# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_120209r

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H35 Cl3 N2 O2'
_chemical_formula_moiety         'C39 H35 Cl3 N2 O2'
_chemical_formula_weight         670.08
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.379(3)
_cell_length_b                   24.518(7)
_cell_length_c                   14.931(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.889(5)
_cell_angle_gamma                90.0000
_cell_volume                     3420.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12366
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400.00
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28086
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F^2^.
    R-factor (gt) are based on F. The threshold expression of
    F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             13905
_reflns_number_gt                12652
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1333
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13905
_refine_ls_number_parameters     829
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5996 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.51(4)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl31 Cl 0.59169(7) 0.34972(3) 0.34981(5) 0.04405(18) Uani 1.0 2 d . . .
Cl32 Cl 0.83631(7) 0.41827(4) 0.32257(6) 0.0502(2) Uani 1.0 2 d . . .
Cl33 Cl 0.76248(6) 0.32938(3) 0.20029(4) 0.03583(15) Uani 1.0 2 d . . .
Cl41 Cl 0.10301(7) 0.13167(3) -0.16465(5) 0.04024(16) Uani 1.0 2 d . . .
Cl42 Cl 0.34887(7) 0.06468(3) -0.19761(5) 0.04258(17) Uani 1.0 2 d . . .
Cl43 Cl 0.27484(7) 0.15764(3) -0.31140(5) 0.03729(16) Uani 1.0 2 d . . .
O101 O 1.43107(16) 0.45254(8) 0.17500(12) 0.0312(4) Uani 1.0 2 d . . .
O102 O 1.37713(18) 0.18126(8) 0.25381(14) 0.0394(5) Uani 1.0 2 d . . .
O201 O 0.8916(2) 0.30257(9) -0.2660(2) 0.0625(8) Uani 1.0 2 d . . .
O202 O 0.94754(16) 0.03195(8) -0.33948(12) 0.0310(4) Uani 1.0 2 d . . .
N101 N 1.19582(18) 0.46724(8) 0.13242(13) 0.0223(4) Uani 1.0 2 d . . .
N102 N 1.16611(18) 0.16988(8) 0.17051(13) 0.0224(4) Uani 1.0 2 d . . .
N201 N 0.66252(19) 0.31223(8) -0.32219(13) 0.0232(4) Uani 1.0 2 d . . .
N202 N 0.71299(18) 0.01639(8) -0.38526(13) 0.0229(4) Uani 1.0 2 d . . .
C101 C 0.4266(2) 0.35307(10) -0.10844(14) 0.0220(5) Uani 1.0 2 d . . .
C102 C 0.4353(3) 0.29563(11) -0.10430(15) 0.0239(5) Uani 1.0 2 d . . .
C103 C 0.3177(3) 0.26424(11) -0.13588(16) 0.0252(5) Uani 1.0 2 d . . .
C104 C 0.1923(3) 0.28887(11) -0.17220(15) 0.0266(5) Uani 1.0 2 d . . .
C105 C 0.1844(2) 0.34522(11) -0.17711(14) 0.0248(5) Uani 1.0 2 d . . .
C106 C 0.3005(3) 0.37743(11) -0.14567(15) 0.0255(5) Uani 1.0 2 d . . .
C107 C 0.5484(3) 0.38404(10) -0.07223(15) 0.0248(5) Uani 1.0 2 d . . .
C108 C 0.6584(3) 0.40173(11) -0.03745(16) 0.0262(5) Uani 1.0 2 d . . .
C109 C 0.7947(3) 0.41904(10) 0.00517(15) 0.0237(5) Uani 1.0 2 d . . .
C110 C 0.9209(3) 0.39678(11) -0.02185(16) 0.0271(5) Uani 1.0 2 d . . .
C111 C 1.0532(3) 0.41194(11) 0.02019(15) 0.0269(5) Uani 1.0 2 d . . .
C112 C 1.0600(3) 0.44869(9) 0.09123(15) 0.0224(5) Uani 1.0 2 d . . .
C113 C 0.9347(3) 0.47076(11) 0.11956(17) 0.0265(5) Uani 1.0 2 d . . .
C114 C 0.8023(3) 0.45592(10) 0.07653(16) 0.0257(5) Uani 1.0 2 d . . .
C115 C 0.5649(3) 0.27009(11) -0.06758(16) 0.0257(5) Uani 1.0 2 d . . .
C116 C 0.6743(3) 0.25129(11) -0.03354(16) 0.0274(5) Uani 1.0 2 d . . .
C117 C 0.8014(3) 0.22955(10) 0.01509(16) 0.0238(5) Uani 1.0 2 d . . .
C118 C 0.9375(3) 0.23760(11) -0.01519(16) 0.0274(5) Uani 1.0 2 d . . .
C119 C 1.0585(3) 0.21820(11) 0.03572(16) 0.0268(5) Uani 1.0 2 d . . .
C120 C 1.0445(2) 0.19155(9) 0.11613(15) 0.0207(5) Uani 1.0 2 d . . .
C121 C 0.9096(3) 0.18281(11) 0.14505(15) 0.0240(5) Uani 1.0 2 d . . .
C122 C 0.7890(3) 0.20208(11) 0.09499(16) 0.0254(5) Uani 1.0 2 d . . .
C123 C 1.2857(3) 0.37392(10) 0.16503(15) 0.0229(5) Uani 1.0 2 d . . .
C124 C 1.1747(3) 0.35170(10) 0.21002(16) 0.0248(5) Uani 1.0 2 d . . .
C125 C 1.1674(3) 0.29605(10) 0.22320(16) 0.0252(5) Uani 1.0 2 d . . .
C126 C 1.2701(3) 0.26174(10) 0.19111(16) 0.0254(5) Uani 1.0 2 d . . .
C127 C 1.3796(3) 0.28360(11) 0.14600(16) 0.0269(5) Uani 1.0 2 d . . .
C128 C 1.3872(3) 0.33960(11) 0.13290(16) 0.0263(5) Uani 1.0 2 d . . .
C129 C 1.3089(3) 0.43412(10) 0.15665(15) 0.0232(5) Uani 1.0 2 d . . .
C130 C 1.2743(3) 0.20136(10) 0.20821(16) 0.0261(5) Uani 1.0 2 d . . .
C131 C 1.2196(3) 0.52728(10) 0.13007(17) 0.0269(5) Uani 1.0 2 d . . .
C132 C 1.2036(3) 0.54889(11) 0.03433(18) 0.0314(6) Uani 1.0 2 d . . .
C133 C 1.3028(3) 0.52234(12) -0.02744(19) 0.0367(6) Uani 1.0 2 d . . .
C134 C 1.2744(4) 0.54065(15) -0.1246(2) 0.0504(8) Uani 1.0 2 d . . .
C135 C 1.1690(3) 0.11068(10) 0.18543(17) 0.0279(5) Uani 1.0 2 d . . .
C136 C 1.1898(3) 0.07796(11) 0.0997(2) 0.0361(6) Uani 1.0 2 d . . .
C137 C 1.3403(3) 0.07604(12) 0.0699(3) 0.0429(7) Uani 1.0 2 d . . .
C138 C 1.4013(3) 0.12879(12) 0.0383(2) 0.0414(7) Uani 1.0 2 d . . .
C201 C -0.0609(2) 0.19046(10) -0.60881(15) 0.0227(5) Uani 1.0 2 d . . .
C202 C -0.1856(3) 0.22019(12) -0.63714(15) 0.0270(5) Uani 1.0 2 d . . .
C203 C -0.3054(3) 0.19344(11) -0.67467(15) 0.0264(5) Uani 1.0 2 d . . .
C204 C -0.3051(3) 0.13728(11) -0.68489(15) 0.0262(5) Uani 1.0 2 d . . .
C205 C -0.1838(3) 0.10721(11) -0.65613(15) 0.0249(5) Uani 1.0 2 d . . .
C206 C -0.0601(3) 0.13356(11) -0.61743(14) 0.0237(5) Uani 1.0 2 d . . .
C207 C 0.0644(3) 0.21805(11) -0.56937(15) 0.0261(5) Uani 1.0 2 d . . .
C208 C 0.1716(3) 0.23744(11) -0.53405(15) 0.0255(5) Uani 1.0 2 d . . .
C209 C 0.2976(3) 0.25896(10) -0.48423(15) 0.0224(5) Uani 1.0 2 d . . .
C210 C 0.4340(3) 0.25084(11) -0.51315(15) 0.0262(5) Uani 1.0 2 d . . .
C211 C 0.5545(3) 0.26893(10) -0.46066(16) 0.0249(5) Uani 1.0 2 d . . .
C212 C 0.5401(2) 0.29424(10) -0.37898(15) 0.0204(5) Uani 1.0 2 d . . .
C213 C 0.4041(2) 0.30339(10) -0.35034(15) 0.0231(5) Uani 1.0 2 d . . .
C214 C 0.2839(3) 0.28612(10) -0.40382(15) 0.0238(5) Uani 1.0 2 d . . .
C215 C 0.0658(3) 0.10430(10) -0.58412(16) 0.0256(5) Uani 1.0 2 d . . .
C216 C 0.1763(3) 0.08730(10) -0.54950(16) 0.0257(5) Uani 1.0 2 d . . .
C217 C 0.3124(3) 0.06874(10) -0.50807(15) 0.0243(5) Uani 1.0 2 d . . .
C218 C 0.3209(3) 0.02823(11) -0.44241(17) 0.0291(6) Uani 1.0 2 d . . .
C219 C 0.4517(3) 0.01193(10) -0.40103(17) 0.0269(5) Uani 1.0 2 d . . .
C220 C 0.5777(3) 0.03548(9) -0.42537(15) 0.0226(5) Uani 1.0 2 d . . .
C221 C 0.5705(3) 0.07558(10) -0.49197(15) 0.0242(5) Uani 1.0 2 d . . .
C222 C 0.4394(3) 0.09265(11) -0.53159(16) 0.0273(5) Uani 1.0 2 d . . .
C223 C 0.7803(3) 0.22206(10) -0.32189(17) 0.0268(5) Uani 1.0 2 d . . .
C224 C 0.6784(3) 0.18749(10) -0.29033(16) 0.0272(5) Uani 1.0 2 d . . .
C225 C 0.6882(3) 0.13147(10) -0.30354(15) 0.0244(5) Uani 1.0 2 d . . .
C226 C 0.8000(3) 0.10998(10) -0.34857(15) 0.0232(5) Uani 1.0 2 d . . .
C227 C 0.9004(3) 0.14496(11) -0.38050(16) 0.0271(5) Uani 1.0 2 d . . .
C228 C 0.8913(3) 0.20071(11) -0.36683(17) 0.0286(5) Uani 1.0 2 d . . .
C229 C 0.7819(3) 0.28208(11) -0.30234(19) 0.0326(6) Uani 1.0 2 d . . .
C230 C 0.8255(3) 0.05023(10) -0.35865(15) 0.0238(5) Uani 1.0 2 d . . .
C231 C 0.6651(3) 0.36926(10) -0.29015(17) 0.0280(5) Uani 1.0 2 d . . .
C232 C 0.7230(3) 0.40853(12) -0.3552(2) 0.0409(7) Uani 1.0 2 d . . .
C233 C 0.7316(4) 0.46628(13) -0.3154(3) 0.0503(8) Uani 1.0 2 d . . .
C234 C 0.5868(4) 0.49029(13) -0.2991(3) 0.0544(9) Uani 1.0 2 d . . .
C235 C 0.7380(3) -0.04298(10) -0.38691(16) 0.0269(5) Uani 1.0 2 d . . .
C236 C 0.7425(3) -0.06491(12) -0.48105(19) 0.0371(6) Uani 1.0 2 d . . .
C237 C 0.8585(4) -0.03995(13) -0.5335(2) 0.0445(7) Uani 1.0 2 d . . .
C238 C 0.8549(4) -0.05904(17) -0.6297(3) 0.0595(9) Uani 1.0 2 d . . .
C301 C 0.6947(3) 0.37932(12) 0.26892(18) 0.0320(6) Uani 1.0 2 d . . .
C401 C 0.2072(3) 0.10493(12) -0.24772(18) 0.0327(6) Uani 1.0 2 d . . .
H13A H 1.3168 0.5357 0.1576 0.0323 Uiso 1.0 2 calc R . .
H13B H 1.1497 0.5457 0.1659 0.0323 Uiso 1.0 2 calc R . .
H13C H 1.1036 0.5432 0.0092 0.0377 Uiso 1.0 2 calc R . .
H13D H 1.2219 0.5887 0.0357 0.0377 Uiso 1.0 2 calc R . .
H13E H 1.2915 0.4823 -0.0244 0.0440 Uiso 1.0 2 calc R . .
H13F H 1.4030 0.5312 -0.0061 0.0440 Uiso 1.0 2 calc R . .
H13G H 1.0780 0.0994 0.2090 0.0335 Uiso 1.0 2 calc R . .
H13H H 1.2477 0.1018 0.2316 0.0335 Uiso 1.0 2 calc R . .
H13I H 1.1580 0.0400 0.1090 0.0434 Uiso 1.0 2 calc R . .
H13J H 1.1259 0.0935 0.0500 0.0434 Uiso 1.0 2 calc R . .
H13K H 1.4049 0.0622 0.1208 0.0515 Uiso 1.0 2 calc R . .
H13L H 1.3416 0.0491 0.0205 0.0515 Uiso 1.0 2 calc R . .
H13M H 1.2872 0.5802 -0.1282 0.0605 Uiso 1.0 2 calc R . .
H13N H 1.1762 0.5311 -0.1466 0.0605 Uiso 1.0 2 calc R . .
H13O H 1.3416 0.5224 -0.1615 0.0605 Uiso 1.0 2 calc R . .
H13P H 1.4028 0.1559 0.0867 0.0496 Uiso 1.0 2 calc R . .
H13Q H 1.3417 0.1422 -0.0142 0.0496 Uiso 1.0 2 calc R . .
H13R H 1.4989 0.1226 0.0219 0.0496 Uiso 1.0 2 calc R . .
H23A H 0.7245 0.3714 -0.2322 0.0335 Uiso 1.0 2 calc R . .
H23B H 0.5666 0.3804 -0.2792 0.0335 Uiso 1.0 2 calc R . .
H23C H 0.6601 0.4087 -0.4119 0.0490 Uiso 1.0 2 calc R . .
H23D H 0.8195 0.3966 -0.3691 0.0490 Uiso 1.0 2 calc R . .
H23E H 0.7921 0.4654 -0.2578 0.0603 Uiso 1.0 2 calc R . .
H23F H 0.7790 0.4905 -0.3569 0.0603 Uiso 1.0 2 calc R . .
H23G H 0.6609 -0.0617 -0.3576 0.0323 Uiso 1.0 2 calc R . .
H23H H 0.8298 -0.0513 -0.3519 0.0323 Uiso 1.0 2 calc R . .
H23I H 0.6484 -0.0584 -0.5146 0.0445 Uiso 1.0 2 calc R . .
H23J H 0.7574 -0.1049 -0.4776 0.0445 Uiso 1.0 2 calc R . .
H23K H 0.8482 0.0002 -0.5331 0.0534 Uiso 1.0 2 calc R . .
H23L H 0.9532 -0.0490 -0.5026 0.0534 Uiso 1.0 2 calc R . .
H23M H 0.5404 0.4673 -0.2565 0.0653 Uiso 1.0 2 calc R . .
H23N H 0.5267 0.4920 -0.3560 0.0653 Uiso 1.0 2 calc R . .
H23O H 0.5998 0.5271 -0.2743 0.0653 Uiso 1.0 2 calc R . .
H23P H 0.7631 -0.0490 -0.6617 0.0714 Uiso 1.0 2 calc R . .
H23Q H 0.8662 -0.0988 -0.6309 0.0714 Uiso 1.0 2 calc R . .
H23R H 0.9331 -0.0418 -0.6589 0.0714 Uiso 1.0 2 calc R . .
H103 H 0.3233 0.2256 -0.1326 0.0302 Uiso 1.0 2 calc R . .
H104 H 0.1126 0.2672 -0.1935 0.0319 Uiso 1.0 2 calc R . .
H105 H 0.0989 0.3621 -0.2022 0.0298 Uiso 1.0 2 calc R . .
H106 H 0.2940 0.4160 -0.1496 0.0306 Uiso 1.0 2 calc R . .
H110 H 0.9166 0.3710 -0.0695 0.0325 Uiso 1.0 2 calc R . .
H111 H 1.1387 0.3972 0.0003 0.0323 Uiso 1.0 2 calc R . .
H113 H 0.9392 0.4959 0.1681 0.0318 Uiso 1.0 2 calc R . .
H114 H 0.7169 0.4710 0.0960 0.0308 Uiso 1.0 2 calc R . .
H118 H 0.9472 0.2562 -0.0702 0.0328 Uiso 1.0 2 calc R . .
H119 H 1.1507 0.2233 0.0151 0.0322 Uiso 1.0 2 calc R . .
H121 H 0.9000 0.1635 0.1994 0.0288 Uiso 1.0 2 calc R . .
H122 H 0.6971 0.1964 0.1156 0.0305 Uiso 1.0 2 calc R . .
H124 H 1.1041 0.3749 0.2316 0.0298 Uiso 1.0 2 calc R . .
H125 H 1.0922 0.2811 0.2542 0.0302 Uiso 1.0 2 calc R . .
H127 H 1.4497 0.2603 0.1240 0.0323 Uiso 1.0 2 calc R . .
H128 H 1.4625 0.3545 0.1017 0.0316 Uiso 1.0 2 calc R . .
H202 H -0.1869 0.2587 -0.6303 0.0324 Uiso 1.0 2 calc R . .
H203 H -0.3889 0.2137 -0.6937 0.0317 Uiso 1.0 2 calc R . .
H204 H -0.3878 0.1193 -0.7116 0.0314 Uiso 1.0 2 calc R . .
H205 H -0.1845 0.0687 -0.6627 0.0299 Uiso 1.0 2 calc R . .
H210 H 0.4444 0.2329 -0.5687 0.0314 Uiso 1.0 2 calc R . .
H211 H 0.6470 0.2639 -0.4809 0.0298 Uiso 1.0 2 calc R . .
H213 H 0.3938 0.3213 -0.2948 0.0278 Uiso 1.0 2 calc R . .
H214 H 0.1913 0.2930 -0.3851 0.0286 Uiso 1.0 2 calc R . .
H218 H 0.2356 0.0115 -0.4258 0.0349 Uiso 1.0 2 calc R . .
H219 H 0.4554 -0.0154 -0.3558 0.0323 Uiso 1.0 2 calc R . .
H221 H 0.6561 0.0912 -0.5102 0.0291 Uiso 1.0 2 calc R . .
H222 H 0.4356 0.1209 -0.5752 0.0327 Uiso 1.0 2 calc R . .
H224 H 0.6021 0.2021 -0.2598 0.0327 Uiso 1.0 2 calc R . .
H225 H 0.6187 0.1078 -0.2819 0.0293 Uiso 1.0 2 calc R . .
H227 H 0.9760 0.1306 -0.4119 0.0325 Uiso 1.0 2 calc R . .
H228 H 0.9611 0.2243 -0.3883 0.0343 Uiso 1.0 2 calc R . .
H301 H 0.6316 0.4043 0.2302 0.0384 Uiso 1.0 2 calc R . .
H401 H 0.1445 0.0812 -0.2889 0.0393 Uiso 1.0 2 calc R . .


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl31 0.0432(4) 0.0452(5) 0.0460(4) 0.0076(3) 0.0170(3) 0.0078(4)
Cl32 0.0388(4) 0.0589(6) 0.0530(5) -0.0053(4) 0.0048(3) -0.0228(4)
Cl33 0.0365(3) 0.0338(4) 0.0376(4) 0.0047(3) 0.0058(3) -0.0036(3)
Cl41 0.0355(3) 0.0471(5) 0.0389(4) -0.0062(3) 0.0080(3) -0.0018(3)
Cl42 0.0382(3) 0.0466(5) 0.0429(4) 0.0028(3) 0.0030(3) 0.0141(4)
Cl43 0.0386(3) 0.0354(4) 0.0381(4) -0.0063(3) 0.0046(3) 0.0079(3)
O101 0.0205(7) 0.0296(11) 0.0421(11) -0.0060(7) -0.0051(7) 0.0020(8)
O102 0.0263(9) 0.0322(11) 0.0565(13) 0.0020(8) -0.0163(9) 0.0049(10)
O201 0.0320(10) 0.0301(12) 0.117(3) -0.0014(9) -0.0393(12) -0.0086(13)
O202 0.0231(8) 0.0305(11) 0.0384(10) 0.0062(7) -0.0045(7) -0.0013(8)
N101 0.0193(8) 0.0204(10) 0.0262(10) -0.0036(7) -0.0035(7) -0.0018(8)
N102 0.0178(8) 0.0207(11) 0.0279(10) 0.0045(7) -0.0033(7) 0.0036(8)
N201 0.0204(9) 0.0184(10) 0.0299(10) -0.0016(7) -0.0035(8) -0.0018(8)
N202 0.0211(8) 0.0209(10) 0.0262(10) 0.0027(7) -0.0017(7) 0.0019(8)
C101 0.0176(9) 0.0296(13) 0.0184(10) -0.0022(9) 0.0000(8) -0.0013(9)
C102 0.0197(10) 0.0334(14) 0.0181(10) 0.0016(9) -0.0007(8) 0.0015(9)
C103 0.0225(10) 0.0259(14) 0.0267(11) -0.0029(9) -0.0005(9) 0.0046(10)
C104 0.0170(9) 0.0380(15) 0.0242(11) -0.0052(10) -0.0008(8) -0.0002(10)
C105 0.0182(9) 0.0368(15) 0.0192(11) 0.0039(9) 0.0003(8) -0.0002(10)
C106 0.0228(10) 0.0308(14) 0.0228(11) 0.0039(9) 0.0017(8) -0.0016(10)
C107 0.0221(10) 0.0312(14) 0.0207(11) 0.0001(9) -0.0007(8) 0.0009(10)
C108 0.0242(10) 0.0286(13) 0.0253(11) -0.0013(9) 0.0001(9) -0.0002(10)
C109 0.0203(9) 0.0242(12) 0.0259(11) -0.0045(9) -0.0022(8) 0.0032(10)
C110 0.0262(11) 0.0313(14) 0.0231(11) -0.0050(10) -0.0024(9) -0.0058(10)
C111 0.0208(10) 0.0340(15) 0.0257(11) -0.0017(9) 0.0011(9) -0.0036(10)
C112 0.0211(10) 0.0194(11) 0.0257(11) -0.0013(8) -0.0037(8) 0.0007(9)
C113 0.0256(10) 0.0236(12) 0.0297(12) -0.0010(9) -0.0009(9) -0.0054(10)
C114 0.0240(10) 0.0222(13) 0.0305(12) 0.0000(9) -0.0001(9) -0.0028(10)
C115 0.0222(10) 0.0290(14) 0.0251(12) -0.0011(10) -0.0019(9) 0.0013(10)
C116 0.0243(11) 0.0302(14) 0.0270(12) -0.0008(10) -0.0024(9) 0.0004(10)
C117 0.0210(10) 0.0221(12) 0.0276(12) 0.0021(9) -0.0023(9) -0.0004(10)
C118 0.0238(10) 0.0320(15) 0.0261(12) 0.0023(10) 0.0008(9) 0.0084(10)
C119 0.0189(10) 0.0328(15) 0.0289(12) 0.0013(9) 0.0033(9) 0.0059(11)
C120 0.0180(9) 0.0199(12) 0.0238(11) 0.0009(8) -0.0012(8) -0.0010(9)
C121 0.0205(10) 0.0262(13) 0.0251(11) -0.0009(9) -0.0001(9) 0.0022(10)
C122 0.0173(9) 0.0310(14) 0.0278(12) -0.0017(9) 0.0011(8) -0.0006(10)
C123 0.0186(9) 0.0261(13) 0.0231(11) -0.0008(9) -0.0036(8) -0.0007(9)
C124 0.0207(10) 0.0235(12) 0.0303(12) 0.0016(9) 0.0023(9) -0.0014(10)
C125 0.0193(10) 0.0248(13) 0.0312(12) -0.0016(9) 0.0009(9) 0.0007(10)
C126 0.0200(10) 0.0269(14) 0.0281(12) 0.0008(9) -0.0037(9) -0.0011(10)
C127 0.0202(10) 0.0293(14) 0.0312(12) 0.0027(9) 0.0016(9) -0.0054(10)
C128 0.0198(10) 0.0312(14) 0.0276(12) -0.0026(9) 0.0001(8) -0.0003(10)
C129 0.0217(10) 0.0258(13) 0.0217(11) -0.0021(9) -0.0008(8) 0.0013(9)
C130 0.0189(10) 0.0271(13) 0.0314(12) 0.0001(9) -0.0026(9) 0.0003(10)
C131 0.0252(10) 0.0208(13) 0.0339(13) -0.0038(9) -0.0025(9) -0.0043(10)
C132 0.0328(12) 0.0224(13) 0.0385(14) -0.0031(10) 0.0003(10) 0.0031(11)
C133 0.0452(14) 0.0294(14) 0.0365(15) -0.0024(11) 0.0093(11) 0.0052(11)
C134 0.0634(19) 0.0479(19) 0.0413(17) 0.0009(15) 0.0121(14) 0.0063(14)
C135 0.0264(11) 0.0216(12) 0.0352(13) 0.0030(9) -0.0009(9) 0.0086(10)
C136 0.0367(12) 0.0248(13) 0.0470(16) -0.0016(10) 0.0034(11) -0.0020(12)
C137 0.0417(14) 0.0342(16) 0.0539(18) 0.0048(12) 0.0093(12) -0.0015(13)
C138 0.0366(13) 0.0411(16) 0.0473(16) -0.0002(12) 0.0084(11) -0.0062(13)
C201 0.0184(10) 0.0295(13) 0.0197(10) -0.0005(9) -0.0011(8) -0.0002(9)
C202 0.0240(10) 0.0343(15) 0.0222(11) 0.0039(10) -0.0009(9) -0.0003(10)
C203 0.0168(9) 0.0406(16) 0.0215(11) 0.0060(10) -0.0005(8) -0.0008(10)
C204 0.0180(9) 0.0365(15) 0.0241(11) -0.0061(9) 0.0014(8) -0.0006(10)
C205 0.0234(10) 0.0286(13) 0.0225(11) -0.0045(9) 0.0006(8) 0.0021(9)
C206 0.0207(10) 0.0308(14) 0.0191(10) -0.0008(9) -0.0001(8) 0.0013(9)
C207 0.0223(10) 0.0317(14) 0.0239(11) -0.0008(9) 0.0006(9) 0.0017(10)
C208 0.0250(11) 0.0278(14) 0.0233(11) -0.0006(10) -0.0014(9) 0.0006(10)
C209 0.0193(10) 0.0243(13) 0.0223(11) -0.0035(8) -0.0050(8) 0.0024(9)
C210 0.0239(10) 0.0335(14) 0.0209(11) -0.0001(9) 0.0005(9) -0.0045(10)
C211 0.0170(9) 0.0290(14) 0.0283(12) 0.0002(9) 0.0000(8) -0.0024(10)
C212 0.0188(9) 0.0191(11) 0.0223(11) -0.0010(8) -0.0037(8) 0.0002(9)
C213 0.0221(10) 0.0241(13) 0.0233(11) -0.0020(9) 0.0020(8) -0.0026(9)
C214 0.0187(10) 0.0255(13) 0.0274(12) -0.0009(9) 0.0019(8) -0.0031(10)
C215 0.0268(11) 0.0267(13) 0.0234(11) -0.0005(9) 0.0030(9) 0.0017(9)
C216 0.0228(10) 0.0290(13) 0.0246(11) 0.0012(9) -0.0019(9) -0.0001(10)
C217 0.0225(10) 0.0264(13) 0.0234(11) 0.0037(9) -0.0012(8) -0.0013(10)
C218 0.0201(10) 0.0300(14) 0.0369(14) -0.0020(9) 0.0003(9) 0.0038(11)
C219 0.0268(11) 0.0217(12) 0.0313(13) -0.0006(9) -0.0024(9) 0.0078(10)
C220 0.0210(10) 0.0205(11) 0.0255(11) 0.0034(8) -0.0036(8) -0.0003(9)
C221 0.0223(10) 0.0257(13) 0.0243(11) 0.0023(9) -0.0007(8) 0.0028(10)
C222 0.0295(11) 0.0281(14) 0.0238(12) 0.0033(9) -0.0004(9) 0.0047(10)
C223 0.0198(10) 0.0218(13) 0.0366(13) -0.0007(9) -0.0100(9) 0.0013(10)
C224 0.0241(10) 0.0261(13) 0.0308(12) 0.0039(9) -0.0017(9) -0.0030(10)
C225 0.0211(10) 0.0228(12) 0.0289(12) 0.0014(9) 0.0006(9) 0.0039(10)
C226 0.0206(10) 0.0281(13) 0.0201(10) 0.0034(9) -0.0025(8) 0.0015(9)
C227 0.0192(10) 0.0331(14) 0.0286(12) -0.0001(9) 0.0003(8) 0.0013(10)
C228 0.0203(10) 0.0289(14) 0.0356(13) -0.0019(9) -0.0039(9) 0.0048(11)
C229 0.0258(11) 0.0223(13) 0.0474(16) -0.0014(10) -0.0107(10) 0.0011(11)
C230 0.0246(10) 0.0248(13) 0.0220(11) 0.0048(9) 0.0007(9) 0.0015(9)
C231 0.0270(11) 0.0216(12) 0.0344(13) -0.0050(9) -0.0021(9) -0.0040(10)
C232 0.0463(15) 0.0297(15) 0.0483(17) -0.0039(12) 0.0137(12) 0.0040(13)
C233 0.0561(17) 0.0279(15) 0.065(3) -0.0127(13) -0.0072(15) 0.0049(14)
C234 0.075(3) 0.0275(16) 0.059(2) 0.0001(14) -0.0023(17) -0.0047(14)
C235 0.0277(10) 0.0208(13) 0.0314(12) 0.0047(9) -0.0015(9) 0.0039(10)
C236 0.0417(14) 0.0278(14) 0.0406(15) 0.0063(11) -0.0037(11) -0.0062(12)
C237 0.0577(17) 0.0377(17) 0.0392(16) 0.0004(13) 0.0107(13) -0.0064(13)
C238 0.074(3) 0.061(3) 0.0451(19) 0.0032(18) 0.0144(16) -0.0134(17)
C301 0.0286(11) 0.0319(14) 0.0353(13) 0.0037(10) 0.0014(10) 0.0004(11)
C401 0.0331(12) 0.0313(15) 0.0337(13) -0.0070(10) 0.0021(10) 0.0014(11)

#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl31 C301 1.766(3) yes . .
Cl32 C301 1.771(3) yes . .
Cl33 C301 1.751(3) yes . .
Cl41 C401 1.769(3) yes . .
Cl42 C401 1.769(3) yes . .
Cl43 C401 1.755(3) yes . .
O101 C129 1.240(3) yes . .
O102 C130 1.235(3) yes . .
O201 C229 1.229(4) yes . .
O202 C230 1.240(3) yes . .
N101 C112 1.440(3) yes . .
N101 C129 1.360(3) yes . .
N101 C131 1.490(4) yes . .
N102 C120 1.444(3) yes . .
N102 C130 1.358(3) yes . .
N102 C135 1.468(4) yes . .
N201 C212 1.437(3) yes . .
N201 C229 1.353(3) yes . .
N201 C231 1.477(4) yes . .
N202 C220 1.434(3) yes . .
N202 C230 1.374(3) yes . .
N202 C235 1.475(4) yes . .
C101 C102 1.412(4) yes . .
C101 C106 1.397(3) yes . .
C101 C107 1.438(3) yes . .
C102 C103 1.394(4) yes . .
C102 C115 1.434(4) yes . .
C103 C104 1.391(4) yes . .
C104 C105 1.385(4) yes . .
C105 C106 1.394(4) yes . .
C107 C108 1.196(3) yes . .
C108 C109 1.442(3) yes . .
C109 C110 1.394(4) yes . .
C109 C114 1.395(4) yes . .
C110 C111 1.393(3) yes . .
C111 C112 1.389(4) yes . .
C112 C113 1.392(4) yes . .
C113 C114 1.397(3) yes . .
C115 C116 1.197(4) yes . .
C116 C117 1.444(4) yes . .
C117 C118 1.404(4) yes . .
C117 C122 1.384(4) yes . .
C118 C119 1.394(4) yes . .
C119 C120 1.383(4) yes . .
C120 C121 1.387(3) yes . .
C121 C122 1.385(3) yes . .
C123 C124 1.397(4) yes . .
C123 C128 1.387(4) yes . .
C123 C129 1.499(4) yes . .
C124 C125 1.381(4) yes . .
C125 C126 1.394(4) yes . .
C126 C127 1.383(4) yes . .
C126 C130 1.502(4) yes . .
C127 C128 1.390(4) yes . .
C131 C132 1.520(4) yes . .
C132 C133 1.512(4) yes . .
C133 C134 1.520(5) yes . .
C135 C136 1.537(4) yes . .
C136 C137 1.516(4) yes . .
C137 C138 1.506(5) yes . .
C201 C202 1.412(4) yes . .
C201 C206 1.401(4) yes . .
C201 C207 1.438(3) yes . .
C202 C203 1.378(4) yes . .
C203 C204 1.385(4) yes . .
C204 C205 1.393(4) yes . .
C205 C206 1.408(4) yes . .
C206 C215 1.433(4) yes . .
C207 C208 1.193(4) yes . .
C208 C209 1.442(3) yes . .
C209 C210 1.399(4) yes . .
C209 C214 1.388(4) yes . .
C210 C211 1.392(3) yes . .
C211 C212 1.385(4) yes . .
C212 C213 1.398(3) yes . .
C213 C214 1.391(3) yes . .
C215 C216 1.194(4) yes . .
C216 C217 1.444(3) yes . .
C217 C218 1.393(4) yes . .
C217 C222 1.399(4) yes . .
C218 C219 1.385(3) yes . .
C219 C220 1.391(4) yes . .
C220 C221 1.396(4) yes . .
C221 C222 1.383(4) yes . .
C223 C224 1.390(4) yes . .
C223 C228 1.388(4) yes . .
C223 C229 1.500(4) yes . .
C224 C225 1.392(4) yes . .
C225 C226 1.396(4) yes . .
C226 C227 1.388(4) yes . .
C226 C230 1.494(4) yes . .
C227 C228 1.386(4) yes . .
C231 C232 1.502(4) yes . .
C232 C233 1.535(5) yes . .
C233 C234 1.519(5) yes . .
C235 C236 1.509(4) yes . .
C236 C237 1.523(5) yes . .
C237 C238 1.507(5) yes . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .
C105 H105 0.950 no . .
C106 H106 0.950 no . .
C110 H110 0.950 no . .
C111 H111 0.950 no . .
C113 H113 0.950 no . .
C114 H114 0.950 no . .
C118 H118 0.950 no . .
C119 H119 0.950 no . .
C121 H121 0.950 no . .
C122 H122 0.950 no . .
C124 H124 0.950 no . .
C125 H125 0.950 no . .
C127 H127 0.950 no . .
C128 H128 0.950 no . .
C131 H13A 0.990 no . .
C131 H13B 0.990 no . .
C132 H13C 0.990 no . .
C132 H13D 0.990 no . .
C133 H13E 0.990 no . .
C133 H13F 0.990 no . .
C134 H13M 0.980 no . .
C134 H13N 0.980 no . .
C134 H13O 0.980 no . .
C135 H13G 0.990 no . .
C135 H13H 0.990 no . .
C136 H13I 0.990 no . .
C136 H13J 0.990 no . .
C137 H13K 0.990 no . .
C137 H13L 0.990 no . .
C138 H13P 0.980 no . .
C138 H13Q 0.980 no . .
C138 H13R 0.980 no . .
C202 H202 0.950 no . .
C203 H203 0.950 no . .
C204 H204 0.950 no . .
C205 H205 0.950 no . .
C210 H210 0.950 no . .
C211 H211 0.950 no . .
C213 H213 0.950 no . .
C214 H214 0.950 no . .
C218 H218 0.950 no . .
C219 H219 0.950 no . .
C221 H221 0.950 no . .
C222 H222 0.950 no . .
C224 H224 0.950 no . .
C225 H225 0.950 no . .
C227 H227 0.950 no . .
C228 H228 0.950 no . .
C231 H23A 0.990 no . .
C231 H23B 0.990 no . .
C232 H23C 0.990 no . .
C232 H23D 0.990 no . .
C233 H23E 0.990 no . .
C233 H23F 0.990 no . .
C234 H23M 0.980 no . .
C234 H23N 0.980 no . .
C234 H23O 0.980 no . .
C235 H23G 0.990 no . .
C235 H23H 0.990 no . .
C236 H23I 0.990 no . .
C236 H23J 0.990 no . .
C237 H23K 0.990 no . .
C237 H23L 0.990 no . .
C238 H23P 0.980 no . .
C238 H23Q 0.980 no . .
C238 H23R 0.980 no . .
C301 H301 1.000 no . .
C401 H401 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C112 N101 C129 124.5(2) yes . . .
C112 N101 C131 115.51(17) yes . . .
C129 N101 C131 118.78(18) yes . . .
C120 N102 C130 123.4(2) yes . . .
C120 N102 C135 116.90(18) yes . . .
C130 N102 C135 119.70(18) yes . . .
C212 N201 C229 124.5(2) yes . . .
C212 N201 C231 118.13(18) yes . . .
C229 N201 C231 117.12(19) yes . . .
C220 N202 C230 123.6(2) yes . . .
C220 N202 C235 116.82(18) yes . . .
C230 N202 C235 118.78(18) yes . . .
C102 C101 C106 119.2(2) yes . . .
C102 C101 C107 117.97(19) yes . . .
C106 C101 C107 122.8(3) yes . . .
C101 C102 C103 119.7(2) yes . . .
C101 C102 C115 119.8(2) yes . . .
C103 C102 C115 120.6(3) yes . . .
C102 C103 C104 120.7(3) yes . . .
C103 C104 C105 119.6(2) yes . . .
C104 C105 C106 120.7(2) yes . . .
C101 C106 C105 120.2(3) yes . . .
C101 C107 C108 169.3(3) yes . . .
C107 C108 C109 175.8(3) yes . . .
C108 C109 C110 120.0(3) yes . . .
C108 C109 C114 120.9(2) yes . . .
C110 C109 C114 119.0(2) yes . . .
C109 C110 C111 120.7(3) yes . . .
C110 C111 C112 119.9(2) yes . . .
N101 C112 C111 120.82(19) yes . . .
N101 C112 C113 119.1(2) yes . . .
C111 C112 C113 119.9(2) yes . . .
C112 C113 C114 120.0(3) yes . . .
C109 C114 C113 120.4(3) yes . . .
C102 C115 C116 176.2(3) yes . . .
C115 C116 C117 175.0(3) yes . . .
C116 C117 C118 121.4(3) yes . . .
C116 C117 C122 119.1(2) yes . . .
C118 C117 C122 119.5(2) yes . . .
C117 C118 C119 119.8(3) yes . . .
C118 C119 C120 120.1(2) yes . . .
N102 C120 C119 122.22(19) yes . . .
N102 C120 C121 117.7(2) yes . . .
C119 C120 C121 120.0(2) yes . . .
C120 C121 C122 120.3(3) yes . . .
C117 C122 C121 120.4(2) yes . . .
C124 C123 C128 119.4(3) yes . . .
C124 C123 C129 122.9(2) yes . . .
C128 C123 C129 117.4(2) yes . . .
C123 C124 C125 120.1(3) yes . . .
C124 C125 C126 120.2(3) yes . . .
C125 C126 C127 119.8(3) yes . . .
C125 C126 C130 123.1(2) yes . . .
C127 C126 C130 117.0(2) yes . . .
C126 C127 C128 120.0(3) yes . . .
C123 C128 C127 120.4(3) yes . . .
O101 C129 N101 121.7(3) yes . . .
O101 C129 C123 118.6(2) yes . . .
N101 C129 C123 119.66(19) yes . . .
O102 C130 N102 121.5(3) yes . . .
O102 C130 C126 119.7(2) yes . . .
N102 C130 C126 118.79(19) yes . . .
N101 C131 C132 111.3(2) yes . . .
C131 C132 C133 114.0(3) yes . . .
C132 C133 C134 112.8(3) yes . . .
N102 C135 C136 113.0(2) yes . . .
C135 C136 C137 116.6(3) yes . . .
C136 C137 C138 116.9(3) yes . . .
C202 C201 C206 119.8(2) yes . . .
C202 C201 C207 120.5(3) yes . . .
C206 C201 C207 119.7(2) yes . . .
C201 C202 C203 120.1(3) yes . . .
C202 C203 C204 120.6(3) yes . . .
C203 C204 C205 120.1(2) yes . . .
C204 C205 C206 120.4(3) yes . . .
C201 C206 C205 118.9(2) yes . . .
C201 C206 C215 118.5(2) yes . . .
C205 C206 C215 122.5(3) yes . . .
C201 C207 C208 175.3(3) yes . . .
C207 C208 C209 175.1(3) yes . . .
C208 C209 C210 121.3(2) yes . . .
C208 C209 C214 119.3(2) yes . . .
C210 C209 C214 119.3(2) yes . . .
C209 C210 C211 120.1(3) yes . . .
C210 C211 C212 120.2(2) yes . . .
N201 C212 C211 121.58(19) yes . . .
N201 C212 C213 118.3(2) yes . . .
C211 C212 C213 120.10(19) yes . . .
C212 C213 C214 119.4(2) yes . . .
C209 C214 C213 120.8(2) yes . . .
C206 C215 C216 169.8(3) yes . . .
C215 C216 C217 177.8(3) yes . . .
C216 C217 C218 121.4(2) yes . . .
C216 C217 C222 120.1(3) yes . . .
C218 C217 C222 118.5(2) yes . . .
C217 C218 C219 121.0(3) yes . . .
C218 C219 C220 120.2(3) yes . . .
N202 C220 C219 119.8(2) yes . . .
N202 C220 C221 120.97(19) yes . . .
C219 C220 C221 119.2(2) yes . . .
C220 C221 C222 120.3(2) yes . . .
C217 C222 C221 120.7(3) yes . . .
C224 C223 C228 120.0(3) yes . . .
C224 C223 C229 121.9(3) yes . . .
C228 C223 C229 118.0(3) yes . . .
C223 C224 C225 119.9(3) yes . . .
C224 C225 C226 120.1(3) yes . . .
C225 C226 C227 119.5(3) yes . . .
C225 C226 C230 123.5(2) yes . . .
C227 C226 C230 116.9(2) yes . . .
C226 C227 C228 120.4(3) yes . . .
C223 C228 C227 120.1(3) yes . . .
O201 C229 N201 121.3(3) yes . . .
O201 C229 C223 118.7(3) yes . . .
N201 C229 C223 119.9(2) yes . . .
O202 C230 N202 121.3(3) yes . . .
O202 C230 C226 118.9(2) yes . . .
N202 C230 C226 119.71(19) yes . . .
N201 C231 C232 113.2(3) yes . . .
C231 C232 C233 110.6(3) yes . . .
C232 C233 C234 113.6(3) yes . . .
N202 C235 C236 112.6(2) yes . . .
C235 C236 C237 114.5(3) yes . . .
C236 C237 C238 114.0(3) yes . . .
Cl31 C301 Cl32 110.19(15) yes . . .
Cl31 C301 Cl33 111.11(17) yes . . .
Cl32 C301 Cl33 110.24(14) yes . . .
Cl41 C401 Cl42 110.49(15) yes . . .
Cl41 C401 Cl43 110.72(16) yes . . .
Cl42 C401 Cl43 110.28(14) yes . . .
C102 C103 H103 119.639 no . . .
C104 C103 H103 119.643 no . . .
C103 C104 H104 120.203 no . . .
C105 C104 H104 120.226 no . . .
C104 C105 H105 119.666 no . . .
C106 C105 H105 119.652 no . . .
C101 C106 H106 119.920 no . . .
C105 C106 H106 119.928 no . . .
C109 C110 H110 119.637 no . . .
C111 C110 H110 119.626 no . . .
C110 C111 H111 120.049 no . . .
C112 C111 H111 120.050 no . . .
C112 C113 H113 120.025 no . . .
C114 C113 H113 120.015 no . . .
C109 C114 H114 119.786 no . . .
C113 C114 H114 119.804 no . . .
C117 C118 H118 120.129 no . . .
C119 C118 H118 120.120 no . . .
C118 C119 H119 119.948 no . . .
C120 C119 H119 119.948 no . . .
C120 C121 H121 119.877 no . . .
C122 C121 H121 119.871 no . . .
C117 C122 H122 119.791 no . . .
C121 C122 H122 119.784 no . . .
C123 C124 H124 119.937 no . . .
C125 C124 H124 119.944 no . . .
C124 C125 H125 119.898 no . . .
C126 C125 H125 119.882 no . . .
C126 C127 H127 119.977 no . . .
C128 C127 H127 119.983 no . . .
C123 C128 H128 119.804 no . . .
C127 C128 H128 119.810 no . . .
N101 C131 H13A 109.368 no . . .
N101 C131 H13B 109.360 no . . .
C132 C131 H13A 109.368 no . . .
C132 C131 H13B 109.364 no . . .
H13A C131 H13B 107.993 no . . .
C131 C132 H13C 108.746 no . . .
C131 C132 H13D 108.749 no . . .
C133 C132 H13C 108.749 no . . .
C133 C132 H13D 108.746 no . . .
H13C C132 H13D 107.652 no . . .
C132 C133 H13E 109.020 no . . .
C132 C133 H13F 109.025 no . . .
C134 C133 H13E 109.025 no . . .
C134 C133 H13F 109.022 no . . .
H13E C133 H13F 107.796 no . . .
C133 C134 H13M 109.476 no . . .
C133 C134 H13N 109.467 no . . .
C133 C134 H13O 109.463 no . . .
H13M C134 H13N 109.475 no . . .
H13M C134 H13O 109.478 no . . .
H13N C134 H13O 109.469 no . . .
N102 C135 H13G 108.963 no . . .
N102 C135 H13H 108.963 no . . .
C136 C135 H13G 108.978 no . . .
C136 C135 H13H 108.983 no . . .
H13G C135 H13H 107.775 no . . .
C135 C136 H13I 108.138 no . . .
C135 C136 H13J 108.150 no . . .
C137 C136 H13I 108.144 no . . .
C137 C136 H13J 108.134 no . . .
H13I C136 H13J 107.314 no . . .
C136 C137 H13K 108.064 no . . .
C136 C137 H13L 108.062 no . . .
C138 C137 H13K 108.068 no . . .
C138 C137 H13L 108.062 no . . .
H13K C137 H13L 107.282 no . . .
C137 C138 H13P 109.470 no . . .
C137 C138 H13Q 109.463 no . . .
C137 C138 H13R 109.471 no . . .
H13P C138 H13Q 109.479 no . . .
H13P C138 H13R 109.476 no . . .
H13Q C138 H13R 109.469 no . . .
C201 C202 H202 119.945 no . . .
C203 C202 H202 119.941 no . . .
C202 C203 H203 119.700 no . . .
C204 C203 H203 119.697 no . . .
C203 C204 H204 119.956 no . . .
C205 C204 H204 119.977 no . . .
C204 C205 H205 119.775 no . . .
C206 C205 H205 119.779 no . . .
C209 C210 H210 119.967 no . . .
C211 C210 H210 119.967 no . . .
C210 C211 H211 119.908 no . . .
C212 C211 H211 119.910 no . . .
C212 C213 H213 120.274 no . . .
C214 C213 H213 120.277 no . . .
C209 C214 H214 119.582 no . . .
C213 C214 H214 119.594 no . . .
C217 C218 H218 119.499 no . . .
C219 C218 H218 119.499 no . . .
C218 C219 H219 119.873 no . . .
C220 C219 H219 119.877 no . . .
C220 C221 H221 119.834 no . . .
C222 C221 H221 119.836 no . . .
C217 C222 H222 119.639 no . . .
C221 C222 H222 119.643 no . . .
C223 C224 H224 120.059 no . . .
C225 C224 H224 120.077 no . . .
C224 C225 H225 119.939 no . . .
C226 C225 H225 119.921 no . . .
C226 C227 H227 119.788 no . . .
C228 C227 H227 119.776 no . . .
C223 C228 H228 119.952 no . . .
C227 C228 H228 119.949 no . . .
N201 C231 H23A 108.932 no . . .
N201 C231 H23B 108.930 no . . .
C232 C231 H23A 108.936 no . . .
C232 C231 H23B 108.937 no . . .
H23A C231 H23B 107.746 no . . .
C231 C232 H23C 109.534 no . . .
C231 C232 H23D 109.534 no . . .
C233 C232 H23C 109.526 no . . .
C233 C232 H23D 109.520 no . . .
H23C C232 H23D 108.092 no . . .
C232 C233 H23E 108.845 no . . .
C232 C233 H23F 108.842 no . . .
C234 C233 H23E 108.833 no . . .
C234 C233 H23F 108.831 no . . .
H23E C233 H23F 107.694 no . . .
C233 C234 H23M 109.481 no . . .
C233 C234 H23N 109.480 no . . .
C233 C234 H23O 109.470 no . . .
H23M C234 H23N 109.477 no . . .
H23M C234 H23O 109.460 no . . .
H23N C234 H23O 109.459 no . . .
N202 C235 H23G 109.071 no . . .
N202 C235 H23H 109.067 no . . .
C236 C235 H23G 109.071 no . . .
C236 C235 H23H 109.074 no . . .
H23G C235 H23H 107.842 no . . .
C235 C236 H23I 108.646 no . . .
C235 C236 H23J 108.643 no . . .
C237 C236 H23I 108.648 no . . .
C237 C236 H23J 108.640 no . . .
H23I C236 H23J 107.583 no . . .
C236 C237 H23K 108.759 no . . .
C236 C237 H23L 108.755 no . . .
C238 C237 H23K 108.755 no . . .
C238 C237 H23L 108.765 no . . .
H23K C237 H23L 107.659 no . . .
C237 C238 H23P 109.479 no . . .
C237 C238 H23Q 109.472 no . . .
C237 C238 H23R 109.477 no . . .
H23P C238 H23Q 109.463 no . . .
H23P C238 H23R 109.471 no . . .
H23Q C238 H23R 109.465 no . . .
Cl31 C301 H301 108.409 no . . .
Cl32 C301 H301 108.408 no . . .
Cl33 C301 H301 108.404 no . . .
Cl41 C401 H401 108.418 no . . .
Cl42 C401 H401 108.429 no . . .
Cl43 C401 H401 108.429 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C112 N101 C129 O101 165.4(2) no . . . .
C112 N101 C129 C123 -17.0(4) no . . . .
C129 N101 C112 C111 -46.2(3) no . . . .
C129 N101 C112 C113 138.0(2) no . . . .
C112 N101 C131 C132 -56.7(3) no . . . .
C131 N101 C112 C111 121.0(2) no . . . .
C131 N101 C112 C113 -54.8(3) no . . . .
C129 N101 C131 C132 111.2(2) no . . . .
C131 N101 C129 O101 -1.4(4) no . . . .
C131 N101 C129 C123 176.21(18) no . . . .
C120 N102 C130 O102 -179.48(19) no . . . .
C120 N102 C130 C126 -1.5(4) no . . . .
C130 N102 C120 C119 62.6(3) no . . . .
C130 N102 C120 C121 -120.2(3) no . . . .
C120 N102 C135 C136 68.3(3) no . . . .
C135 N102 C120 C119 -118.1(3) no . . . .
C135 N102 C120 C121 59.1(3) no . . . .
C130 N102 C135 C136 -112.4(2) no . . . .
C135 N102 C130 O102 1.3(4) no . . . .
C135 N102 C130 C126 179.25(18) no . . . .
C212 N201 C229 O201 167.8(3) no . . . .
C212 N201 C229 C223 -14.3(4) no . . . .
C229 N201 C212 C211 -45.8(4) no . . . .
C229 N201 C212 C213 134.9(3) no . . . .
C212 N201 C231 C232 -86.1(3) no . . . .
C231 N201 C212 C211 128.0(3) no . . . .
C231 N201 C212 C213 -51.4(3) no . . . .
C229 N201 C231 C232 88.2(3) no . . . .
C231 N201 C229 O201 -6.0(4) no . . . .
C231 N201 C229 C223 171.9(2) no . . . .
C220 N202 C230 O202 -166.87(19) no . . . .
C220 N202 C230 C226 15.8(3) no . . . .
C230 N202 C220 C219 -139.4(2) no . . . .
C230 N202 C220 C221 43.8(3) no . . . .
C220 N202 C235 C236 64.7(3) no . . . .
C235 N202 C220 C219 50.8(3) no . . . .
C235 N202 C220 C221 -125.9(2) no . . . .
C230 N202 C235 C236 -105.6(2) no . . . .
C235 N202 C230 O202 2.7(4) no . . . .
C235 N202 C230 C226 -174.56(18) no . . . .
C102 C101 C106 C105 0.9(4) no . . . .
C106 C101 C102 C103 -1.1(3) no . . . .
C106 C101 C102 C115 178.98(18) no . . . .
C107 C101 C102 C103 177.81(18) no . . . .
C107 C101 C102 C115 -2.1(3) no . . . .
C107 C101 C106 C105 -177.94(19) no . . . .
C101 C102 C103 C104 0.6(4) no . . . .
C115 C102 C103 C104 -179.5(2) no . . . .
C102 C103 C104 C105 0.1(4) no . . . .
C103 C104 C105 C106 -0.3(4) no . . . .
C104 C105 C106 C101 -0.2(4) no . . . .
C108 C109 C110 C111 -178.3(2) no . . . .
C108 C109 C114 C113 177.5(2) no . . . .
C110 C109 C114 C113 0.7(4) no . . . .
C114 C109 C110 C111 -1.5(4) no . . . .
C109 C110 C111 C112 1.5(4) no . . . .
C110 C111 C112 N101 -176.5(2) no . . . .
C110 C111 C112 C113 -0.7(4) no . . . .
N101 C112 C113 C114 175.88(19) no . . . .
C111 C112 C113 C114 0.0(4) no . . . .
C112 C113 C114 C109 0.0(4) no . . . .
C116 C117 C118 C119 177.0(2) no . . . .
C116 C117 C122 C121 -177.2(2) no . . . .
C118 C117 C122 C121 0.3(4) no . . . .
C122 C117 C118 C119 -0.4(4) no . . . .
C117 C118 C119 C120 -0.6(4) no . . . .
C118 C119 C120 N102 178.9(2) no . . . .
C118 C119 C120 C121 1.7(4) no . . . .
N102 C120 C121 C122 -179.20(19) no . . . .
C119 C120 C121 C122 -1.9(4) no . . . .
C120 C121 C122 C117 0.9(4) no . . . .
C124 C123 C128 C127 -0.6(3) no . . . .
C128 C123 C124 C125 0.8(3) no . . . .
C124 C123 C129 O101 131.5(3) no . . . .
C124 C123 C129 N101 -46.2(3) no . . . .
C129 C123 C124 C125 -173.52(18) no . . . .
C128 C123 C129 O101 -42.9(3) no . . . .
C128 C123 C129 N101 139.4(2) no . . . .
C129 C123 C128 C127 174.00(17) no . . . .
C123 C124 C125 C126 -0.5(4) no . . . .
C124 C125 C126 C127 0.1(4) no . . . .
C124 C125 C126 C130 175.89(19) no . . . .
C125 C126 C127 C128 0.1(4) no . . . .
C125 C126 C130 O102 -115.3(3) no . . . .
C125 C126 C130 N102 66.7(3) no . . . .
C127 C126 C130 O102 60.6(3) no . . . .
C127 C126 C130 N102 -117.4(3) no . . . .
C130 C126 C127 C128 -175.98(18) no . . . .
C126 C127 C128 C123 0.2(4) no . . . .
N101 C131 C132 C133 -57.4(3) no . . . .
C131 C132 C133 C134 174.32(19) no . . . .
N102 C135 C136 C137 77.1(3) no . . . .
C135 C136 C137 C138 -67.0(4) no . . . .
C202 C201 C206 C205 1.2(3) no . . . .
C202 C201 C206 C215 -177.05(18) no . . . .
C206 C201 C202 C203 -1.2(4) no . . . .
C207 C201 C202 C203 -179.85(19) no . . . .
C207 C201 C206 C205 179.94(18) no . . . .
C207 C201 C206 C215 1.7(3) no . . . .
C201 C202 C203 C204 0.1(4) no . . . .
C202 C203 C204 C205 0.8(4) no . . . .
C203 C204 C205 C206 -0.7(4) no . . . .
C204 C205 C206 C201 -0.3(4) no . . . .
C204 C205 C206 C215 177.89(19) no . . . .
C208 C209 C210 C211 -175.7(2) no . . . .
C208 C209 C214 C213 174.6(2) no . . . .
C210 C209 C214 C213 -2.5(4) no . . . .
C214 C209 C210 C211 1.3(4) no . . . .
C209 C210 C211 C212 1.0(4) no . . . .
C210 C211 C212 N201 178.5(2) no . . . .
C210 C211 C212 C213 -2.2(4) no . . . .
N201 C212 C213 C214 -179.66(18) no . . . .
C211 C212 C213 C214 1.0(4) no . . . .
C212 C213 C214 C209 1.3(4) no . . . .
C216 C217 C218 C219 -177.9(2) no . . . .
C216 C217 C222 C221 179.5(2) no . . . .
C218 C217 C222 C221 1.4(4) no . . . .
C222 C217 C218 C219 0.1(4) no . . . .
C217 C218 C219 C220 -0.8(4) no . . . .
C218 C219 C220 N202 -176.9(2) no . . . .
C218 C219 C220 C221 -0.1(4) no . . . .
N202 C220 C221 C222 178.43(18) no . . . .
C219 C220 C221 C222 1.6(4) no . . . .
C220 C221 C222 C217 -2.3(4) no . . . .
C224 C223 C228 C227 0.2(4) no . . . .
C228 C223 C224 C225 0.3(4) no . . . .
C224 C223 C229 O201 124.3(3) no . . . .
C224 C223 C229 N201 -53.6(4) no . . . .
C229 C223 C224 C225 -174.53(19) no . . . .
C228 C223 C229 O201 -50.6(4) no . . . .
C228 C223 C229 N201 131.4(3) no . . . .
C229 C223 C228 C227 175.18(19) no . . . .
C223 C224 C225 C226 -0.1(4) no . . . .
C224 C225 C226 C227 -0.4(3) no . . . .
C224 C225 C226 C230 174.57(18) no . . . .
C225 C226 C227 C228 0.9(3) no . . . .
C225 C226 C230 O202 -130.6(3) no . . . .
C225 C226 C230 N202 46.8(3) no . . . .
C227 C226 C230 O202 44.6(3) no . . . .
C227 C226 C230 N202 -138.1(2) no . . . .
C230 C226 C227 C228 -174.44(17) no . . . .
C226 C227 C228 C223 -0.8(4) no . . . .
N201 C231 C232 C233 -176.41(17) no . . . .
C231 C232 C233 C234 -64.1(3) no . . . .
N202 C235 C236 C237 59.6(3) no . . . .
C235 C236 C237 C238 -175.6(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O101 C112 3.597(3) no . .
O101 C124 3.519(3) no . .
O101 C128 2.861(4) no . .
O101 C131 2.741(3) no . .
O101 C133 3.591(4) no . .
O102 C120 3.596(3) no . .
O102 C125 3.442(3) no . .
O102 C127 2.982(4) no . .
O102 C135 2.740(3) no . .
O102 C138 3.490(4) no . .
O201 C212 3.579(3) no . .
O201 C224 3.460(4) no . .
O201 C228 2.916(4) no . .
O201 C231 2.681(4) no . .
O201 C232 3.266(4) no . .
O202 C220 3.595(3) no . .
O202 C225 3.519(3) no . .
O202 C227 2.864(4) no . .
O202 C235 2.739(3) no . .
O202 C237 3.433(4) no . .
N101 C124 3.073(4) no . .
N101 C133 2.990(4) no . .
N102 C125 3.192(4) no . .
N102 C127 3.470(4) no . .
N102 C137 3.261(4) no . .
N102 C138 3.243(4) no . .
N201 C224 3.097(4) no . .
N201 C228 3.573(4) no . .
N202 C225 3.091(4) no . .
N202 C237 3.031(4) no . .
C101 C104 2.803(4) no . .
C101 C116 3.526(4) no . .
C102 C105 2.786(3) no . .
C102 C108 3.433(4) no . .
C103 C106 2.783(4) no . .
C103 C116 3.570(4) no . .
C107 C110 3.524(4) no . .
C107 C114 3.579(4) no . .
C107 C115 2.799(4) no . .
C107 C116 3.494(4) no . .
C108 C115 3.365(4) no . .
C109 C112 2.798(3) no . .
C110 C113 2.778(4) no . .
C111 C114 2.783(4) no . .
C111 C123 3.082(3) no . .
C111 C124 3.311(4) no . .
C111 C129 3.060(3) no . .
C111 C131 3.562(4) no . .
C112 C123 2.942(3) no . .
C112 C124 3.104(4) no . .
C112 C132 2.961(4) no . .
C112 C133 3.503(4) no . .
C113 C131 3.002(4) no . .
C113 C132 3.492(4) no . .
C115 C122 3.495(4) no . .
C117 C120 2.785(3) no . .
C118 C121 2.776(4) no . .
C119 C122 2.776(4) no . .
C119 C125 3.469(4) no . .
C119 C126 3.111(4) no . .
C119 C130 3.164(4) no . .
C119 C135 3.553(4) no . .
C120 C125 3.184(4) no . .
C120 C126 2.879(3) no . .
C120 C136 3.120(4) no . .
C121 C130 3.499(3) no . .
C121 C135 3.026(4) no . .
C123 C126 2.784(4) no . .
C124 C127 2.776(4) no . .
C125 C128 2.771(4) no . .
C129 C132 3.453(4) no . .
C129 C133 3.494(4) no . .
C130 C136 3.491(4) no . .
C130 C138 3.396(4) no . .
C135 C138 3.253(4) no . .
C201 C204 2.792(3) no . .
C201 C216 3.435(4) no . .
C202 C205 2.785(4) no . .
C202 C208 3.590(4) no . .
C203 C206 2.801(4) no . .
C206 C208 3.506(4) no . .
C207 C210 3.587(4) no . .
C207 C214 3.502(4) no . .
C207 C215 2.798(4) no . .
C207 C216 3.378(4) no . .
C208 C215 3.475(4) no . .
C209 C212 2.789(3) no . .
C210 C213 2.787(4) no . .
C211 C214 2.776(4) no . .
C211 C223 3.058(4) no . .
C211 C224 3.362(4) no . .
C211 C229 3.063(4) no . .
C212 C223 2.934(4) no . .
C212 C224 3.161(4) no . .
C212 C232 3.289(4) no . .
C213 C229 3.593(4) no . .
C213 C231 3.005(4) no . .
C215 C218 3.580(4) no . .
C215 C222 3.537(4) no . .
C217 C220 2.803(3) no . .
C218 C221 2.770(4) no . .
C219 C222 2.773(4) no . .
C219 C235 2.995(4) no . .
C220 C225 3.098(4) no . .
C220 C226 2.931(3) no . .
C220 C236 3.059(4) no . .
C221 C225 3.237(4) no . .
C221 C226 3.023(3) no . .
C221 C230 3.042(3) no . .
C221 C235 3.600(4) no . .
C223 C226 2.785(4) no . .
C224 C227 2.778(4) no . .
C225 C228 2.777(4) no . .
C229 C232 3.235(4) no . .
C230 C236 3.417(4) no . .
C230 C237 3.456(4) no . .
C231 C234 3.057(4) no . .
Cl31 C210 3.573(3) no . 1_556
Cl31 C211 3.496(3) no . 1_556
Cl32 O202 3.443(3) no . 2_755
Cl32 C113 3.489(3) no . .
Cl33 C122 3.513(3) no . .
Cl33 C128 3.586(3) no . 1_455
Cl42 O101 3.437(2) no . 2_745
Cl42 C114 3.581(3) no . 2_645
Cl42 C219 3.511(3) no . .
Cl43 C214 3.443(3) no . .
Cl43 C227 3.588(3) no . 1_455
O101 Cl42 3.437(2) no . 2_755
O101 C301 3.273(3) no . 1_655
O102 C203 3.091(3) no . 1_756
O102 C204 3.227(3) no . 1_756
O201 C104 3.058(3) no . 1_655
O201 C105 3.126(3) no . 1_655
O202 Cl32 3.443(3) no . 2_745
O202 C401 3.231(4) no . 1_655
C103 C213 3.503(4) no . .
C104 O201 3.058(3) no . 1_455
C104 C213 3.471(4) no . .
C105 O201 3.126(3) no . 1_455
C105 C213 3.591(4) no . .
C107 C231 3.539(4) no . .
C113 Cl32 3.489(3) no . .
C114 Cl42 3.581(3) no . 2_655
C121 C202 3.565(4) no . 1_656
C121 C203 3.508(4) no . 1_656
C121 C204 3.553(4) no . 1_656
C122 Cl33 3.513(3) no . .
C128 Cl33 3.586(3) no . 1_655
C128 C301 3.520(4) no . 1_655
C129 C235 3.548(4) no . 2_755
C131 C230 3.520(4) no . 2_755
C202 C121 3.565(4) no . 1_454
C203 O102 3.091(3) no . 1_354
C203 C121 3.508(4) no . 1_454
C204 O102 3.227(3) no . 1_354
C204 C121 3.553(4) no . 1_454
C204 C221 3.538(4) no . 1_455
C205 C221 3.589(4) no . 1_455
C206 C227 3.599(4) no . 1_455
C207 C228 3.578(4) no . 1_455
C210 Cl31 3.573(3) no . 1_554
C211 Cl31 3.496(3) no . 1_554
C213 C103 3.503(4) no . .
C213 C104 3.471(4) no . .
C213 C105 3.591(4) no . .
C214 Cl43 3.443(3) no . .
C219 Cl42 3.511(3) no . .
C221 C204 3.538(4) no . 1_655
C221 C205 3.589(4) no . 1_655
C222 C234 3.556(5) no . 2_644
C227 Cl43 3.588(3) no . 1_655
C227 C206 3.599(4) no . 1_655
C227 C401 3.492(4) no . 1_655
C228 C207 3.578(4) no . 1_655
C230 C131 3.520(4) no . 2_745
C231 C107 3.539(4) no . .
C234 C222 3.556(5) no . 2_654
C235 C129 3.548(4) no . 2_745
C301 O101 3.273(3) no . 1_455
C301 C128 3.520(4) no . 1_455
C401 O202 3.231(4) no . 1_455
C401 C227 3.492(4) no . 1_455
O101 H13A 2.3085 no . .
O101 H13B 3.4846 no . .
O101 H13E 3.2318 no . .
O101 H13F 3.3141 no . .
O101 H128 2.6685 no . .
O102 H13G 3.4678 no . .
O102 H13H 2.3037 no . .
O102 H13K 3.5526 no . .
O102 H13P 2.6029 no . .
O102 H127 2.8640 no . .
O201 H23A 2.3857 no . .
O201 H23B 3.5875 no . .
O201 H23D 2.8229 no . .
O201 H228 2.7638 no . .
O202 H23G 3.5284 no . .
O202 H23H 2.3203 no . .
O202 H23K 3.0610 no . .
O202 H23L 3.1453 no . .
O202 H227 2.6719 no . .
N101 H13C 2.7075 no . .
N101 H13D 3.3272 no . .
N101 H13E 2.6045 no . .
N101 H13F 3.3467 no . .
N101 H111 2.6362 no . .
N101 H113 2.6056 no . .
N101 H124 2.8765 no . .
N102 H13I 3.3122 no . .
N102 H13J 2.6020 no . .
N102 H13K 3.5803 no . .
N102 H13P 2.6617 no . .
N102 H13Q 3.3986 no . .
N102 H119 2.6571 no . .
N102 H121 2.5734 no . .
N102 H125 3.1028 no . .
N102 H127 3.5756 no . .
N201 H23C 2.7180 no . .
N201 H23D 2.6675 no . .
N201 H211 2.6425 no . .
N201 H213 2.5969 no . .
N201 H224 2.9279 no . .
N202 H23I 2.6944 no . .
N202 H23J 3.3182 no . .
N202 H23K 2.6671 no . .
N202 H23L 3.3740 no . .
N202 H219 2.6111 no . .
N202 H221 2.6382 no . .
N202 H225 2.9019 no . .
C101 H103 3.2828 no . .
C101 H105 3.2738 no . .
C102 H104 3.2766 no . .
C102 H106 3.2828 no . .
C103 H105 3.2561 no . .
C104 H106 3.2696 no . .
C105 H103 3.2552 no . .
C106 H104 3.2728 no . .
C107 H106 2.6779 no . .
C107 H110 3.4649 no . .
C107 H114 3.5610 no . .
C108 H110 2.6190 no . .
C108 H114 2.6405 no . .
C109 H111 3.2775 no . .
C109 H113 3.2784 no . .
C110 H114 3.2622 no . .
C110 H118 3.5347 no . .
C111 H13C 3.2593 no . .
C111 H13E 2.9437 no . .
C111 H113 3.2655 no . .
C111 H124 3.2800 no . .
C112 H13A 3.3065 no . .
C112 H13B 2.7295 no . .
C112 H13C 2.6688 no . .
C112 H13E 3.0022 no . .
C112 H110 3.2630 no . .
C112 H114 3.2705 no . .
C112 H124 2.7727 no . .
C113 H13B 2.7720 no . .
C113 H13C 2.9702 no . .
C113 H111 3.2660 no . .
C113 H124 3.2237 no . .
C114 H110 3.2614 no . .
C115 H103 2.6251 no . .
C115 H122 3.4216 no . .
C116 H103 3.5478 no . .
C116 H118 2.6654 no . .
C116 H122 2.5957 no . .
C117 H119 3.2788 no . .
C117 H121 3.2579 no . .
C118 H110 3.3709 no . .
C118 H122 3.2670 no . .
C119 H13J 3.1250 no . .
C119 H13P 3.5947 no . .
C119 H13Q 3.3792 no . .
C119 H121 3.2553 no . .
C119 H125 3.5985 no . .
C120 H13G 2.6558 no . .
C120 H13H 3.2987 no . .
C120 H13J 2.7320 no . .
C120 H13P 3.5359 no . .
C120 H118 3.2633 no . .
C120 H122 3.2595 no . .
C120 H125 3.0194 no . .
C121 H13G 2.7077 no . .
C121 H13J 3.3783 no . .
C121 H119 3.2565 no . .
C121 H125 3.3050 no . .
C122 H118 3.2661 no . .
C123 H111 2.7744 no . .
C123 H125 3.2648 no . .
C123 H127 3.2649 no . .
C124 H111 3.3138 no . .
C124 H128 3.2625 no . .
C125 H119 3.5742 no . .
C125 H127 3.2614 no . .
C126 H13P 3.3239 no . .
C126 H119 2.9232 no . .
C126 H124 3.2631 no . .
C126 H128 3.2578 no . .
C127 H13P 3.2668 no . .
C127 H119 3.1464 no . .
C127 H125 3.2593 no . .
C128 H111 3.2495 no . .
C128 H124 3.2617 no . .
C129 H13A 2.4927 no . .
C129 H13B 3.1261 no . .
C129 H13E 2.9417 no . .
C129 H13F 3.5664 no . .
C129 H111 2.8606 no . .
C129 H124 2.7230 no . .
C129 H128 2.6004 no . .
C130 H13G 3.1054 no . .
C130 H13H 2.4805 no . .
C130 H13P 2.5221 no . .
C130 H119 3.0618 no . .
C130 H125 2.7224 no . .
C130 H127 2.5937 no . .
C131 H13E 2.6945 no . .
C131 H13F 2.7749 no . .
C131 H113 2.8434 no . .
C132 H13M 2.7243 no . .
C132 H13N 2.7271 no . .
C132 H13O 3.3605 no . .
C132 H113 3.5598 no . .
C133 H13A 2.7749 no . .
C133 H13B 3.3806 no . .
C133 H111 3.4740 no . .
C134 H13C 2.6665 no . .
C134 H13D 2.7483 no . .
C135 H13K 2.7576 no . .
C135 H13L 3.4116 no . .
C135 H13P 2.9598 no . .
C135 H13Q 3.5954 no . .
C135 H121 2.8595 no . .
C136 H13P 2.7825 no . .
C136 H13Q 2.7953 no . .
C136 H13R 3.3947 no . .
C137 H13G 3.4007 no . .
C137 H13H 2.7090 no . .
C138 H13H 3.3978 no . .
C138 H13I 3.3859 no . .
C138 H13J 2.7426 no . .
C138 H119 3.2975 no . .
C138 H127 3.4843 no . .
C201 H203 3.2750 no . .
C201 H205 3.2783 no . .
C202 H204 3.2550 no . .
C203 H205 3.2620 no . .
C204 H202 3.2563 no . .
C205 H203 3.2627 no . .
C206 H202 3.2908 no . .
C206 H204 3.2881 no . .
C207 H202 2.6484 no . .
C207 H210 3.5811 no . .
C207 H214 3.4354 no . .
C208 H202 3.5802 no . .
C208 H210 2.6555 no . .
C208 H214 2.6009 no . .
C209 H211 3.2749 no . .
C209 H213 3.2729 no . .
C210 H214 3.2630 no . .
C210 H222 3.3180 no . .
C211 H213 3.2692 no . .
C211 H224 3.4135 no . .
C212 H23A 3.2746 no . .
C212 H23B 2.5842 no . .
C212 H23C 3.0793 no . .
C212 H210 3.2637 no . .
C212 H214 3.2651 no . .
C212 H224 2.9042 no . .
C213 H23B 2.5957 no . .
C213 H211 3.2687 no . .
C213 H224 3.3195 no . .
C214 H210 3.2641 no . .
C215 H205 2.6792 no . .
C215 H218 3.5581 no . .
C215 H222 3.4834 no . .
C216 H218 2.6455 no . .
C216 H222 2.6265 no . .
C217 H219 3.2720 no . .
C217 H221 3.2732 no . .
C218 H222 3.2586 no . .
C219 H23G 2.7036 no . .
C219 H23I 3.1281 no . .
C219 H221 3.2624 no . .
C219 H225 3.2659 no . .
C220 H23G 2.6785 no . .
C220 H23H 3.2980 no . .
C220 H23I 2.7682 no . .
C220 H23K 3.2347 no . .
C220 H218 3.2612 no . .
C220 H222 3.2657 no . .
C220 H225 2.7822 no . .
C221 H23I 3.3881 no . .
C221 H23K 3.2929 no . .
C221 H219 3.2636 no . .
C221 H225 3.2288 no . .
C222 H210 3.4851 no . .
C222 H218 3.2588 no . .
C223 H211 2.7837 no . .
C223 H225 3.2648 no . .
C223 H227 3.2592 no . .
C224 H211 3.3987 no . .
C224 H228 3.2631 no . .
C225 H221 3.2289 no . .
C225 H227 3.2632 no . .
C226 H221 2.7018 no . .
C226 H224 3.2741 no . .
C226 H228 3.2635 no . .
C227 H221 3.1590 no . .
C227 H225 3.2628 no . .
C228 H211 3.1446 no . .
C228 H224 3.2636 no . .
C229 H23A 2.5049 no . .
C229 H23B 3.1819 no . .
C229 H23D 3.0108 no . .
C229 H211 2.8869 no . .
C229 H224 2.6976 no . .
C229 H228 2.6156 no . .
C230 H23G 3.1495 no . .
C230 H23H 2.4913 no . .
C230 H23K 2.9027 no . .
C230 H23L 3.5224 no . .
C230 H221 2.8355 no . .
C230 H225 2.7292 no . .
C230 H227 2.5878 no . .
C231 H23E 2.6660 no . .
C231 H23F 3.3395 no . .
C231 H23M 2.7374 no . .
C231 H23N 3.3897 no . .
C231 H213 2.7985 no . .
C232 H23M 2.7582 no . .
C232 H23N 2.7520 no . .
C232 H23O 3.3893 no . .
C233 H23A 2.6423 no . .
C233 H23B 2.6962 no . .
C234 H23A 3.3093 no . .
C234 H23B 2.7198 no . .
C234 H23C 2.7395 no . .
C234 H23D 3.3941 no . .
C235 H23K 2.7090 no . .
C235 H23L 2.7698 no . .
C235 H219 2.8113 no . .
C236 H23P 2.7480 no . .
C236 H23Q 2.7360 no . .
C236 H23R 3.3727 no . .
C237 H23G 3.3847 no . .
C237 H23H 2.7626 no . .
C238 H23I 2.6960 no . .
C238 H23J 2.7573 no . .
H13A H13C 2.8616 no . .
H13A H13D 2.3487 no . .
H13A H13E 3.0093 no . .
H13A H13F 2.6424 no . .
H13B H13C 2.3425 no . .
H13B H13D 2.3603 no . .
H13B H13E 3.5929 no . .
H13B H113 2.3241 no . .
H13C H13E 2.3972 no . .
H13C H13F 2.8524 no . .
H13C H13M 2.9337 no . .
H13C H13N 2.4976 no . .
H13C H13O 3.5659 no . .
H13C H111 3.5995 no . .
H13C H113 3.1582 no . .
H13D H13E 2.8527 no . .
H13D H13F 2.3320 no . .
H13D H13M 2.5811 no . .
H13D H13N 3.0631 no . .
H13E H13M 2.8574 no . .
H13E H13N 2.3662 no . .
H13E H13O 2.3543 no . .
H13E H111 2.5755 no . .
H13F H13M 2.3685 no . .
H13F H13N 2.8572 no . .
H13F H13O 2.3521 no . .
H13G H13I 2.2586 no . .
H13G H13J 2.4588 no . .
H13G H13K 3.5576 no . .
H13G H121 2.2890 no . .
H13H H13I 2.4675 no . .
H13H H13J 2.8586 no . .
H13H H13K 2.5043 no . .
H13H H13L 3.5844 no . .
H13H H13P 3.0146 no . .
H13H H121 3.5896 no . .
H13I H13K 2.3705 no . .
H13I H13L 2.2690 no . .
H13J H13K 2.8429 no . .
H13J H13L 2.3711 no . .
H13J H13P 3.0227 no . .
H13J H13Q 2.6015 no . .
H13J H119 3.2352 no . .
H13K H13P 2.3516 no . .
H13K H13Q 2.8379 no . .
H13K H13R 2.3170 no . .
H13L H13P 2.8384 no . .
H13L H13Q 2.3403 no . .
H13L H13R 2.3276 no . .
H13P H119 3.0057 no . .
H13P H127 2.6493 no . .
H13Q H119 2.7364 no . .
H23A H23C 2.8512 no . .
H23A H23D 2.3810 no . .
H23A H23E 2.4297 no . .
H23A H23F 3.5251 no . .
H23A H23M 2.9216 no . .
H23A H213 3.3920 no . .
H23B H23C 2.3400 no . .
H23B H23D 2.8517 no . .
H23B H23E 2.9671 no . .
H23B H23M 2.1744 no . .
H23B H23N 2.9788 no . .
H23B H213 2.1714 no . .
H23C H23E 2.8760 no . .
H23C H23F 2.4039 no . .
H23C H23M 3.0245 no . .
H23C H23N 2.5703 no . .
H23D H23E 2.3967 no . .
H23D H23F 2.3423 no . .
H23E H23M 2.3628 no . .
H23E H23N 2.8554 no . .
H23E H23O 2.3516 no . .
H23F H23M 2.8552 no . .
H23F H23N 2.3677 no . .
H23F H23O 2.3468 no . .
H23G H23I 2.3394 no . .
H23G H23J 2.3306 no . .
H23G H219 2.2375 no . .
H23H H23I 2.8504 no . .
H23H H23J 2.3439 no . .
H23H H23K 3.0041 no . .
H23H H23L 2.6172 no . .
H23I H23K 2.3960 no . .
H23I H23L 2.8579 no . .
H23I H23P 2.5365 no . .
H23I H23Q 2.9618 no . .
H23I H23R 3.5934 no . .
H23I H219 3.2766 no . .
H23J H23K 2.8579 no . .
H23J H23L 2.3456 no . .
H23J H23P 3.0750 no . .
H23J H23Q 2.5882 no . .
H23K H23P 2.3485 no . .
H23K H23Q 2.8455 no . .
H23K H23R 2.3411 no . .
H23K H221 2.9058 no . .
H23L H23P 2.8453 no . .
H23L H23Q 2.3583 no . .
H23L H23R 2.3318 no . .
H103 H104 2.3386 no . .
H104 H105 2.3338 no . .
H105 H106 2.3384 no . .
H110 H111 2.3382 no . .
H110 H118 2.8292 no . .
H111 H124 3.5382 no . .
H111 H128 3.4390 no . .
H113 H114 2.3440 no . .
H113 H124 3.4409 no . .
H118 H119 2.3450 no . .
H119 H127 3.2482 no . .
H121 H122 2.3299 no . .
H121 H125 3.4608 no . .
H124 H125 2.3289 no . .
H127 H128 2.3367 no . .
H202 H203 2.3227 no . .
H203 H204 2.3304 no . .
H204 H205 2.3392 no . .
H210 H211 2.3404 no . .
H210 H222 2.7495 no . .
H211 H228 3.2925 no . .
H213 H214 2.3388 no . .
H213 H224 3.5293 no . .
H218 H219 2.3259 no . .
H219 H225 3.5220 no . .
H221 H222 2.3260 no . .
H221 H225 3.4802 no . .
H221 H227 3.3662 no . .
H224 H225 2.3420 no . .
H227 H228 2.3318 no . .
Cl31 H23G 3.2230 no . 2_655
Cl31 H202 3.0451 no . 1_656
Cl31 H203 3.4058 no . 1_656
Cl31 H210 3.4459 no . 1_556
Cl31 H211 3.2956 no . 1_556
Cl31 H219 3.3377 no . 2_655
Cl32 H23H 3.2125 no . 2_755
Cl32 H23L 3.2961 no . 2_755
Cl32 H113 3.2015 no . .
Cl32 H124 3.1409 no . .
Cl32 H218 2.8697 no . 2_655
Cl32 H219 3.2567 no . 2_655
Cl33 H122 3.5318 no . .
Cl33 H124 3.3874 no . .
Cl33 H125 3.3450 no . .
Cl33 H127 3.4934 no . 1_455
Cl33 H128 3.1233 no . 1_455
Cl33 H202 3.0692 no . 1_656
Cl33 H203 3.5984 no . 1_656
Cl41 H13B 3.1700 no . 2_645
Cl41 H13J 3.3273 no . 1_455
Cl41 H13Q 3.0444 no . 1_455
Cl41 H103 3.1037 no . .
Cl41 H104 3.3525 no . .
Cl41 H113 3.3522 no . 2_645
Cl41 H119 3.4997 no . 1_455
Cl42 H13A 3.2203 no . 2_745
Cl42 H13L 3.2861 no . 1_455
Cl42 H13Q 3.3392 no . 1_455
Cl42 H113 3.2464 no . 2_645
Cl42 H114 2.8486 no . 2_645
Cl42 H219 3.2927 no . .
Cl42 H225 3.1057 no . .
Cl43 H103 3.1474 no . .
Cl43 H214 3.5625 no . .
Cl43 H224 3.2860 no . .
Cl43 H225 3.4412 no . .
Cl43 H227 3.1357 no . 1_455
Cl43 H228 3.4748 no . 1_455
O101 H23G 2.9488 no . 2_755
O101 H114 3.0537 no . 1_655
O101 H219 2.9241 no . 2_755
O101 H301 2.3136 no . 1_655
O102 H203 2.4020 no . 1_756
O102 H204 2.6910 no . 1_756
O102 H210 2.9572 no . 1_656
O102 H222 2.9607 no . 1_656
O201 H104 2.4154 no . 1_655
O201 H105 2.5497 no . 1_655
O201 H110 3.3703 no . .
O201 H118 3.1389 no . .
O201 H214 3.4593 no . 1_655
O202 H13B 2.8405 no . 2_745
O202 H113 2.8269 no . 2_745
O202 H218 3.1311 no . 1_655
O202 H401 2.2813 no . 1_655
N101 H23G 3.5833 no . 2_755
N101 H23H 3.3370 no . 2_755
N202 H13A 3.4664 no . 2_745
N202 H13B 3.4912 no . 2_745
C101 H23A 3.5071 no . .
C101 H23B 3.0401 no . .
C101 H111 3.4413 no . 1_455
C101 H128 3.1277 no . 1_455
C101 H213 2.8810 no . .
C102 H127 3.5081 no . 1_455
C102 H128 3.3876 no . 1_455
C102 H213 2.9068 no . .
C103 H13Q 3.4978 no . 1_455
C103 H119 3.0249 no . 1_455
C103 H213 2.8955 no . .
C104 H118 2.9737 no . 1_455
C104 H119 3.2785 no . 1_455
C104 H213 2.8537 no . .
C104 H214 3.1798 no . .
C105 H23Q 3.1771 no . 2_654
C105 H110 3.1586 no . 1_455
C105 H111 3.0028 no . 1_455
C105 H118 3.5870 no . 1_455
C105 H213 2.8070 no . .
C105 H214 3.3650 no . .
C106 H13E 3.1489 no . 1_455
C106 H13O 3.5850 no . 1_455
C106 H23B 3.3243 no . .
C106 H23P 3.4055 no . 2_654
C106 H111 2.8024 no . 1_455
C106 H213 2.8198 no . .
C107 H13E 3.5217 no . 1_455
C107 H23A 3.0333 no . .
C107 H23B 3.1106 no . .
C107 H23M 3.4211 no . .
C107 H128 2.8774 no . 1_455
C108 H23A 3.1145 no . .
C108 H128 3.1127 no . 1_455
C109 H13I 3.4692 no . 2_755
C109 H13L 3.4454 no . 2_755
C110 H23A 3.5578 no . .
C110 H105 3.3947 no . 1_655
C111 H105 3.5973 no . 1_655
C111 H106 3.5370 no . 1_655
C114 H13I 3.4993 no . 2_755
C114 H13L 2.9686 no . 2_755
C114 H301 3.1714 no . .
C115 H127 3.1517 no . 1_455
C115 H128 3.4653 no . 1_455
C115 H224 3.3630 no . .
C116 H127 3.2958 no . 1_455
C116 H224 3.5968 no . .
C117 H13D 3.5393 no . 2_745
C118 H104 3.3247 no . 1_655
C121 H13M 3.1173 no . 2_745
C122 H13D 3.3934 no . 2_745
C122 H13M 3.1214 no . 2_745
C122 H13R 3.4468 no . 1_455
C122 H127 3.5480 no . 1_455
C123 H23G 3.2805 no . 2_755
C123 H23H 3.5826 no . 2_755
C123 H301 3.3888 no . 1_655
C124 H23G 3.3409 no . 2_755
C124 H23H 3.1876 no . 2_755
C127 H203 3.5348 no . 1_756
C128 H301 3.0509 no . 1_655
C129 H23G 2.9908 no . 2_755
C129 H23H 3.3112 no . 2_755
C129 H301 3.2147 no . 1_655
C130 H203 3.3802 no . 1_756
C131 H225 3.2789 no . 2_755
C132 H13J 3.4159 no . 2_755
C132 H13R 3.4866 no . 2_855
C133 H13K 3.3259 no . 2_855
C133 H13L 3.3916 no . 2_855
C133 H13R 3.0792 no . 2_855
C133 H106 3.1780 no . 1_655
C134 H13K 3.0492 no . 2_855
C134 H13R 3.2171 no . 2_855
C134 H106 3.0853 no . 1_655
C134 H121 3.5625 no . 2_755
C134 H204 3.3582 no . 2_654
C134 H205 3.2891 no . 2_654
C135 H23O 3.1887 no . 2_745
C136 H13C 3.1902 no . 2_745
C136 H23O 3.3712 no . 2_745
C137 H13F 2.8814 no . 2_845
C137 H13M 3.5292 no . 2_845
C137 H13O 3.4359 no . 2_845
C137 H23O 3.2821 no . 2_745
C137 H114 3.5811 no . 2_745
C138 H13F 3.0783 no . 2_845
C138 H13M 3.3299 no . 2_845
C138 H103 3.5156 no . 1_655
C138 H122 3.3514 no . 1_655
C201 H121 2.9311 no . 1_454
C201 H125 3.4180 no . 1_454
C201 H227 3.2777 no . 1_455
C201 H228 3.3855 no . 1_455
C202 H121 2.9773 no . 1_454
C202 H125 3.5170 no . 1_454
C202 H211 3.1113 no . 1_455
C203 H121 2.8983 no . 1_454
C203 H122 3.1338 no . 1_454
C203 H210 3.0960 no . 1_455
C203 H211 3.4314 no . 1_455
C203 H221 3.5489 no . 1_455
C203 H222 3.4472 no . 1_455
C204 H13M 3.1385 no . 2_644
C204 H121 2.7691 no . 1_454
C204 H122 3.3139 no . 1_454
C204 H221 2.8937 no . 1_455
C204 H222 3.0713 no . 1_455
C205 H13G 3.3108 no . 1_454
C205 H13M 3.3484 no . 2_644
C205 H13N 3.4922 no . 2_644
C205 H23K 3.2018 no . 1_455
C205 H121 2.7326 no . 1_454
C205 H221 2.7774 no . 1_455
C206 H13G 3.1087 no . 1_454
C206 H121 2.8259 no . 1_454
C206 H221 3.3843 no . 1_455
C206 H227 3.0591 no . 1_455
C207 H125 3.0839 no . 1_454
C207 H227 3.3386 no . 1_455
C207 H228 2.9533 no . 1_455
C208 H125 3.3601 no . 1_454
C208 H228 3.0772 no . 1_455
C209 H23J 3.4191 no . 2_654
C210 H203 3.4090 no . 1_655
C213 H23Q 3.4836 no . 2_654
C214 H23J 3.2113 no . 2_654
C214 H23Q 3.2156 no . 2_654
C214 H228 3.4105 no . 1_455
C215 H13G 3.1027 no . 1_454
C215 H13H 3.3597 no . 1_454
C215 H23F 3.3015 no . 2_644
C215 H23K 3.3941 no . 1_455
C215 H227 2.8469 no . 1_455
C216 H13H 3.4107 no . 1_454
C216 H23F 2.8038 no . 2_644
C216 H227 3.0879 no . 1_455
C217 H23F 2.8606 no . 2_644
C217 H23N 3.2338 no . 2_644
C217 H23O 3.5689 no . 2_644
C218 H23F 3.1985 no . 2_644
C218 H23N 3.5528 no . 2_644
C218 H401 3.2130 no . .
C220 H23N 3.4932 no . 2_644
C221 H23N 3.1350 no . 2_644
C221 H204 3.5024 no . 1_655
C221 H205 3.5777 no . 1_655
C222 H23F 3.5578 no . 2_644
C222 H23N 3.0163 no . 2_644
C222 H23O 3.3071 no . 2_644
C222 H204 3.3185 no . 1_655
C225 H13A 3.2054 no . 2_745
C225 H13B 3.2288 no . 2_745
C226 H13B 3.1507 no . 2_745
C226 H401 3.3530 no . 1_655
C227 H401 3.0036 no . 1_655
C228 H104 3.5697 no . 1_655
C229 H104 3.3958 no . 1_655
C230 H13A 3.4057 no . 2_745
C230 H13B 2.8702 no . 2_745
C230 H401 3.1753 no . 1_655
C232 H23R 3.4375 no . 2_754
C233 H13H 3.5512 no . 2_755
C233 H23R 3.2064 no . 2_754
C234 H13H 3.2621 no . 2_755
C234 H13K 3.1895 no . 2_755
C234 H13O 3.3064 no . 1_455
C234 H23P 3.4216 no . 2_654
C235 H124 3.3225 no . 2_745
C237 H205 3.2923 no . 1_655
C238 H23D 3.2428 no . 2_744
C238 H105 3.2277 no . 2_644
C238 H106 3.5218 no . 2_644
C238 H205 3.1864 no . 1_655
C301 H114 3.4439 no . .
C301 H128 3.2278 no . 1_455
C301 H202 3.4578 no . 1_656
C301 H219 3.2612 no . 2_655
C401 H103 3.5463 no . .
C401 H113 3.2742 no . 2_645
C401 H218 3.5361 no . .
C401 H227 3.1942 no . 1_455
H13A Cl42 3.2203 no . 2_755
H13A N202 3.4664 no . 2_755
H13A C225 3.2054 no . 2_755
H13A C230 3.4057 no . 2_755
H13A H225 2.5958 no . 2_755
H13B Cl41 3.1700 no . 2_655
H13B O202 2.8405 no . 2_755
H13B N202 3.4912 no . 2_755
H13B C225 3.2288 no . 2_755
H13B C226 3.1507 no . 2_755
H13B C230 2.8702 no . 2_755
H13B H225 3.0654 no . 2_755
H13B H401 3.5507 no . 2_655
H13C C136 3.1902 no . 2_755
H13C H13I 2.8990 no . 2_755
H13C H13J 2.5709 no . 2_755
H13D C117 3.5393 no . 2_755
H13D C122 3.3934 no . 2_755
H13D H13J 3.4028 no . 2_755
H13D H13R 2.9445 no . 2_855
H13D H122 3.5986 no . 2_755
H13E C106 3.1489 no . 1_655
H13E C107 3.5217 no . 1_655
H13E H106 2.4770 no . 1_655
H13F C137 2.8814 no . 2_855
H13F C138 3.0783 no . 2_855
H13F H13K 2.6978 no . 2_855
H13F H13L 2.4625 no . 2_855
H13F H13R 2.4415 no . 2_855
H13F H114 3.5221 no . 1_655
H13G C205 3.3108 no . 1_656
H13G C206 3.1087 no . 1_656
H13G C215 3.1027 no . 1_656
H13G H13M 3.5642 no . 2_745
H13G H13N 2.9958 no . 2_745
H13G H23E 3.5584 no . 2_745
H13G H23O 3.5662 no . 2_745
H13G H205 3.3321 no . 1_656
H13H C215 3.3597 no . 1_656
H13H C216 3.4107 no . 1_656
H13H C233 3.5512 no . 2_745
H13H C234 3.2621 no . 2_745
H13H H23E 3.3930 no . 2_745
H13H H23F 3.3315 no . 2_745
H13H H23O 2.3774 no . 2_745
H13H H204 3.4774 no . 1_756
H13H H222 3.2828 no . 1_656
H13I C109 3.4692 no . 2_745
H13I C114 3.4993 no . 2_745
H13I H13C 2.8990 no . 2_745
H13I H13N 3.2382 no . 2_745
H13I H23E 2.8853 no . 2_745
H13I H23O 3.2234 no . 2_745
H13J Cl41 3.3273 no . 1_655
H13J C132 3.4159 no . 2_745
H13J H13C 2.5709 no . 2_745
H13J H13D 3.4028 no . 2_745
H13K C133 3.3259 no . 2_845
H13K C134 3.0492 no . 2_845
H13K C234 3.1895 no . 2_745
H13K H13F 2.6978 no . 2_845
H13K H13M 2.9137 no . 2_845
H13K H13O 2.5940 no . 2_845
H13K H23M 3.1007 no . 2_745
H13K H23O 2.4521 no . 2_745
H13K H204 3.3427 no . 1_756
H13L Cl42 3.2861 no . 1_655
H13L C109 3.4454 no . 2_745
H13L C114 2.9686 no . 2_745
H13L C133 3.3916 no . 2_845
H13L H13F 2.4625 no . 2_845
H13L H13O 3.5524 no . 2_845
H13L H114 2.6138 no . 2_745
H13M C121 3.1173 no . 2_755
H13M C122 3.1214 no . 2_755
H13M C137 3.5292 no . 2_855
H13M C138 3.3299 no . 2_855
H13M C204 3.1385 no . 2_654
H13M C205 3.3484 no . 2_654
H13M H13G 3.5642 no . 2_755
H13M H13K 2.9137 no . 2_855
H13M H13P 3.4598 no . 2_855
H13M H13R 2.6606 no . 2_855
H13M H121 2.8400 no . 2_755
H13M H122 2.8572 no . 2_755
H13M H204 2.8132 no . 2_654
H13M H205 3.2005 no . 2_654
H13N C205 3.4922 no . 2_654
H13N H13G 2.9958 no . 2_755
H13N H13I 3.2382 no . 2_755
H13N H23P 3.5568 no . 2_754
H13N H23R 3.4891 no . 2_754
H13N H106 3.0318 no . 1_655
H13N H121 3.4025 no . 2_755
H13N H205 3.0001 no . 2_654
H13O C106 3.5850 no . 1_655
H13O C137 3.4359 no . 2_855
H13O C234 3.3064 no . 1_655
H13O H13K 2.5940 no . 2_855
H13O H13L 3.5524 no . 2_855
H13O H13R 3.4765 no . 2_855
H13O H23M 2.7864 no . 1_655
H13O H23N 3.5866 no . 1_655
H13O H23O 3.0670 no . 1_655
H13O H23P 3.2485 no . 2_754
H13O H106 2.6541 no . 1_655
H13O H204 3.0924 no . 2_654
H13O H205 3.1131 no . 2_654
H13P H13M 3.4598 no . 2_845
H13P H122 2.9307 no . 1_655
H13P H204 3.5677 no . 1_756
H13Q Cl41 3.0444 no . 1_655
H13Q Cl42 3.3392 no . 1_655
H13Q C103 3.4978 no . 1_655
H13Q H103 2.6984 no . 1_655
H13R C122 3.4468 no . 1_655
H13R C132 3.4866 no . 2_845
H13R C133 3.0792 no . 2_845
H13R C134 3.2171 no . 2_845
H13R H13D 2.9445 no . 2_845
H13R H13F 2.4415 no . 2_845
H13R H13M 2.6606 no . 2_845
H13R H13O 3.4765 no . 2_845
H13R H122 2.8706 no . 1_655
H23A C101 3.5071 no . .
H23A C107 3.0333 no . .
H23A C108 3.1145 no . .
H23A C110 3.5578 no . .
H23A H105 3.5092 no . 1_655
H23A H110 2.8986 no . .
H23B C101 3.0401 no . .
H23B C106 3.3243 no . .
H23B C107 3.1106 no . .
H23B H23P 3.5885 no . 2_654
H23B H106 3.4479 no . .
H23C H23I 3.1118 no . 2_654
H23D C238 3.2428 no . 2_754
H23D H23L 3.2696 no . 2_754
H23D H23Q 2.9499 no . 2_754
H23D H23R 2.7699 no . 2_754
H23D H105 3.5613 no . 1_655
H23E H13G 3.5584 no . 2_755
H23E H13H 3.3930 no . 2_755
H23E H13I 2.8853 no . 2_755
H23E H23R 2.9616 no . 2_754
H23F C215 3.3015 no . 2_654
H23F C216 2.8038 no . 2_654
H23F C217 2.8606 no . 2_654
H23F C218 3.1985 no . 2_654
H23F C222 3.5578 no . 2_654
H23F H13H 3.3315 no . 2_755
H23F H23L 3.5418 no . 2_754
H23F H23R 2.8053 no . 2_754
H23F H218 3.2765 no . 2_654
H23G Cl31 3.2230 no . 2_645
H23G O101 2.9488 no . 2_745
H23G N101 3.5833 no . 2_745
H23G C123 3.2805 no . 2_745
H23G C124 3.3409 no . 2_745
H23G C129 2.9908 no . 2_745
H23G H124 3.1791 no . 2_745
H23G H301 3.5672 no . 2_645
H23H Cl32 3.2125 no . 2_745
H23H N101 3.3370 no . 2_745
H23H C123 3.5826 no . 2_745
H23H C124 3.1876 no . 2_745
H23H C129 3.3112 no . 2_745
H23H H113 3.5419 no . 2_745
H23H H124 2.5873 no . 2_745
H23I H23C 3.1118 no . 2_644
H23I H23N 2.7221 no . 2_644
H23J C209 3.4191 no . 2_644
H23J C214 3.2113 no . 2_644
H23J H214 3.2974 no . 2_644
H23K C205 3.2018 no . 1_655
H23K C215 3.3941 no . 1_655
H23K H205 2.5597 no . 1_655
H23L Cl32 3.2961 no . 2_745
H23L H23D 3.2696 no . 2_744
H23L H23F 3.5418 no . 2_744
H23L H218 3.1649 no . 1_655
H23M C107 3.4211 no . .
H23M H13K 3.1007 no . 2_755
H23M H13O 2.7864 no . 1_455
H23M H23P 3.0264 no . 2_654
H23M H106 3.1771 no . .
H23N C217 3.2338 no . 2_654
H23N C218 3.5528 no . 2_654
H23N C220 3.4932 no . 2_654
H23N C221 3.1350 no . 2_654
H23N C222 3.0163 no . 2_654
H23N H13O 3.5866 no . 1_455
H23N H23I 2.7221 no . 2_654
H23N H23P 2.9301 no . 2_654
H23N H204 3.5604 no . 2_554
H23N H221 3.5020 no . 2_654
H23N H222 3.3515 no . 2_654
H23O C135 3.1887 no . 2_755
H23O C136 3.3712 no . 2_755
H23O C137 3.2821 no . 2_755
H23O C217 3.5689 no . 2_654
H23O C222 3.3071 no . 2_654
H23O H13G 3.5662 no . 2_755
H23O H13H 2.3774 no . 2_755
H23O H13I 3.2234 no . 2_755
H23O H13K 2.4521 no . 2_755
H23O H13O 3.0670 no . 1_455
H23O H204 3.0047 no . 2_554
H23O H222 3.2125 no . 2_654
H23P C106 3.4055 no . 2_644
H23P C234 3.4216 no . 2_644
H23P H13N 3.5568 no . 2_744
H23P H13O 3.2485 no . 2_744
H23P H23B 3.5885 no . 2_644
H23P H23M 3.0264 no . 2_644
H23P H23N 2.9301 no . 2_644
H23P H105 3.3189 no . 2_644
H23P H106 2.9512 no . 2_644
H23P H205 2.9257 no . 1_655
H23P H213 3.5426 no . 2_644
H23Q C105 3.1771 no . 2_644
H23Q C213 3.4836 no . 2_644
H23Q C214 3.2156 no . 2_644
H23Q H23D 2.9499 no . 2_744
H23Q H105 2.7163 no . 2_644
H23Q H106 3.5056 no . 2_644
H23Q H213 3.2491 no . 2_644
H23Q H214 2.7226 no . 2_644
H23R C232 3.4375 no . 2_744
H23R C233 3.2064 no . 2_744
H23R H13N 3.4891 no . 2_744
H23R H23D 2.7699 no . 2_744
H23R H23E 2.9616 no . 2_744
H23R H23F 2.8053 no . 2_744
H23R H105 3.1363 no . 2_644
H23R H106 3.5693 no . 2_644
H23R H205 2.9237 no . 1_655
H103 Cl41 3.1037 no . .
H103 Cl43 3.1474 no . .
H103 C138 3.5156 no . 1_455
H103 C401 3.5463 no . .
H103 H13Q 2.6984 no . 1_455
H103 H119 2.8457 no . 1_455
H103 H213 3.4759 no . .
H103 H224 3.4093 no . .
H104 Cl41 3.3525 no . .
H104 O201 2.4154 no . 1_455
H104 C118 3.3247 no . 1_455
H104 C228 3.5697 no . 1_455
H104 C229 3.3958 no . 1_455
H104 H118 2.5210 no . 1_455
H104 H119 3.2866 no . 1_455
H104 H213 3.4181 no . .
H104 H214 3.0805 no . .
H104 H228 3.2972 no . 1_455
H105 O201 2.5497 no . 1_455
H105 C110 3.3947 no . 1_455
H105 C111 3.5973 no . 1_455
H105 C238 3.2277 no . 2_654
H105 H23A 3.5092 no . 1_455
H105 H23D 3.5613 no . 1_455
H105 H23P 3.3189 no . 2_654
H105 H23Q 2.7163 no . 2_654
H105 H23R 3.1363 no . 2_654
H105 H110 2.7335 no . 1_455
H105 H111 3.1344 no . 1_455
H105 H213 3.3493 no . .
H105 H214 3.3894 no . .
H106 C111 3.5370 no . 1_455
H106 C133 3.1780 no . 1_455
H106 C134 3.0853 no . 1_455
H106 C238 3.5218 no . 2_654
H106 H13E 2.4770 no . 1_455
H106 H13N 3.0318 no . 1_455
H106 H13O 2.6541 no . 1_455
H106 H23B 3.4479 no . .
H106 H23M 3.1771 no . .
H106 H23P 2.9512 no . 2_654
H106 H23Q 3.5056 no . 2_654
H106 H23R 3.5693 no . 2_654
H106 H111 2.8106 no . 1_455
H106 H213 3.3650 no . .
H110 O201 3.3703 no . .
H110 C105 3.1586 no . 1_655
H110 H23A 2.8986 no . .
H110 H105 2.7335 no . 1_655
H111 C101 3.4413 no . 1_655
H111 C105 3.0028 no . 1_655
H111 C106 2.8024 no . 1_655
H111 H105 3.1344 no . 1_655
H111 H106 2.8106 no . 1_655
H113 Cl32 3.2015 no . .
H113 Cl41 3.3522 no . 2_655
H113 Cl42 3.2464 no . 2_655
H113 O202 2.8269 no . 2_755
H113 C401 3.2742 no . 2_655
H113 H23H 3.5419 no . 2_755
H113 H401 2.9124 no . 2_655
H114 Cl42 2.8486 no . 2_655
H114 O101 3.0537 no . 1_455
H114 C137 3.5811 no . 2_755
H114 C301 3.4439 no . .
H114 H13F 3.5221 no . 1_455
H114 H13L 2.6138 no . 2_755
H114 H301 2.7587 no . .
H118 O201 3.1389 no . .
H118 C104 2.9737 no . 1_655
H118 C105 3.5870 no . 1_655
H118 H104 2.5210 no . 1_655
H119 Cl41 3.4997 no . 1_655
H119 C103 3.0249 no . 1_655
H119 C104 3.2785 no . 1_655
H119 H103 2.8457 no . 1_655
H119 H104 3.2866 no . 1_655
H121 C134 3.5625 no . 2_745
H121 C201 2.9311 no . 1_656
H121 C202 2.9773 no . 1_656
H121 C203 2.8983 no . 1_656
H121 C204 2.7691 no . 1_656
H121 C205 2.7326 no . 1_656
H121 C206 2.8259 no . 1_656
H121 H13M 2.8400 no . 2_745
H121 H13N 3.4025 no . 2_745
H121 H202 3.5955 no . 1_656
H121 H203 3.4836 no . 1_656
H121 H204 3.2933 no . 1_656
H121 H205 3.2494 no . 1_656
H122 Cl33 3.5318 no . .
H122 C138 3.3514 no . 1_455
H122 C203 3.1338 no . 1_656
H122 C204 3.3139 no . 1_656
H122 H13D 3.5986 no . 2_745
H122 H13M 2.8572 no . 2_745
H122 H13P 2.9307 no . 1_455
H122 H13R 2.8706 no . 1_455
H122 H127 2.8118 no . 1_455
H122 H203 3.0535 no . 1_656
H122 H204 3.3493 no . 1_656
H124 Cl32 3.1409 no . .
H124 Cl33 3.3874 no . .
H124 C235 3.3225 no . 2_755
H124 H23G 3.1791 no . 2_755
H124 H23H 2.5873 no . 2_755
H125 Cl33 3.3450 no . .
H125 C201 3.4180 no . 1_656
H125 C202 3.5170 no . 1_656
H125 C207 3.0839 no . 1_656
H125 C208 3.3601 no . 1_656
H125 H202 3.3009 no . 1_656
H127 Cl33 3.4934 no . 1_655
H127 C102 3.5081 no . 1_655
H127 C115 3.1517 no . 1_655
H127 C116 3.2958 no . 1_655
H127 C122 3.5480 no . 1_655
H127 H122 2.8118 no . 1_655
H127 H203 3.2106 no . 1_756
H128 Cl33 3.1233 no . 1_655
H128 C101 3.1277 no . 1_655
H128 C102 3.3876 no . 1_655
H128 C107 2.8774 no . 1_655
H128 C108 3.1127 no . 1_655
H128 C115 3.4653 no . 1_655
H128 C301 3.2278 no . 1_655
H128 H301 2.6771 no . 1_655
H202 Cl31 3.0451 no . 1_454
H202 Cl33 3.0692 no . 1_454
H202 C301 3.4578 no . 1_454
H202 H121 3.5955 no . 1_454
H202 H125 3.3009 no . 1_454
H202 H211 2.8305 no . 1_455
H203 Cl31 3.4058 no . 1_454
H203 Cl33 3.5984 no . 1_454
H203 O102 2.4020 no . 1_354
H203 C127 3.5348 no . 1_354
H203 C130 3.3802 no . 1_354
H203 C210 3.4090 no . 1_455
H203 H121 3.4836 no . 1_454
H203 H122 3.0535 no . 1_454
H203 H127 3.2106 no . 1_354
H203 H210 2.5793 no . 1_455
H203 H211 3.3973 no . 1_455
H203 H222 3.3927 no . 1_455
H204 O102 2.6910 no . 1_354
H204 C134 3.3582 no . 2_644
H204 C221 3.5024 no . 1_455
H204 C222 3.3185 no . 1_455
H204 H13H 3.4774 no . 1_354
H204 H13K 3.3427 no . 1_354
H204 H13M 2.8132 no . 2_644
H204 H13O 3.0924 no . 2_644
H204 H13P 3.5677 no . 1_354
H204 H23N 3.5604 no . 2_544
H204 H23O 3.0047 no . 2_544
H204 H121 3.2933 no . 1_454
H204 H122 3.3493 no . 1_454
H204 H221 3.0776 no . 1_455
H204 H222 2.7315 no . 1_455
H205 C134 3.2891 no . 2_644
H205 C221 3.5777 no . 1_455
H205 C237 3.2923 no . 1_455
H205 C238 3.1864 no . 1_455
H205 H13G 3.3321 no . 1_454
H205 H13M 3.2005 no . 2_644
H205 H13N 3.0001 no . 2_644
H205 H13O 3.1131 no . 2_644
H205 H23K 2.5597 no . 1_455
H205 H23P 2.9257 no . 1_455
H205 H23R 2.9237 no . 1_455
H205 H121 3.2494 no . 1_454
H205 H221 2.8815 no . 1_455
H210 Cl31 3.4459 no . 1_554
H210 O102 2.9572 no . 1_454
H210 C203 3.0960 no . 1_655
H210 H203 2.5793 no . 1_655
H211 Cl31 3.2956 no . 1_554
H211 C202 3.1113 no . 1_655
H211 C203 3.4314 no . 1_655
H211 H202 2.8305 no . 1_655
H211 H203 3.3973 no . 1_655
H213 C101 2.8810 no . .
H213 C102 2.9068 no . .
H213 C103 2.8955 no . .
H213 C104 2.8537 no . .
H213 C105 2.8070 no . .
H213 C106 2.8198 no . .
H213 H23P 3.5426 no . 2_654
H213 H23Q 3.2491 no . 2_654
H213 H103 3.4759 no . .
H213 H104 3.4181 no . .
H213 H105 3.3493 no . .
H213 H106 3.3650 no . .
H214 Cl43 3.5625 no . .
H214 O201 3.4593 no . 1_455
H214 C104 3.1798 no . .
H214 C105 3.3650 no . .
H214 H23J 3.2974 no . 2_654
H214 H23Q 2.7226 no . 2_654
H214 H104 3.0805 no . .
H214 H105 3.3894 no . .
H214 H228 2.7343 no . 1_455
H218 Cl32 2.8697 no . 2_645
H218 O202 3.1311 no . 1_455
H218 C401 3.5361 no . .
H218 H23F 3.2765 no . 2_644
H218 H23L 3.1649 no . 1_455
H218 H401 2.8501 no . .
H219 Cl31 3.3377 no . 2_645
H219 Cl32 3.2567 no . 2_645
H219 Cl42 3.2927 no . .
H219 O101 2.9241 no . 2_745
H219 C301 3.2612 no . 2_645
H219 H301 2.8850 no . 2_645
H221 C203 3.5489 no . 1_655
H221 C204 2.8937 no . 1_655
H221 C205 2.7774 no . 1_655
H221 C206 3.3843 no . 1_655
H221 H23N 3.5020 no . 2_644
H221 H204 3.0776 no . 1_655
H221 H205 2.8815 no . 1_655
H222 O102 2.9607 no . 1_454
H222 C203 3.4472 no . 1_655
H222 C204 3.0713 no . 1_655
H222 H13H 3.2828 no . 1_454
H222 H23N 3.3515 no . 2_644
H222 H23O 3.2125 no . 2_644
H222 H203 3.3927 no . 1_655
H222 H204 2.7315 no . 1_655
H224 Cl43 3.2860 no . .
H224 C115 3.3630 no . .
H224 C116 3.5968 no . .
H224 H103 3.4093 no . .
H225 Cl42 3.1057 no . .
H225 Cl43 3.4412 no . .
H225 C131 3.2789 no . 2_745
H225 H13A 2.5958 no . 2_745
H225 H13B 3.0654 no . 2_745
H227 Cl43 3.1357 no . 1_655
H227 C201 3.2777 no . 1_655
H227 C206 3.0591 no . 1_655
H227 C207 3.3386 no . 1_655
H227 C215 2.8469 no . 1_655
H227 C216 3.0879 no . 1_655
H227 C401 3.1942 no . 1_655
H227 H401 2.6165 no . 1_655
H228 Cl43 3.4748 no . 1_655
H228 C201 3.3855 no . 1_655
H228 C207 2.9533 no . 1_655
H228 C208 3.0772 no . 1_655
H228 C214 3.4105 no . 1_655
H228 H104 3.2972 no . 1_655
H228 H214 2.7343 no . 1_655
H301 O101 2.3136 no . 1_455
H301 C114 3.1714 no . .
H301 C123 3.3888 no . 1_455
H301 C128 3.0509 no . 1_455
H301 C129 3.2147 no . 1_455
H301 H23G 3.5672 no . 2_655
H301 H114 2.7587 no . .
H301 H128 2.6771 no . 1_455
H301 H219 2.8850 no . 2_655
H401 O202 2.2813 no . 1_455
H401 C218 3.2130 no . .
H401 C226 3.3530 no . 1_455
H401 C227 3.0036 no . 1_455
H401 C230 3.1753 no . 1_455
H401 H13B 3.5507 no . 2_645
H401 H113 2.9124 no . 2_645
H401 H218 2.8501 no . .
H401 H227 2.6165 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 938707'