(2) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 N1 121.6(2) . . ?
C25 C24 N1 119.4(2) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 121.9(2) . . ?
C25 C26 H26A 119.1 . . ?
C21 C26 H26A 119.1 . . ?
C28 C27 N1 130.1(2) . . ?
C28 C27 C32 121.3(2) . . ?
N1 C27 C32 108.6(2) . . ?
C27 C28 C29 117.1(3) . . ?
C27 C28 H28A 121.5 . . ?
C29 C28 H28A 121.5 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29A 119.1 . . ?
C30 C29 H29A 119.1 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 C33 133.5(3) . . ?
C27 C32 C33 107.0(2) . . ?
C34 C33 C38 119.4(3) . . ?
C34 C33 C32 133.8(2) . . ?
C38 C33 C32 106.8(2) . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C36 C37 C38 118.1(2) . . ?
C36 C37 H37A 121.0 . . ?
C38 C37 H37A 121.0 . . ?
C37 C38 N1 129.8(2) . . ?
C37 C38 C33 120.9(2) . . ?
N1 C38 C33 109.2(2) . . ?
C40 C39 C44 117.4(2) . . ?
C40 C39 C1 119.0(2) . . ?
C44 C39 C1 123.6(2) . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 121.2(2) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C43 117.1(2) . . ?
C41 C42 C45 121.6(2) . . ?
C43 C42 C45 121.2(2) . . ?
C44 C43 C42 121.7(2) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C39 121.1(2) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
C50 C45 C46 117.2(2) . . ?
C50 C45 C42 121.8(2) . . ?
C46 C45 C42 121.0(2) . . ?
C47 C46 C45 121.6(2) . . ?
C47 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
C48 C47 C46 119.9(2) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 N2 120.0(2) . . ?
C49 C48 N2 120.2(2) . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C45 121.5(2) . . ?
C49 C50 H50A 119.3 . . ?
C45 C50 H50A 119.3 . . ?
C52 C51 N2 129.0(2) . . ?
C52 C51 C56 122.1(2) . . ?
N2 C51 C56 108.8(2) . . ?
C53 C52 C51 117.3(2) . . ?
C53 C52 H52A 121.3 . . ?
C51 C52 H52A 121.3 . . ?
C52 C53 C54 122.1(3) . . ?
C52 C53 H53A 118.9 . . ?
C54 C53 H53A 118.9 . . ?
C55 C54 C53 120.4(2) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 119.4(2) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C55 C56 C51 118.6(2) . . ?
C55 C56 C57 134.4(2) . . ?
C51 C56 C57 106.9(2) . . ?
C58 C57 C62 118.9(2) . . ?
C58 C57 C56 134.0(2) . . ?
C62 C57 C56 107.0(2) . . ?
C59 C58 C57 119.2(3) . . ?
C59 C58 H58A 120.4 . . ?
C57 C58 H58A 120.4 . . ?
C58 C59 C60 121.0(3) . . ?
C58 C59 H59A 119.5 . . ?
C60 C59 H59A 119.5 . . ?
C61 C60 C59 121.6(3) . . ?
C61 C60 H60A 119.2 . . ?
C59 C60 H60A 119.2 . . ?
C62 C61 C60 116.6(3) . . ?
C62 C61 H61A 121.7 . . ?
C60 C61 H61A 121.7 . . ?
C61 C62 N2 129.0(2) . . ?
C61 C62 C57 122.5(2) . . ?
N2 C62 C57 108.5(2) . . ?
C3S C2S C1S 137.2(12) . . ?
C3S C3S C2S 148.0(12) 2_666 . ?
Cl2 C3S' Cl2 78(3) 2_666 . ?
Cl2 C3S' Cl1 133(3) 2_666 . ?
Cl2 C3S' Cl1 108.2(7) . . ?
Cl2 C3S' C3S' 67(3) 2_666 2_666 ?
Cl2 C3S' C3S' 11.1(7) . 2_666 ?
Cl1 C3S' C3S' 115.4(10) . 2_666 ?
C3S' Cl1 Cl2 7.5(8) . 2_666 ?
C3S' Cl2 Cl2 90(3) 2_666 2_666 ?
C3S' Cl2 C3S' 102(3) 2_666 . ?
Cl2 Cl2 C3S' 12.1(8) 2_666 . ?
C3S' Cl2 Cl1 39(3) 2_666 2_666 ?
Cl2 Cl2 Cl1 98.6(6) 2_666 2_666 ?
C3S' Cl2 Cl1 108.0(6) . 2_666 ?

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
C39 C1 C2 C9 178.6(2) . . . . ?
C15 C1 C2 C9 -1.1(3) . . . . ?
C39 C1 C2 C3 -3.2(4) . . . . ?
C15 C1 C2 C3 177.1(2) . . . . ?
C1 C2 C3 C8 125.6(3) . . . . ?
C9 C2 C3 C8 -56.0(3) . . . . ?
C1 C2 C3 C4 -56.8(3) . . . . ?
C9 C2 C3 C4 121.6(3) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -177.3(2) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
C2 C3 C8 C7 177.6(2) . . . . ?
C1 C2 C9 C10 -52.4(3) . . . . ?
C3 C2 C9 C10 129.2(3) . . . . ?
C1 C2 C9 C14 128.0(3) . . . . ?
C3 C2 C9 C14 -50.3(3) . . . . ?
C14 C9 C10 C11 -1.3(4) . . . . ?
C2 C9 C10 C11 179.2(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C9 -1.4(4) . . . . ?
C10 C9 C14 C13 1.9(4) . . . . ?
C2 C9 C14 C13 -178.6(2) . . . . ?
C2 C1 C15 C16 120.1(3) . . . . ?
C39 C1 C15 C16 -59.7(3) . . . . ?
C2 C1 C15 C20 -62.0(3) . . . . ?
C39 C1 C15 C20 118.2(2) . . . . ?
C20 C15 C16 C17 3.3(3) . . . . ?
C1 C15 C16 C17 -178.7(2) . . . . ?
C15 C16 C17 C18 -2.9(4) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C17 C18 C21 -177.4(2) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C21 C18 C19 C20 179.2(2) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
C1 C15 C20 C19 -179.4(2) . . . . ?
C19 C18 C21 C22 19.7(3) . . . . ?
C17 C18 C21 C22 -162.3(2) . . . . ?
C19 C18 C21 C26 -159.2(2) . . . . ?
C17 C18 C21 C26 18.8(3) . . . . ?
C26 C21 C22 C23 4.1(3) . . . . ?
C18 C21 C22 C23 -174.8(2) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C25 -2.7(3) . . . . ?
C22 C23 C24 N1 176.4(2) . . . . ?
C38 N1 C24 C23 -135.5(2) . . . . ?
C27 N1 C24 C23 43.9(3) . . . . ?
C38 N1 C24 C25 43.7(3) . . . . ?
C27 N1 C24 C25 -137.0(2) . . . . ?
C23 C24 C25 C26 4.5(3) . . . . ?
N1 C24 C25 C26 -174.7(2) . . . . ?
C24 C25 C26 C21 -1.9(3) . . . . ?
C22 C21 C26 C25 -2.3(3) . . . . ?
C18 C21 C26 C25 176.6(2) . . . . ?
C38 N1 C27 C28 178.2(2) . . . . ?
C24 N1 C27 C28 -1.3(4) . . . . ?
C38 N1 C27 C32 -1.9(3) . . . . ?
C24 N1 C27 C32 178.7(2) . . . . ?
N1 C27 C28 C29 -176.5(2) . . . . ?
C32 C27 C28 C29 3.5(4) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
C30 C31 C32 C33 176.5(3) . . . . ?
C28 C27 C32 C31 -2.4(4) . . . . ?
N1 C27 C32 C31 177.6(2) . . . . ?
C28 C27 C32 C33 179.9(2) . . . . ?
N1 C27 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C34 3.1(5) . . . . ?
C27 C32 C33 C34 -179.7(3) . . . . ?
C31 C32 C33 C38 -175.3(3) . . . . ?
C27 C32 C33 C38 2.0(3) . . . . ?
C38 C33 C34 C35 1.6(4) . . . . ?
C32 C33 C34 C35 -176.6(3) . . . . ?
C33 C34 C35 C36 2.3(4) . . . . ?
C34 C35 C36 C37 -3.3(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 N1 -179.8(2) . . . . ?
C36 C37 C38 C33 3.6(4) . . . . ?
C27 N1 C38 C37 -173.8(2) . . . . ?
C24 N1 C38 C37 5.7(4) . . . . ?
C27 N1 C38 C33 3.2(3) . . . . ?
C24 N1 C38 C33 -177.3(2) . . . . ?
C34 C33 C38 C37 -4.6(4) . . . . ?
C32 C33 C38 C37 174.1(2) . . . . ?
C34 C33 C38 N1 178.2(2) . . . . ?
C32 C33 C38 N1 -3.2(3) . . . . ?
C2 C1 C39 C40 135.9(2) . . . . ?
C15 C1 C39 C40 -44.3(3) . . . . ?
C2 C1 C39 C44 -45.3(3) . . . . ?
C15 C1 C39 C44 134.4(2) . . . . ?
C44 C39 C40 C41 0.5(3) . . . . ?
C1 C39 C40 C41 179.4(2) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C40 C41 C42 C45 179.1(2) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C45 C42 C43 C44 -178.7(2) . . . . ?
C42 C43 C44 C39 -0.3(4) . . . . ?
C40 C39 C44 C43 -0.1(3) . . . . ?
C1 C39 C44 C43 -178.9(2) . . . . ?
C41 C42 C45 C50 155.4(2) . . . . ?
C43 C42 C45 C50 -25.7(3) . . . . ?
C41 C42 C45 C46 -26.1(3) . . . . ?
C43 C42 C45 C46 152.8(2) . . . . ?
C50 C45 C46 C47 1.3(4) . . . . ?
C42 C45 C46 C47 -177.3(2) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C46 C47 C48 N2 178.2(2) . . . . ?
C51 N2 C48 C47 72.1(3) . . . . ?
C62 N2 C48 C47 -103.7(3) . . . . ?
C51 N2 C48 C49 -109.2(3) . . . . ?
C62 N2 C48 C49 74.9(3) . . . . ?
C47 C48 C49 C50 0.8(4) . . . . ?
N2 C48 C49 C50 -177.8(2) . . . . ?
C48 C49 C50 C45 -0.2(4) . . . . ?
C46 C45 C50 C49 -0.9(4) . . . . ?
C42 C45 C50 C49 177.7(2) . . . . ?
C62 N2 C51 C52 -179.0(2) . . . . ?
C48 N2 C51 C52 4.6(4) . . . . ?
C62 N2 C51 C56 0.0(2) . . . . ?
C48 N2 C51 C56 -176.4(2) . . . . ?
N2 C51 C52 C53 179.6(2) . . . . ?
C56 C51 C52 C53 0.7(3) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C53 C54 C55 -2.0(4) . . . . ?
C53 C54 C55 C56 1.4(4) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C54 C55 C56 C57 179.4(3) . . . . ?
C52 C51 C56 C55 -1.2(3) . . . . ?
N2 C51 C56 C55 179.8(2) . . . . ?
C52 C51 C56 C57 179.3(2) . . . . ?
N2 C51 C56 C57 0.3(3) . . . . ?
C55 C56 C57 C58 1.0(5) . . . . ?
C51 C56 C57 C58 -179.6(3) . . . . ?
C55 C56 C57 C62 -179.8(3) . . . . ?
C51 C56 C57 C62 -0.4(3) . . . . ?
C62 C57 C58 C59 -1.1(4) . . . . ?
C56 C57 C58 C59 178.0(3) . . . . ?
C57 C58 C59 C60 1.3(4) . . . . ?
C58 C59 C60 C61 -0.7(4) . . . . ?
C59 C60 C61 C62 -0.2(4) . . . . ?
C60 C61 C62 N2 -179.0(2) . . . . ?
C60 C61 C62 C57 0.4(4) . . . . ?
C51 N2 C62 C61 179.2(2) . . . . ?
C48 N2 C62 C61 -4.3(4) . . . . ?
C51 N2 C62 C57 -0.3(2) . . . . ?
C48 N2 C62 C57 176.2(2) . . . . ?
C58 C57 C62 C61 0.2(4) . . . . ?
C56 C57 C62 C61 -179.1(2) . . . . ?
C58 C57 C62 N2 179.8(2) . . . . ?
C56 C57 C62 N2 0.4(3) . . . . ?
C1S C2S C3S C3S 140(3) . . . 2_666 ?
Cl2 C3S' Cl1 Cl2 -91(5) . . . 2_666 ?
C3S' C3S' Cl1 Cl2 -82(5) 2_666 . . 2_666 ?
Cl2 C3S' Cl2 C3S' 0.000(8) 2_666 . . 2_666 ?
Cl1 C3S' Cl2 C3S' 132(4) . . . 2_666 ?
Cl1 C3S' Cl2 Cl2 132(4) . . . 2_666 ?
C3S' C3S' Cl2 Cl2 0.000(14) 2_666 . . 2_666 ?
Cl2 C3S' Cl2 Cl1 40(3) 2_666 . . 2_666 ?
Cl1 C3S' Cl2 Cl1 172.1(9) . . . 2_666 ?
C3S' C3S' Cl2 Cl1 40(3) 2_666 . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.058