# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1062612'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 1/2+x,1/2+y,1/2+z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,-y,z
7 1/2-x,1/2-y,1/2-z
8 x,1/2-y,1/2+z
_cell_length_a                   20.6230(12)
_cell_length_b                   11.9083(4)
_cell_length_c                   17.8031(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.506(5)
_cell_angle_gamma                90.00
_cell_volume                     4334.71
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.64029(3) -0.17163(5) 0.01373(3)
O2 O 0.61510(17) 0.3097(3) 0.3805(2)
N1 N 0.54208(15) 0.2082(2) 0.19806(16)
C6 C 0.42675(19) 0.2015(3) 0.2189(2)
C16 C 0.56582(18) 0.1201(3) 0.1542(2)
C7 C 0.4965(2) 0.1776(4) 0.2513(2)
C8 C 0.4717(2) 0.3616(3) 0.1577(2)
H8 H 0.4663 0.4357 0.1418
O1 O 0.60552(19) 0.1249(3) 0.3711(2)
C9 C 0.5311(2) 0.3147(3) 0.1631(2)
C4 C 0.3516(2) 0.3308(4) 0.1511(2)
H4 H 0.3434 0.3976 0.1244
C21 C 0.5567(2) 0.1223(3) 0.0761(2)
H21 H 0.5350 0.1826 0.0509
C5 C 0.4157(2) 0.2994(3) 0.1762(2)
C18 C 0.6202(2) -0.0575(3) 0.1491(2)
H18 H 0.6416 -0.1187 0.1737
C20 C 0.5794(2) 0.0362(4) 0.0348(2)
H20 H 0.5737 0.0388 -0.0179
C1 C 0.3752(2) 0.1355(4) 0.2328(3)
H1 H 0.3829 0.0693 0.2603
C3 C 0.3002(2) 0.2643(5) 0.1651(3)
H3 H 0.2575 0.2850 0.1469
C17 C 0.59835(19) 0.0292(3) 0.1906(2)
H17 H 0.6054 0.0268 0.2432
C10 C 0.5887(2) 0.3699(3) 0.1372(2)
C11 C 0.6504(2) 0.3537(4) 0.1749(3)
H11 H 0.6566 0.3048 0.2160
C22 C 0.5139(2) 0.2417(4) 0.3266(2)
H22A H 0.5096 0.3218 0.3172
H22B H 0.4835 0.2208 0.3613
C2 C 0.3118(2) 0.1670(4) 0.2062(3)
H2 H 0.2770 0.1222 0.2161
C12 C 0.7034(3) 0.4094(5) 0.1525(4)
H12 H 0.7449 0.3984 0.1789
C15 C 0.5815(3) 0.4413(4) 0.0753(3)
H15 H 0.5402 0.4524 0.0484
C23 C 0.5824(2) 0.2162(4) 0.3621(2)
C19 C 0.6105(2) -0.0532(3) 0.0722(2)
C24 C 0.6819(3) 0.2981(5) 0.4175(4)
H24A H 0.6825 0.2982 0.4721
H24B H 0.7003 0.2278 0.4028
C14 C 0.6348(4) 0.4963(5) 0.0529(4)
H14 H 0.6293 0.5440 0.0112
C25 C 0.7196(3) 0.3909(6) 0.3949(4)
H25A H 0.7639 0.3846 0.4189
H25B H 0.7011 0.4601 0.4097
H25C H 0.7190 0.3899 0.3408
C13 C 0.6953(4) 0.4806(6) 0.0917(5)
H13 H 0.7311 0.5181 0.0769
H1' H 0.5020(14) 0.095(3) 0.2644(16)

#END
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1420734'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 Cl N O2'
_chemical_formula_sum            'C27 H26 Cl N O2'
_chemical_formula_weight         431.94

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'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   11.187(5)
_cell_length_b                   19.602(5)
_cell_length_c                   21.429(5)
_cell_angle_alpha                89.988(5)
_cell_angle_beta                 89.828(5)
_cell_angle_gamma                90.021(5)
_cell_volume                     4699(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Sapphire3'
_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            24698
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13207
_reflns_number_gt                8776
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1844P)²+4.4796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13207
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.2280
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_restrained_S_all      0.740
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.006

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
Cl4 Cl 1.58511(11) 0.29314(7) -0.22506(7) 0.0804(4) Uani 1 1 d . . .
Cl2 Cl 1.58526(11) 0.20677(7) 0.27496(7) 0.0815(5) Uani 1 1 d . . .
Cl1 Cl 1.08520(11) 0.29303(7) 0.72489(7) 0.0808(5) Uani 1 1 d . . .
Cl3 Cl 1.08562(12) 0.20682(7) 0.22485(8) 0.0812(4) Uani 1 1 d . . .
O8 O 1.2464(2) 0.47577(14) 0.12500(12) 0.0468(7) Uani 1 1 d . . .
O2 O 0.7464(2) 0.47567(14) 0.37525(12) 0.0460(7) Uani 1 1 d . . .
O4 O 1.2462(2) 0.02438(14) 0.62508(13) 0.0481(8) Uani 1 1 d . . .
N2 N 1.2519(2) 0.04714(15) 0.43435(15) 0.0376(8) Uani 1 1 d . . .
N1 N 0.7521(2) 0.45242(15) 0.56572(15) 0.0376(8) Uani 1 1 d . . .
N4 N 1.2521(2) 0.45301(14) -0.06531(15) 0.0369(8) Uani 1 1 d . . .
O1 O 0.9013(2) 0.44796(17) 0.43646(14) 0.0656(9) Uani 1 1 d . . .
O6 O 0.7461(2) 0.02446(14) -0.12485(13) 0.0466(7) Uani 1 1 d . . .
N3 N 0.7519(2) 0.04742(15) 0.06577(15) 0.0368(8) Uani 1 1 d . . .
O7 O 1.4013(2) 0.44825(17) 0.06358(14) 0.0644(10) Uani 1 1 d . . .
O5 O 0.9015(2) 0.05169(18) -0.06366(15) 0.0652(10) Uani 1 1 d . . .
O3 O 1.4016(3) 0.05186(17) 0.56355(15) 0.0633(9) Uani 1 1 d . . .
C69 C 0.7998(3) -0.01699(18) 0.04019(18) 0.0355(9) Uani 1 1 d . . .
H69 H 0.8873 -0.0141 0.0393 0.043 Uiso 1 1 calc R . .
C103 C 1.3289(3) 0.41309(18) -0.10449(19) 0.0366(10) Uani 1 1 d . . .
C7 C 0.6286(3) 0.45458(18) 0.58179(18) 0.0367(9) Uani 1 1 d . . .
C22 C 0.8294(3) 0.41312(17) 0.60376(18) 0.0355(9) Uani 1 1 d . . .
C34 C 1.1287(3) 0.04554(19) 0.41837(18) 0.0381(10) Uani 1 1 d . . .
C83 C 1.2555(3) 0.5267(2) 0.02618(18) 0.0429(10) Uani 1 1 d . . .
H83A H 1.2715 0.5732 0.0391 0.052 Uiso 1 1 calc R . .
H83B H 1.1695 0.5203 0.0267 0.052 Uiso 1 1 calc R . .
C92 C 1.1289(3) 0.45483(19) -0.08180(18) 0.0374(9) Uani 1 1 d . . .
C72 C 0.8291(3) 0.08703(17) 0.10356(18) 0.0354(9) Uani 1 1 d . . .
C84 C 1.3004(3) 0.51727(18) -0.03966(17) 0.0363(9) Uani 1 1 d . . .
H84 H 1.3878 0.5145 -0.0391 0.044 Uiso 1 1 calc R . .
C86 C 1.3370(3) 0.6330(2) -0.0894(2) 0.0480(11) Uani 1 1 d . . .
H86 H 1.4139 0.6335 -0.0729 0.058 Uiso 1 1 calc R . .
C50 C 1.3301(3) 0.08667(17) 0.39619(19) 0.0374(10) Uani 1 1 d . . .
C17 C 0.8096(3) 0.4783(2) 0.42740(19) 0.0434(10) Uani 1 1 d . . .
C67 C 0.8367(4) -0.1328(2) 0.0892(2) 0.0499(11) Uani 1 1 d . . .
H67 H 0.9135 -0.1330 0.0725 0.060 Uiso 1 1 calc R . .
C61 C 0.6291(3) 0.04504(19) 0.08153(18) 0.0379(9) Uani 1 1 d . . .
C40 C 1.3375(4) -0.1335(2) 0.4106(2) 0.0512(11) Uani 1 1 d . . .
H40 H 1.4143 -0.1341 0.4270 0.061 Uiso 1 1 calc R . .
C106 C 1.4866(4) 0.34027(19) -0.1785(2) 0.0471(11) Uani 1 1 d . . .
C16 C 0.7551(3) 0.52713(19) 0.47367(18) 0.0410(10) Uani 1 1 d . . .
H16A H 0.6689 0.5215 0.4733 0.049 Uiso 1 1 calc R . .
H16B H 0.7727 0.5734 0.4606 0.049 Uiso 1 1 calc R . .
C64 C 0.6080(4) -0.1321(2) 0.1388(2) 0.0546(12) Uani 1 1 d . . .
H64 H 0.5309 -0.1326 0.1551 0.066 Uiso 1 1 calc R . .
C42 C 1.3002(3) -0.01737(18) 0.45992(18) 0.0391(10) Uani 1 1 d . . .
H42 H 1.3877 -0.0146 0.4605 0.047 Uiso 1 1 calc R . .
C70 C 0.7551(3) -0.0268(2) -0.02630(19) 0.0448(10) Uani 1 1 d . . .
H70A H 0.7724 -0.0731 -0.0394 0.054 Uiso 1 1 calc R . .
H70B H 0.6690 -0.0210 -0.0267 0.054 Uiso 1 1 calc R . .
C10 C 0.6080(4) 0.6318(2) 0.6391(2) 0.0510(12) Uani 1 1 d . . .
H10 H 0.5312 0.6320 0.6559 0.061 Uiso 1 1 calc R . .
C13 C 0.8373(4) 0.6329(2) 0.5895(2) 0.0513(11) Uani 1 1 d . . .
H13 H 0.9143 0.6330 0.5730 0.062 Uiso 1 1 calc R . .
C62 C 0.5773(3) -0.01388(19) 0.09811(19) 0.0437(10) Uani 1 1 d . . .
H62 H 0.4951 -0.0156 0.1043 0.052 Uiso 1 1 calc R . .
C104 C 1.4410(3) 0.3928(2) -0.0813(2) 0.0461(11) Uani 1 1 d . . .
H104 H 1.4624 0.4038 -0.0406 0.055 Uiso 1 1 calc R . .
C71 C 0.8095(3) 0.0215(2) -0.07214(19) 0.0422(10) Uani 1 1 d . . .
C15 C 0.8000(3) 0.51715(18) 0.54033(18) 0.0388(10) Uani 1 1 d . . .
H15 H 0.8874 0.5144 0.5394 0.047 Uiso 1 1 calc R . .
C89 C 1.1086(4) 0.6328(2) -0.1389(2) 0.0532(12) Uani 1 1 d . . .
H89 H 1.0316 0.6335 -0.1551 0.064 Uiso 1 1 calc R . .
C27 C 0.9405(3) 0.39335(19) 0.5811(2) 0.0474(11) Uani 1 1 d . . .
H27 H 0.9625 0.4044 0.5404 0.057 Uiso 1 1 calc R . .
C8 C 0.5779(3) 0.51395(19) 0.59839(18) 0.0411(10) Uani 1 1 d . . .
H8 H 0.4958 0.5156 0.6050 0.049 Uiso 1 1 calc R . .
C52 C 1.3766(4) 0.1423(2) 0.2989(2) 0.0492(11) Uani 1 1 d . . .
H52 H 1.3547 0.1552 0.2587 0.059 Uiso 1 1 calc R . .
C14 C 0.7638(3) 0.57705(18) 0.58084(17) 0.0356(9) Uani 1 1 d . . .
C90 C 1.1486(3) 0.57526(19) -0.10581(18) 0.0397(10) Uani 1 1 d . . .
C43 C 1.2553(3) -0.0269(2) 0.52610(19) 0.0424(10) Uani 1 1 d . . .
H43A H 1.1692 -0.0208 0.5266 0.051 Uiso 1 1 calc R . .
H43B H 1.2720 -0.0733 0.5392 0.051 Uiso 1 1 calc R . .
C9 C 0.6477(3) 0.57511(19) 0.60624(18) 0.0417(10) Uani 1 1 d . . .
C25 C 0.9866(3) 0.3400(2) 0.6779(2) 0.0474(11) Uani 1 1 d . . .
C23 C 0.7977(3) 0.39425(19) 0.66385(19) 0.0427(10) Uani 1 1 d . . .
H23 H 0.7228 0.4062 0.6793 0.051 Uiso 1 1 calc R . .
C85 C 1.2632(3) 0.57692(18) -0.08066(18) 0.0377(9) Uani 1 1 d . . .
C37 C 1.1080(4) -0.1327(2) 0.3609(2) 0.0522(11) Uani 1 1 d . . .
H37 H 1.0311 -0.1331 0.3446 0.063 Uiso 1 1 calc R . .
C39 C 1.2956(4) -0.1888(2) 0.3770(3) 0.0609(13) Uani 1 1 d . . .
H39 H 1.3444 -0.2266 0.3707 0.073 Uiso 1 1 calc R . .
C75 C 0.9882(3) 0.16053(19) 0.1781(2) 0.0477(11) Uani 1 1 d . . .
C35 C 1.0777(3) -0.01351(19) 0.40182(19) 0.0417(10) Uani 1 1 d . . .
H35 H 0.9956 -0.0152 0.3953 0.050 Uiso 1 1 calc R . .
C108 C 1.2987(3) 0.39453(19) -0.16380(18) 0.0406(10) Uani 1 1 d . . .
H108 H 1.2241 0.4066 -0.1793 0.049 Uiso 1 1 calc R . .
C41 C 1.2635(3) -0.07653(18) 0.41976(18) 0.0376(10) Uani 1 1 d . . .
C36 C 1.1490(3) -0.0754(2) 0.3939(2) 0.0415(10) Uani 1 1 d . . .
C51 C 1.2983(3) 0.10558(18) 0.33596(18) 0.0390(9) Uani 1 1 d . . .
H51 H 1.2237 0.0934 0.3205 0.047 Uiso 1 1 calc R . .
C12 C 0.7960(4) 0.6891(2) 0.6231(2) 0.0641(13) Uani 1 1 d . . .
H12 H 0.8449 0.7269 0.6292 0.077 Uiso 1 1 calc R . .
C18 C 0.7909(3) 0.4394(2) 0.31874(19) 0.0457(10) Uani 1 1 d . . .
C54 C 1.5200(3) 0.1435(2) 0.3819(2) 0.0524(12) Uani 1 1 d . . .
H54 H 1.5940 0.1569 0.3974 0.063 Uiso 1 1 calc R . .
C68 C 0.7636(3) -0.07713(18) 0.08043(18) 0.0377(9) Uani 1 1 d . . .
C53 C 1.4869(3) 0.15972(19) 0.3218(2) 0.0489(12) Uani 1 1 d . . .
C91 C 1.0775(3) 0.51408(19) -0.09799(18) 0.0395(9) Uani 1 1 d . . .
H91 H 0.9953 0.5159 -0.1043 0.047 Uiso 1 1 calc R . .
C24 C 0.8761(4) 0.3578(2) 0.7013(2) 0.0487(11) Uani 1 1 d . . .
H24 H 0.8543 0.3455 0.7417 0.058 Uiso 1 1 calc R . .
C82 C 1.3107(3) 0.4790(2) 0.07233(18) 0.0416(10) Uani 1 1 d . . .
C63 C 0.6487(3) -0.07537(19) 0.10647(19) 0.0415(10) Uani 1 1 d . . .
C45 C 1.2910(3) 0.0606(2) 0.6807(2) 0.0466(11) Uani 1 1 d . . .
C99 C 1.2904(3) 0.4398(2) 0.18066(19) 0.0460(11) Uani 1 1 d . . .
C60 C 0.5604(3) 0.10979(19) 0.0732(2) 0.0432(10) Uani 1 1 d . . .
C33 C 1.0610(3) 0.11016(19) 0.4265(2) 0.0438(11) Uani 1 1 d . . .
C49 C 1.4407(3) 0.1070(2) 0.4189(2) 0.0485(11) Uani 1 1 d . . .
H49 H 1.4619 0.0959 0.4595 0.058 Uiso 1 1 calc R . .
C107 C 1.3768(3) 0.35802(19) -0.2014(2) 0.0477(11) Uani 1 1 d . . .
H107 H 1.3549 0.3457 -0.2417 0.057 Uiso 1 1 calc R . .
C77 C 0.9406(3) 0.1063(2) 0.0812(2) 0.0445(10) Uani 1 1 d . . .
H77 H 0.9630 0.0946 0.0407 0.053 Uiso 1 1 calc R . .
C32 C 0.9680(3) 0.1278(2) 0.3870(3) 0.0613(14) Uani 1 1 d . . .
H32 H 0.9523 0.1011 0.3521 0.074 Uiso 1 1 calc R . .
C66 C 0.7959(4) -0.1889(2) 0.1229(2) 0.0618(13) Uani 1 1 d . . .
H66 H 0.8454 -0.2264 0.1290 0.074 Uiso 1 1 calc R . .
C44 C 1.3096(3) 0.0210(2) 0.57184(19) 0.0427(10) Uani 1 1 d . . .
C6 C 0.5613(3) 0.3902(2) 0.5733(2) 0.0459(11) Uani 1 1 d . . .
C26 C 1.0192(3) 0.3569(2) 0.6189(2) 0.0512(12) Uani 1 1 d . . .
H26 H 1.0940 0.3443 0.6037 0.061 Uiso 1 1 calc R . .
C94 C 0.9679(4) 0.3726(2) -0.1130(3) 0.0595(13) Uani 1 1 d . . .
H94 H 0.9518 0.3997 -0.1476 0.071 Uiso 1 1 calc R . .
C74 C 0.8762(4) 0.1420(2) 0.2011(2) 0.0511(12) Uani 1 1 d . . .
H74 H 0.8539 0.1541 0.2414 0.061 Uiso 1 1 calc R . .
C93 C 1.0598(3) 0.38972(19) -0.0738(2) 0.0448(11) Uani 1 1 d . . .
C88 C 1.1819(4) 0.6875(2) -0.1473(2) 0.0637(14) Uani 1 1 d . . .
H88 H 1.1548 0.7248 -0.1701 0.076 Uiso 1 1 calc R . .
C78 C 0.7914(3) 0.0606(2) -0.18111(19) 0.0466(11) Uani 1 1 d . . .
C47 C 1.1916(4) 0.0496(3) 0.7284(2) 0.0682(14) Uani 1 1 d . . .
H47A H 1.1194 0.0705 0.7137 0.102 Uiso 1 1 calc R . .
H47B H 1.2142 0.0698 0.7675 0.102 Uiso 1 1 calc R . .
H47C H 1.1787 0.0016 0.7342 0.102 Uiso 1 1 calc R . .
C5 C 0.4677(3) 0.3726(2) 0.6135(3) 0.0589(13) Uani 1 1 d . . .
H5 H 0.4513 0.3994 0.6483 0.071 Uiso 1 1 calc R . .
C105 C 1.5192(3) 0.3568(2) -0.1187(2) 0.0538(13) Uani 1 1 d . . .
H105 H 1.5935 0.3437 -0.1034 0.065 Uiso 1 1 calc R . .
C87 C 1.2945(4) 0.6885(2) -0.1230(3) 0.0656(14) Uani 1 1 d . . .
H87 H 1.3430 0.7265 -0.1289 0.079 Uiso 1 1 calc R . .
C76 C 1.0189(4) 0.1428(2) 0.1183(2) 0.0541(12) Uani 1 1 d . . .
H76 H 1.0932 0.1555 0.1025 0.065 Uiso 1 1 calc R . .
C73 C 0.7989(3) 0.10583(19) 0.1641(2) 0.0412(10) Uani 1 1 d . . .
H73 H 0.7245 0.0936 0.1800 0.049 Uiso 1 1 calc R . .
C38 C 1.1817(5) -0.1880(2) 0.3527(3) 0.0678(14) Uani 1 1 d . . .
H38 H 1.1543 -0.2255 0.3304 0.081 Uiso 1 1 calc R . .
C81 C 0.6927(4) 0.0494(3) -0.2278(2) 0.0691(14) Uani 1 1 d . . .
H81A H 0.6206 0.0705 -0.2130 0.104 Uiso 1 1 calc R . .
H81B H 0.6796 0.0014 -0.2331 0.104 Uiso 1 1 calc R . .
H81C H 0.7151 0.0692 -0.2671 0.104 Uiso 1 1 calc R . .
C55 C 0.4685(4) 0.1278(2) 0.1138(2) 0.0604(13) Uani 1 1 d . . .
H55 H 0.4529 0.1015 0.1491 0.072 Uiso 1 1 calc R . .
C102 C 1.1923(4) 0.4510(3) 0.2283(2) 0.0694(15) Uani 1 1 d . . .
H10A H 1.1198 0.4300 0.2140 0.104 Uiso 1 1 calc R . .
H10B H 1.1795 0.4990 0.2338 0.104 Uiso 1 1 calc R . .
H10C H 1.2153 0.4310 0.2674 0.104 Uiso 1 1 calc R . .
C11 C 0.6813(5) 0.6878(2) 0.6470(2) 0.0681(15) Uani 1 1 d . . .
H11 H 0.6529 0.7254 0.6690 0.082 Uiso 1 1 calc R . .
C46 C 1.4044(4) 0.0279(3) 0.7027(3) 0.0834(18) Uani 1 1 d . . .
H46A H 1.3906 -0.0197 0.7102 0.125 Uiso 1 1 calc R . .
H46B H 1.4302 0.0494 0.7406 0.125 Uiso 1 1 calc R . .
H46C H 1.4651 0.0330 0.6713 0.125 Uiso 1 1 calc R . .
C30 C 0.9203(5) 0.2237(3) 0.4494(3) 0.085(2) Uani 1 1 d . . .
H30 H 0.8726 0.2616 0.4575 0.103 Uiso 1 1 calc R . .
C59 C 0.5843(5) 0.1514(2) 0.0226(2) 0.0693(15) Uani 1 1 d . . .
H59 H 0.6482 0.1414 -0.0037 0.083 Uiso 1 1 calc R . .
C19 C 0.6923(4) 0.4513(3) 0.2724(2) 0.0661(14) Uani 1 1 d . . .
H19A H 0.6850 0.4992 0.2643 0.099 Uiso 1 1 calc R . .
H19B H 0.6183 0.4343 0.2891 0.099 Uiso 1 1 calc R . .
H19C H 0.7107 0.4278 0.2342 0.099 Uiso 1 1 calc R . .
C98 C 1.0836(5) 0.3490(2) -0.0228(3) 0.0695(14) Uani 1 1 d . . .
H98 H 1.1471 0.3595 0.0035 0.083 Uiso 1 1 calc R . .
C28 C 1.0842(5) 0.1514(2) 0.4775(2) 0.0672(14) Uani 1 1 d . . .
H28 H 1.1475 0.1411 0.5039 0.081 Uiso 1 1 calc R . .
C65 C 0.6822(4) -0.1886(2) 0.1471(2) 0.0648(14) Uani 1 1 d . . .
H65 H 0.6545 -0.2263 0.1692 0.078 Uiso 1 1 calc R . .
C1 C 0.5838(5) 0.3490(2) 0.5231(3) 0.0690(14) Uani 1 1 d . . .
H1 H 0.6478 0.3591 0.4968 0.083 Uiso 1 1 calc R . .
C3 C 0.4198(6) 0.2761(3) 0.5508(4) 0.089(2) Uani 1 1 d . . .
H3 H 0.3716 0.2384 0.5430 0.107 Uiso 1 1 calc R . .
C100 C 1.3040(6) 0.3642(3) 0.1669(3) 0.088(2) Uani 1 1 d . . .
H10D H 1.2291 0.3462 0.1525 0.133 Uiso 1 1 calc R . .
H10E H 1.3276 0.3407 0.2041 0.133 Uiso 1 1 calc R . .
H10F H 1.3638 0.3579 0.1352 0.133 Uiso 1 1 calc R . .
C95 C 0.8991(5) 0.3156(3) -0.1015(3) 0.0807(17) Uani 1 1 d . . .
H95 H 0.8379 0.3038 -0.1287 0.097 Uiso 1 1 calc R . .
C96 C 0.9209(6) 0.2767(3) -0.0506(4) 0.093(2) Uani 1 1 d . . .
H96 H 0.8731 0.2389 -0.0425 0.112 Uiso 1 1 calc R . .
C4 C 0.3994(5) 0.3153(3) 0.6015(4) 0.086(2) Uani 1 1 d . . .
H4 H 0.3382 0.3035 0.6289 0.103 Uiso 1 1 calc R . .
C79 C 0.8046(6) 0.1354(3) -0.1676(3) 0.0869(18) Uani 1 1 d . . .
H79A H 0.8676 0.1420 -0.1379 0.130 Uiso 1 1 calc R . .
H79B H 0.7310 0.1527 -0.1508 0.130 Uiso 1 1 calc R . .
H79C H 0.8236 0.1592 -0.2055 0.130 Uiso 1 1 calc R . .
C20 C 0.9055(4) 0.4725(3) 0.2981(2) 0.0811(17) Uani 1 1 d . . .
H20A H 0.9667 0.4635 0.3283 0.122 Uiso 1 1 calc R . .
H20B H 0.8938 0.5208 0.2944 0.122 Uiso 1 1 calc R . .
H20C H 0.9292 0.4542 0.2584 0.122 Uiso 1 1 calc R . .
C80 C 0.9056(4) 0.0284(3) -0.2018(2) 0.0843(19) Uani 1 1 d . . .
H80A H 0.9662 0.0363 -0.1710 0.126 Uiso 1 1 calc R . .
H80B H 0.9303 0.0481 -0.2408 0.126 Uiso 1 1 calc R . .
H80C H 0.8939 -0.0198 -0.2069 0.126 Uiso 1 1 calc R . .
C56 C 0.3997(4) 0.1855(3) 0.1013(3) 0.0828(18) Uani 1 1 d . . .
H56 H 0.3380 0.1973 0.1284 0.099 Uiso 1 1 calc R . .
C31 C 0.8984(4) 0.1848(3) 0.3990(3) 0.0793(19) Uani 1 1 d . . .
H31 H 0.8364 0.1962 0.3721 0.095 Uiso 1 1 calc R . .
C57 C 0.4214(5) 0.2245(3) 0.0505(3) 0.0876(19) Uani 1 1 d . . .
H57 H 0.3740 0.2625 0.0424 0.105 Uiso 1 1 calc R . .
C21 C 0.8040(6) 0.3644(3) 0.3325(3) 0.0900(19) Uani 1 1 d . . .
H21A H 0.8673 0.3578 0.3620 0.135 Uiso 1 1 calc R . .
H21B H 0.8224 0.3404 0.2946 0.135 Uiso 1 1 calc R . .
H21C H 0.7305 0.3473 0.3497 0.135 Uiso 1 1 calc R . .
C48 C 1.3030(6) 0.1357(3) 0.6671(3) 0.0842(18) Uani 1 1 d . . .
H48A H 1.2276 0.1532 0.6532 0.126 Uiso 1 1 calc R . .
H48B H 1.3621 0.1424 0.6351 0.126 Uiso 1 1 calc R . .
H48C H 1.3271 0.1592 0.7043 0.126 Uiso 1 1 calc R . .
C2 C 0.5125(6) 0.2921(3) 0.5106(3) 0.0931(19) Uani 1 1 d . . .
H2 H 0.5272 0.2653 0.4756 0.112 Uiso 1 1 calc R . .
C101 C 1.4050(4) 0.4726(3) 0.2028(3) 0.0846(19) Uani 1 1 d . . .
H10G H 1.3916 0.5202 0.2103 0.127 Uiso 1 1 calc R . .
H10H H 1.4657 0.4673 0.1714 0.127 Uiso 1 1 calc R . .
H10I H 1.4306 0.4510 0.2407 0.127 Uiso 1 1 calc R . .
C58 C 0.5135(6) 0.2080(3) 0.0109(3) 0.0909(19) Uani 1 1 d . . .
H58 H 0.5286 0.2348 -0.0241 0.109 Uiso 1 1 calc R . .
C29 C 1.0136(6) 0.2076(3) 0.4893(3) 0.090(2) Uani 1 1 d . . .
H29 H 1.0285 0.2348 0.5240 0.108 Uiso 1 1 calc R . .
C97 C 1.0126(7) 0.2926(3) -0.0110(3) 0.091(2) Uani 1 1 d . . .
H97 H 1.0271 0.2655 0.0238 0.109 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
Cl4 C106 1.749(4) . ?
Cl2 C53 1.750(4) . ?
Cl1 C25 1.757(4) . ?
Cl3 C75 1.738(5) . ?
O8 C82 1.338(4) . ?
O8 C99 1.472(4) . ?
O2 C17 1.325(5) . ?
O2 C18 1.489(5) . ?
O4 C44 1.343(4) . ?
O4 C45 1.477(5) . ?
N2 C50 1.425(4) . ?
N2 C34 1.422(5) . ?
N2 C42 1.481(4) . ?
N1 C22 1.417(4) . ?
N1 C7 1.424(4) . ?
N1 C15 1.480(4) . ?
N4 C103 1.433(4) . ?
N4 C92 1.424(5) . ?
N4 C84 1.477(5) . ?
O1 C17 1.202(4) . ?
O6 C71 1.337(5) . ?
O6 C78 1.486(4) . ?
N3 C72 1.418(5) . ?
N3 C61 1.414(4) . ?
N3 C69 1.477(4) . ?
O7 C82 1.194(4) . ?
O5 C71 1.201(5) . ?
O3 C44 1.206(5) . ?
C69 C68 1.515(5) . ?
C69 C70 1.524(6) . ?
C69 H69 0.9800 . ?
C103 C108 1.365(6) . ?
C103 C104 1.408(5) . ?
C7 C8 1.342(5) . ?
C7 C6 1.480(6) . ?
C22 C23 1.385(5) . ?
C22 C27 1.388(5) . ?
C34 C35 1.339(6) . ?
C34 C33 1.486(5) . ?
C83 C82 1.496(5) . ?
C83 C84 1.508(5) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C92 C91 1.342(5) . ?
C92 C93 1.501(5) . ?
C72 C73 1.390(6) . ?
C72 C77 1.387(5) . ?
C84 C85 1.521(5) . ?
C84 H84 0.9800 . ?
C86 C85 1.387(5) . ?
C86 C87 1.389(6) . ?
C86 H86 0.9300 . ?
C50 C51 1.390(6) . ?
C50 C49 1.388(6) . ?
C17 C16 1.507(5) . ?
C67 C68 1.377(5) . ?
C67 C66 1.391(6) . ?
C67 H67 0.9300 . ?
C61 C62 1.339(5) . ?
C61 C60 1.495(5) . ?
C40 C39 1.383(7) . ?
C40 C41 1.404(5) . ?
C40 H40 0.9300 . ?
C106 C105 1.373(7) . ?
C106 C107 1.369(6) . ?
C16 C15 1.528(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C64 C63 1.387(5) . ?
C64 C65 1.395(6) . ?
C64 H64 0.9300 . ?
C42 C41 1.502(6) . ?
C42 C43 1.515(5) . ?
C42 H42 0.9800 . ?
C70 C71 1.492(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C10 C11 1.382(7) . ?
C10 C9 1.387(5) . ?
C10 H10 0.9300 . ?
C13 C14 1.381(6) . ?
C13 C12 1.395(6) . ?
C13 H13 0.9300 . ?
C62 C63 1.457(5) . ?
C62 H62 0.9300 . ?
C104 C105 1.379(5) . ?
C104 H104 0.9300 . ?
C15 C14 1.515(5) . ?
C15 H15 0.9800 . ?
C89 C88 1.361(6) . ?
C89 C90 1.406(5) . ?
C89 H89 0.9300 . ?
C27 C26 1.396(5) . ?
C27 H27 0.9300 . ?
C8 C9 1.440(6) . ?
C8 H8 0.9300 . ?
C52 C51 1.383(5) . ?
C52 C53 1.373(6) . ?
C52 H52 0.9300 . ?
C14 C9 1.408(5) . ?
C90 C85 1.392(5) . ?
C90 C91 1.449(5) . ?
C43 C44 1.488(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C25 C26 1.354(6) . ?
C25 C24 1.378(5) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9300 . ?
C37 C36 1.404(6) . ?
C37 C38 1.373(6) . ?
C37 H37 0.9300 . ?
C39 C38 1.377(7) . ?
C39 H39 0.9300 . ?
C75 C76 1.370(6) . ?
C75 C74 1.393(6) . ?
C35 C36 1.462(5) . ?
C35 H35 0.9300 . ?
C108 C107 1.386(5) . ?
C108 H108 0.9300 . ?
C41 C36 1.398(5) . ?
C51 H51 0.9300 . ?
C12 C11 1.380(6) . ?
C12 H12 0.9300 . ?
C18 C19 1.504(6) . ?
C18 C21 1.507(6) . ?
C18 C20 1.502(6) . ?
C54 C53 1.377(7) . ?
C54 C49 1.387(5) . ?
C54 H54 0.9300 . ?
C68 C63 1.400(5) . ?
C91 H91 0.9300 . ?
C24 H24 0.9300 . ?
C45 C46 1.498(6) . ?
C45 C48 1.505(6) . ?
C45 C47 1.523(5) . ?
C99 C101 1.512(7) . ?
C99 C100 1.518(6) . ?
C99 C102 1.513(5) . ?
C60 C59 1.381(6) . ?
C60 C55 1.391(6) . ?
C33 C28 1.385(7) . ?
C33 C32 1.387(6) . ?
C49 H49 0.9300 . ?
C107 H107 0.9300 . ?
C77 C76 1.386(6) . ?
C77 H77 0.9300 . ?
C32 C31 1.387(6) . ?
C32 H32 0.9300 . ?
C66 C65 1.372(6) . ?
C66 H66 0.9300 . ?
C6 C1 1.368(7) . ?
C6 C5 1.397(5) . ?
C26 H26 0.9300 . ?
C94 C93 1.372(6) . ?
C94 C95 1.378(7) . ?
C94 H94 0.9300 . ?
C74 C73 1.372(6) . ?
C74 H74 0.9300 . ?
C93 C98 1.378(6) . ?
C88 C87 1.366(7) . ?
C88 H88 0.9300 . ?
C78 C81 1.509(7) . ?
C78 C80 1.491(5) . ?
C78 C79 1.501(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C5 C4 1.384(8) . ?
C5 H5 0.9300 . ?
C105 H105 0.9300 . ?
C87 H87 0.9300 . ?
C76 H76 0.9300 . ?
C73 H73 0.9300 . ?
C38 H38 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9300 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C30 C31 1.346(9) . ?
C30 C29 1.388(9) . ?
C30 H30 0.9300 . ?
C59 C58 1.386(6) . ?
C59 H59 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C98 C97 1.385(7) . ?
C98 H98 0.9300 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9300 . ?
C65 H65 0.9300 . ?
C1 C2 1.398(8) . ?
C1 H1 0.9300 . ?
C3 C4 1.348(9) . ?
C3 C2 1.382(9) . ?
C3 H3 0.9300 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C95 C96 1.352(9) . ?
C95 H95 0.9300 . ?
C96 C97 1.369(9) . ?
C96 H96 0.9300 . ?
C4 H4 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C56 C57 1.352(8) . ?
C56 H56 0.9300 . ?
C31 H31 0.9300 . ?
C57 C58 1.373(8) . ?
C57 H57 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C2 H2 0.9300 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C58 H58 0.9300 . ?
C29 H29 0.9300 . ?
C97 H97 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
C82 O8 C99 121.7(3) . . ?
C17 O2 C18 121.8(3) . . ?
C44 O4 C45 122.0(3) . . ?
C50 N2 C34 117.9(3) . . ?
C50 N2 C42 116.9(3) . . ?
C34 N2 C42 115.2(3) . . ?
C22 N1 C7 118.1(3) . . ?
C22 N1 C15 117.2(3) . . ?
C7 N1 C15 114.4(2) . . ?
C103 N4 C92 116.6(3) . . ?
C103 N4 C84 117.7(3) . . ?
C92 N4 C84 115.2(3) . . ?
C71 O6 C78 121.7(3) . . ?
C72 N3 C61 118.3(3) . . ?
C72 N3 C69 117.3(3) . . ?
C61 N3 C69 114.4(3) . . ?
N3 C69 C68 110.9(3) . . ?
N3 C69 C70 109.5(3) . . ?
C68 C69 C70 110.3(3) . . ?
N3 C69 H69 108.7 . . ?
C68 C69 H69 108.7 . . ?
C70 C69 H69 108.7 . . ?
C108 C103 C104 118.4(3) . . ?
C108 C103 N4 122.8(3) . . ?
C104 C103 N4 118.8(4) . . ?
C8 C7 N1 119.9(3) . . ?
C8 C7 C6 123.9(3) . . ?
N1 C7 C6 116.0(3) . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 N1 121.7(3) . . ?
C27 C22 N1 119.8(3) . . ?
C35 C34 N2 119.8(3) . . ?
C35 C34 C33 123.4(3) . . ?
N2 C34 C33 116.6(4) . . ?
C82 C83 C84 113.8(3) . . ?
C82 C83 H83A 108.8 . . ?
C84 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
C84 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C91 C92 N4 120.1(3) . . ?
C91 C92 C93 123.0(3) . . ?
N4 C92 C93 116.6(3) . . ?
C73 C72 N3 122.1(3) . . ?
C73 C72 C77 117.8(4) . . ?
N3 C72 C77 120.0(4) . . ?
N4 C84 C85 109.8(3) . . ?
N4 C84 C83 109.4(3) . . ?
C85 C84 C83 110.8(3) . . ?
N4 C84 H84 108.9 . . ?
C85 C84 H84 108.9 . . ?
C83 C84 H84 108.9 . . ?
C85 C86 C87 119.0(4) . . ?
C85 C86 H86 120.5 . . ?
C87 C86 H86 120.5 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 N2 121.3(4) . . ?
C49 C50 N2 120.1(4) . . ?
O1 C17 O2 125.1(4) . . ?
O1 C17 C16 123.5(4) . . ?
O2 C17 C16 111.3(3) . . ?
C68 C67 C66 120.2(4) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C62 C61 N3 120.7(3) . . ?
C62 C61 C60 122.8(3) . . ?
N3 C61 C60 116.3(3) . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C105 C106 C107 121.1(4) . . ?
C105 C106 Cl4 119.2(3) . . ?
C107 C106 Cl4 119.6(4) . . ?
C17 C16 C15 113.6(3) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C63 C64 C65 120.4(4) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
N2 C42 C41 110.3(3) . . ?
N2 C42 C43 109.3(3) . . ?
C41 C42 C43 110.6(3) . . ?
N2 C42 H42 108.9 . . ?
C41 C42 H42 108.9 . . ?
C43 C42 H42 108.9 . . ?
C71 C70 C69 113.7(3) . . ?
C71 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
O5 C71 O6 124.3(3) . . ?
O5 C71 C70 124.0(4) . . ?
O6 C71 C70 111.5(3) . . ?
N1 C15 C14 111.0(3) . . ?
N1 C15 C16 109.5(3) . . ?
C14 C15 C16 110.4(3) . . ?
N1 C15 H15 108.6 . . ?
C14 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C88 C89 C90 120.4(4) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C22 C27 C26 120.3(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C51 C52 C53 119.4(4) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 C15 122.2(3) . . ?
C9 C14 C15 116.5(3) . . ?
C85 C90 C89 118.1(4) . . ?
C85 C90 C91 118.7(3) . . ?
C89 C90 C91 123.1(4) . . ?
C44 C43 C42 113.9(3) . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C10 C9 C14 117.9(4) . . ?
C10 C9 C8 123.6(3) . . ?
C14 C9 C8 118.5(3) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 Cl1 119.7(3) . . ?
C24 C25 Cl1 119.2(3) . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C90 C85 C86 121.0(3) . . ?
C90 C85 C84 117.3(3) . . ?
C86 C85 C84 121.5(4) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C76 C75 C74 119.2(5) . . ?
C76 C75 Cl3 121.0(3) . . ?
C74 C75 Cl3 119.8(4) . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C103 C108 C107 121.4(3) . . ?
C103 C108 H108 119.3 . . ?
C107 C108 H108 119.3 . . ?
C36 C41 C40 119.8(4) . . ?
C36 C41 C42 117.9(3) . . ?
C40 C41 C42 122.2(4) . . ?
C37 C36 C41 119.2(4) . . ?
C37 C36 C35 122.9(4) . . ?
C41 C36 C35 117.8(4) . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
O2 C18 C19 102.7(3) . . ?
O2 C18 C21 109.8(4) . . ?
C19 C18 C21 110.6(4) . . ?
O2 C18 C20 108.5(4) . . ?
C19 C18 C20 111.5(4) . . ?
C21 C18 C20 113.3(4) . . ?
C53 C54 C49 118.6(4) . . ?
C53 C54 H54 120.7 . . ?
C49 C54 H54 120.7 . . ?
C67 C68 C63 120.7(3) . . ?
C67 C68 C69 122.4(3) . . ?
C63 C68 C69 116.8(3) . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 Cl2 119.1(3) . . ?
C52 C53 Cl2 119.3(4) . . ?
C92 C91 C90 120.7(3) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O7 C82 O8 124.3(3) . . ?
O7 C82 C83 124.3(3) . . ?
O8 C82 C83 111.4(3) . . ?
C64 C63 C68 118.6(3) . . ?
C64 C63 C62 123.1(3) . . ?
C68 C63 C62 118.3(3) . . ?
O4 C45 C46 109.7(4) . . ?
O4 C45 C48 110.1(4) . . ?
C46 C45 C48 113.9(5) . . ?
O4 C45 C47 103.0(3) . . ?
C46 C45 C47 110.2(4) . . ?
C48 C45 C47 109.4(4) . . ?
O8 C99 C101 109.6(3) . . ?
O8 C99 C100 110.1(4) . . ?
C101 C99 C100 113.0(4) . . ?
O8 C99 C102 103.5(3) . . ?
C101 C99 C102 109.9(4) . . ?
C100 C99 C102 110.3(4) . . ?
C59 C60 C55 118.8(4) . . ?
C59 C60 C61 119.8(3) . . ?
C55 C60 C61 121.3(4) . . ?
C28 C33 C32 118.6(4) . . ?
C28 C33 C34 119.6(4) . . ?
C32 C33 C34 121.6(4) . . ?
C50 C49 C54 121.1(4) . . ?
C50 C49 H49 119.4 . . ?
C54 C49 H49 119.4 . . ?
C106 C107 C108 119.2(4) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 H107 120.4 . . ?
C76 C77 C72 120.7(4) . . ?
C76 C77 H77 119.6 . . ?
C72 C77 H77 119.6 . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C67 C66 C65 119.7(4) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
O3 C44 O4 123.2(4) . . ?
O3 C44 C43 124.7(4) . . ?
O4 C44 C43 112.1(3) . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 120.5(4) . . ?
C5 C6 C7 121.0(4) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C93 C94 C95 120.5(5) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C73 C74 C75 119.9(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C94 C93 C98 119.4(4) . . ?
C94 C93 C92 121.6(4) . . ?
C98 C93 C92 118.8(4) . . ?
C87 C88 C89 121.0(4) . . ?
C87 C88 H88 119.5 . . ?
C89 C88 H88 119.5 . . ?
O6 C78 C81 102.7(3) . . ?
O6 C78 C80 109.3(3) . . ?
C81 C78 C80 111.7(4) . . ?
O6 C78 C79 110.0(4) . . ?
C81 C78 C79 110.0(4) . . ?
C80 C78 C79 112.7(4) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C106 C105 C104 119.5(4) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C88 C87 C86 120.4(4) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C75 C76 C77 120.7(4) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C74 C73 C72 121.6(4) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C60 C55 C56 119.5(5) . . ?
C60 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C99 C102 H10A 109.5 . . ?
C99 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C99 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.9 . . ?
C60 C59 C58 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C93 C98 C97 119.7(6) . . ?
C93 C98 H98 120.2 . . ?
C97 C98 H98 120.2 . . ?
C33 C28 C29 120.1(5) . . ?
C33 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C6 C1 C2 121.2(5) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C96 C95 C94 119.9(6) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 120.6(5) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C57 C56 C55 121.1(5) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C56 C57 C58 119.8(5) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C59 C58 C57 120.3(5) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C96 C97 C98 119.9(6) . . ?
C96 C97 H97 120.1 . . ?
C98 C97 H97 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.797
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.797
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.035
