# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
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#  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 
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 N4, C H Cl3'
_chemical_formula_sum            'C41 H31 Cl3 N4'
_chemical_formula_weight         686.05

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   38.9202(4)
_cell_length_b                   12.3160(3)
_cell_length_c                   14.8423(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.601(4)
_cell_angle_gamma                90
_cell_volume                     7014.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    51501
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.297
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.107
0 0 1 0.182
-1 0 0 0.042
1 0 0 0.083
0 1 0 0.187
0 -1 0 0.037


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_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 Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51443
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             14610
_reflns_number_gt                10843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0617P)²+22.0884P] 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   0.08(7)
_refine_ls_number_reflns         14610
_refine_ls_number_parameters     865
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.81506(5) 0.78713(14) 0.91230(11) 0.0598(5) Uani 1 1 d . . .
Cl2 Cl 0.51208(5) 1.28418(13) 0.78083(11) 0.0547(4) Uani 1 1 d . . .
Cl6 Cl 0.80281(6) 0.56450(15) 0.95597(12) 0.0681(5) Uani 1 1 d . . .
Cl3 Cl 0.52324(6) 1.06099(14) 0.83383(14) 0.0707(6) Uani 1 1 d . . .
Cl1 Cl 0.58195(6) 1.1980(2) 0.8243(2) 0.0951(9) Uani 1 1 d . . .
Cl5 Cl 0.74503(6) 0.70196(19) 0.8872(2) 0.0926(8) Uani 1 1 d . . .
C110 C 0.60959(11) 0.8992(4) 0.7755(3) 0.0204(9) Uani 1 1 d . . .
H110 H 0.5915 0.9403 0.7916 0.024 Uiso 1 1 d R . .
C127 C 0.66796(12) 0.6208(4) 1.0031(3) 0.0238(10) Uani 1 1 d . . .
H127 H 0.6841 0.6677 1.0359 0.029 Uiso 1 1 d R . .
C10 C 0.71791(12) 1.4012(4) 0.8188(3) 0.0237(10) Uani 1 1 d . . .
H10 H 0.7362 1.4425 0.8493 0.028 Uiso 1 1 d R . .
C11 C 0.68899(12) 1.4532(4) 0.7704(3) 0.0261(10) Uani 1 1 d . . .
H11 H 0.6879 1.5286 0.7689 0.031 Uiso 1 1 d R . .
C131 C 0.70786(13) 0.4699(4) 1.0492(3) 0.0265(10) Uani 1 1 d . . .
C128 C 0.67528(12) 0.5094(4) 1.0016(3) 0.0228(10) Uani 1 1 d . . .
C114 C 0.63454(12) 0.7266(4) 0.7493(3) 0.0236(10) Uani 1 1 d . . .
H114 H 0.6332 0.6512 0.7478 0.028 Uiso 1 1 d R . .
C30 C 0.71011(12) 0.9836(4) 0.9420(3) 0.0242(10) Uani 1 1 d . . .
H30 H 0.7262 0.9371 0.9226 0.029 Uiso 1 1 d R . .
C4 C 0.75146(11) 1.2336(4) 0.8741(3) 0.0206(9) Uani 1 1 d . . .
C14 C 0.69317(12) 1.2286(4) 0.7735(3) 0.0245(10) Uani 1 1 d . . .
H14 H 0.6947 1.1532 0.7733 0.029 Uiso 1 1 d R . .
C119 C 0.79394(12) 1.1723(4) 0.6443(3) 0.0261(10) Uani 1 1 d . . .
H119 H 0.7963 1.2369 0.6135 0.031 Uiso 1 1 d R . .
C25 C 0.71723(11) 1.0952(4) 0.9492(3) 0.0204(9) Uani 1 1 d . . .
C106 C 0.54808(12) 0.5807(4) 0.8665(3) 0.0217(9) Uani 1 1 d . . .
H106 H 0.5495 0.5171 0.9006 0.026 Uiso 1 1 d R . .
C115 C 0.69659(12) 0.9429(4) 0.7063(3) 0.0245(10) Uani 1 1 d . . .
C101 C 0.51574(12) 0.6199(4) 0.8272(3) 0.0255(10) Uani 1 1 d . . .
C18 C 0.56594(13) 1.6303(4) 0.5623(3) 0.0262(10) Uani 1 1 d . . .
H18 H 0.5855 1.6682 0.5515 0.031 Uiso 1 1 d R . .
C103 C 0.54387(12) 0.7723(4) 0.7673(3) 0.0256(10) Uani 1 1 d . . .
H103 H 0.5422 0.8372 0.7349 0.031 Uiso 1 1 d R . .
C113 C 0.66309(12) 0.7776(4) 0.7242(3) 0.0250(10) Uani 1 1 d . . .
H113 H 0.6807 0.7362 0.7057 0.030 Uiso 1 1 d R . .
C112 C 0.66584(12) 0.8916(4) 0.7261(3) 0.0235(10) Uani 1 1 d . . .
C117 C 0.75643(12) 1.0313(4) 0.6886(3) 0.0240(10) Uani 1 1 d . . .
C13 C 0.66412(12) 1.2782(4) 0.7252(3) 0.0239(10) Uani 1 1 d . . .
H13 H 0.6463 1.2362 0.6934 0.029 Uiso 1 1 d R . .
C19 C 0.53311(13) 1.6729(4) 0.5324(3) 0.0265(11) Uani 1 1 d . . .
H19 H 0.5310 1.7391 0.5019 0.032 Uiso 1 1 d R . .
C32 C 0.59458(14) 0.9422(4) 1.0260(3) 0.0318(11) Uani 1 1 d . . .
C130 C 0.61945(12) 0.4811(4) 0.9057(3) 0.0228(10) Uani 1 1 d . . .
H130 H 0.6032 0.4338 0.8738 0.027 Uiso 1 1 d R . .
C26 C 0.69264(12) 1.1622(4) 0.9789(3) 0.0240(10) Uani 1 1 d . . .
H26 H 0.6971 1.2362 0.9853 0.029 Uiso 1 1 d R . .
C109 C 0.60766(11) 0.7867(4) 0.7769(3) 0.0203(9) Uani 1 1 d . . .
C17 C 0.57015(12) 1.5312(4) 0.6082(3) 0.0243(10) Uani 1 1 d . . .
C3 C 0.78416(12) 1.2788(4) 0.8672(3) 0.0260(10) Uani 1 1 d . . .
H3 H 0.7852 1.3425 0.8342 0.031 Uiso 1 1 d R . .
C111 C 0.63789(13) 0.9506(4) 0.7505(3) 0.0261(10) Uani 1 1 d . . .
H111 H 0.6386 1.0261 0.7498 0.031 Uiso 1 1 d R . .
C6 C 0.78153(12) 1.0906(4) 0.9670(3) 0.0215(9) Uani 1 1 d . . .
H6 H 0.7807 1.0266 0.9998 0.026 Uiso 1 1 d R . .
C27 C 0.66184(12) 1.1215(4) 0.9987(3) 0.0248(10) Uani 1 1 d . . .
H27 H 0.6456 1.1684 1.0174 0.030 Uiso 1 1 d R . .
C118 C 0.76103(12) 1.1291(4) 0.6449(3) 0.0259(10) Uani 1 1 d . . .
H118 H 0.7416 1.1664 0.6154 0.031 Uiso 1 1 d R . .
C138 C 0.78393(14) 0.3090(4) 1.1301(3) 0.0305(11) Uani 1 1 d . . .
H138 H 0.7695 0.2535 1.1037 0.037 Uiso 1 1 d R . .
C129 C 0.65063(12) 0.4403(4) 0.9526(3) 0.0255(10) Uani 1 1 d . . .
H129 H 0.6550 0.3661 0.9517 0.031 Uiso 1 1 d R . .
C104 C 0.57669(11) 0.7307(4) 0.8017(3) 0.0202(9) Uani 1 1 d . . .
C120 C 0.82381(13) 1.1191(5) 0.6903(4) 0.0321(12) Uani 1 1 d . . .
C126 C 0.63679(11) 0.6613(4) 0.9564(3) 0.0215(9) Uani 1 1 d . . .
H126 H 0.6322 0.7353 0.9587 0.026 Uiso 1 1 d R . .
C33 C 0.55996(13) 0.9160(4) 1.0420(3) 0.0284(11) Uani 1 1 d . . .
C29 C 0.67965(12) 0.9422(4) 0.9628(3) 0.0265(10) Uani 1 1 d . . .
H29 H 0.6755 0.8679 0.9587 0.032 Uiso 1 1 d R . .
C132 C 0.73597(14) 0.4417(4) 1.0885(3) 0.0304(11) Uani 1 1 d . . .
C1 C 0.81345(12) 1.1335(4) 0.9577(3) 0.0274(11) Uani 1 1 d . . .
C105 C 0.57891(12) 0.6354(4) 0.8560(3) 0.0226(10) Uani 1 1 d . . .
C12 C 0.66134(12) 1.3912(4) 0.7240(3) 0.0236(10) Uani 1 1 d . . .
C2 C 0.81491(13) 1.2295(4) 0.9094(4) 0.0308(11) Uani 1 1 d . . .
C116 C 0.72304(12) 0.9851(4) 0.6951(3) 0.0260(10) Uani 1 1 d . . .
C36 C 0.48990(14) 0.8712(5) 1.0604(4) 0.0349(12) Uani 1 1 d . . .
C9 C 0.72021(12) 1.2883(4) 0.8226(3) 0.0202(9) Uani 1 1 d . . .
C133 C 0.77057(13) 0.4140(4) 1.1320(3) 0.0278(11) Uani 1 1 d . . .
C16 C 0.60382(14) 1.4847(4) 0.6436(3) 0.0284(11) Uani 1 1 d . . .
C125 C 0.61232(11) 0.5923(3) 0.9060(3) 0.0187(9) Uani 1 1 d . . .
N3 N 0.47022(12) 1.6618(4) 0.5219(4) 0.0445(12) Uani 1 1 d . . .
C20 C 0.50293(13) 1.6178(4) 0.5479(4) 0.0309(11) Uani 1 1 d . . .
C5 C 0.75027(12) 1.1402(4) 0.9279(3) 0.0202(9) Uani 1 1 d . . .
N2 N 0.87299(13) 1.3250(5) 0.8933(4) 0.0549(15) Uani 1 1 d . . .
C137 C 0.81794(13) 0.2863(4) 1.1674(3) 0.0312(12) Uani 1 1 d . . .
H137 H 0.8263 0.2160 1.1638 0.037 Uiso 1 1 d R . .
C107 C 0.48498(14) 0.5574(5) 0.8334(4) 0.0387(13) Uani 1 1 d . . .
C135 C 0.82654(14) 0.4708(5) 1.2158(4) 0.0356(12) Uani 1 1 d . . .
H135 H 0.8405 0.5251 1.2463 0.043 Uiso 1 1 d R . .
C22 C 0.54023(14) 1.4758(4) 0.6205(4) 0.0338(12) Uani 1 1 d . . .
H22 H 0.5424 1.4083 0.6490 0.041 Uiso 1 1 d R . .
C38 C 0.54590(14) 0.8119(4) 1.0267(4) 0.0328(12) Uani 1 1 d . . .
H38 H 0.5598 0.7560 1.0109 0.039 Uiso 1 1 d R . .
C15 C 0.63040(13) 1.4430(4) 0.6785(3) 0.0268(10) Uani 1 1 d . . .
C31 C 0.62234(14) 0.9696(4) 1.0112(3) 0.0284(11) Uani 1 1 d . . .
C134 C 0.79269(14) 0.4944(4) 1.1775(4) 0.0321(11) Uani 1 1 d . . .
H134 H 0.7843 0.5647 1.1817 0.039 Uiso 1 1 d R . .
C136 C 0.84040(13) 0.3671(5) 1.2098(3) 0.0335(12) Uani 1 1 d . . .
C122 C 0.78633(14) 0.9773(5) 0.7302(4) 0.0351(12) Uani 1 1 d . . .
H122 H 0.7842 0.9104 0.7578 0.042 Uiso 1 1 d R . .
N5 N 0.46089(13) 0.5045(5) 0.8351(4) 0.0602(17) Uani 1 1 d . . .
N7 N 0.85654(11) 1.1635(4) 0.6959(4) 0.0441(12) Uani 1 1 d . . .
C34 C 0.53860(14) 0.9976(4) 1.0687(4) 0.0309(11) Uani 1 1 d . . .
H34 H 0.5473 1.0675 1.0801 0.037 Uiso 1 1 d R . .
N4 N 0.45611(13) 0.8511(4) 1.0698(4) 0.0479(13) Uani 1 1 d . . .
C121 C 0.81912(14) 1.0203(5) 0.7314(4) 0.0384(13) Uani 1 1 d . . .
H121 H 0.8385 0.9820 0.7599 0.046 Uiso 1 1 d R . .
C102 C 0.51372(12) 0.7194(4) 0.7799(3) 0.0249(10) Uani 1 1 d . . .
C7 C 0.84542(14) 1.0808(5) 0.9999(4) 0.0392(13) Uani 1 1 d . . .
C28 C 0.65479(12) 1.0103(4) 0.9910(3) 0.0254(10) Uani 1 1 d . . .
N8 N 0.87531(13) 0.3453(4) 1.2448(4) 0.0469(13) Uani 1 1 d . . .
C35 C 0.50458(15) 0.9745(5) 1.0779(4) 0.0362(12) Uani 1 1 d . . .
H35 H 0.4909 1.0294 1.0966 0.043 Uiso 1 1 d R . .
C108 C 0.48039(14) 0.7672(5) 0.7436(4) 0.0376(13) Uani 1 1 d . . .
C21 C 0.50765(15) 1.5176(5) 0.5923(4) 0.0387(13) Uani 1 1 d . . .
H21 H 0.4883 1.4785 0.6031 0.046 Uiso 1 1 d R . .
N6 N 0.45448(13) 0.8086(4) 0.7142(4) 0.0515(14) Uani 1 1 d . . .
C8 C 0.84759(14) 1.2805(5) 0.9006(4) 0.0375(13) Uani 1 1 d . . .
C42 C 0.78864(16) 0.6725(5) 0.8837(4) 0.0418(14) Uani 1 1 d . . .
H42 H 0.7906 0.6512 0.8212 0.050 Uiso 1 1 d R . .
C41 C 0.53863(16) 1.1699(5) 0.7768(4) 0.0411(14) Uani 1 1 d . . .
H41 H 0.5378 1.1494 0.7126 0.049 Uiso 1 1 d R . .
C37 C 0.51185(14) 0.7907(4) 1.0353(4) 0.0336(12) Uani 1 1 d . . .
H37 H 0.5031 0.7208 1.0240 0.040 Uiso 1 1 d R . .
C24 C 0.43957(14) 1.5996(6) 0.5344(5) 0.0545(18) Uani 1 1 d . . .
H24A H 0.4383 1.5341 0.4989 0.065 Uiso 1 1 d R . .
H24B H 0.4190 1.6423 0.5153 0.065 Uiso 1 1 d R . .
H24C H 0.4412 1.5816 0.5979 0.065 Uiso 1 1 d R . .
C23 C 0.46403(15) 1.7609(5) 0.4744(5) 0.0491(16) Uani 1 1 d . . .
H23A H 0.4822 1.8114 0.4968 0.059 Uiso 1 1 d R . .
H23B H 0.4420 1.7899 0.4838 0.059 Uiso 1 1 d R . .
H23C H 0.4636 1.7489 0.4103 0.059 Uiso 1 1 d R . .
C123 C 0.86279(14) 1.2615(5) 0.6482(4) 0.0422(14) Uani 1 1 d . . .
H123A H 0.8637 1.2448 0.5855 0.051 Uiso 1 1 d R . .
H123B H 0.8845 1.2929 0.6763 0.051 Uiso 1 1 d R . .
H123C H 0.8443 1.3122 0.6511 0.051 Uiso 1 1 d R . .
N1 N 0.87017(14) 1.0394(5) 1.0335(4) 0.0603(16) Uani 1 1 d . . .
C124 C 0.88663(14) 1.1063(5) 0.7445(5) 0.0478(16) Uani 1 1 d . . .
H124A H 0.8831 1.0905 0.8057 0.057 Uiso 1 1 d R . .
H124B H 0.9070 1.1509 0.7465 0.057 Uiso 1 1 d R . .
H124C H 0.8898 1.0397 0.7133 0.057 Uiso 1 1 d R . .
C140 C 0.88746(16) 0.2335(6) 1.2517(5) 0.0524(16) Uani 1 1 d . . .
H140A H 0.8764 0.1953 1.2955 0.063 Uiso 1 1 d R . .
H140B H 0.9123 0.2324 1.2709 0.063 Uiso 1 1 d R . .
H140C H 0.8817 0.1990 1.1931 0.063 Uiso 1 1 d R . .
C139 C 0.89579(17) 0.4234(6) 1.3010(6) 0.064(2) Uani 1 1 d . . .
H139A H 0.8954 0.4911 1.2688 0.077 Uiso 1 1 d R . .
H139B H 0.9194 0.3979 1.3159 0.077 Uiso 1 1 d R . .
H139C H 0.8864 0.4337 1.3562 0.077 Uiso 1 1 d R . .
C40 C 0.44159(17) 0.7428(6) 1.0493(5) 0.0576(18) Uani 1 1 d . . .
H40A H 0.4427 0.7246 0.9869 0.069 Uiso 1 1 d R . .
H40B H 0.4177 0.7421 1.0583 0.069 Uiso 1 1 d R . .
H40C H 0.4547 0.6907 1.0892 0.069 Uiso 1 1 d R . .
C39 C 0.43312(18) 0.9368(6) 1.0854(7) 0.070(2) Uani 1 1 d . . .
H39A H 0.4424 0.9731 1.1415 0.084 Uiso 1 1 d R . .
H39B H 0.4106 0.9072 1.0899 0.084 Uiso 1 1 d R . .
H39C H 0.4309 0.9878 1.0359 0.084 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl4 C42 1.756(6) . ?
Cl2 C41 1.753(6) . ?
Cl6 C42 1.740(6) . ?
Cl3 C41 1.745(6) . ?
Cl1 C41 1.750(7) . ?
Cl5 C42 1.745(6) . ?
C110 C111 1.374(7) . ?
C110 C109 1.388(6) . ?
C110 H110 0.9301 . ?
C127 C126 1.386(6) . ?
C127 C128 1.402(7) . ?
C127 H127 0.9299 . ?
C10 C11 1.387(7) . ?
C10 C9 1.395(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(7) . ?
C11 H11 0.9300 . ?
C131 C132 1.202(7) . ?
C131 C128 1.429(7) . ?
C128 C129 1.393(7) . ?
C114 C113 1.381(7) . ?
C114 C109 1.398(6) . ?
C114 H114 0.9300 . ?
C30 C29 1.372(7) . ?
C30 C25 1.403(6) . ?
C30 H30 0.9300 . ?
C4 C5 1.407(6) . ?
C4 C3 1.408(7) . ?
C4 C9 1.486(6) . ?
C14 C13 1.377(7) . ?
C14 C9 1.386(6) . ?
C14 H14 0.9300 . ?
C119 C118 1.388(7) . ?
C119 C120 1.408(7) . ?
C119 H119 0.9300 . ?
C25 C26 1.389(6) . ?
C25 C5 1.482(6) . ?
C106 C101 1.383(7) . ?
C106 C105 1.408(6) . ?
C106 H106 0.9300 . ?
C115 C116 1.189(7) . ?
C115 C112 1.427(6) . ?
C101 C102 1.407(7) . ?
C101 C107 1.440(7) . ?
C18 C19 1.384(7) . ?
C18 C17 1.394(7) . ?
C18 H18 0.9299 . ?
C103 C102 1.381(7) . ?
C103 C104 1.392(6) . ?
C103 H103 0.9299 . ?
C113 C112 1.408(7) . ?
C113 H113 0.9299 . ?
C112 C111 1.405(7) . ?
C117 C122 1.392(7) . ?
C117 C118 1.394(7) . ?
C117 C116 1.437(7) . ?
C13 C12 1.395(7) . ?
C13 H13 0.9301 . ?
C19 C20 1.408(7) . ?
C19 H19 0.9300 . ?
C32 C31 1.187(7) . ?
C32 C33 1.443(7) . ?
C130 C129 1.388(7) . ?
C130 C125 1.398(6) . ?
C130 H130 0.9300 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C109 C104 1.487(6) . ?
C17 C22 1.388(7) . ?
C17 C16 1.446(7) . ?
C3 C2 1.394(7) . ?
C3 H3 0.9299 . ?
C111 H111 0.9301 . ?
C6 C1 1.378(7) . ?
C6 C5 1.398(6) . ?
C6 H6 0.9300 . ?
C27 C28 1.398(7) . ?
C27 H27 0.9301 . ?
C118 H118 0.9299 . ?
C138 C137 1.376(7) . ?
C138 C133 1.396(7) . ?
C138 H138 0.9301 . ?
C129 H129 0.9300 . ?
C104 C105 1.418(7) . ?
C120 N7 1.376(7) . ?
C120 C121 1.387(8) . ?
C126 C125 1.397(6) . ?
C126 H126 0.9301 . ?
C33 C38 1.397(7) . ?
C33 C34 1.403(7) . ?
C29 C28 1.396(7) . ?
C29 H29 0.9299 . ?
C132 C133 1.434(7) . ?
C1 C2 1.389(7) . ?
C1 C7 1.450(7) . ?
C105 C125 1.484(6) . ?
C12 C15 1.429(7) . ?
C2 C8 1.443(8) . ?
C36 N4 1.368(7) . ?
C36 C37 1.399(8) . ?
C36 C35 1.401(8) . ?
C133 C134 1.408(7) . ?
C16 C15 1.193(7) . ?
N3 C20 1.379(7) . ?
N3 C23 1.410(8) . ?
N3 C24 1.456(7) . ?
C20 C21 1.397(8) . ?
N2 C8 1.151(7) . ?
C137 C136 1.402(7) . ?
C137 H137 0.9300 . ?
C107 N5 1.145(7) . ?
C135 C134 1.376(7) . ?
C135 C136 1.395(8) . ?
C135 H135 0.9301 . ?
C22 C21 1.368(8) . ?
C22 H22 0.9299 . ?
C38 C37 1.377(7) . ?
C38 H38 0.9301 . ?
C31 C28 1.436(7) . ?
C134 H134 0.9301 . ?
C136 N8 1.397(7) . ?
C122 C121 1.379(7) . ?
C122 H122 0.9300 . ?
N7 C123 1.441(8) . ?
N7 C124 1.451(7) . ?
C34 C35 1.383(7) . ?
C34 H34 0.9301 . ?
N4 C39 1.428(9) . ?
N4 C40 1.460(8) . ?
C121 H121 0.9302 . ?
C102 C108 1.444(7) . ?
C7 N1 1.129(7) . ?
N8 C139 1.426(8) . ?
N8 C140 1.454(8) . ?
C35 H35 0.9301 . ?
C108 N6 1.150(7) . ?
C21 H21 0.9302 . ?
C42 H42 0.9799 . ?
C41 H41 0.9801 . ?
C37 H37 0.9302 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9601 . ?
C23 H23A 0.9601 . ?
C23 H23B 0.9598 . ?
C23 H23C 0.9601 . ?
C123 H123A 0.9600 . ?
C123 H123B 0.9599 . ?
C123 H123C 0.9602 . ?
C124 H124A 0.9600 . ?
C124 H124B 0.9602 . ?
C124 H124C 0.9600 . ?
C140 H140A 0.9601 . ?
C140 H140B 0.9599 . ?
C140 H140C 0.9599 . ?
C139 H139A 0.9601 . ?
C139 H139B 0.9601 . ?
C139 H139C 0.9599 . ?
C40 H40A 0.9599 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9602 . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C111 C110 C109 120.8(4) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.6 . . ?
C126 C127 C128 120.5(4) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.7 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.3 . . ?
C132 C131 C128 176.7(6) . . ?
C129 C128 C127 118.8(4) . . ?
C129 C128 C131 121.8(4) . . ?
C127 C128 C131 119.4(4) . . ?
C113 C114 C109 120.9(4) . . ?
C113 C114 H114 119.5 . . ?
C109 C114 H114 119.5 . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.5 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 C9 124.2(4) . . ?
C3 C4 C9 117.1(4) . . ?
C13 C14 C9 121.6(5) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.1 . . ?
C118 C119 C120 120.5(5) . . ?
C118 C119 H119 119.7 . . ?
C120 C119 H119 119.8 . . ?
C26 C25 C30 117.9(4) . . ?
C26 C25 C5 120.9(4) . . ?
C30 C25 C5 121.2(4) . . ?
C101 C106 C105 121.2(4) . . ?
C101 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C116 C115 C112 176.1(5) . . ?
C106 C101 C102 119.1(4) . . ?
C106 C101 C107 119.6(4) . . ?
C102 C101 C107 121.3(4) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.4 . . ?
C102 C103 C104 121.7(4) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.2 . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C111 C112 C113 117.5(4) . . ?
C111 C112 C115 122.4(4) . . ?
C113 C112 C115 120.1(4) . . ?
C122 C117 C118 117.2(4) . . ?
C122 C117 C116 118.6(5) . . ?
C118 C117 C116 124.2(4) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.9 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.6 . . ?
C31 C32 C33 176.2(6) . . ?
C129 C130 C125 120.7(4) . . ?
C129 C130 H130 119.5 . . ?
C125 C130 H130 119.8 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.2 . . ?
C110 C109 C114 118.7(4) . . ?
C110 C109 C104 121.0(4) . . ?
C114 C109 C104 120.2(4) . . ?
C22 C17 C18 117.5(4) . . ?
C22 C17 C16 119.1(5) . . ?
C18 C17 C16 123.4(5) . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.4 . . ?
C110 C111 C112 121.4(4) . . ?
C110 C111 H111 119.4 . . ?
C112 C111 H111 119.2 . . ?
C1 C6 C5 121.8(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.0 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.9 . . ?
C119 C118 C117 121.6(5) . . ?
C119 C118 H118 119.2 . . ?
C117 C118 H118 119.2 . . ?
C137 C138 C133 121.1(5) . . ?
C137 C138 H138 119.6 . . ?
C133 C138 H138 119.3 . . ?
C130 C129 C128 120.6(4) . . ?
C130 C129 H129 119.7 . . ?
C128 C129 H129 119.7 . . ?
C103 C104 C105 118.6(4) . . ?
C103 C104 C109 118.1(4) . . ?
C105 C104 C109 123.3(4) . . ?
N7 C120 C121 120.7(5) . . ?
N7 C120 C119 121.8(5) . . ?
C121 C120 C119 117.5(5) . . ?
C127 C126 C125 120.7(4) . . ?
C127 C126 H126 119.5 . . ?
C125 C126 H126 119.8 . . ?
C38 C33 C34 117.9(5) . . ?
C38 C33 C32 122.0(5) . . ?
C34 C33 C32 119.9(5) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.4 . . ?
C131 C132 C133 176.0(6) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 C7 120.5(5) . . ?
C2 C1 C7 119.9(5) . . ?
C106 C105 C104 119.1(4) . . ?
C106 C105 C125 117.7(4) . . ?
C104 C105 C125 123.1(4) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 C15 120.6(4) . . ?
C11 C12 C15 120.4(4) . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 C8 121.9(5) . . ?
C3 C2 C8 118.3(5) . . ?
C115 C116 C117 175.1(5) . . ?
N4 C36 C37 122.6(5) . . ?
N4 C36 C35 121.0(5) . . ?
C37 C36 C35 116.4(5) . . ?
C14 C9 C10 118.0(4) . . ?
C14 C9 C4 121.0(4) . . ?
C10 C9 C4 120.9(4) . . ?
C138 C133 C134 117.4(4) . . ?
C138 C133 C132 122.4(5) . . ?
C134 C133 C132 120.1(5) . . ?
C15 C16 C17 174.7(6) . . ?
C126 C125 C130 118.7(4) . . ?
C126 C125 C105 120.8(4) . . ?
C130 C125 C105 120.5(4) . . ?
C20 N3 C23 123.6(5) . . ?
C20 N3 C24 119.7(5) . . ?
C23 N3 C24 116.4(5) . . ?
N3 C20 C21 121.5(5) . . ?
N3 C20 C19 121.4(5) . . ?
C21 C20 C19 117.1(4) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C25 118.3(4) . . ?
C4 C5 C25 122.6(4) . . ?
C138 C137 C136 121.5(5) . . ?
C138 C137 H137 119.2 . . ?
C136 C137 H137 119.3 . . ?
N5 C107 C101 176.7(7) . . ?
C134 C135 C136 121.4(5) . . ?
C134 C135 H135 119.3 . . ?
C136 C135 H135 119.2 . . ?
C21 C22 C17 122.1(5) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C37 C38 C33 121.1(5) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.5 . . ?
C16 C15 C12 177.0(5) . . ?
C32 C31 C28 175.7(6) . . ?
C135 C134 C133 121.0(5) . . ?
C135 C134 H134 119.4 . . ?
C133 C134 H134 119.5 . . ?
C135 C136 N8 120.9(5) . . ?
C135 C136 C137 117.3(5) . . ?
N8 C136 C137 121.7(5) . . ?
C121 C122 C117 121.7(5) . . ?
C121 C122 H122 119.1 . . ?
C117 C122 H122 119.2 . . ?
C120 N7 C123 122.2(5) . . ?
C120 N7 C124 120.0(5) . . ?
C123 N7 C124 117.6(5) . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 119.9 . . ?
C36 N4 C39 121.4(5) . . ?
C36 N4 C40 119.3(5) . . ?
C39 N4 C40 118.6(5) . . ?
C122 C121 C120 121.4(5) . . ?
C122 C121 H121 119.4 . . ?
C120 C121 H121 119.3 . . ?
C103 C102 C101 120.0(4) . . ?
C103 C102 C108 119.2(4) . . ?
C101 C102 C108 120.8(4) . . ?
N1 C7 C1 179.3(6) . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C31 122.0(5) . . ?
C27 C28 C31 119.5(5) . . ?
C136 N8 C139 120.2(5) . . ?
C136 N8 C140 119.5(5) . . ?
C139 N8 C140 117.0(5) . . ?
C34 C35 C36 122.4(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.7 . . ?
N6 C108 C102 177.5(6) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.5 . . ?
N2 C8 C2 177.3(6) . . ?
Cl6 C42 Cl5 110.5(4) . . ?
Cl6 C42 Cl4 110.7(3) . . ?
Cl5 C42 Cl4 111.0(3) . . ?
Cl6 C42 H42 108.2 . . ?
Cl5 C42 H42 108.2 . . ?
Cl4 C42 H42 108.1 . . ?
Cl3 C41 Cl1 110.0(3) . . ?
Cl3 C41 Cl2 110.4(3) . . ?
Cl1 C41 Cl2 111.2(3) . . ?
Cl3 C41 H41 108.3 . . ?
Cl1 C41 H41 108.5 . . ?
Cl2 C41 H41 108.4 . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 118.9 . . ?
N3 C24 H24A 109.9 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 108.9 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C23 H23A 109.4 . . ?
N3 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.6 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C123 H123A 109.4 . . ?
N7 C123 H123B 109.4 . . ?
H123A C123 H123B 109.5 . . ?
N7 C123 H123C 109.5 . . ?
H123A C123 H123C 109.5 . . ?
H123B C123 H123C 109.5 . . ?
N7 C124 H124A 109.8 . . ?
N7 C124 H124B 109.3 . . ?
H124A C124 H124B 109.5 . . ?
N7 C124 H124C 109.3 . . ?
H124A C124 H124C 109.5 . . ?
H124B C124 H124C 109.5 . . ?
N8 C140 H140A 109.6 . . ?
N8 C140 H140B 109.5 . . ?
H140A C140 H140B 109.5 . . ?
N8 C140 H140C 109.3 . . ?
H140A C140 H140C 109.5 . . ?
H140B C140 H140C 109.5 . . ?
N8 C139 H139A 109.4 . . ?
N8 C139 H139B 109.5 . . ?
H139A C139 H139B 109.5 . . ?
N8 C139 H139C 109.4 . . ?
H139A C139 H139C 109.5 . . ?
H139B C139 H139C 109.5 . . ?
N4 C40 H40A 109.7 . . ?
N4 C40 H40B 109.2 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C39 H39A 109.2 . . ?
N4 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.8 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 984735'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H22 N4), C H2 Cl2'
_chemical_formula_sum            'C49 H46 Cl2 N8'
_chemical_formula_weight         817.84

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.1480(5)
_cell_length_b                   13.7149(6)
_cell_length_c                   14.8781(12)
_cell_angle_alpha                98.900(6)
_cell_angle_beta                 107.234(5)
_cell_angle_gamma                108.859(4)
_cell_volume                     2152.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    43783
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    0.196
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.105
1 -1 0 0.170
-1 -1 0 0.137
1 1 0 0.240
0 0 -1 0.066
0 0 1 0.193
0 -1 0 0.132
1 1 -1 0.194
-1 -1 1 0.216


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_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 Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43692
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9765
_reflns_number_gt                7658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0445P)²+1.9075P] 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_number_reflns         9765
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.31709(6) -0.04340(5) 0.25504(4) 0.04440(15) Uani 1 1 d . . .
Cl1 Cl 0.34454(8) 0.11863(5) 0.41971(5) 0.0588(2) Uani 1 1 d . . .
C101 C 0.03377(17) 0.13414(14) 0.51612(13) 0.0209(3) Uani 1 1 d . . .
C114 C 0.16286(17) 0.13446(15) 0.87565(13) 0.0236(4) Uani 1 1 d . . .
H114 H 0.2073 0.1031 0.8485 0.028 Uiso 1 1 d R . .
C5 C 0.47917(17) 0.46744(15) 0.64583(14) 0.0244(4) Uani 1 1 d . . .
C117 C 0.31402(16) 0.23784(14) 0.75220(13) 0.0199(3) Uani 1 1 d . . .
C111 C 0.03299(18) 0.22847(16) 0.95784(14) 0.0263(4) Uani 1 1 d . . .
H111 H -0.0098 0.2616 0.9852 0.032 Uiso 1 1 d R . .
C9 C 0.52183(17) 0.64395(14) 0.76330(14) 0.0253(4) Uani 1 1 d . . .
C104 C 0.08016(16) 0.17681(14) 0.71763(13) 0.0200(3) Uani 1 1 d . . .
C107 C 0.00861(18) 0.11009(15) 0.41275(14) 0.0250(4) Uani 1 1 d . . .
C4 C 0.56089(18) 0.55888(15) 0.72546(14) 0.0258(4) Uani 1 1 d . . .
C21 C 0.13855(18) 0.42108(15) 0.59269(14) 0.0254(4) Uani 1 1 d . . .
H21 H 0.0876 0.4251 0.6278 0.031 Uiso 1 1 d R . .
C109 C 0.09437(16) 0.18419(14) 0.82158(13) 0.0215(4) Uani 1 1 d . . .
C105 C 0.18067(16) 0.19271(13) 0.68451(12) 0.0191(3) Uani 1 1 d . . .
N7 N 0.09985(17) 0.17224(15) 1.10441(12) 0.0312(4) Uani 1 1 d . . .
C122 C 0.39736(17) 0.19334(14) 0.73725(13) 0.0227(4) Uani 1 1 d . . .
H122 H 0.3683 0.1323 0.6856 0.027 Uiso 1 1 d R . .
C1 C 0.64660(19) 0.40223(16) 0.66638(15) 0.0282(4) Uani 1 1 d . . .
C121 C 0.52277(17) 0.23793(15) 0.79782(14) 0.0246(4) Uani 1 1 d . . .
H121 H 0.5757 0.2053 0.7870 0.029 Uiso 1 1 d R . .
C19 C 0.16538(18) 0.37698(15) 0.43971(14) 0.0274(4) Uani 1 1 d . . .
H19 H 0.1332 0.3533 0.3717 0.033 Uiso 1 1 d R . .
C12 C 0.45198(18) 0.80649(15) 0.84075(15) 0.0269(4) Uani 1 1 d . . .
C113 C 0.16578(17) 0.13054(15) 0.96862(13) 0.0243(4) Uani 1 1 d . . .
H113 H 0.2130 0.0974 1.0032 0.029 Uiso 1 1 d R . .
N8 N 0.69675(16) 0.37880(15) 0.93377(14) 0.0379(4) Uani 1 1 d . . .
C10 C 0.47430(17) 0.70162(15) 0.70492(14) 0.0262(4) Uani 1 1 d . . .
H10 H 0.4646 0.6860 0.6392 0.031 Uiso 1 1 d R . .
C103 C -0.04087(17) 0.14522(14) 0.64919(13) 0.0215(4) Uani 1 1 d . . .
H103 H -0.1067 0.1382 0.6709 0.026 Uiso 1 1 d R . .
C106 C 0.15467(17) 0.16903(14) 0.58365(13) 0.0215(4) Uani 1 1 d . . .
H106 H 0.2202 0.1770 0.5614 0.026 Uiso 1 1 d R . .
N3 N 0.42001(18) 0.88743(14) 0.88086(14) 0.0349(4) Uani 1 1 d . . .
C112 C 0.09927(17) 0.17622(15) 1.01183(13) 0.0232(4) Uani 1 1 d . . .
C120 C 0.57143(17) 0.33168(15) 0.87502(14) 0.0247(4) Uani 1 1 d . . .
C102 C -0.06519(16) 0.12413(14) 0.54939(13) 0.0205(3) Uani 1 1 d . . .
C2 C 0.72789(18) 0.49346(16) 0.74421(15) 0.0289(4) Uani 1 1 d . . .
C20 C 0.08481(18) 0.38288(15) 0.48971(14) 0.0252(4) Uani 1 1 d . . .
C11 C 0.44127(18) 0.78222(15) 0.74244(15) 0.0271(4) Uani 1 1 d . . .
H11 H 0.4113 0.8206 0.7019 0.032 Uiso 1 1 d R . .
C17 C 0.34535(17) 0.44495(14) 0.59279(14) 0.0235(4) Uani 1 1 d . . .
C110 C 0.03029(18) 0.23136(16) 0.86462(13) 0.0249(4) Uani 1 1 d . . .
H110 H -0.0152 0.2658 0.8303 0.030 Uiso 1 1 d R . .
C14 C 0.53591(19) 0.66993(16) 0.86132(15) 0.0306(4) Uani 1 1 d . . .
H14 H 0.5700 0.6337 0.9022 0.037 Uiso 1 1 d R . .
C13 C 0.5006(2) 0.74793(17) 0.89931(15) 0.0325(4) Uani 1 1 d . . .
H13 H 0.5092 0.7620 0.9648 0.039 Uiso 1 1 d R . .
C6 C 0.52475(18) 0.39097(15) 0.61794(15) 0.0274(4) Uani 1 1 d . . .
H6 H 0.4716 0.3307 0.5656 0.033 Uiso 1 1 d R . .
C8 C 0.8557(2) 0.50808(18) 0.79447(18) 0.0380(5) Uani 1 1 d . . .
C119 C 0.48612(17) 0.37632(15) 0.88961(13) 0.0246(4) Uani 1 1 d . . .
H119 H 0.5149 0.4384 0.9401 0.030 Uiso 1 1 d R . .
C22 C 0.26547(17) 0.45247(14) 0.64217(14) 0.0243(4) Uani 1 1 d . . .
H22 H 0.2986 0.4794 0.7100 0.029 Uiso 1 1 d R . .
N4 N -0.04101(16) 0.35355(15) 0.43982(13) 0.0343(4) Uani 1 1 d . . .
C18 C 0.29195(18) 0.40599(15) 0.49093(14) 0.0263(4) Uani 1 1 d . . .
H18 H 0.3427 0.3993 0.4563 0.032 Uiso 1 1 d R . .
C3 C 0.68404(18) 0.57020(16) 0.77267(15) 0.0296(4) Uani 1 1 d . . .
H3 H 0.7382 0.6308 0.8244 0.036 Uiso 1 1 d R . .
C7 C 0.6856(2) 0.31676(17) 0.63983(16) 0.0334(5) Uani 1 1 d . . .
C24 C -0.12327(19) 0.35412(17) 0.49275(16) 0.0322(4) Uani 1 1 d . . .
H24A H -0.1151 0.3104 0.5369 0.039 Uiso 1 1 d R . .
H24B H -0.2082 0.3260 0.4471 0.039 Uiso 1 1 d R . .
H24C H -0.1012 0.4262 0.5293 0.039 Uiso 1 1 d R . .
C23 C -0.0910(2) 0.33006(18) 0.33406(16) 0.0357(5) Uani 1 1 d . . .
H23A H -0.0414 0.3863 0.3141 0.043 Uiso 1 1 d R . .
H23B H -0.1759 0.3248 0.3123 0.043 Uiso 1 1 d R . .
H23C H -0.0887 0.2633 0.3056 0.043 Uiso 1 1 d R . .
C115 C -0.0030(2) 0.1832(2) 1.12902(17) 0.0385(5) Uani 1 1 d . . .
H115A H 0.0017 0.2552 1.1336 0.046 Uiso 1 1 d R . .
H115B H 0.0020 0.1682 1.1907 0.046 Uiso 1 1 d R . .
H115C H -0.0809 0.1338 1.0790 0.046 Uiso 1 1 d R . .
C124 C 0.78031(19) 0.32653(18) 0.92359(17) 0.0353(5) Uani 1 1 d . . .
H124A H 0.7540 0.2586 0.9378 0.042 Uiso 1 1 d R . .
H124B H 0.8639 0.3710 0.9685 0.042 Uiso 1 1 d R . .
H124C H 0.7786 0.3154 0.8578 0.042 Uiso 1 1 d R . .
C16 C 0.3619(2) 0.8688(2) 0.95259(18) 0.0425(5) Uani 1 1 d . . .
H16A H 0.2807 0.8115 0.9212 0.051 Uiso 1 1 d R . .
H16B H 0.3534 0.9327 0.9803 0.051 Uiso 1 1 d R . .
H16C H 0.4133 0.8497 1.0036 0.051 Uiso 1 1 d R . .
C108 C -0.19148(18) 0.09018(15) 0.48083(13) 0.0245(4) Uani 1 1 d . . .
C116 C 0.1597(2) 0.10868(19) 1.15399(15) 0.0356(5) Uani 1 1 d . . .
H116A H 0.1153 0.0343 1.1183 0.043 Uiso 1 1 d R . .
H116B H 0.1585 0.1184 1.2189 0.043 Uiso 1 1 d R . .
H116C H 0.2448 0.1318 1.1577 0.043 Uiso 1 1 d R . .
C118 C 0.36147(17) 0.32977(15) 0.83025(13) 0.0226(4) Uani 1 1 d . . .
H118 H 0.3073 0.3601 0.8426 0.027 Uiso 1 1 d R . .
C25 C 0.3970(2) 0.0185(2) 0.38132(17) 0.0432(6) Uani 1 1 d . . .
H25A H 0.4863 0.0507 0.3958 0.052 Uiso 1 1 d R . .
H25B H 0.3821 -0.0349 0.4170 0.052 Uiso 1 1 d R . .
C15 C 0.3744(2) 0.94891(19) 0.81902(18) 0.0416(5) Uani 1 1 d . . .
H15A H 0.4314 0.9757 0.7872 0.050 Uiso 1 1 d R . .
H15B H 0.3684 1.0080 0.8585 0.050 Uiso 1 1 d R . .
H15C H 0.2932 0.9038 0.7705 0.050 Uiso 1 1 d R . .
C123 C 0.7423(2) 0.4715(2) 1.01644(18) 0.0454(6) Uani 1 1 d . . .
H123A H 0.7255 0.5289 0.9937 0.054 Uiso 1 1 d R . .
H123B H 0.8308 0.4938 1.0498 0.054 Uiso 1 1 d R . .
H123C H 0.7004 0.4534 1.0607 0.054 Uiso 1 1 d R . .
N2 N 0.95748(19) 0.5206(2) 0.83387(19) 0.0546(6) Uani 1 1 d . . .
N6 N -0.29224(16) 0.06402(15) 0.42720(12) 0.0330(4) Uani 1 1 d . . .
N5 N -0.01428(19) 0.08950(15) 0.32993(13) 0.0372(4) Uani 1 1 d . . .
N1 N 0.7148(2) 0.24748(17) 0.62077(17) 0.0480(5) Uani 1 1 d . . .


_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
Cl2 C25 1.757(2) . ?
Cl1 C25 1.776(3) . ?
C101 C106 1.385(3) . ?
C101 C102 1.406(3) . ?
C101 C107 1.438(2) . ?
C114 C113 1.383(3) . ?
C114 C109 1.395(3) . ?
C114 H114 0.9300 . ?
C5 C6 1.398(3) . ?
C5 C4 1.414(3) . ?
C5 C17 1.484(3) . ?
C117 C122 1.392(2) . ?
C117 C118 1.397(2) . ?
C117 C105 1.488(2) . ?
C111 C110 1.385(3) . ?
C111 C112 1.405(3) . ?
C111 H111 0.9299 . ?
C9 C10 1.387(3) . ?
C9 C14 1.391(3) . ?
C9 C4 1.489(3) . ?
C104 C103 1.397(2) . ?
C104 C105 1.414(2) . ?
C104 C109 1.488(2) . ?
C107 N5 1.146(3) . ?
C4 C3 1.396(3) . ?
C21 C22 1.380(3) . ?
C21 C20 1.409(3) . ?
C21 H21 0.9301 . ?
C109 C110 1.388(3) . ?
C105 C106 1.400(2) . ?
N7 C112 1.385(2) . ?
N7 C115 1.447(3) . ?
N7 C116 1.457(3) . ?
C122 C121 1.386(3) . ?
C122 H122 0.9300 . ?
C1 C6 1.386(3) . ?
C1 C2 1.399(3) . ?
C1 C7 1.442(3) . ?
C121 C120 1.404(3) . ?
C121 H121 0.9300 . ?
C19 C18 1.386(3) . ?
C19 C20 1.408(3) . ?
C19 H19 0.9299 . ?
C12 N3 1.397(3) . ?
C12 C13 1.404(3) . ?
C12 C11 1.406(3) . ?
C113 C112 1.403(3) . ?
C113 H113 0.9300 . ?
N8 C120 1.378(2) . ?
N8 C123 1.447(3) . ?
N8 C124 1.447(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C103 C102 1.388(2) . ?
C103 H103 0.9299 . ?
C106 H106 0.9300 . ?
N3 C15 1.451(3) . ?
N3 C16 1.455(3) . ?
C120 C119 1.414(3) . ?
C102 C108 1.440(3) . ?
C2 C3 1.389(3) . ?
C2 C8 1.440(3) . ?
C20 N4 1.374(3) . ?
C11 H11 0.9300 . ?
C17 C18 1.395(3) . ?
C17 C22 1.399(3) . ?
C110 H110 0.9301 . ?
C14 C13 1.379(3) . ?
C14 H14 0.9301 . ?
C13 H13 0.9301 . ?
C6 H6 0.9300 . ?
C8 N2 1.142(3) . ?
C119 C118 1.374(3) . ?
C119 H119 0.9300 . ?
C22 H22 0.9299 . ?
N4 C24 1.445(3) . ?
N4 C23 1.449(3) . ?
C18 H18 0.9301 . ?
C3 H3 0.9300 . ?
C7 N1 1.142(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9601 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C115 H115A 0.9601 . ?
C115 H115B 0.9601 . ?
C115 H115C 0.9600 . ?
C124 H124A 0.9600 . ?
C124 H124B 0.9601 . ?
C124 H124C 0.9599 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9599 . ?
C108 N6 1.146(3) . ?
C116 H116A 0.9600 . ?
C116 H116B 0.9602 . ?
C116 H116C 0.9600 . ?
C118 H118 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C123 H123A 0.9602 . ?
C123 H123B 0.9600 . ?
C123 H123C 0.9600 . ?

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
C106 C101 C102 119.40(16) . . ?
C106 C101 C107 120.92(17) . . ?
C102 C101 C107 119.67(16) . . ?
C113 C114 C109 121.38(17) . . ?
C113 C114 H114 119.3 . . ?
C109 C114 H114 119.3 . . ?
C6 C5 C4 118.53(18) . . ?
C6 C5 C17 117.66(17) . . ?
C4 C5 C17 123.73(17) . . ?
C122 C117 C118 117.58(16) . . ?
C122 C117 C105 121.32(16) . . ?
C118 C117 C105 121.03(16) . . ?
C110 C111 C112 121.16(17) . . ?
C110 C111 H111 119.4 . . ?
C112 C111 H111 119.4 . . ?
C10 C9 C14 117.74(18) . . ?
C10 C9 C4 122.48(18) . . ?
C14 C9 C4 119.76(17) . . ?
C103 C104 C105 119.03(16) . . ?
C103 C104 C109 117.35(16) . . ?
C105 C104 C109 123.47(16) . . ?
N5 C107 C101 178.4(2) . . ?
C3 C4 C5 119.06(18) . . ?
C3 C4 C9 117.66(17) . . ?
C5 C4 C9 123.27(17) . . ?
C22 C21 C20 121.08(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.4 . . ?
C110 C109 C114 117.87(17) . . ?
C110 C109 C104 121.19(16) . . ?
C114 C109 C104 120.65(16) . . ?
C106 C105 C104 118.89(16) . . ?
C106 C105 C117 118.13(15) . . ?
C104 C105 C117 122.93(15) . . ?
C112 N7 C115 118.14(17) . . ?
C112 N7 C116 118.96(17) . . ?
C115 N7 C116 116.20(17) . . ?
C121 C122 C117 121.42(17) . . ?
C121 C122 H122 119.3 . . ?
C117 C122 H122 119.3 . . ?
C6 C1 C2 119.54(18) . . ?
C6 C1 C7 119.51(19) . . ?
C2 C1 C7 120.84(19) . . ?
C122 C121 C120 121.18(17) . . ?
C122 C121 H121 119.4 . . ?
C120 C121 H121 119.4 . . ?
C18 C19 C20 120.62(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.6 . . ?
N3 C12 C13 120.45(18) . . ?
N3 C12 C11 122.34(18) . . ?
C13 C12 C11 117.18(18) . . ?
C114 C113 C112 121.07(17) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.5 . . ?
C120 N8 C123 120.23(18) . . ?
C120 N8 C124 120.34(18) . . ?
C123 N8 C124 118.67(17) . . ?
C11 C10 C9 121.40(18) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C102 C103 C104 121.45(16) . . ?
C102 C103 H103 119.2 . . ?
C104 C103 H103 119.4 . . ?
C101 C106 C105 121.59(16) . . ?
C101 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C12 N3 C15 118.91(18) . . ?
C12 N3 C16 117.44(18) . . ?
C15 N3 C16 113.82(19) . . ?
N7 C112 C113 122.01(17) . . ?
N7 C112 C111 120.79(17) . . ?
C113 C112 C111 117.19(16) . . ?
N8 C120 C121 121.76(17) . . ?
N8 C120 C119 121.26(17) . . ?
C121 C120 C119 116.98(17) . . ?
C103 C102 C101 119.48(16) . . ?
C103 C102 C108 119.93(16) . . ?
C101 C102 C108 120.58(16) . . ?
C3 C2 C1 119.24(18) . . ?
C3 C2 C8 120.16(19) . . ?
C1 C2 C8 120.60(19) . . ?
N4 C20 C19 121.18(18) . . ?
N4 C20 C21 121.42(18) . . ?
C19 C20 C21 117.39(17) . . ?
C10 C11 C12 120.95(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.6 . . ?
C18 C17 C22 117.30(17) . . ?
C18 C17 C5 120.51(17) . . ?
C22 C17 C5 121.95(17) . . ?
C111 C110 C109 121.30(17) . . ?
C111 C110 H110 119.2 . . ?
C109 C110 H110 119.5 . . ?
C13 C14 C9 121.66(19) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.1 . . ?
C14 C13 C12 121.02(19) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C1 C6 C5 121.88(18) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.0 . . ?
N2 C8 C2 179.2(3) . . ?
C118 C119 C120 121.12(17) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C21 C22 C17 121.62(18) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.2 . . ?
C20 N4 C24 120.26(17) . . ?
C20 N4 C23 120.36(17) . . ?
C24 N4 C23 119.19(17) . . ?
C19 C18 C17 121.95(18) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 119.1 . . ?
C2 C3 C4 121.73(19) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C7 C1 177.8(2) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.3 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C23 H23A 109.6 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.3 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C115 H115A 109.3 . . ?
N7 C115 H115B 109.6 . . ?
H115A C115 H115B 109.5 . . ?
N7 C115 H115C 109.5 . . ?
H115A C115 H115C 109.5 . . ?
H115B C115 H115C 109.5 . . ?
N8 C124 H124A 109.6 . . ?
N8 C124 H124B 109.4 . . ?
H124A C124 H124B 109.5 . . ?
N8 C124 H124C 109.4 . . ?
H124A C124 H124C 109.5 . . ?
H124B C124 H124C 109.5 . . ?
N3 C16 H16A 109.4 . . ?
N3 C16 H16B 109.7 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C108 C102 179.1(2) . . ?
N7 C116 H116A 109.7 . . ?
N7 C116 H116B 109.2 . . ?
H116A C116 H116B 109.5 . . ?
N7 C116 H116C 109.5 . . ?
H116A C116 H116C 109.5 . . ?
H116B C116 H116C 109.5 . . ?
C119 C118 C117 121.69(17) . . ?
C119 C118 H118 119.1 . . ?
C117 C118 H118 119.2 . . ?
Cl2 C25 Cl1 110.27(13) . . ?
Cl2 C25 H25A 109.7 . . ?
Cl1 C25 H25A 109.6 . . ?
Cl2 C25 H25B 109.5 . . ?
Cl1 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C123 H123A 109.4 . . ?
N8 C123 H123B 109.6 . . ?
H123A C123 H123B 109.5 . . ?
N8 C123 H123C 109.4 . . ?
H123A C123 H123C 109.5 . . ?
H123B C123 H123C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 984736'
