# Electronic Supplementary Material (ESI) for ChemComm.
# 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.
#
#  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 
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data__pep-FF

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

# CHEMICAL DATA

_chemical_formula_sum            'C49 H69 Cl3 F6 N6 O9 '
_chemical_formula_moiety         'C48 H68 F6 N6 O9, C H Cl3'
_chemical_formula_weight         1106.47
_chemical_melting_point          ?
_chemical_absolute_configuration ad

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

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   19.7038(4)
_cell_length_b                   23.9063(4)
_cell_length_c                   24.8954(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     11726.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    89944
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      68.2
_cell_measurement_temperature    93.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4656.00
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.849

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            128107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_theta_max         68.25
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.992
_diffrn_ambient_temperature      93.1
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

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

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             21305
_reflns_number_gt                15988
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1065
_refine_ls_wR_factor_ref         0.3023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21305
_refine_ls_number_parameters     1292
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  9786 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.13(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.364 0.702
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.073 0.053
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
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
F1 F 0.55074(17) 0.89063(14) 0.46088(12) 0.0627(7) Uani 1.00 1 d . . .
F2 F 0.60157(17) 0.85787(17) 0.39070(14) 0.0719(9) Uani 1.00 1 d . . .
F3 F 0.54746(17) 0.80202(14) 0.44442(13) 0.0631(7) Uani 1.00 1 d . . .
F4 F 0.5726(2) 1.0934(2) 0.3778(2) 0.0961(13) Uani 1.00 1 d . . .
F5 F 0.5893(2) 1.0538(2) 0.3012(2) 0.0976(13) Uani 1.00 1 d . . .
F6 F 0.5569(2) 1.00503(18) 0.36924(18) 0.0822(10) Uani 1.00 1 d . . .
O1 O 0.1913(2) 0.72591(14) 0.33957(15) 0.0576(8) Uani 1.00 1 d . . .
O2 O 0.2393(2) 0.81019(15) 0.35331(16) 0.0627(9) Uani 1.00 1 d . . .
O3 O 0.41294(19) 0.88170(14) 0.28735(14) 0.0529(8) Uani 1.00 1 d . . .
O4 O 0.4044(2) 0.95392(14) 0.41834(17) 0.0590(9) Uani 1.00 1 d . . .
O5 O 0.2299(2) 1.01564(15) 0.37502(17) 0.0651(9) Uani 1.00 1 d . . .
O6 O 0.3580(2) 1.07763(15) 0.26370(16) 0.0687(11) Uani 1.00 1 d . . .
O7 O 0.4264(3) 1.15706(17) 0.38777(18) 0.0839(15) Uani 1.00 1 d . . .
O8 O 0.2654(2) 1.22026(14) 0.36302(16) 0.0649(10) Uani 1.00 1 d . . .
O9 O 0.2239(2) 1.15010(15) 0.30960(16) 0.0708(11) Uani 1.00 1 d . . .
N1 N 0.3745(2) 0.79218(17) 0.29488(18) 0.0537(10) Uani 1.00 1 d . . .
H1N H 0.3796 0.7596 0.3108 0.064 Uiso 1.00 1 c R . .
N2 N 0.4221(2) 0.85978(16) 0.42170(16) 0.0477(8) Uani 1.00 1 d . . .
H2N H 0.4083 0.8273 0.4342 0.057 Uiso 1.00 1 c R . .
N3 N 0.2515(2) 0.92479(17) 0.3941(2) 0.0556(10) Uani 1.00 1 d . . .
H3N H 0.2538 0.8902 0.3820 0.067 Uiso 1.00 1 c R . .
N4 N 0.3365(2) 0.98651(17) 0.27742(17) 0.0534(9) Uani 1.00 1 d . . .
H4N H 0.3543 0.9541 0.2866 0.064 Uiso 1.00 1 c R . .
N5 N 0.4337(2) 1.06303(18) 0.37729(18) 0.0567(10) Uani 1.00 1 d . . .
H5N H 0.4227 1.0304 0.3911 0.068 Uiso 1.00 1 c R . .
N6 N 0.2687(3) 1.12867(18) 0.38828(19) 0.0639(12) Uani 1.00 1 d . . .
H6N H 0.2587 1.0943 0.3784 0.077 Uiso 1.00 1 c R . .
C1 C 0.0901(2) 0.6934(2) 0.3807(2) 0.0954(19) Uani 1.00 1 d GU . .
C2 C 0.0752(3) 0.6500(3) 0.4160(2) 0.106(2) Uani 1.00 1 d GU . .
H2 H 0.1047 0.6423 0.4453 0.128 Uiso 1.00 1 c R . .
C3 C 0.0173(3) 0.6178(2) 0.4084(2) 0.125(2) Uani 1.00 1 d GU . .
H3 H 0.0072 0.5881 0.4325 0.151 Uiso 1.00 1 c R . .
C4 C -0.0258(3) 0.6289(3) 0.3655(2) 0.128(2) Uani 1.00 1 d GU . .
H4 H -0.0654 0.6069 0.3603 0.154 Uiso 1.00 1 c R . .
C5 C -0.0110(3) 0.6723(3) 0.3302(2) 0.132(2) Uani 1.00 1 d GU . .
H5 H -0.0404 0.6799 0.3009 0.159 Uiso 1.00 1 c R . .
C6 C 0.0470(3) 0.7045(3) 0.3378(2) 0.124(2) Uani 1.00 1 d GU . .
H6 H 0.0571 0.7342 0.3137 0.148 Uiso 1.00 1 c R . .
C7 C 0.1548(3) 0.7289(3) 0.3886(2) 0.0734(16) Uani 1.00 1 d . . .
H7A H 0.1428 0.7682 0.3969 0.088 Uiso 1.00 1 c R . .
H7B H 0.1825 0.7139 0.4185 0.088 Uiso 1.00 1 c R . .
C8 C 0.2318(3) 0.7701(2) 0.3263(2) 0.0534(11) Uani 1.00 1 d . . .
C9 C 0.2608(2) 0.7603(2) 0.27116(19) 0.0482(10) Uani 1.00 1 d . . .
H9 H 0.2788 0.7212 0.2700 0.058 Uiso 1.00 1 c R . .
C10 C 0.2042(3) 0.7649(2) 0.2295(2) 0.0562(12) Uani 1.00 1 d . . .
H10A H 0.1691 0.7364 0.2375 0.067 Uiso 1.00 1 c R . .
H10B H 0.1827 0.8022 0.2327 0.067 Uiso 1.00 1 c R . .
C11 C 0.2283(3) 0.7570(2) 0.1718(2) 0.0633(13) Uani 1.00 1 d . . .
H11A H 0.1903 0.7636 0.1466 0.076 Uiso 1.00 1 c R . .
H11B H 0.2446 0.7182 0.1666 0.076 Uiso 1.00 1 c R . .
C12 C 0.2861(3) 0.7985(2) 0.1604(2) 0.0610(13) Uani 1.00 1 d . . .
H12A H 0.3036 0.7926 0.1236 0.073 Uiso 1.00 1 c R . .
H12B H 0.2686 0.8373 0.1628 0.073 Uiso 1.00 1 c R . .
C13 C 0.3430(3) 0.7906(2) 0.2004(2) 0.0592(13) Uani 1.00 1 d . . .
H13A H 0.3801 0.8173 0.1922 0.071 Uiso 1.00 1 c R . .
H13B H 0.3614 0.7522 0.1970 0.071 Uiso 1.00 1 c R . .
C14 C 0.3188(2) 0.7999(2) 0.2576(2) 0.0512(11) Uani 1.00 1 d . . .
H14 H 0.3020 0.8392 0.2609 0.061 Uiso 1.00 1 c R . .
C15 C 0.4185(2) 0.8340(2) 0.30569(19) 0.0469(10) Uani 1.00 1 d . . .
C16 C 0.4766(2) 0.8191(2) 0.3428(2) 0.0481(10) Uani 1.00 1 d . . .
H16A H 0.5195 0.8179 0.3222 0.058 Uiso 1.00 1 c R . .
H16B H 0.4687 0.7816 0.3585 0.058 Uiso 1.00 1 c R . .
C17 C 0.4824(2) 0.86263(19) 0.38811(18) 0.0433(9) Uani 1.00 1 d . . .
H17 H 0.4851 0.9007 0.3717 0.052 Uiso 1.00 1 c R . .
C18 C 0.5451(2) 0.8528(2) 0.4210(2) 0.0523(11) Uani 1.00 1 d . . .
C19 C 0.3870(2) 0.9069(2) 0.4339(2) 0.0502(11) Uani 1.00 1 d . . .
C20 C 0.3246(2) 0.89865(19) 0.4693(2) 0.0483(10) Uani 1.00 1 d . . .
H20 H 0.3104 0.8585 0.4675 0.058 Uiso 1.00 1 c R . .
C21 C 0.3440(3) 0.9131(2) 0.5278(2) 0.0566(12) Uani 1.00 1 d . . .
H21A H 0.3800 0.8873 0.5403 0.068 Uiso 1.00 1 c R . .
H21B H 0.3620 0.9517 0.5294 0.068 Uiso 1.00 1 c R . .
C22 C 0.2825(3) 0.9082(2) 0.5646(2) 0.0664(14) Uani 1.00 1 d . . .
H22A H 0.2683 0.8685 0.5666 0.080 Uiso 1.00 1 c R . .
H22B H 0.2954 0.9203 0.6013 0.080 Uiso 1.00 1 c R . .
C23 C 0.2230(3) 0.9434(2) 0.5454(2) 0.0701(16) Uani 1.00 1 d . . .
H23A H 0.2351 0.9836 0.5477 0.084 Uiso 1.00 1 c R . .
H23B H 0.1834 0.9368 0.5690 0.084 Uiso 1.00 1 c R . .
C24 C 0.2040(3) 0.9289(2) 0.4869(2) 0.0594(12) Uani 1.00 1 d . . .
H24A H 0.1874 0.8899 0.4851 0.071 Uiso 1.00 1 c R . .
H24B H 0.1669 0.9539 0.4747 0.071 Uiso 1.00 1 c R . .
C25 C 0.2655(2) 0.9357(2) 0.4499(2) 0.0518(11) Uani 1.00 1 d . . .
H25 H 0.2807 0.9755 0.4527 0.062 Uiso 1.00 1 c R . .
C26 C 0.2347(2) 0.9665(2) 0.3597(2) 0.0520(11) Uani 1.00 1 d . . .
C27 C 0.2243(2) 0.9503(2) 0.3003(2) 0.0570(12) Uani 1.00 1 d . . .
H27 H 0.2415 0.9114 0.2945 0.068 Uiso 1.00 1 c R . .
C28 C 0.1490(3) 0.9520(3) 0.2878(3) 0.0723(16) Uani 1.00 1 d . . .
H28A H 0.1309 0.9896 0.2966 0.087 Uiso 1.00 1 c R . .
H28B H 0.1250 0.9243 0.3105 0.087 Uiso 1.00 1 c R . .
C29 C 0.1351(4) 0.9391(2) 0.2279(2) 0.0760(17) Uani 1.00 1 d . . .
H29A H 0.1488 0.9002 0.2197 0.091 Uiso 1.00 1 c R . .
H29B H 0.0860 0.9429 0.2203 0.091 Uiso 1.00 1 c R . .
C30 C 0.1748(3) 0.9792(2) 0.1933(2) 0.0753(18) Uani 1.00 1 d . . .
H30A H 0.1577 1.0177 0.1994 0.090 Uiso 1.00 1 c R . .
H30B H 0.1672 0.9699 0.1551 0.090 Uiso 1.00 1 c R . .
C31 C 0.2522(3) 0.9776(2) 0.2054(2) 0.0699(16) Uani 1.00 1 d . . .
H31A H 0.2708 0.9403 0.1963 0.084 Uiso 1.00 1 c R . .
H31B H 0.2761 1.0059 0.1834 0.084 Uiso 1.00 1 c R . .
C32 C 0.2629(3) 0.9896(2) 0.2646(2) 0.0576(12) Uani 1.00 1 d . . .
H32 H 0.2469 1.0285 0.2720 0.069 Uiso 1.00 1 c R . .
C33 C 0.3756(3) 1.0310(2) 0.2754(2) 0.0550(12) Uani 1.00 1 d . . .
C34 C 0.4506(3) 1.0198(2) 0.2901(2) 0.0595(13) Uani 1.00 1 d . . .
H34A H 0.4551 0.9822 0.3065 0.071 Uiso 1.00 1 c R . .
H34B H 0.4790 1.0208 0.2573 0.071 Uiso 1.00 1 c R . .
C35 C 0.4746(3) 1.0642(2) 0.3295(2) 0.0597(12) Uani 1.00 1 d . . .
H35 H 0.4702 1.1018 0.3123 0.072 Uiso 1.00 1 c R . .
C36 C 0.5483(3) 1.0542(3) 0.3439(3) 0.082(2) Uani 1.00 1 d . . .
C37 C 0.4113(3) 1.1099(2) 0.4021(2) 0.0668(15) Uani 1.00 1 d . . .
C38 C 0.3606(3) 1.0996(2) 0.44630(19) 0.0570(11) Uani 1.00 1 d U . .
H38 H 0.3451 1.0599 0.4438 0.068 Uiso 1.00 1 c R . .
C39 C 0.3943(4) 1.1080(2) 0.5017(2) 0.0715(14) Uani 1.00 1 d U . .
H39A H 0.4328 1.0817 0.5054 0.086 Uiso 1.00 1 c R . .
H39B H 0.4126 1.1465 0.5040 0.086 Uiso 1.00 1 c R . .
C40 C 0.3449(4) 1.0987(2) 0.5471(2) 0.0725(14) Uani 1.00 1 d U . .
H40A H 0.3325 1.0586 0.5485 0.087 Uiso 1.00 1 c R . .
H40B H 0.3671 1.1084 0.5816 0.087 Uiso 1.00 1 c R . .
C41 C 0.2825(4) 1.1328(2) 0.5406(2) 0.0750(15) Uani 1.00 1 d U . .
H41A H 0.2943 1.1726 0.5459 0.090 Uiso 1.00 1 c R . .
H41B H 0.2499 1.1222 0.5692 0.090 Uiso 1.00 1 c R . .
C42 C 0.2473(4) 1.1263(2) 0.4858(2) 0.0700(14) Uani 1.00 1 d U . .
H42A H 0.2286 1.0881 0.4823 0.084 Uiso 1.00 1 c R . .
H42B H 0.2094 1.1533 0.4829 0.084 Uiso 1.00 1 c R . .
C43 C 0.2992(3) 1.1371(2) 0.4407(2) 0.0620(12) Uani 1.00 1 d U . .
H43 H 0.3146 1.1769 0.4433 0.074 Uiso 1.00 1 c R . .
C44 C 0.2548(3) 1.1710(2) 0.3535(2) 0.0616(14) Uani 1.00 1 d . . .
C45 C 0.2142(4) 1.1840(2) 0.2616(2) 0.0803(16) Uani 1.00 1 d U . .
C46 C 0.1630(5) 1.2285(3) 0.2688(3) 0.0890(19) Uani 1.00 1 d U . .
H46A H 0.1182 1.2115 0.2739 0.107 Uiso 1.00 1 c R . .
H46B H 0.1622 1.2525 0.2369 0.107 Uiso 1.00 1 c R . .
H46C H 0.1745 1.2509 0.3004 0.107 Uiso 1.00 1 c R . .
C47 C 0.2863(5) 1.2073(2) 0.2447(2) 0.0893(19) Uani 1.00 1 d U . .
H47A H 0.3013 1.2353 0.2709 0.107 Uiso 1.00 1 c R . .
H47B H 0.2833 1.2246 0.2091 0.107 Uiso 1.00 1 c R . .
H47C H 0.3190 1.1765 0.2437 0.107 Uiso 1.00 1 c R . .
C48 C 0.1925(5) 1.1397(2) 0.2198(3) 0.098(2) Uani 1.00 1 d U . .
H48A H 0.2329 1.1215 0.2049 0.117 Uiso 1.00 1 c R . .
H48B H 0.1672 1.1580 0.1907 0.117 Uiso 1.00 1 c R . .
H48C H 0.1636 1.1116 0.2371 0.117 Uiso 1.00 1 c R . .
F7 F 0.3637(2) 0.33693(14) 0.22826(13) 0.0686(8) Uani 1.00 1 d . . .
F8 F 0.3947(2) 0.42348(15) 0.22123(13) 0.0725(9) Uani 1.00 1 d . . .
F9 F 0.2937(2) 0.39872(17) 0.20041(13) 0.0800(10) Uani 1.00 1 d . . .
F10 F 0.27354(19) 0.53819(12) 0.25371(12) 0.0639(8) Uani 1.00 1 d . . .
F11 F 0.29883(19) 0.62398(13) 0.23865(12) 0.0640(8) Uani 1.00 1 d . . .
F12 F 0.19606(19) 0.60233(16) 0.25578(14) 0.0727(9) Uani 1.00 1 d . . .
O10 O 0.3465(2) 0.26691(17) 0.49575(18) 0.0668(10) Uani 1.00 1 d . . .
O11 O 0.3307(2) 0.35714(15) 0.47362(17) 0.0642(9) Uani 1.00 1 d . . .
O12 O 0.2276(2) 0.42353(14) 0.37829(15) 0.0595(9) Uani 1.00 1 d . . .
O13 O 0.4019(2) 0.48460(15) 0.33685(14) 0.0567(8) Uani 1.00 1 d . . .
O14 O 0.4208(2) 0.54434(14) 0.49277(14) 0.0548(8) Uani 1.00 1 d . . .
O15 O 0.2349(2) 0.61787(15) 0.44039(16) 0.0633(9) Uani 1.00 1 d . . .
O16 O 0.3625(2) 0.68704(14) 0.34393(15) 0.0596(9) Uani 1.00 1 d . . .
O17 O 0.3888(2) 0.75123(13) 0.47120(14) 0.0529(8) Uani 1.00 1 d . . .
O18 O 0.3484(2) 0.68160(14) 0.52667(14) 0.0548(8) Uani 1.00 1 d . . .
N7 N 0.2186(2) 0.33115(17) 0.39268(17) 0.0531(9) Uani 1.00 1 d . . .
H7N H 0.2226 0.2977 0.3782 0.064 Uiso 1.00 1 c R . .
N8 N 0.3773(2) 0.39228(17) 0.32894(16) 0.0493(9) Uani 1.00 1 d . . .
H8N H 0.3885 0.3581 0.3386 0.059 Uiso 1.00 1 c R . .
N9 N 0.4149(2) 0.45515(16) 0.46306(15) 0.0453(8) Uani 1.00 1 d . . .
H9N H 0.3911 0.4240 0.4627 0.054 Uiso 1.00 1 c R . .
N10 N 0.2584(2) 0.52631(17) 0.44964(17) 0.0519(9) Uani 1.00 1 d . . .
H10N H 0.2629 0.4941 0.4329 0.062 Uiso 1.00 1 c R . .
N11 N 0.3418(2) 0.59393(16) 0.34256(16) 0.0491(9) Uani 1.00 1 d . . .
H11N H 0.3596 0.5603 0.3446 0.059 Uiso 1.00 1 c R . .
N12 N 0.4187(2) 0.65894(17) 0.46188(16) 0.0488(9) Uani 1.00 1 d . . .
H12N H 0.4091 0.6248 0.4726 0.059 Uiso 1.00 1 c R . .
C49 C 0.4286(2) 0.2842(2) 0.56399(14) 0.0763(15) Uani 1.00 1 d GU . .
C50 C 0.4562(3) 0.24061(18) 0.5938(2) 0.0894(17) Uani 1.00 1 d GU . .
H50 H 0.4686 0.2066 0.5766 0.107 Uiso 1.00 1 c R . .
C51 C 0.4659(3) 0.2468(2) 0.64879(19) 0.100(2) Uani 1.00 1 d GU . .
H51 H 0.4848 0.2170 0.6692 0.120 Uiso 1.00 1 c R . .
C52 C 0.4478(3) 0.2965(2) 0.67398(14) 0.098(2) Uani 1.00 1 d GU . .
H52 H 0.4544 0.3007 0.7116 0.118 Uiso 1.00 1 c R . .
C53 C 0.4202(3) 0.3400(2) 0.64418(19) 0.104(2) Uani 1.00 1 d GU . .
H53 H 0.4078 0.3740 0.6614 0.125 Uiso 1.00 1 c R . .
C54 C 0.4105(3) 0.33388(18) 0.58919(19) 0.0878(18) Uani 1.00 1 d GU . .
H54 H 0.3916 0.3636 0.5688 0.105 Uiso 1.00 1 c R . .
C55 C 0.4176(3) 0.2778(2) 0.5048(2) 0.0710(15) Uani 1.00 1 d . . .
H55A H 0.4313 0.3125 0.4859 0.085 Uiso 1.00 1 c R . .
H55B H 0.4452 0.2465 0.4908 0.085 Uiso 1.00 1 c R . .
C56 C 0.3075(3) 0.3107(2) 0.4831(2) 0.0589(13) Uani 1.00 1 d . . .
C57 C 0.2340(3) 0.2972(2) 0.4843(2) 0.0581(12) Uani 1.00 1 d . . .
H57 H 0.2274 0.2577 0.4721 0.070 Uiso 1.00 1 c R . .
C58 C 0.2084(3) 0.3028(2) 0.5433(2) 0.0631(13) Uani 1.00 1 d . . .
H58A H 0.2342 0.2771 0.5668 0.076 Uiso 1.00 1 c R . .
H58B H 0.2159 0.3415 0.5561 0.076 Uiso 1.00 1 c R . .
C59 C 0.1331(3) 0.2887(3) 0.5457(2) 0.0772(17) Uani 1.00 1 d . . .
H59A H 0.1165 0.2934 0.5830 0.093 Uiso 1.00 1 c R . .
H59B H 0.1263 0.2492 0.5352 0.093 Uiso 1.00 1 c R . .
C60 C 0.0926(4) 0.3266(3) 0.5081(3) 0.0815(18) Uani 1.00 1 d . . .
H60A H 0.0440 0.3161 0.5095 0.098 Uiso 1.00 1 c R . .
H60B H 0.0967 0.3659 0.5202 0.098 Uiso 1.00 1 c R . .
C61 C 0.1180(3) 0.3217(3) 0.4514(2) 0.0707(15) Uani 1.00 1 d . . .
H61A H 0.0920 0.3473 0.4280 0.085 Uiso 1.00 1 c R . .
H61B H 0.1106 0.2830 0.4384 0.085 Uiso 1.00 1 c R . .
C62 C 0.1938(3) 0.3359(2) 0.4479(2) 0.0597(12) Uani 1.00 1 d . . .
H62 H 0.2006 0.3753 0.4603 0.072 Uiso 1.00 1 c R . .
C63 C 0.2355(3) 0.3760(2) 0.3638(2) 0.0550(11) Uani 1.00 1 d . . .
C64 C 0.2616(3) 0.3628(2) 0.3083(2) 0.0549(11) Uani 1.00 1 d . . .
H64A H 0.2245 0.3678 0.2819 0.066 Uiso 1.00 1 c R . .
H64B H 0.2763 0.3232 0.3069 0.066 Uiso 1.00 1 c R . .
C65 C 0.3208(2) 0.4002(2) 0.29305(17) 0.0488(10) Uani 1.00 1 d . . .
H65 H 0.3056 0.4400 0.2958 0.059 Uiso 1.00 1 c R . .
C66 C 0.3438(3) 0.3897(2) 0.23616(19) 0.0608(13) Uani 1.00 1 d . . .
C67 C 0.4137(2) 0.43590(19) 0.34831(18) 0.0447(9) Uani 1.00 1 d . . .
C68 C 0.4725(2) 0.4192(2) 0.38400(19) 0.0487(10) Uani 1.00 1 d . . .
H68 H 0.4651 0.3801 0.3971 0.058 Uiso 1.00 1 c R . .
C69 C 0.5388(3) 0.4210(2) 0.3498(2) 0.0589(12) Uani 1.00 1 d . . .
H69A H 0.5352 0.3942 0.3197 0.071 Uiso 1.00 1 c R . .
H69B H 0.5447 0.4590 0.3345 0.071 Uiso 1.00 1 c R . .
C70 C 0.5997(3) 0.4064(2) 0.3842(3) 0.0726(16) Uani 1.00 1 d . . .
H70A H 0.6416 0.4101 0.3626 0.087 Uiso 1.00 1 c R . .
H70B H 0.5960 0.3671 0.3963 0.087 Uiso 1.00 1 c R . .
C71 C 0.6039(3) 0.4448(2) 0.4329(3) 0.0702(15) Uani 1.00 1 d . . .
H71A H 0.6428 0.4333 0.4555 0.084 Uiso 1.00 1 c R . .
H71B H 0.6123 0.4836 0.4206 0.084 Uiso 1.00 1 c R . .
C72 C 0.5407(3) 0.4433(2) 0.4655(2) 0.0649(14) Uani 1.00 1 d . . .
H72A H 0.5445 0.4703 0.4955 0.078 Uiso 1.00 1 c R . .
H72B H 0.5348 0.4055 0.4811 0.078 Uiso 1.00 1 c R . .
C73 C 0.4795(2) 0.4577(2) 0.43181(19) 0.0468(10) Uani 1.00 1 d . . .
H73 H 0.4852 0.4967 0.4182 0.056 Uiso 1.00 1 c R . .
C74 C 0.3921(2) 0.4986(2) 0.49157(19) 0.0504(11) Uani 1.00 1 d . . .
C75 C 0.3278(2) 0.4866(2) 0.52281(19) 0.0512(11) Uani 1.00 1 d . . .
H75 H 0.3120 0.4478 0.5142 0.061 Uiso 1.00 1 c R . .
C76 C 0.3436(3) 0.4901(2) 0.58253(19) 0.0651(15) Uani 1.00 1 d . . .
H76A H 0.3610 0.5278 0.5913 0.078 Uiso 1.00 1 c R . .
H76B H 0.3792 0.4625 0.5918 0.078 Uiso 1.00 1 c R . .
C77 C 0.2798(3) 0.4783(2) 0.6153(2) 0.0709(16) Uani 1.00 1 d . . .
H77A H 0.2645 0.4395 0.6086 0.085 Uiso 1.00 1 c R . .
H77B H 0.2903 0.4819 0.6541 0.085 Uiso 1.00 1 c R . .
C78 C 0.2235(4) 0.5187(2) 0.6006(2) 0.082(2) Uani 1.00 1 d . . .
H78A H 0.2371 0.5571 0.6108 0.099 Uiso 1.00 1 c R . .
H78B H 0.1820 0.5090 0.6210 0.099 Uiso 1.00 1 c R . .
C79 C 0.2081(3) 0.5169(2) 0.5404(2) 0.0693(15) Uani 1.00 1 d . . .
H79A H 0.1895 0.4797 0.5309 0.083 Uiso 1.00 1 c R . .
H79B H 0.1733 0.5454 0.5316 0.083 Uiso 1.00 1 c R . .
C80 C 0.2718(2) 0.5280(2) 0.5079(2) 0.0512(11) Uani 1.00 1 d . . .
H80 H 0.2883 0.5664 0.5170 0.061 Uiso 1.00 1 c R . .
C81 C 0.2399(3) 0.5704(2) 0.4211(2) 0.0553(11) Uani 1.00 1 d . . .
C82 C 0.2271(3) 0.5608(2) 0.3619(2) 0.0561(11) Uani 1.00 1 d . . .
H82A H 0.2373 0.5214 0.3526 0.067 Uiso 1.00 1 c R . .
H82B H 0.1787 0.5680 0.3535 0.067 Uiso 1.00 1 c R . .
C83 C 0.2712(2) 0.59916(19) 0.32935(19) 0.0483(10) Uani 1.00 1 d . . .
H83 H 0.2571 0.6384 0.3376 0.058 Uiso 1.00 1 c R . .
C84 C 0.2605(3) 0.5897(2) 0.2693(2) 0.0592(13) Uani 1.00 1 d . . .
C85 C 0.3825(2) 0.63932(19) 0.35219(19) 0.0471(10) Uani 1.00 1 d . . .
C86 C 0.4530(2) 0.6265(2) 0.3726(2) 0.0521(11) Uani 1.00 1 d . . .
H86 H 0.4540 0.5871 0.3861 0.063 Uiso 1.00 1 c R . .
C87 C 0.5061(3) 0.6327(2) 0.3285(2) 0.0571(12) Uani 1.00 1 d . . .
H87A H 0.4966 0.6054 0.2996 0.069 Uiso 1.00 1 c R . .
H87B H 0.5029 0.6707 0.3129 0.069 Uiso 1.00 1 c R . .
C88 C 0.5772(3) 0.6235(2) 0.3492(2) 0.0711(16) Uani 1.00 1 d . . .
H88A H 0.6101 0.6293 0.3196 0.085 Uiso 1.00 1 c R . .
H88B H 0.5818 0.5845 0.3619 0.085 Uiso 1.00 1 c R . .
C89 C 0.5933(3) 0.6642(2) 0.3957(2) 0.0645(14) Uani 1.00 1 d . . .
H89A H 0.6392 0.6561 0.4099 0.077 Uiso 1.00 1 c R . .
H89B H 0.5931 0.7031 0.3821 0.077 Uiso 1.00 1 c R . .
C90 C 0.5410(2) 0.6582(2) 0.4407(2) 0.0579(12) Uani 1.00 1 d . . .
H90A H 0.5451 0.6206 0.4571 0.070 Uiso 1.00 1 c R . .
H90B H 0.5504 0.6864 0.4690 0.070 Uiso 1.00 1 c R . .
C91 C 0.4692(2) 0.6663(2) 0.41968(19) 0.0468(10) Uani 1.00 1 d . . .
H91 H 0.4654 0.7056 0.4061 0.056 Uiso 1.00 1 c R . .
C92 C 0.3860(2) 0.70211(19) 0.48524(19) 0.0483(10) Uani 1.00 1 d . . .
C93 C 0.3028(3) 0.7180(2) 0.5570(2) 0.0609(13) Uani 1.00 1 d . . .
C94 C 0.3458(5) 0.7616(2) 0.5875(2) 0.084(2) Uani 1.00 1 d . . .
H94A H 0.3784 0.7423 0.6108 0.101 Uiso 1.00 1 c R . .
H94B H 0.3159 0.7851 0.6095 0.101 Uiso 1.00 1 c R . .
H94C H 0.3702 0.7850 0.5617 0.101 Uiso 1.00 1 c R . .
C95 C 0.2704(4) 0.6763(2) 0.5968(2) 0.0774(18) Uani 1.00 1 d . . .
H95A H 0.2406 0.6506 0.5772 0.093 Uiso 1.00 1 c R . .
H95B H 0.2439 0.6968 0.6236 0.093 Uiso 1.00 1 c R . .
H95C H 0.3062 0.6549 0.6149 0.093 Uiso 1.00 1 c R . .
C96 C 0.2488(3) 0.7421(2) 0.5212(3) 0.0709(16) Uani 1.00 1 d . . .
H96A H 0.2695 0.7684 0.4958 0.085 Uiso 1.00 1 c R . .
H96B H 0.2151 0.7619 0.5432 0.085 Uiso 1.00 1 c R . .
H96C H 0.2264 0.7119 0.5014 0.085 Uiso 1.00 1 c R . .
C97 C 0.0751(2) 0.44906(13) 0.33900(13) 0.165(4) Uani 1.00 1 d GU . .
H97 H 0.1210 0.4529 0.3556 0.199 Uiso 1.00 1 c R . .
Cl1 Cl 0.06942(17) 0.38398(12) 0.30538(13) 0.1356(9) Uani 1.00 1 d GU . .
Cl2 Cl 0.0621(3) 0.50401(12) 0.2925(2) 0.215(2) Uani 1.00 1 d GU . .
Cl3 Cl 0.0123(3) 0.4524(2) 0.38977(18) 0.254(3) Uani 1.00 1 d GU . .
C98 C 0.0896(11) 1.0810(11) 0.3629(8) 0.216(3) Uani 1.00 1 d U . .
H98 H 0.1378 1.0681 0.3604 0.260 Uiso 1.00 1 c R . .
Cl4 Cl 0.0874(3) 1.1425(3) 0.3964(2) 0.223(2) Uani 1.00 1 d U . .
Cl5 Cl 0.0551(3) 1.0922(2) 0.2927(2) 0.202(2) Uani 1.00 1 d U . .
Cl6 Cl 0.0440(3) 1.0314(3) 0.3900(2) 0.243(2) Uani 1.00 1 d U . .



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

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'

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

# 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
F1 C18 1.346(6) yes . .
F2 C18 1.350(6) yes . .
F3 C18 1.348(6) yes . .
F4 C36 1.350(9) yes . .
F5 C36 1.335(8) yes . .
F6 C36 1.346(9) yes . .
F7 C66 1.335(6) yes . .
F8 C66 1.341(7) yes . .
F9 C66 1.347(7) yes . .
F10 C84 1.317(6) yes . .
F11 C84 1.350(6) yes . .
F12 C84 1.348(7) yes . .
O1 C7 1.418(7) yes . .
O1 C8 1.365(6) yes . .
O2 C8 1.181(6) yes . .
O3 C15 1.234(5) yes . .
O4 C19 1.237(6) yes . .
O5 C26 1.238(6) yes . .
O6 C33 1.202(6) yes . .
O7 C37 1.220(7) yes . .
O8 C44 1.219(6) yes . .
O9 C44 1.348(7) yes . .
O9 C45 1.456(7) yes . .
O10 C55 1.442(8) yes . .
O10 C56 1.336(7) yes . .
O11 C56 1.223(6) yes . .
O12 C63 1.203(6) yes . .
O13 C67 1.221(5) yes . .
O14 C74 1.231(6) yes . .
O15 C81 1.235(6) yes . .
O16 C85 1.224(5) yes . .
O17 C92 1.226(5) yes . .
O18 C92 1.362(6) yes . .
O18 C93 1.461(7) yes . .
N1 C14 1.448(7) yes . .
N1 C15 1.351(6) yes . .
N2 C17 1.454(6) yes . .
N2 C19 1.357(6) yes . .
N3 C25 1.441(7) yes . .
N3 C26 1.356(6) yes . .
N4 C32 1.488(7) yes . .
N4 C33 1.315(7) yes . .
N5 C35 1.437(7) yes . .
N5 C37 1.354(7) yes . .
N6 C43 1.451(7) yes . .
N6 C44 1.359(7) yes . .
N7 C62 1.462(7) yes . .
N7 C63 1.332(6) yes . .
N8 C65 1.440(6) yes . .
N8 C67 1.354(6) yes . .
N9 C73 1.493(6) yes . .
N9 C74 1.336(6) yes . .
N10 C80 1.475(6) yes . .
N10 C81 1.323(6) yes . .
N11 C83 1.435(6) yes . .
N11 C85 1.371(6) yes . .
N12 C91 1.458(6) yes . .
N12 C92 1.348(6) yes . .
C1 C2 1.390 yes . .
C1 C6 1.390 yes . .
C1 C7 1.547(9) yes . .
C2 C3 1.390 yes . .
C3 C4 1.390 yes . .
C4 C5 1.390 yes . .
C5 C6 1.390 yes . .
C8 C9 1.504(7) yes . .
C9 C10 1.527(7) yes . .
C9 C14 1.523(7) yes . .
C10 C11 1.524(7) yes . .
C11 C12 1.537(9) yes . .
C12 C13 1.512(8) yes . .
C13 C14 1.517(7) yes . .
C15 C16 1.514(7) yes . .
C16 C17 1.539(6) yes . .
C17 C18 1.501(6) yes . .
C19 C20 1.524(7) yes . .
C20 C21 1.546(7) yes . .
C20 C25 1.541(7) yes . .
C21 C22 1.523(8) yes . .
C22 C23 1.521(9) yes . .
C23 C24 1.542(9) yes . .
C24 C25 1.531(8) yes . .
C26 C27 1.542(7) yes . .
C27 C28 1.518(8) yes . .
C27 C32 1.500(7) yes . .
C28 C29 1.547(10) yes . .
C29 C30 1.507(10) yes . .
C30 C31 1.555(10) yes . .
C31 C32 1.516(8) yes . .
C33 C34 1.547(8) yes . .
C34 C35 1.520(8) yes . .
C35 C36 1.515(9) yes . .
C37 C38 1.506(8) yes . .
C38 C39 1.544(8) yes . .
C38 C43 1.512(8) yes . .
C39 C40 1.509(9) yes . .
C40 C41 1.485(10) yes . .
C41 C42 1.538(8) yes . .
C42 C43 1.539(9) yes . .
C45 C46 1.476(11) yes . .
C45 C47 1.583(13) yes . .
C45 C48 1.547(9) yes . .
C49 C50 1.390 yes . .
C49 C54 1.390 yes . .
C49 C55 1.498(8) yes . .
C50 C51 1.390 yes . .
C51 C52 1.390 yes . .
C52 C53 1.390 yes . .
C53 C54 1.390 yes . .
C56 C57 1.484(8) yes . .
C57 C58 1.558(7) yes . .
C57 C62 1.519(7) yes . .
C58 C59 1.523(9) yes . .
C59 C60 1.528(10) yes . .
C60 C61 1.503(10) yes . .
C61 C62 1.536(9) yes . .
C63 C64 1.508(7) yes . .
C64 C65 1.517(7) yes . .
C65 C66 1.508(6) yes . .
C67 C68 1.514(6) yes . .
C68 C69 1.560(7) yes . .
C68 C73 1.511(6) yes . .
C69 C70 1.515(9) yes . .
C70 C71 1.522(10) yes . .
C71 C72 1.489(8) yes . .
C72 C73 1.508(7) yes . .
C74 C75 1.515(7) yes . .
C75 C76 1.521(6) yes . .
C75 C80 1.527(7) yes . .
C76 C77 1.525(9) yes . .
C77 C78 1.515(10) yes . .
C78 C79 1.530(9) yes . .
C79 C80 1.518(8) yes . .
C81 C82 1.515(7) yes . .
C82 C83 1.501(7) yes . .
C83 C84 1.527(7) yes . .
C85 C86 1.512(7) yes . .
C86 C87 1.524(7) yes . .
C86 C91 1.544(6) yes . .
C87 C88 1.507(8) yes . .
C88 C89 1.545(9) yes . .
C89 C90 1.529(8) yes . .
C90 C91 1.521(7) yes . .
C93 C94 1.543(9) yes . .
C93 C95 1.543(8) yes . .
C93 C96 1.504(9) yes . .
Cl1 C97 1.770 yes . .
Cl2 C97 1.770 yes . .
Cl3 C97 1.770 yes . .
Cl4 C98 1.69(2) yes . .
Cl5 C98 1.90(2) yes . .
Cl6 C98 1.63(2) yes . .

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
C7 O1 C8 117.7(4) yes . . .
C44 O9 C45 121.2(4) yes . . .
C55 O10 C56 116.9(4) yes . . .
C92 O18 C93 120.8(3) yes . . .
C14 N1 C15 121.3(4) yes . . .
C17 N2 C19 120.4(3) yes . . .
C25 N3 C26 121.5(4) yes . . .
C32 N4 C33 121.5(4) yes . . .
C35 N5 C37 123.0(4) yes . . .
C43 N6 C44 123.6(4) yes . . .
C62 N7 C63 121.8(4) yes . . .
C65 N8 C67 122.0(4) yes . . .
C73 N9 C74 122.2(4) yes . . .
C80 N10 C81 123.8(4) yes . . .
C83 N11 C85 122.6(3) yes . . .
C91 N12 C92 123.0(4) yes . . .
C2 C1 C6 120.0 yes . . .
C2 C1 C7 120.2(5) yes . . .
C6 C1 C7 119.8(5) yes . . .
C1 C2 C3 120.0 yes . . .
C2 C3 C4 120.0 yes . . .
C3 C4 C5 120.0 yes . . .
C4 C5 C6 120.0 yes . . .
C1 C6 C5 120.0 yes . . .
O1 C7 C1 106.2(4) yes . . .
O1 C8 O2 124.3(5) yes . . .
O1 C8 C9 108.9(4) yes . . .
O2 C8 C9 126.8(4) yes . . .
C8 C9 C10 109.4(4) yes . . .
C8 C9 C14 113.0(4) yes . . .
C10 C9 C14 110.7(4) yes . . .
C9 C10 C11 113.8(4) yes . . .
C10 C11 C12 108.9(4) yes . . .
C11 C12 C13 110.3(4) yes . . .
C12 C13 C14 111.5(5) yes . . .
N1 C14 C9 110.3(4) yes . . .
N1 C14 C13 110.2(4) yes . . .
C9 C14 C13 110.7(4) yes . . .
O3 C15 N1 123.6(4) yes . . .
O3 C15 C16 120.8(4) yes . . .
N1 C15 C16 115.7(4) yes . . .
C15 C16 C17 110.1(3) yes . . .
N2 C17 C16 109.2(3) yes . . .
N2 C17 C18 110.6(3) yes . . .
C16 C17 C18 110.8(3) yes . . .
F1 C18 F2 106.5(4) yes . . .
F1 C18 F3 106.5(4) yes . . .
F1 C18 C17 111.4(4) yes . . .
F2 C18 F3 107.1(4) yes . . .
F2 C18 C17 111.1(4) yes . . .
F3 C18 C17 113.9(4) yes . . .
O4 C19 N2 122.8(4) yes . . .
O4 C19 C20 121.5(4) yes . . .
N2 C19 C20 115.7(4) yes . . .
C19 C20 C21 108.5(4) yes . . .
C19 C20 C25 110.7(4) yes . . .
C21 C20 C25 110.7(4) yes . . .
C20 C21 C22 110.8(4) yes . . .
C21 C22 C23 112.3(5) yes . . .
C22 C23 C24 111.2(5) yes . . .
C23 C24 C25 110.6(4) yes . . .
N3 C25 C20 110.0(4) yes . . .
N3 C25 C24 114.2(4) yes . . .
C20 C25 C24 110.5(4) yes . . .
O5 C26 N3 121.4(4) yes . . .
O5 C26 C27 121.7(4) yes . . .
N3 C26 C27 116.9(4) yes . . .
C26 C27 C28 108.6(4) yes . . .
C26 C27 C32 110.1(4) yes . . .
C28 C27 C32 110.9(5) yes . . .
C27 C28 C29 111.3(5) yes . . .
C28 C29 C30 109.4(5) yes . . .
C29 C30 C31 112.5(5) yes . . .
C30 C31 C32 108.6(5) yes . . .
N4 C32 C27 109.6(4) yes . . .
N4 C32 C31 109.6(4) yes . . .
C27 C32 C31 112.7(4) yes . . .
O6 C33 N4 126.2(5) yes . . .
O6 C33 C34 119.7(5) yes . . .
N4 C33 C34 114.2(4) yes . . .
C33 C34 C35 109.1(4) yes . . .
N5 C35 C34 110.3(4) yes . . .
N5 C35 C36 109.8(4) yes . . .
C34 C35 C36 109.9(5) yes . . .
F4 C36 F5 106.8(6) yes . . .
F4 C36 F6 105.6(5) yes . . .
F4 C36 C35 112.3(5) yes . . .
F5 C36 F6 106.9(6) yes . . .
F5 C36 C35 113.1(5) yes . . .
F6 C36 C35 111.7(5) yes . . .
O7 C37 N5 123.5(5) yes . . .
O7 C37 C38 121.8(5) yes . . .
N5 C37 C38 114.5(4) yes . . .
C37 C38 C39 110.2(5) yes . . .
C37 C38 C43 111.5(4) yes . . .
C39 C38 C43 110.4(4) yes . . .
C38 C39 C40 111.9(6) yes . . .
C39 C40 C41 111.8(5) yes . . .
C40 C41 C42 114.5(5) yes . . .
C41 C42 C43 109.4(5) yes . . .
N6 C43 C38 109.3(4) yes . . .
N6 C43 C42 111.0(5) yes . . .
C38 C43 C42 111.4(4) yes . . .
O8 C44 O9 126.3(5) yes . . .
O8 C44 N6 124.2(5) yes . . .
O9 C44 N6 109.4(4) yes . . .
O9 C45 C46 113.0(5) yes . . .
O9 C45 C47 107.2(6) yes . . .
O9 C45 C48 102.0(4) yes . . .
C46 C45 C47 113.2(5) yes . . .
C46 C45 C48 112.7(7) yes . . .
C47 C45 C48 108.0(6) yes . . .
C50 C49 C54 120.0 yes . . .
C50 C49 C55 120.4(4) yes . . .
C54 C49 C55 119.6(4) yes . . .
C49 C50 C51 120.0 yes . . .
C50 C51 C52 120.0 yes . . .
C51 C52 C53 120.0 yes . . .
C52 C53 C54 120.0 yes . . .
C49 C54 C53 120.0 yes . . .
O10 C55 C49 108.2(5) yes . . .
O10 C56 O11 122.8(5) yes . . .
O10 C56 C57 112.7(4) yes . . .
O11 C56 C57 124.5(5) yes . . .
C56 C57 C58 108.4(4) yes . . .
C56 C57 C62 111.3(4) yes . . .
C58 C57 C62 109.9(4) yes . . .
C57 C58 C59 109.5(5) yes . . .
C58 C59 C60 110.7(6) yes . . .
C59 C60 C61 110.8(6) yes . . .
C60 C61 C62 111.1(5) yes . . .
N7 C62 C57 109.8(4) yes . . .
N7 C62 C61 111.2(4) yes . . .
C57 C62 C61 109.7(4) yes . . .
O12 C63 N7 124.5(5) yes . . .
O12 C63 C64 121.1(4) yes . . .
N7 C63 C64 114.3(4) yes . . .
C63 C64 C65 111.6(4) yes . . .
N8 C65 C64 111.2(3) yes . . .
N8 C65 C66 109.2(4) yes . . .
C64 C65 C66 111.6(4) yes . . .
F7 C66 F8 108.0(5) yes . . .
F7 C66 F9 105.7(4) yes . . .
F7 C66 C65 112.6(4) yes . . .
F8 C66 F9 105.6(4) yes . . .
F8 C66 C65 112.6(4) yes . . .
F9 C66 C65 111.9(5) yes . . .
O13 C67 N8 123.4(4) yes . . .
O13 C67 C68 122.3(4) yes . . .
N8 C67 C68 114.3(3) yes . . .
C67 C68 C69 108.2(3) yes . . .
C67 C68 C73 111.8(3) yes . . .
C69 C68 C73 109.6(4) yes . . .
C68 C69 C70 110.4(4) yes . . .
C69 C70 C71 110.7(5) yes . . .
C70 C71 C72 112.0(5) yes . . .
C71 C72 C73 111.1(5) yes . . .
N9 C73 C68 107.9(3) yes . . .
N9 C73 C72 112.5(4) yes . . .
C68 C73 C72 111.9(4) yes . . .
O14 C74 N9 123.2(4) yes . . .
O14 C74 C75 122.7(4) yes . . .
N9 C74 C75 114.0(4) yes . . .
C74 C75 C76 108.7(4) yes . . .
C74 C75 C80 110.8(4) yes . . .
C76 C75 C80 110.5(4) yes . . .
C75 C76 C77 110.1(5) yes . . .
C76 C77 C78 110.8(5) yes . . .
C77 C78 C79 111.4(5) yes . . .
C78 C79 C80 110.6(5) yes . . .
N10 C80 C75 110.6(4) yes . . .
N10 C80 C79 111.8(4) yes . . .
C75 C80 C79 110.8(4) yes . . .
O15 C81 N10 123.1(5) yes . . .
O15 C81 C82 120.3(4) yes . . .
N10 C81 C82 116.6(4) yes . . .
C81 C82 C83 109.6(4) yes . . .
N11 C83 C82 112.6(4) yes . . .
N11 C83 C84 110.2(4) yes . . .
C82 C83 C84 111.0(4) yes . . .
F10 C84 F11 107.0(4) yes . . .
F10 C84 F12 108.6(4) yes . . .
F10 C84 C83 113.6(4) yes . . .
F11 C84 F12 104.5(4) yes . . .
F11 C84 C83 112.7(4) yes . . .
F12 C84 C83 109.9(4) yes . . .
O16 C85 N11 121.4(4) yes . . .
O16 C85 C86 122.8(4) yes . . .
N11 C85 C86 115.9(4) yes . . .
C85 C86 C87 111.7(4) yes . . .
C85 C86 C91 108.6(4) yes . . .
C87 C86 C91 110.1(4) yes . . .
C86 C87 C88 112.2(4) yes . . .
C87 C88 C89 110.8(5) yes . . .
C88 C89 C90 110.6(4) yes . . .
C89 C90 C91 111.2(4) yes . . .
N12 C91 C86 109.3(4) yes . . .
N12 C91 C90 111.8(4) yes . . .
C86 C91 C90 112.0(4) yes . . .
O17 C92 O18 125.8(4) yes . . .
O17 C92 N12 126.1(4) yes . . .
O18 C92 N12 108.1(3) yes . . .
O18 C93 C94 108.6(5) yes . . .
O18 C93 C95 101.6(4) yes . . .
O18 C93 C96 110.9(4) yes . . .
C94 C93 C95 110.4(5) yes . . .
C94 C93 C96 114.9(4) yes . . .
C95 C93 C96 109.6(5) yes . . .
Cl1 C97 Cl2 109.5 yes . . .
Cl1 C97 Cl3 109.5 yes . . .
Cl2 C97 Cl3 109.4 yes . . .
Cl4 C98 Cl5 108.8(13) yes . . .
Cl4 C98 Cl6 114.5(12) yes . . .
Cl5 C98 Cl6 106.6(12) yes . . .

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(1) H(1N) O(16) . . . 2.804(5) 0.880 1.950 163.3 no
N(2) H(2N) O(17) . . . 2.947(5) 0.880 2.074 171.2 no
N(3) H(3N) O(2) . . . 2.932(5) 0.880 2.063 169.0 no
N(4) H(4N) O(3) . . . 2.933(5) 0.880 2.081 162.9 no
N(5) H(5N) O(4) . . . 2.861(5) 0.880 1.983 175.1 no
N(6) H(6N) O(5) . . . 2.828(5) 0.880 1.966 165.8 no
N(7) H(7N) O(8) . . 1_545 2.902(5) 0.880 2.070 157.3 no
N(9) H(9N) O(11) . . . 2.883(5) 0.880 2.011 170.6 no
N(10) H(10N) O(12) . . . 3.092(5) 0.880 2.275 154.3 no
N(11) H(11N) O(13) . . . 2.874(5) 0.880 2.001 171.2 no
N(12) H(12N) O(14) . . . 2.846(5) 0.880 2.000 160.7 no

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.046 -0.008 -0.005 26 7 ' '
2 -0.010 0.256 0.683 86 29 ' '
3 0.020 0.368 0.149 165 47 ' '
4 0.046 0.492 0.505 26 8 ' '
5 0.010 0.756 0.817 86 29 ' '
6 -0.020 0.868 0.351 164 47 ' '
7 0.480 0.632 0.649 164 47 ' '
8 0.520 0.132 0.851 164 47 ' '
9 0.490 0.243 0.317 85 29 ' '
10 0.454 0.508 1.005 26 7 ' '
11 0.510 0.743 0.183 86 29 ' '
12 0.546 1.008 0.495 26 8 ' '
_platon_squeeze_details          
;
;

#===END========================================================================

_database_code_depnum_ccdc_archive 'CCDC 978602'
