# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_full
_database_code_depnum_ccdc_archive 'CCDC 1962739'
loop_
_audit_author_name
_audit_author_address
'Biping Xu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_full                
;
PROBLEM: Non-Solvent  Resd 3  C   Ueq(max)/Ueq(min) Range        7.3 Ratio
RESPONSE: Because there are some  disorder in the structure
;
_vrf_PLAT230_full                
;
PROBLEM: Hirshfeld Test Diff for    C97      --C98      .       14.7 s.u.
RESPONSE: Because there are some  disorder in the structure
;
# Added during the CSD deposition process: Thursday 31 October 2019 12:05 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H48 Cl N O'
_chemical_formula_sum            'C33 H48 Cl N O'
_chemical_formula_weight         510.17

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.5630(6)
_cell_length_b                   12.5988(7)
_cell_length_c                   25.0296(14)
_cell_angle_alpha                81.062(3)
_cell_angle_beta                 88.375(3)
_cell_angle_gamma                88.956(3)
_cell_volume                     2977.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.  
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74133
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.07
_reflns_number_total             20927
_reflns_number_gt                17177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0806P)²+0.2156P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_number_reflns         20927
_refine_ls_number_parameters     1312
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration unk

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
Cl1 Cl 0.83261(11) 1.00713(8) 0.17832(4) 0.0728(3) Uani 1 1 d . . .
Cl2 Cl 0.59026(12) 0.47002(8) 0.19664(4) 0.0737(3) Uani 1 1 d . . .
Cl3 Cl 0.41713(10) 0.82283(8) 0.74252(4) 0.0652(3) Uani 1 1 d . . .
Cl4 Cl 0.18418(14) 0.33834(11) 0.77195(5) 0.0892(4) Uani 1 1 d . . .
O1 O 0.6992(2) 0.56223(17) 0.45586(9) 0.0476(5) Uani 1 1 d . . .
O2 O 0.6629(3) -0.00661(17) 0.47049(10) 0.0580(6) Uani 1 1 d . . .
O3 O 0.3256(3) 0.49668(17) 0.47677(9) 0.0592(6) Uani 1 1 d . . .
O4 O 0.2958(2) 0.04232(17) 0.49967(10) 0.0535(6) Uani 1 1 d . . .
N1 N 0.8251(2) 0.70745(19) 0.38507(10) 0.0404(6) Uani 1 1 d . . .
H1A H 0.8175 0.6403 0.3799 0.048 Uiso 1 1 calc R . .
N2 N 0.6254(3) 0.1714(2) 0.40298(11) 0.0442(6) Uani 1 1 d . . .
H2A H 0.6440 0.1059 0.3965 0.053 Uiso 1 1 calc R . .
N3 N 0.3678(3) 0.6369(2) 0.54110(10) 0.0427(6) Uani 1 1 d . . .
H3 H 0.3455 0.5687 0.5488 0.051 Uiso 1 1 calc R . .
N4 N 0.1762(3) 0.15538(19) 0.56881(11) 0.0465(6) Uani 1 1 d . . .
H4 H 0.1822 0.0848 0.5751 0.056 Uiso 1 1 calc R . .
C1 C 0.8338(3) 0.9207(3) 0.23977(13) 0.0477(7) Uani 1 1 d . . .
C2 C 0.8153(3) 0.8123(3) 0.24075(13) 0.0493(8) Uani 1 1 d . . .
H2B H 0.8030 0.7848 0.2080 0.059 Uiso 1 1 calc R . .
C3 C 0.8148(3) 0.7441(3) 0.28890(12) 0.0425(7) Uani 1 1 d . . .
H3A H 0.8026 0.6694 0.2890 0.051 Uiso 1 1 calc R . .
C4 C 0.8318(3) 0.7818(2) 0.33802(11) 0.0354(6) Uani 1 1 d . . .
C5 C 0.8512(3) 0.8928(2) 0.33569(13) 0.0458(7) Uani 1 1 d . . .
H5A H 0.8643 0.9212 0.3682 0.055 Uiso 1 1 calc R . .
C6 C 0.8516(4) 0.9608(3) 0.28708(14) 0.0508(8) Uani 1 1 d . . .
H6A H 0.8641 1.0357 0.2862 0.061 Uiso 1 1 calc R . .
C7 C 0.8285(3) 0.7214(2) 0.43921(11) 0.0352(6) Uani 1 1 d . . .
C8 C 0.7516(3) 0.6354(2) 0.47468(11) 0.0352(6) Uani 1 1 d . . .
C9 C 0.7389(3) 0.6444(2) 0.53401(12) 0.0410(7) Uani 1 1 d . . .
H9A H 0.7224 0.5720 0.5548 0.049 Uiso 1 1 calc R . .
H9B H 0.6564 0.6901 0.5400 0.049 Uiso 1 1 calc R . .
C10 C 0.8681(3) 0.6917(2) 0.55588(11) 0.0331(6) Uani 1 1 d . . .
C11 C 0.8894(3) 0.8015(2) 0.52049(12) 0.0371(6) Uani 1 1 d . . .
H11L H 0.8043 0.8456 0.5268 0.044 Uiso 1 1 calc R . .
C12 C 0.8952(3) 0.7961(2) 0.46130(12) 0.0379(6) Uani 1 1 d . . .
H12Q H 0.9486 0.8480 0.4382 0.045 Uiso 1 1 calc R . .
C13 C 0.9929(3) 0.6145(2) 0.55159(13) 0.0470(7) Uani 1 1 d . . .
H13A H 1.0069 0.6036 0.5139 0.071 Uiso 1 1 calc R . .
H13B H 0.9738 0.5453 0.5743 0.071 Uiso 1 1 calc R . .
H13C H 1.0773 0.6452 0.5639 0.071 Uiso 1 1 calc R . .
C14 C 0.8408(3) 0.7121(2) 0.61474(11) 0.0347(6) Uani 1 1 d . . .
H14A H 0.7562 0.7602 0.6138 0.042 Uiso 1 1 calc R . .
C15 C 0.9610(3) 0.7748(2) 0.63519(11) 0.0345(6) Uani 1 1 d . . .
H15A H 1.0473 0.7284 0.6375 0.041 Uiso 1 1 calc R . .
C16 C 0.9917(3) 0.8782(2) 0.59672(13) 0.0467(7) Uani 1 1 d . . .
H16A H 0.9129 0.9295 0.5990 0.056 Uiso 1 1 calc R . .
H16B H 1.0767 0.9108 0.6086 0.056 Uiso 1 1 calc R . .
C17 C 1.0135(3) 0.8618(3) 0.53818(13) 0.0482(8) Uani 1 1 d . . .
H17A H 1.1009 0.8201 0.5343 0.058 Uiso 1 1 calc R . .
H17B H 1.0224 0.9324 0.5147 0.058 Uiso 1 1 calc R . .
C18 C 0.8053(4) 0.6117(3) 0.65529(12) 0.0517(8) Uani 1 1 d . . .
H18A H 0.8847 0.5600 0.6562 0.062 Uiso 1 1 calc R . .
H18B H 0.7227 0.5773 0.6427 0.062 Uiso 1 1 calc R . .
C19 C 0.7743(4) 0.6352(3) 0.71264(13) 0.0540(8) Uani 1 1 d . . .
H19A H 0.7577 0.5668 0.7372 0.065 Uiso 1 1 calc R . .
H19B H 0.6881 0.6799 0.7128 0.065 Uiso 1 1 calc R . .
C20 C 0.8953(3) 0.6939(2) 0.73364(12) 0.0404(7) Uani 1 1 d . . .
C21 C 0.9201(3) 0.7962(2) 0.69199(12) 0.0365(6) Uani 1 1 d . . .
H21A H 0.8283 0.8357 0.6887 0.044 Uiso 1 1 calc R . .
C22 C 1.0272(4) 0.6218(3) 0.74118(14) 0.0567(9) Uani 1 1 d . . .
H22A H 1.0467 0.5904 0.7083 0.085 Uiso 1 1 calc R . .
H22B H 1.0119 0.5642 0.7718 0.085 Uiso 1 1 calc R . .
H22C H 1.1070 0.6649 0.7483 0.085 Uiso 1 1 calc R . .
C23 C 0.8628(3) 0.7444(2) 0.78526(12) 0.0421(7) Uani 1 1 d . . .
H23A H 0.7682 0.7793 0.7810 0.050 Uiso 1 1 calc R . .
C24 C 0.9720(4) 0.8363(3) 0.78093(13) 0.0486(8) Uani 1 1 d . . .
H24A H 0.9297 0.9003 0.7939 0.058 Uiso 1 1 calc R . .
H24B H 1.0541 0.8123 0.8031 0.058 Uiso 1 1 calc R . .
C25 C 1.0163(4) 0.8635(3) 0.72034(13) 0.0488(8) Uani 1 1 d . . .
H25A H 1.0029 0.9410 0.7069 0.059 Uiso 1 1 calc R . .
H25B H 1.1156 0.8436 0.7146 0.059 Uiso 1 1 calc R . .
C26 C 0.7619(6) 0.5803(4) 0.84493(17) 0.0944(16) Uani 1 1 d . . .
H26A H 0.7656 0.5375 0.8811 0.142 Uiso 1 1 calc R . .
H26B H 0.7885 0.5350 0.8177 0.142 Uiso 1 1 calc R . .
H26C H 0.6667 0.6085 0.8385 0.142 Uiso 1 1 calc R . .
C27 C 0.8627(4) 0.6732(3) 0.84107(13) 0.0555(8) Uani 1 1 d . . .
H27A H 0.9591 0.6421 0.8468 0.067 Uiso 1 1 calc R . .
C28 C 0.8297(4) 0.7402(3) 0.88597(13) 0.0583(9) Uani 1 1 d . . .
H28A H 0.8900 0.8042 0.8801 0.070 Uiso 1 1 calc R . .
H28B H 0.7314 0.7660 0.8826 0.070 Uiso 1 1 calc R . .
C29 C 0.8490(5) 0.6834(4) 0.94275(15) 0.0732(11) Uani 1 1 d . . .
H29A H 0.7795 0.6253 0.9505 0.088 Uiso 1 1 calc R . .
H29B H 0.9432 0.6493 0.9450 0.088 Uiso 1 1 calc R . .
C30 C 0.8339(5) 0.7543(4) 0.98548(16) 0.0815(13) Uani 1 1 d . . .
H30A H 0.7391 0.7873 0.9833 0.098 Uiso 1 1 calc R . .
H30B H 0.9019 0.8132 0.9769 0.098 Uiso 1 1 calc R . .
C31 C 0.8552(6) 0.7009(5) 1.04304(17) 0.1027(19) Uani 1 1 d . . .
H31A H 0.9460 0.6601 1.0440 0.123 Uiso 1 1 calc R . .
C32 C 0.7432(8) 0.6237(7) 1.0622(2) 0.156(3) Uani 1 1 d . . .
H32A H 0.7604 0.5908 1.0995 0.234 Uiso 1 1 calc R . .
H32B H 0.7425 0.5677 1.0390 0.234 Uiso 1 1 calc R . .
H32C H 0.6526 0.6615 1.0606 0.234 Uiso 1 1 calc R . .
C33 C 0.8648(9) 0.7831(8) 1.0803(2) 0.175(4) Uani 1 1 d . . .
H33A H 0.8783 0.7466 1.1174 0.263 Uiso 1 1 calc R . .
H33B H 0.7782 0.8261 1.0790 0.263 Uiso 1 1 calc R . .
H33C H 0.9441 0.8302 1.0689 0.263 Uiso 1 1 calc R . .
C34 C 0.6018(3) 0.3845(3) 0.25830(13) 0.0496(8) Uani 1 1 d . . .
C35 C 0.6113(3) 0.2756(3) 0.25898(14) 0.0524(8) Uani 1 1 d . . .
H35 H 0.6132 0.2471 0.2260 0.063 Uiso 1 1 calc R . .
C36 C 0.6181(3) 0.2081(3) 0.30726(14) 0.0485(8) Uani 1 1 d . . .
H36 H 0.6237 0.1327 0.3073 0.058 Uiso 1 1 calc R . .
C37 C 0.6170(3) 0.2470(2) 0.35652(13) 0.0402(7) Uani 1 1 d . . .
C38 C 0.6108(4) 0.3584(3) 0.35494(13) 0.0496(8) Uani 1 1 d . . .
H38 H 0.6118 0.3880 0.3876 0.059 Uiso 1 1 calc R . .
C39 C 0.6033(4) 0.4251(3) 0.30595(14) 0.0548(9) Uani 1 1 d . . .
H39 H 0.5989 0.5007 0.3052 0.066 Uiso 1 1 calc R . .
C40 C 0.6105(3) 0.1784(2) 0.45749(13) 0.0396(7) Uani 1 1 d . . .
C41 C 0.6330(3) 0.0718(2) 0.49186(13) 0.0414(7) Uani 1 1 d . . .
C42 C 0.6110(3) 0.0645(2) 0.55179(13) 0.0411(7) Uani 1 1 d . . .
H42A H 0.6663 0.0028 0.5700 0.049 Uiso 1 1 calc R . .
H42B H 0.5111 0.0502 0.5610 0.049 Uiso 1 1 calc R . .
C43 C 0.6526(3) 0.1659(2) 0.57361(12) 0.0364(6) Uani 1 1 d . . .
C44 C 0.5639(3) 0.2583(2) 0.54181(12) 0.0387(6) Uani 1 1 d . . .
H44 H 0.4638 0.2419 0.5519 0.046 Uiso 1 1 calc R . .
C45 C 0.5769(3) 0.2632(2) 0.48218(13) 0.0419(7) Uani 1 1 d . . .
H45 H 0.5604 0.3304 0.4601 0.050 Uiso 1 1 calc R . .
C46 C 0.8100(3) 0.1824(3) 0.56249(13) 0.0456(7) Uani 1 1 d . . .
H46A H 0.8614 0.1174 0.5780 0.068 Uiso 1 1 calc R . .
H46B H 0.8405 0.2434 0.5790 0.068 Uiso 1 1 calc R . .
H46C H 0.8287 0.1969 0.5234 0.068 Uiso 1 1 calc R . .
C47 C 0.6139(3) 0.1611(2) 0.63406(12) 0.0386(6) Uani 1 1 d . . .
H47 H 0.5107 0.1494 0.6375 0.046 Uiso 1 1 calc R . .
C48 C 0.6819(3) 0.0674(2) 0.67179(13) 0.0456(7) Uani 1 1 d . . .
H48A H 0.6538 -0.0012 0.6608 0.055 Uiso 1 1 calc R . .
H48B H 0.7848 0.0724 0.6673 0.055 Uiso 1 1 calc R . .
C49 C 0.6392(3) 0.2690(2) 0.65371(13) 0.0414(7) Uani 1 1 d . . .
H49 H 0.7416 0.2839 0.6501 0.050 Uiso 1 1 calc R . .
C50 C 0.5617(4) 0.3612(2) 0.61946(13) 0.0485(8) Uani 1 1 d . . .
H50A H 0.4598 0.3525 0.6264 0.058 Uiso 1 1 calc R . .
H50B H 0.5886 0.4299 0.6306 0.058 Uiso 1 1 calc R . .
C51 C 0.5929(4) 0.3663(2) 0.55922(14) 0.0508(8) Uani 1 1 d . . .
H51A H 0.6921 0.3852 0.5511 0.061 Uiso 1 1 calc R . .
H51B H 0.5338 0.4229 0.5386 0.061 Uiso 1 1 calc R . .
C52 C 0.6416(4) 0.0655(2) 0.73177(13) 0.0480(7) Uani 1 1 d . . .
H52A H 0.5404 0.0511 0.7373 0.058 Uiso 1 1 calc R . .
H52B H 0.6935 0.0064 0.7539 0.058 Uiso 1 1 calc R . .
C53 C 0.6745(3) 0.1722(2) 0.75067(13) 0.0429(7) Uani 1 1 d . . .
C54 C 0.5962(3) 0.2604(2) 0.71272(13) 0.0435(7) Uani 1 1 d . . .
H54 H 0.4952 0.2407 0.7155 0.052 Uiso 1 1 calc R . .
C55 C 0.8334(3) 0.1886(3) 0.74908(15) 0.0593(9) Uani 1 1 d . . .
H55A H 0.8778 0.1308 0.7739 0.089 Uiso 1 1 calc R . .
H55B H 0.8535 0.2580 0.7600 0.089 Uiso 1 1 calc R . .
H55C H 0.8703 0.1875 0.7122 0.089 Uiso 1 1 calc R . .
C56 C 0.6086(5) 0.3603(3) 0.73934(15) 0.0661(10) Uani 1 1 d . . .
H56A H 0.5307 0.4116 0.7291 0.079 Uiso 1 1 calc R . .
H56B H 0.6985 0.3966 0.7291 0.079 Uiso 1 1 calc R . .
C57 C 0.6013(5) 0.3165(3) 0.80030(16) 0.0693(11) Uani 1 1 d . . .
H57A H 0.5125 0.3394 0.8167 0.083 Uiso 1 1 calc R . .
H57B H 0.6801 0.3439 0.8188 0.083 Uiso 1 1 calc R . .
C58 C 0.6099(3) 0.1917(3) 0.80608(14) 0.0490(8) Uani 1 1 d . . .
H58 H 0.5118 0.1649 0.8082 0.059 Uiso 1 1 calc R . .
C59 C 0.6862(5) 0.0192(3) 0.86553(16) 0.0719(11) Uani 1 1 d . . .
H59A H 0.7157 -0.0096 0.9022 0.108 Uiso 1 1 calc R . .
H59B H 0.7529 -0.0042 0.8391 0.108 Uiso 1 1 calc R . .
H59C H 0.5930 -0.0073 0.8598 0.108 Uiso 1 1 calc R . .
C60 C 0.6820(4) 0.1405(3) 0.85851(14) 0.0569(9) Uani 1 1 d . . .
H60 H 0.7807 0.1660 0.8565 0.068 Uiso 1 1 calc R . .
C61 C 0.6089(5) 0.1779(3) 0.90842(15) 0.0706(11) Uani 1 1 d . . .
H61A H 0.5947 0.2568 0.9012 0.085 Uiso 1 1 calc R . .
H61B H 0.5157 0.1445 0.9143 0.085 Uiso 1 1 calc R . .
C62 C 0.6933(6) 0.1485(5) 0.95974(18) 0.0961(15) Uani 1 1 d . . .
H62A H 0.6826 0.0710 0.9735 0.115 Uiso 1 1 calc R . .
H62B H 0.7937 0.1615 0.9508 0.115 Uiso 1 1 calc R . .
C63 C 0.6478(6) 0.2119(5) 1.0031(2) 0.1015(16) Uani 1 1 d . . .
H63A H 0.6519 0.2894 0.9881 0.122 Uiso 1 1 calc R . .
H63B H 0.5490 0.1951 1.0134 0.122 Uiso 1 1 calc R . .
C64 C 0.7316(7) 0.1920(9) 1.0522(2) 0.158(4) Uani 1 1 d . . .
H64 H 0.7107 0.1165 1.0689 0.190 Uiso 1 1 calc R . .
C65 C 0.6712(8) 0.2626(7) 1.0930(3) 0.147(3) Uani 1 1 d . . .
H65A H 0.6681 0.3379 1.0756 0.221 Uiso 1 1 calc R . .
H65B H 0.7310 0.2555 1.1245 0.221 Uiso 1 1 calc R . .
H65C H 0.5765 0.2392 1.1045 0.221 Uiso 1 1 calc R . .
C66 C 0.8785(9) 0.1950(9) 1.0455(3) 0.182(4) Uani 1 1 d . . .
H66A H 0.9110 0.1349 1.0276 0.273 Uiso 1 1 calc R . .
H66B H 0.9212 0.1893 1.0810 0.273 Uiso 1 1 calc R . .
H66C H 0.9055 0.2629 1.0233 0.273 Uiso 1 1 calc R . .
C67 C 0.4009(3) 0.7702(3) 0.68278(13) 0.0458(7) Uani 1 1 d . . .
C68 C 0.3899(3) 0.6608(3) 0.68430(13) 0.0482(7) Uani 1 1 d . . .
H68 H 0.3903 0.6138 0.7179 0.058 Uiso 1 1 calc R . .
C69 C 0.3784(3) 0.6203(2) 0.63669(14) 0.0470(7) Uani 1 1 d . . .
H69 H 0.3700 0.5449 0.6381 0.056 Uiso 1 1 calc R . .
C70 C 0.3786(3) 0.6864(2) 0.58606(12) 0.0363(6) Uani 1 1 d . . .
C71 C 0.3874(3) 0.7975(2) 0.58586(13) 0.0447(7) Uani 1 1 d . . .
H71 H 0.3860 0.8453 0.5525 0.054 Uiso 1 1 calc R . .
C72 C 0.3981(4) 0.8378(3) 0.63384(14) 0.0483(8) Uani 1 1 d . . .
H72 H 0.4037 0.9132 0.6331 0.058 Uiso 1 1 calc R . .
C73 C 0.3852(3) 0.6734(2) 0.48577(12) 0.0377(6) Uani 1 1 d . . .
C74 C 0.3599(3) 0.5852(2) 0.45384(13) 0.0426(7) Uani 1 1 d . . .
C75 C 0.3860(3) 0.6090(2) 0.39373(12) 0.0398(6) Uani 1 1 d . . .
H75A H 0.3311 0.5588 0.3762 0.048 Uiso 1 1 calc R . .
H75B H 0.4863 0.5957 0.3858 0.048 Uiso 1 1 calc R . .
C76 C 0.3474(3) 0.7247(2) 0.36916(12) 0.0360(6) Uani 1 1 d . . .
C77 C 0.4363(3) 0.7957(2) 0.39922(12) 0.0382(6) Uani 1 1 d . . .
H77 H 0.5360 0.7795 0.3900 0.046 Uiso 1 1 calc R . .
C78 C 0.4214(3) 0.7693(2) 0.45973(12) 0.0414(7) Uani 1 1 d . . .
H78 H 0.4390 0.8244 0.4805 0.050 Uiso 1 1 calc R . .
C79 C 0.1899(3) 0.7418(3) 0.37939(14) 0.0465(7) Uani 1 1 d . . .
H79A H 0.1704 0.7358 0.4184 0.070 Uiso 1 1 calc R . .
H79B H 0.1374 0.6871 0.3648 0.070 Uiso 1 1 calc R . .
H79C H 0.1614 0.8134 0.3615 0.070 Uiso 1 1 calc R . .
C80 C 0.3869(3) 0.7501(2) 0.30802(12) 0.0377(6) Uani 1 1 d . . .
H80 H 0.4892 0.7335 0.3049 0.045 Uiso 1 1 calc R . .
C81 C 0.3690(3) 0.8709(2) 0.28561(12) 0.0404(7) Uani 1 1 d . . .
H81 H 0.2674 0.8903 0.2877 0.049 Uiso 1 1 calc R . .
C82 C 0.4484(4) 0.9396(2) 0.31900(13) 0.0490(8) Uani 1 1 d . . .
H82A H 0.5500 0.9278 0.3134 0.059 Uiso 1 1 calc R . .
H82B H 0.4272 1.0163 0.3059 0.059 Uiso 1 1 calc R . .
C83 C 0.4130(4) 0.9158(2) 0.37851(14) 0.0485(8) Uani 1 1 d . . .
H83A H 0.3141 0.9358 0.3850 0.058 Uiso 1 1 calc R . .
H83B H 0.4727 0.9589 0.3984 0.058 Uiso 1 1 calc R . .
C84 C 0.3139(4) 0.6802(3) 0.27237(13) 0.0504(8) Uani 1 1 d . . .
H84A H 0.3361 0.6037 0.2855 0.060 Uiso 1 1 calc R . .
H84B H 0.2114 0.6903 0.2761 0.060 Uiso 1 1 calc R . .
C85 C 0.3571(4) 0.7063(2) 0.21261(14) 0.0544(8) Uani 1 1 d . . .
H85A H 0.3017 0.6625 0.1916 0.065 Uiso 1 1 calc R . .
H85B H 0.4570 0.6870 0.2081 0.065 Uiso 1 1 calc R . .
C86 C 0.3347(3) 0.8263(2) 0.19015(13) 0.0438(7) Uani 1 1 d . . .
C87 C 0.4162(3) 0.8893(2) 0.22658(13) 0.0415(7) Uani 1 1 d . . .
H87 H 0.5150 0.8621 0.2257 0.050 Uiso 1 1 calc R . .
C88 C 0.1779(3) 0.8565(4) 0.18901(15) 0.0650(10) Uani 1 1 d . . .
H88A H 0.1288 0.8097 0.1682 0.097 Uiso 1 1 calc R . .
H88B H 0.1661 0.9315 0.1720 0.097 Uiso 1 1 calc R . .
H88C H 0.1392 0.8475 0.2261 0.097 Uiso 1 1 calc R . .
C89 C 0.4064(3) 0.8682(3) 0.13405(14) 0.0497(8) Uani 1 1 d . . .
H89 H 0.5006 0.8325 0.1338 0.060 Uiso 1 1 calc R . .
C90 C 0.4312(5) 0.9887(3) 0.13660(15) 0.0633(9) Uani 1 1 d . . .
H90A H 0.5256 1.0096 0.1218 0.076 Uiso 1 1 calc R . .
H90B H 0.3610 1.0341 0.1150 0.076 Uiso 1 1 calc R . .
C91 C 0.4179(5) 1.0038(3) 0.19612(15) 0.0649(10) Uani 1 1 d . . .
H91A H 0.4984 1.0437 0.2066 0.078 Uiso 1 1 calc R . .
H91B H 0.3304 1.0430 0.2032 0.078 Uiso 1 1 calc R . .
C92 C 0.3362(4) 0.8524(3) 0.08159(14) 0.0609(9) Uani 1 1 d . . .
H92 H 0.2457 0.8937 0.0794 0.073 Uiso 1 1 calc R . .
C93 C 0.3040(6) 0.7346(4) 0.07984(17) 0.0914(16) Uani 1 1 d . . .
H93A H 0.2751 0.7267 0.0434 0.137 Uiso 1 1 calc R . .
H93B H 0.2284 0.7111 0.1060 0.137 Uiso 1 1 calc R . .
H93C H 0.3880 0.6904 0.0890 0.137 Uiso 1 1 calc R . .
C94 C 0.4283(4) 0.8971(4) 0.03206(15) 0.0704(11) Uani 1 1 d . . .
H94A H 0.4548 0.9710 0.0360 0.084 Uiso 1 1 calc R . .
H94B H 0.5155 0.8533 0.0333 0.084 Uiso 1 1 calc R . .
C95 C 0.3682(6) 0.9010(5) -0.02308(17) 0.0931(15) Uani 1 1 d . . .
H95A H 0.4440 0.9183 -0.0507 0.112 Uiso 1 1 calc R . .
H95B H 0.3334 0.8288 -0.0263 0.112 Uiso 1 1 calc R . .
C96 C 0.2532(6) 0.9800(6) -0.0349(2) 0.116(2) Uani 1 1 d . . .
H96A H 0.2903 1.0530 -0.0356 0.139 Uiso 1 1 calc R . .
H96B H 0.1818 0.9675 -0.0052 0.139 Uiso 1 1 calc R . .
C97 C 0.1816(9) 0.9754(12) -0.0893(3) 0.232(7) Uani 1 1 d . . .
H97 H 0.1305 0.9059 -0.0828 0.278 Uiso 1 1 calc R . .
C98 C 0.2593(12) 0.9702(9) -0.1359(4) 0.217(5) Uani 1 1 d . . .
H98A H 0.3139 1.0359 -0.1453 0.325 Uiso 1 1 calc R . .
H98B H 0.1965 0.9633 -0.1655 0.325 Uiso 1 1 calc R . .
H98C H 0.3228 0.9078 -0.1303 0.325 Uiso 1 1 calc R . .
C99 C 0.0722(10) 1.0553(13) -0.0970(4) 0.262(8) Uani 1 1 d . . .
H99A H -0.0028 1.0364 -0.0698 0.393 Uiso 1 1 calc R . .
H99B H 0.0348 1.0587 -0.1333 0.393 Uiso 1 1 calc R . .
H99C H 0.1098 1.1255 -0.0931 0.393 Uiso 1 1 calc R . .
C100 C 0.1787(4) 0.2864(3) 0.71148(15) 0.0575(9) Uani 1 1 d . . .
C101 C 0.1983(4) 0.1782(3) 0.71175(16) 0.0573(9) Uani 1 1 d . . .
H101 H 0.2140 0.1317 0.7448 0.069 Uiso 1 1 calc R . .
C102 C 0.1949(3) 0.1379(3) 0.66418(15) 0.0508(8) Uani 1 1 d . . .
H102 H 0.2080 0.0628 0.6648 0.061 Uiso 1 1 calc R . .
C103 C 0.1729(3) 0.2032(2) 0.61480(13) 0.0422(7) Uani 1 1 d . . .
C104 C 0.1511(4) 0.3132(3) 0.61584(15) 0.0523(8) Uani 1 1 d . . .
H104 H 0.1339 0.3601 0.5831 0.063 Uiso 1 1 calc R . .
C105 C 0.1545(4) 0.3543(3) 0.66373(16) 0.0585(9) Uani 1 1 d . . .
H105 H 0.1401 0.4291 0.6639 0.070 Uiso 1 1 calc R . .
C106 C 0.1717(3) 0.1993(2) 0.51382(12) 0.0379(6) Uani 1 1 d . . .
C107 C 0.2450(3) 0.1281(2) 0.47934(13) 0.0416(7) Uani 1 1 d . . .
C108 C 0.2546(3) 0.1666(3) 0.42031(14) 0.0481(8) Uani 1 1 d . . .
H10A H 0.2651 0.1035 0.4013 0.058 Uiso 1 1 calc R . .
H10B H 0.3400 0.2101 0.4123 0.058 Uiso 1 1 calc R . .
C109 C 0.1279(3) 0.2345(2) 0.39734(12) 0.0378(6) Uani 1 1 d . . .
C110 C 0.1128(3) 0.3271(2) 0.43114(13) 0.0407(7) Uani 1 1 d . . .
H110 H 0.1997 0.3704 0.4236 0.049 Uiso 1 1 calc R . .
C111 C 0.1079(3) 0.2886(2) 0.49092(13) 0.0408(7) Uani 1 1 d . . .
H111 H 0.0566 0.3302 0.5135 0.049 Uiso 1 1 calc R . .
C112 C -0.0008(3) 0.1617(3) 0.40421(15) 0.0537(8) Uani 1 1 d . . .
H11A H 0.0209 0.0958 0.3892 0.081 Uiso 1 1 calc R . .
H11B H -0.0795 0.1996 0.3850 0.081 Uiso 1 1 calc R . .
H11C H -0.0259 0.1435 0.4427 0.081 Uiso 1 1 calc R . .
C113 C 0.1555(3) 0.2836(2) 0.33793(13) 0.0416(7) Uani 1 1 d . . .
H113 H 0.2428 0.3262 0.3375 0.050 Uiso 1 1 calc R . .
C114 C 0.0396(3) 0.3651(2) 0.31556(13) 0.0402(7) Uani 1 1 d . . .
H114 H -0.0491 0.3251 0.3137 0.048 Uiso 1 1 calc R . .
C115 C 0.0136(4) 0.4499(2) 0.35235(13) 0.0513(8) Uani 1 1 d . . .
H11F H -0.0700 0.4933 0.3399 0.062 Uiso 1 1 calc R . .
H11G H 0.0944 0.4987 0.3488 0.062 Uiso 1 1 calc R . .
C116 C -0.0087(4) 0.4028(3) 0.41225(14) 0.0541(8) Uani 1 1 d . . .
H11H H -0.0149 0.4617 0.4342 0.065 Uiso 1 1 calc R . .
H11I H -0.0976 0.3630 0.4172 0.065 Uiso 1 1 calc R . .
C117 C 0.1852(4) 0.2019(3) 0.29971(14) 0.0577(9) Uani 1 1 d . . .
H11D H 0.2646 0.1549 0.3135 0.069 Uiso 1 1 calc R . .
H11E H 0.1023 0.1562 0.2994 0.069 Uiso 1 1 calc R . .
C118 C 0.2200(4) 0.2547(3) 0.24251(15) 0.0618(10) Uani 1 1 d . . .
H11J H 0.2329 0.1983 0.2193 0.074 Uiso 1 1 calc R . .
H11K H 0.3096 0.2929 0.2422 0.074 Uiso 1 1 calc R . .
C119 C 0.1078(3) 0.3340(2) 0.21868(14) 0.0462(7) Uani 1 1 d . . .
C120 C 0.0837(3) 0.4151(2) 0.25868(13) 0.0416(7) Uani 1 1 d . . .
H120 H 0.1768 0.4479 0.2621 0.050 Uiso 1 1 calc R . .
C121 C -0.0283(4) 0.2749(3) 0.21077(15) 0.0569(9) Uani 1 1 d . . .
H12N H -0.0627 0.2374 0.2458 0.085 Uiso 1 1 calc R . .
H12O H -0.0095 0.2227 0.1862 0.085 Uiso 1 1 calc R . .
H12P H -0.0991 0.3271 0.1953 0.085 Uiso 1 1 calc R . .
C122 C 0.1470(3) 0.4122(3) 0.16650(14) 0.0504(8) Uani 1 1 d . . .
H122 H 0.2421 0.4399 0.1719 0.060 Uiso 1 1 calc R . .
C123 C 0.0430(4) 0.5071(3) 0.16805(15) 0.0600(9) Uani 1 1 d . . .
H12A H 0.0893 0.5761 0.1545 0.072 Uiso 1 1 calc R . .
H12B H -0.0378 0.5000 0.1451 0.072 Uiso 1 1 calc R . .
C124 C -0.0060(4) 0.5036(3) 0.22758(14) 0.0541(8) Uani 1 1 d . . .
H12C H 0.0096 0.5734 0.2399 0.065 Uiso 1 1 calc R . .
H12D H -0.1066 0.4863 0.2323 0.065 Uiso 1 1 calc R . .
C125 C 0.1525(4) 0.3722(3) 0.11141(15) 0.0597(9) Uani 1 1 d . . .
H125 H 0.0546 0.3570 0.1021 0.072 Uiso 1 1 calc R . .
C126 C 0.2387(6) 0.2708(4) 0.11076(19) 0.0898(15) Uani 1 1 d . . .
H12G H 0.3336 0.2820 0.1224 0.135 Uiso 1 1 calc R . .
H12H H 0.2429 0.2529 0.0740 0.135 Uiso 1 1 calc R . .
H12I H 0.1956 0.2117 0.1355 0.135 Uiso 1 1 calc R . .
C127 C 0.2083(5) 0.4612(4) 0.06826(16) 0.0731(11) Uani 1 1 d . . .
H12E H 0.1549 0.5281 0.0715 0.088 Uiso 1 1 calc R . .
H12F H 0.3069 0.4738 0.0761 0.088 Uiso 1 1 calc R . .
C128 C 0.2021(7) 0.4417(4) 0.01062(19) 0.0973(16) Uani 1 1 d . . .
H12L H 0.1040 0.4287 0.0022 0.117 Uiso 1 1 calc R . .
H12M H 0.2579 0.3764 0.0064 0.117 Uiso 1 1 calc R . .
C129 C 0.2583(6) 0.5372(4) -0.02962(18) 0.0928(15) Uani 1 1 d . . .
H12J H 0.2021 0.6019 -0.0246 0.111 Uiso 1 1 calc R . .
H12K H 0.3556 0.5502 -0.0201 0.111 Uiso 1 1 calc R . .
C130 C 0.2578(10) 0.5261(7) -0.0874(3) 0.154(3) Uani 1 1 d . . .
H130 H 0.1590 0.5137 -0.0967 0.185 Uiso 1 1 calc R . .
C131 C 0.3386(15) 0.4411(10) -0.1011(4) 0.250(7) Uani 1 1 d . . .
H13G H 0.4286 0.4388 -0.0832 0.374 Uiso 1 1 calc R . .
H13H H 0.3546 0.4510 -0.1404 0.374 Uiso 1 1 calc R . .
H13I H 0.2895 0.3736 -0.0894 0.374 Uiso 1 1 calc R . .
C132 C 0.3057(11) 0.6287(8) -0.1231(3) 0.187(4) Uani 1 1 d . . .
H13D H 0.2339 0.6850 -0.1223 0.281 Uiso 1 1 calc R . .
H13E H 0.3208 0.6150 -0.1603 0.281 Uiso 1 1 calc R . .
H13F H 0.3933 0.6522 -0.1095 0.281 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
Cl1 C1 1.741(3) . ?
Cl2 C34 1.745(3) . ?
Cl3 C67 1.739(3) . ?
Cl4 C100 1.742(4) . ?
O1 C8 1.220(3) . ?
O2 C41 1.220(4) . ?
O3 C74 1.218(4) . ?
O4 C107 1.220(4) . ?
N1 C4 1.387(4) . ?
N1 C7 1.395(4) . ?
N2 C40 1.384(4) . ?
N2 C37 1.387(4) . ?
N3 C70 1.376(4) . ?
N3 C73 1.396(4) . ?
N4 C103 1.379(4) . ?
N4 C106 1.403(4) . ?
C1 C6 1.374(5) . ?
C1 C2 1.377(5) . ?
C2 C3 1.367(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.406(4) . ?
C5 C6 1.375(5) . ?
C7 C12 1.342(4) . ?
C7 C8 1.482(4) . ?
C8 C9 1.508(4) . ?
C9 C10 1.533(4) . ?
C10 C11 1.536(4) . ?
C10 C13 1.538(4) . ?
C10 C14 1.548(4) . ?
C11 C12 1.493(4) . ?
C11 C17 1.532(4) . ?
C14 C18 1.530(4) . ?
C14 C15 1.550(4) . ?
C15 C16 1.523(4) . ?
C15 C21 1.527(4) . ?
C16 C17 1.519(4) . ?
C18 C19 1.530(4) . ?
C19 C20 1.533(4) . ?
C20 C22 1.540(5) . ?
C20 C21 1.543(4) . ?
C20 C23 1.547(4) . ?
C21 C25 1.524(4) . ?
C23 C27 1.538(4) . ?
C23 C24 1.563(4) . ?
C24 C25 1.551(4) . ?
C26 C27 1.519(5) . ?
C27 C28 1.530(5) . ?
C28 C29 1.504(5) . ?
C29 C30 1.499(6) . ?
C30 C31 1.510(6) . ?
C31 C32 1.478(9) . ?
C31 C33 1.504(9) . ?
C34 C35 1.371(5) . ?
C34 C39 1.370(5) . ?
C35 C36 1.368(5) . ?
C36 C37 1.396(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.378(5) . ?
C40 C45 1.345(4) . ?
C40 C41 1.494(4) . ?
C41 C42 1.498(4) . ?
C42 C43 1.528(4) . ?
C43 C46 1.536(4) . ?
C43 C47 1.540(4) . ?
C43 C44 1.556(4) . ?
C44 C45 1.486(4) . ?
C44 C51 1.525(4) . ?
C47 C48 1.539(4) . ?
C47 C49 1.541(4) . ?
C48 C52 1.536(5) . ?
C49 C54 1.510(4) . ?
C49 C50 1.525(4) . ?
C50 C51 1.520(5) . ?
C52 C53 1.534(4) . ?
C53 C55 1.536(4) . ?
C53 C54 1.542(4) . ?
C53 C58 1.555(5) . ?
C54 C56 1.521(4) . ?
C56 C57 1.540(5) . ?
C57 C58 1.558(5) . ?
C58 C60 1.545(5) . ?
C59 C60 1.511(5) . ?
C60 C61 1.547(5) . ?
C61 C62 1.529(6) . ?
C62 C63 1.496(7) . ?
C63 C64 1.472(8) . ?
C64 C66 1.410(9) . ?
C64 C65 1.548(9) . ?
C67 C72 1.380(5) . ?
C67 C68 1.379(5) . ?
C68 C69 1.375(5) . ?
C69 C70 1.404(4) . ?
C70 C71 1.402(4) . ?
C71 C72 1.382(4) . ?
C73 C78 1.328(4) . ?
C73 C74 1.492(4) . ?
C74 C75 1.502(4) . ?
C75 C76 1.534(4) . ?
C76 C79 1.538(4) . ?
C76 C77 1.537(4) . ?
C76 C80 1.551(4) . ?
C77 C78 1.502(4) . ?
C77 C83 1.535(4) . ?
C80 C84 1.537(4) . ?
C80 C81 1.547(4) . ?
C81 C87 1.516(4) . ?
C81 C82 1.519(4) . ?
C82 C83 1.503(5) . ?
C84 C85 1.527(5) . ?
C85 C86 1.542(4) . ?
C86 C87 1.535(4) . ?
C86 C88 1.540(5) . ?
C86 C89 1.565(4) . ?
C87 C91 1.524(5) . ?
C89 C92 1.534(5) . ?
C89 C90 1.552(5) . ?
C90 C91 1.532(5) . ?
C92 C93 1.529(6) . ?
C92 C94 1.539(5) . ?
C94 C95 1.503(6) . ?
C95 C96 1.475(8) . ?
C96 C97 1.551(10) . ?
C97 C98 1.375(12) . ?
C97 C99 1.435(14) . ?
C100 C101 1.371(5) . ?
C100 C105 1.380(5) . ?
C101 C102 1.366(5) . ?
C102 C103 1.393(5) . ?
C103 C104 1.403(4) . ?
C104 C105 1.379(5) . ?
C106 C111 1.327(4) . ?
C106 C107 1.491(4) . ?
C107 C108 1.483(5) . ?
C108 C109 1.542(4) . ?
C109 C112 1.538(4) . ?
C109 C113 1.537(4) . ?
C109 C110 1.546(4) . ?
C110 C111 1.499(4) . ?
C110 C116 1.528(4) . ?
C113 C117 1.528(4) . ?
C113 C114 1.553(4) . ?
C114 C120 1.516(4) . ?
C114 C115 1.528(4) . ?
C115 C116 1.535(5) . ?
C117 C118 1.513(5) . ?
C118 C119 1.522(5) . ?
C119 C121 1.544(4) . ?
C119 C120 1.547(4) . ?
C119 C122 1.550(5) . ?
C120 C124 1.523(5) . ?
C122 C125 1.540(5) . ?
C122 C123 1.546(5) . ?
C123 C124 1.544(5) . ?
C125 C126 1.510(6) . ?
C125 C127 1.524(6) . ?
C127 C128 1.504(6) . ?
C128 C129 1.539(7) . ?
C129 C130 1.476(8) . ?
C130 C131 1.388(12) . ?
C130 C132 1.522(11) . ?

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
C4 N1 C7 130.7(2) . . ?
C40 N2 C37 132.9(3) . . ?
C70 N3 C73 132.8(2) . . ?
C103 N4 C106 131.5(2) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 Cl1 120.1(3) . . ?
C2 C1 Cl1 119.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C2 C3 C4 121.6(3) . . ?
N1 C4 C3 117.6(3) . . ?
N1 C4 C5 125.2(3) . . ?
C3 C4 C5 117.1(3) . . ?
C6 C5 C4 121.0(3) . . ?
C1 C6 C5 120.1(3) . . ?
C12 C7 N1 128.9(3) . . ?
C12 C7 C8 119.6(3) . . ?
N1 C7 C8 111.4(2) . . ?
O1 C8 C7 120.6(3) . . ?
O1 C8 C9 122.3(2) . . ?
C7 C8 C9 117.1(2) . . ?
C8 C9 C10 113.7(2) . . ?
C9 C10 C11 105.6(2) . . ?
C9 C10 C13 108.5(2) . . ?
C11 C10 C13 112.5(2) . . ?
C9 C10 C14 110.8(2) . . ?
C11 C10 C14 107.5(2) . . ?
C13 C10 C14 111.9(2) . . ?
C12 C11 C17 112.4(2) . . ?
C12 C11 C10 113.4(2) . . ?
C17 C11 C10 112.4(2) . . ?
C7 C12 C11 123.2(3) . . ?
C18 C14 C10 114.8(2) . . ?
C18 C14 C15 111.0(2) . . ?
C10 C14 C15 112.1(2) . . ?
C16 C15 C21 112.0(2) . . ?
C16 C15 C14 111.5(2) . . ?
C21 C15 C14 107.9(2) . . ?
C17 C16 C15 113.5(2) . . ?
C16 C17 C11 110.0(2) . . ?
C14 C18 C19 113.4(3) . . ?
C18 C19 C20 111.6(3) . . ?
C19 C20 C22 111.3(3) . . ?
C19 C20 C21 106.3(2) . . ?
C22 C20 C21 112.1(3) . . ?
C19 C20 C23 115.9(3) . . ?
C22 C20 C23 110.3(2) . . ?
C21 C20 C23 100.5(2) . . ?
C25 C21 C15 118.8(2) . . ?
C25 C21 C20 104.2(2) . . ?
C15 C21 C20 114.4(2) . . ?
C27 C23 C20 119.9(3) . . ?
C27 C23 C24 112.0(3) . . ?
C20 C23 C24 102.9(2) . . ?
C25 C24 C23 106.6(2) . . ?
C21 C25 C24 104.1(2) . . ?
C26 C27 C28 110.3(3) . . ?
C26 C27 C23 112.5(3) . . ?
C28 C27 C23 110.7(3) . . ?
C29 C28 C27 115.7(3) . . ?
C30 C29 C28 114.6(4) . . ?
C29 C30 C31 116.3(4) . . ?
C32 C31 C33 110.3(6) . . ?
C32 C31 C30 111.8(5) . . ?
C33 C31 C30 111.0(6) . . ?
C35 C34 C39 119.7(3) . . ?
C35 C34 Cl2 119.6(3) . . ?
C39 C34 Cl2 120.7(3) . . ?
C36 C35 C34 119.9(3) . . ?
C35 C36 C37 121.7(3) . . ?
N2 C37 C36 116.9(3) . . ?
N2 C37 C38 125.5(3) . . ?
C36 C37 C38 117.6(3) . . ?
C39 C38 C37 119.9(3) . . ?
C34 C39 C38 121.2(3) . . ?
C45 C40 N2 130.1(3) . . ?
C45 C40 C41 118.2(3) . . ?
N2 C40 C41 111.6(3) . . ?
O2 C41 C40 119.6(3) . . ?
O2 C41 C42 122.3(3) . . ?
C40 C41 C42 118.1(3) . . ?
C41 C42 C43 113.6(2) . . ?
C42 C43 C46 108.2(2) . . ?
C42 C43 C47 112.5(2) . . ?
C46 C43 C47 111.7(2) . . ?
C42 C43 C44 105.2(2) . . ?
C46 C43 C44 111.8(2) . . ?
C47 C43 C44 107.4(2) . . ?
C45 C44 C51 112.0(2) . . ?
C45 C44 C43 113.2(2) . . ?
C51 C44 C43 111.8(2) . . ?
C40 C45 C44 124.1(3) . . ?
C43 C47 C48 114.9(2) . . ?
C43 C47 C49 111.9(2) . . ?
C48 C47 C49 111.0(2) . . ?
C52 C48 C47 113.5(3) . . ?
C54 C49 C50 111.3(3) . . ?
C54 C49 C47 109.5(2) . . ?
C50 C49 C47 111.4(2) . . ?
C51 C50 C49 112.8(3) . . ?
C50 C51 C44 110.2(2) . . ?
C53 C52 C48 111.6(3) . . ?
C52 C53 C55 109.9(3) . . ?
C52 C53 C54 106.2(2) . . ?
C55 C53 C54 112.9(3) . . ?
C52 C53 C58 117.2(3) . . ?
C55 C53 C58 110.5(3) . . ?
C54 C53 C58 99.8(2) . . ?
C49 C54 C56 117.6(3) . . ?
C49 C54 C53 114.7(2) . . ?
C56 C54 C53 104.1(3) . . ?
C54 C56 C57 103.8(3) . . ?
C56 C57 C58 107.0(3) . . ?
C60 C58 C53 118.9(3) . . ?
C60 C58 C57 112.2(3) . . ?
C53 C58 C57 103.1(3) . . ?
C59 C60 C58 112.7(3) . . ?
C59 C60 C61 109.9(3) . . ?
C58 C60 C61 110.5(3) . . ?
C62 C61 C60 112.4(4) . . ?
C63 C62 C61 112.3(5) . . ?
C64 C63 C62 114.6(6) . . ?
C66 C64 C63 117.7(6) . . ?
C66 C64 C65 114.3(7) . . ?
C63 C64 C65 108.3(7) . . ?
C72 C67 C68 119.9(3) . . ?
C72 C67 Cl3 120.1(2) . . ?
C68 C67 Cl3 120.0(3) . . ?
C69 C68 C67 119.3(3) . . ?
C68 C69 C70 122.4(3) . . ?
N3 C70 C71 125.7(3) . . ?
N3 C70 C69 117.3(2) . . ?
C71 C70 C69 117.0(3) . . ?
C72 C71 C70 120.4(3) . . ?
C67 C72 C71 121.0(3) . . ?
C78 C73 N3 130.3(3) . . ?
C78 C73 C74 118.9(3) . . ?
N3 C73 C74 110.8(2) . . ?
O3 C74 C73 120.2(3) . . ?
O3 C74 C75 122.4(3) . . ?
C73 C74 C75 117.4(3) . . ?
C74 C75 C76 113.4(2) . . ?
C75 C76 C79 108.1(2) . . ?
C75 C76 C77 104.9(2) . . ?
C79 C76 C77 111.9(2) . . ?
C75 C76 C80 112.4(2) . . ?
C79 C76 C80 111.4(2) . . ?
C77 C76 C80 108.0(2) . . ?
C78 C77 C83 112.6(2) . . ?
C78 C77 C76 113.4(2) . . ?
C83 C77 C76 112.0(2) . . ?
C73 C78 C77 123.7(3) . . ?
C84 C80 C81 111.1(2) . . ?
C84 C80 C76 114.7(2) . . ?
C81 C80 C76 112.1(2) . . ?
C87 C81 C82 112.3(3) . . ?
C87 C81 C80 108.5(2) . . ?
C82 C81 C80 111.0(2) . . ?
C83 C82 C81 113.3(3) . . ?
C82 C83 C77 110.0(2) . . ?
C85 C84 C80 113.2(3) . . ?
C84 C85 C86 112.0(3) . . ?
C87 C86 C88 112.3(3) . . ?
C87 C86 C85 106.3(2) . . ?
C88 C86 C85 111.0(3) . . ?
C87 C86 C89 100.1(2) . . ?
C88 C86 C89 110.0(3) . . ?
C85 C86 C89 116.6(3) . . ?
C81 C87 C91 118.7(3) . . ?
C81 C87 C86 114.7(2) . . ?
C91 C87 C86 104.3(3) . . ?
C92 C89 C90 111.9(3) . . ?
C92 C89 C86 120.2(3) . . ?
C90 C89 C86 103.4(3) . . ?
C91 C90 C89 107.5(3) . . ?
C87 C91 C90 103.7(3) . . ?
C93 C92 C89 112.5(3) . . ?
C93 C92 C94 109.6(3) . . ?
C89 C92 C94 110.5(3) . . ?
C95 C94 C92 117.9(4) . . ?
C96 C95 C94 114.2(5) . . ?
C95 C96 C97 113.9(7) . . ?
C98 C97 C99 112.5(8) . . ?
C98 C97 C96 121.1(8) . . ?
C99 C97 C96 109.4(10) . . ?
C101 C100 C105 120.5(3) . . ?
C101 C100 Cl4 119.7(3) . . ?
C105 C100 Cl4 119.8(3) . . ?
C102 C101 C100 119.5(4) . . ?
C101 C102 C103 122.3(3) . . ?
N4 C103 C102 117.9(3) . . ?
N4 C103 C104 125.1(3) . . ?
C102 C103 C104 117.0(3) . . ?
C105 C104 C103 120.9(3) . . ?
C104 C105 C100 119.7(3) . . ?
C111 C106 N4 128.8(3) . . ?
C111 C106 C107 119.9(3) . . ?
N4 C106 C107 111.3(2) . . ?
O4 C107 C108 122.1(3) . . ?
O4 C107 C106 120.4(3) . . ?
C108 C107 C106 117.4(3) . . ?
C107 C108 C109 114.6(3) . . ?
C112 C109 C113 112.0(2) . . ?
C112 C109 C108 107.8(2) . . ?
C113 C109 C108 111.0(2) . . ?
C112 C109 C110 112.0(2) . . ?
C113 C109 C110 108.3(2) . . ?
C108 C109 C110 105.6(2) . . ?
C111 C110 C116 113.1(2) . . ?
C111 C110 C109 113.0(2) . . ?
C116 C110 C109 111.5(2) . . ?
C106 C111 C110 123.2(3) . . ?
C117 C113 C109 114.8(3) . . ?
C117 C113 C114 110.9(2) . . ?
C109 C113 C114 112.7(2) . . ?
C120 C114 C115 111.9(2) . . ?
C120 C114 C113 108.0(2) . . ?
C115 C114 C113 111.2(2) . . ?
C114 C115 C116 113.8(3) . . ?
C110 C116 C115 109.9(3) . . ?
C118 C117 C113 112.6(3) . . ?
C117 C118 C119 113.3(3) . . ?
C118 C119 C121 110.6(3) . . ?
C118 C119 C120 106.8(3) . . ?
C121 C119 C120 111.2(3) . . ?
C118 C119 C122 117.5(3) . . ?
C121 C119 C122 110.2(3) . . ?
C120 C119 C122 100.1(2) . . ?
C114 C120 C124 119.9(3) . . ?
C114 C120 C119 114.7(2) . . ?
C124 C120 C119 104.0(3) . . ?
C125 C122 C123 112.7(3) . . ?
C125 C122 C119 120.1(3) . . ?
C123 C122 C119 103.2(3) . . ?
C124 C123 C122 107.0(3) . . ?
C120 C124 C123 104.2(3) . . ?
C126 C125 C127 110.0(3) . . ?
C126 C125 C122 114.0(3) . . ?
C127 C125 C122 109.1(3) . . ?
C128 C127 C125 116.4(4) . . ?
C127 C128 C129 112.1(4) . . ?
C130 C129 C128 116.5(5) . . ?
C131 C130 C129 114.7(8) . . ?
C131 C130 C132 108.2(8) . . ?
C129 C130 C132 111.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.119
