# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms039
_database_code_depnum_ccdc_archive 'CCDC 2077920'
loop_
_audit_author_name
_audit_author_address
'Giancarlo Terraneo'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H8 N4 O, 2(C10 F21 I)'
_chemical_formula_sum            'C32 H8 F42 I2 N4 O'
_chemical_formula_weight         1516.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   28.890(4)
_cell_length_b                   5.5858(8)
_cell_length_c                   28.523(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.40(2)
_cell_angle_gamma                90.00
_cell_volume                     4458.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8631
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.70
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_T_max  0.7792

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            35610
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         28.70
_reflns_number_total             11349
_reflns_number_gt                7142
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). 
J. Appl. Cryst. 36, 1103.)
;
_computing_structure_refinement  
'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXTL

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+9.3089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11349
_refine_ls_number_parameters     1236
_refine_ls_number_restraints     4221
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.005
_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
I1 I 0.589428(12) 1.73533(5) 1.536242(11) 0.02481(9) Uani 1 1 d D . .
F1A F 0.5847(2) 2.0778(11) 1.6118(3) 0.0483(18) Uani 0.769(3) 1 d PDU A 1
F2A F 0.6455(2) 2.1403(10) 1.5823(2) 0.0449(16) Uani 0.769(3) 1 d PDU A 1
F3A F 0.6862(3) 1.7223(9) 1.6249(3) 0.0263(14) Uani 0.769(3) 1 d PDU A 1
F4A F 0.6241(3) 1.6645(13) 1.6531(4) 0.0299(16) Uani 0.769(3) 1 d PDU A 1
F5A F 0.6405(3) 2.0737(12) 1.7047(4) 0.0280(16) Uani 0.769(3) 1 d PDU A 1
F6A F 0.6978(2) 2.1723(15) 1.6718(3) 0.0286(15) Uani 0.769(3) 1 d PDU A 1
F7A F 0.7474(3) 1.7751(10) 1.7088(3) 0.0333(14) Uani 0.769(3) 1 d PDU A 1
F8A F 0.6883(3) 1.6498(13) 1.7362(3) 0.0328(17) Uani 0.769(3) 1 d PDU A 1
F9A F 0.6932(3) 1.9882(10) 1.7958(3) 0.0359(15) Uani 0.769(3) 1 d PDU A 1
F10A F 0.7390(3) 2.2099(11) 1.7644(4) 0.0379(18) Uani 0.769(3) 1 d PDU A 1
F11A F 0.81207(13) 1.9168(8) 1.79077(14) 0.0401(11) Uani 0.769(3) 1 d PDU A 1
F12A F 0.76829(18) 1.6357(5) 1.80901(15) 0.0395(12) Uani 0.769(3) 1 d PDU A 1
F13A F 0.75358(15) 1.8625(8) 1.88269(15) 0.0469(11) Uani 0.769(3) 1 d PDU A 1
F14A F 0.7771(2) 2.2028(6) 1.8602(2) 0.0425(15) Uani 0.769(3) 1 d PDU A 1
F15A F 0.8475(3) 1.6899(9) 1.8826(4) 0.047(2) Uani 0.769(3) 1 d PDU A 1
F16A F 0.86557(17) 2.0619(8) 1.87691(18) 0.0603(14) Uani 0.769(3) 1 d PDU A 1
F17A F 0.82039(19) 2.1436(8) 1.95516(19) 0.0484(14) Uani 0.769(3) 1 d PDU A 1
F18A F 0.82341(18) 1.7561(7) 1.96336(16) 0.0544(13) Uani 0.769(3) 1 d PDU A 1
F19A F 0.8965(2) 1.9567(9) 2.02287(14) 0.0612(15) Uani 0.769(3) 1 d PDU A 1
F20A F 0.9146(2) 2.1672(10) 1.96625(19) 0.097(2) Uani 0.769(3) 1 d PDU A 1
F21A F 0.9205(2) 1.7817(11) 1.9656(2) 0.090(2) Uani 0.769(3) 1 d PDU A 1
C1A C 0.61978(19) 1.9684(8) 1.59668(16) 0.0212(14) Uani 0.769(3) 1 d PDU A 1
C2A C 0.6514(2) 1.8336(9) 1.64008(19) 0.0190(12) Uani 0.769(3) 1 d PDU A 1
C3A C 0.6748(2) 1.9854(10) 1.68506(18) 0.0176(13) Uani 0.769(3) 1 d PDU A 1
C4A C 0.7102(2) 1.8466(9) 1.72544(16) 0.0177(13) Uani 0.769(3) 1 d PDU A 1
C5A C 0.7290(2) 1.9825(9) 1.77341(17) 0.0215(13) Uani 0.769(3) 1 d PDU A 1
C6A C 0.77370(14) 1.8742(7) 1.80807(14) 0.0193(12) Uani 0.769(3) 1 d PDU A 1
C7A C 0.78445(15) 1.9658(7) 1.86066(14) 0.0256(13) Uani 0.769(3) 1 d PDU A 1
C8A C 0.83531(15) 1.9137(8) 1.89126(14) 0.0290(14) Uani 0.769(3) 1 d PDU A 1
C9A C 0.84247(16) 1.9449(8) 1.94618(16) 0.0364(15) Uani 0.769(3) 1 d PDU A 1
C10A C 0.89456(18) 1.9634(10) 1.97568(16) 0.057(2) Uani 0.769(3) 1 d PDU A 1
F1B F 0.5739(8) 2.004(3) 1.6194(9) 0.028(4) Uani 0.231(3) 1 d PDU A 2
F2B F 0.6258(6) 2.170(3) 1.5864(9) 0.035(4) Uani 0.231(3) 1 d PDU A 2
F3B F 0.6884(9) 1.800(3) 1.6178(10) 0.023(4) Uani 0.231(3) 1 d PDU A 2
F4B F 0.6359(9) 1.624(4) 1.6482(13) 0.028(5) Uani 0.231(3) 1 d PDU A 2
F5B F 0.6316(9) 2.013(4) 1.7037(12) 0.018(4) Uani 0.231(3) 1 d PDU A 2
F6B F 0.6825(8) 2.195(5) 1.6719(12) 0.026(4) Uani 0.231(3) 1 d PDU A 2
F7B F 0.7501(8) 1.860(3) 1.7018(9) 0.025(4) Uani 0.231(3) 1 d PDU A 2
F8B F 0.7004(9) 1.638(4) 1.7279(12) 0.029(4) Uani 0.231(3) 1 d PDU A 2
F9B F 0.7526(10) 2.192(4) 1.7582(14) 0.030(5) Uani 0.231(3) 1 d PDU A 2
F10B F 0.6962(9) 2.074(3) 1.7903(11) 0.037(5) Uani 0.231(3) 1 d PDU A 2
F11B F 0.7404(5) 1.682(2) 1.8266(5) 0.044(4) Uani 0.231(3) 1 d PDU A 2
F12B F 0.7959(5) 1.738(2) 1.7891(5) 0.037(3) Uani 0.231(3) 1 d PDU A 2
F13B F 0.8233(5) 2.138(2) 1.8357(5) 0.052(4) Uani 0.231(3) 1 d PDU A 2
F14B F 0.7611(6) 2.139(3) 1.8653(8) 0.040(4) Uani 0.231(3) 1 d PDU A 2
F15B F 0.8368(10) 1.653(3) 1.8793(12) 0.035(5) Uani 0.231(3) 1 d PDU A 2
F16B F 0.7864(5) 1.779(2) 1.9186(5) 0.048(3) Uani 0.231(3) 1 d PDU A 2
F17B F 0.8421(6) 2.191(3) 1.9438(7) 0.062(5) Uani 0.231(3) 1 d PDU A 2
F18B F 0.8953(5) 2.034(3) 1.9113(6) 0.067(4) Uani 0.231(3) 1 d PDU A 2
F19B F 0.9187(6) 1.977(3) 2.0052(7) 0.085(4) Uani 0.231(3) 1 d PDU A 2
F20B F 0.8526(6) 1.797(3) 2.0065(7) 0.089(5) Uani 0.231(3) 1 d PDU A 2
F21B F 0.9005(7) 1.639(3) 1.9679(7) 0.083(6) Uani 0.231(3) 1 d PDU A 2
C1B C 0.6105(6) 1.960(2) 1.5997(4) 0.025(3) Uani 0.231(3) 1 d PDU A 2
C2B C 0.6513(7) 1.839(3) 1.6373(5) 0.020(2) Uani 0.231(3) 1 d PDU A 2
C3B C 0.6693(7) 1.980(3) 1.6849(5) 0.020(2) Uani 0.231(3) 1 d PDU A 2
C4B C 0.7122(6) 1.865(3) 1.7209(5) 0.021(2) Uani 0.231(3) 1 d PDU A 2
C5B C 0.7302(7) 1.997(2) 1.7694(5) 0.022(2) Uani 0.231(3) 1 d PDU A 2
C6B C 0.7645(4) 1.8506(14) 1.8091(3) 0.026(2) Uani 0.231(3) 1 d PDU A 2
C7B C 0.7932(4) 1.9976(15) 1.8522(4) 0.027(3) Uani 0.231(3) 1 d PDU A 2
C8B C 0.8198(4) 1.8494(17) 1.8962(4) 0.031(3) Uani 0.231(3) 1 d PDU A 2
C9B C 0.8599(4) 1.9839(18) 1.9322(4) 0.043(3) Uani 0.231(3) 1 d PDU A 2
C10B C 0.8826(5) 1.847(2) 1.9790(4) 0.054(3) Uani 0.231(3) 1 d PDU A 2
I2 I 0.286274(12) 1.64344(5) 1.018657(12) 0.02607(9) Uani 1 1 d . . .
F22 F 0.28725(11) 1.9551(6) 0.93883(13) 0.0580(10) Uani 1 1 d D . .
F23 F 0.23320(13) 2.0602(5) 0.97500(13) 0.0563(10) Uani 1 1 d D . .
F24 F 0.18129(11) 1.6637(6) 0.94051(12) 0.0487(9) Uani 1 1 d D B .
F25 F 0.23437(12) 1.5603(5) 0.90259(13) 0.0544(10) Uani 1 1 d D B .
C11 C 0.25327(13) 1.8712(6) 0.95868(15) 0.0327(12) Uani 1 1 d D B .
C12 C 0.21449(12) 1.7468(6) 0.91944(12) 0.0250(11) Uani 1 1 d D . .
F26A F 0.21851(18) 2.0523(10) 0.86320(18) 0.0436(14) Uani 0.659(2) 1 d PDU B 1
F27A F 0.15744(19) 2.0481(8) 0.89397(17) 0.0426(13) Uani 0.659(2) 1 d PDU B 1
F28A F 0.1338(4) 1.5996(13) 0.8443(6) 0.049(2) Uani 0.659(2) 1 d PDU B 1
F29A F 0.18799(17) 1.6907(9) 0.80696(18) 0.0487(14) Uani 0.659(2) 1 d PDU B 1
F30A F 0.08479(17) 1.9828(10) 0.81567(19) 0.0508(14) Uani 0.659(2) 1 d PDU B 1
F31A F 0.1422(4) 2.1525(12) 0.7929(6) 0.046(2) Uani 0.659(2) 1 d PDU B 1
F32A F 0.13429(17) 1.8635(9) 0.71949(18) 0.0470(13) Uani 0.659(2) 1 d PDU B 1
F33A F 0.0931(2) 1.6049(7) 0.7483(2) 0.0551(16) Uani 0.659(2) 1 d PDU B 1
F34A F 0.05928(19) 2.1945(7) 0.72359(19) 0.0510(14) Uani 0.659(2) 1 d PDU B 1
F35A F 0.01865(17) 1.8820(10) 0.7334(2) 0.0573(16) Uani 0.659(2) 1 d PDU B 1
F36A F 0.0488(2) 1.6856(7) 0.6532(2) 0.0561(15) Uani 0.659(2) 1 d PDU B 1
F37A F 0.07103(19) 2.0456(9) 0.6414(2) 0.0562(15) Uani 0.659(2) 1 d PDU B 1
F38A F -0.0214(2) 2.1902(8) 0.6529(2) 0.0685(18) Uani 0.659(2) 1 d PDU B 1
F39A F -0.03930(19) 1.8150(9) 0.6433(2) 0.0681(18) Uani 0.659(2) 1 d PDU B 1
F40A F -0.0037(2) 1.8273(11) 0.5602(2) 0.080(2) Uani 0.659(2) 1 d PDU B 1
F41A F -0.06679(16) 2.0316(10) 0.5615(2) 0.0616(16) Uani 0.659(2) 1 d PDU B 1
F42A F 0.0006(2) 2.2116(11) 0.5691(3) 0.083(2) Uani 0.659(2) 1 d PDU B 1
C13A C 0.18779(15) 1.9084(8) 0.87769(14) 0.0277(16) Uani 0.659(2) 1 d PDU B 1
C14A C 0.15839(17) 1.7820(9) 0.83188(15) 0.0291(16) Uani 0.659(2) 1 d PDU B 1
C15A C 0.12194(16) 1.9400(9) 0.79661(15) 0.0260(15) Uani 0.659(2) 1 d PDU B 1
C16A C 0.10173(15) 1.8391(7) 0.74534(15) 0.0290(15) Uani 0.659(2) 1 d PDU B 1
C17A C 0.05531(15) 1.9579(8) 0.71653(15) 0.0304(15) Uani 0.659(2) 1 d PDU B 1
C18A C 0.04211(16) 1.9168(8) 0.66151(16) 0.0332(17) Uani 0.659(2) 1 d PDU B 1
C19A C -0.00942(17) 1.9836(9) 0.63549(18) 0.0408(17) Uani 0.659(2) 1 d PDU B 1
C20A C -0.01985(18) 2.0138(10) 0.5805(2) 0.055(2) Uani 0.659(2) 1 d PDU B 1
F26B F 0.1924(4) 2.1259(12) 0.8878(4) 0.052(3) Uani 0.341(2) 1 d PDU B 2
F27B F 0.2294(3) 1.881(2) 0.8508(4) 0.053(3) Uani 0.341(2) 1 d PDU B 2
F28B F 0.1458(8) 1.5718(16) 0.8450(10) 0.037(4) Uani 0.341(2) 1 d PDU B 2
F29B F 0.1133(3) 1.8994(15) 0.8618(3) 0.039(2) Uani 0.341(2) 1 d PDU B 2
F30B F 0.1642(3) 1.7562(16) 0.7678(4) 0.048(2) Uani 0.341(2) 1 d PDU B 2
F31B F 0.1539(8) 2.1200(17) 0.7887(11) 0.035(4) Uani 0.341(2) 1 d PDU B 2
F32B F 0.0622(3) 2.0675(13) 0.7758(3) 0.044(2) Uani 0.341(2) 1 d PDU B 2
F33B F 0.0669(3) 1.6808(12) 0.7714(3) 0.042(2) Uani 0.341(2) 1 d PDU B 2
F34B F 0.0888(4) 1.6887(11) 0.6903(4) 0.048(2) Uani 0.341(2) 1 d PDU B 2
F35B F 0.1093(3) 2.0617(13) 0.6966(3) 0.043(2) Uani 0.341(2) 1 d PDU B 2
F36B F 0.0229(4) 2.2134(12) 0.6836(4) 0.049(2) Uani 0.341(2) 1 d PDU B 2
F37B F -0.0041(4) 1.8627(16) 0.6956(4) 0.057(3) Uani 0.341(2) 1 d PDU B 2
F38B F 0.0096(4) 1.6945(14) 0.6153(4) 0.065(3) Uani 0.341(2) 1 d PDU B 2
F39B F 0.0551(3) 1.9874(17) 0.6057(4) 0.052(3) Uani 0.341(2) 1 d PDU B 2
F40B F -0.0636(4) 2.029(2) 0.6070(4) 0.090(3) Uani 0.341(2) 1 d PDU B 2
F41B F -0.0336(5) 1.990(2) 0.5451(3) 0.071(3) Uani 0.341(2) 1 d PDU B 2
F42B F -0.0164(4) 2.3010(16) 0.5909(4) 0.074(4) Uani 0.341(2) 1 d PDU B 2
C13B C 0.1949(3) 1.8991(11) 0.8741(2) 0.029(3) Uani 0.341(2) 1 d PDU B 2
C14B C 0.1470(2) 1.8105(16) 0.8420(2) 0.028(2) Uani 0.341(2) 1 d PDU B 2
C15B C 0.1379(2) 1.8958(16) 0.7892(2) 0.029(2) Uani 0.341(2) 1 d PDU B 2
C16B C 0.0852(2) 1.8873(12) 0.7607(2) 0.029(2) Uani 0.341(2) 1 d PDU B 2
C17B C 0.0780(2) 1.9028(12) 0.7056(2) 0.030(2) Uani 0.341(2) 1 d PDU B 2
C18B C 0.0277(2) 1.9785(13) 0.6771(2) 0.036(2) Uani 0.341(2) 1 d PDU B 2
C19B C 0.0174(3) 1.9288(14) 0.6225(3) 0.044(2) Uani 0.341(2) 1 d PDU B 2
C20B C -0.0248(3) 2.0664(16) 0.5907(3) 0.055(3) Uani 0.341(2) 1 d PDU B 2
O1 O 0.45601(13) 1.0179(6) 1.24564(13) 0.0328(9) Uani 1 1 d . . .
N1 N 0.48486(13) 1.0223(6) 1.29324(13) 0.0176(8) Uani 1 1 d . . .
C21 C 0.47590(17) 1.2332(7) 1.31024(17) 0.0205(10) Uani 1 1 d . . .
N2 N 0.44396(14) 1.3668(6) 1.27868(14) 0.0208(8) Uani 1 1 d . . .
C22 C 0.43317(16) 1.2276(7) 1.23958(17) 0.0199(10) Uani 1 1 d . . .
C23 C 0.40109(16) 1.2893(7) 1.19365(17) 0.0185(9) Uani 1 1 d . . .
C24 C 0.39443(17) 1.1399(8) 1.15295(18) 0.0228(10) Uani 1 1 d . . .
H24 H 0.4110 0.9917 1.1549 0.027 Uiso 1 1 calc R . .
C25 C 0.36374(17) 1.2101(8) 1.11017(18) 0.0239(11) Uani 1 1 d . . .
H25 H 0.3601 1.1092 1.0827 0.029 Uiso 1 1 calc R . .
N3 N 0.33878(14) 1.4146(6) 1.10553(14) 0.0211(9) Uani 1 1 d . . .
C26 C 0.34475(18) 1.5537(8) 1.14490(18) 0.0242(11) Uani 1 1 d . . .
H26 H 0.3269 1.6981 1.1420 0.029 Uiso 1 1 calc R . .
C27 C 0.37459(17) 1.5023(8) 1.18861(17) 0.0210(10) Uani 1 1 d . . .
H27 H 0.3775 1.6084 1.2152 0.025 Uiso 1 1 calc R . .
C28 C 0.50033(17) 1.3091(7) 1.35925(17) 0.0189(10) Uani 1 1 d . . .
C29 C 0.48710(17) 1.5250(7) 1.37650(17) 0.0204(10) Uani 1 1 d . . .
H29 H 0.4626 1.6211 1.3571 0.025 Uiso 1 1 calc R . .
N4 N 0.54653(15) 1.4739(7) 1.45098(14) 0.0247(9) Uani 1 1 d . . .
C30 C 0.51061(17) 1.5954(7) 1.42252(18) 0.0226(10) Uani 1 1 d . . .
H30 H 0.5006 1.7395 1.4347 0.027 Uiso 1 1 calc R . .
C31 C 0.55887(18) 1.2674(8) 1.43383(18) 0.0263(11) Uani 1 1 d . . .
H31 H 0.5840 1.1772 1.4540 0.032 Uiso 1 1 calc R . .
C32 C 0.53746(17) 1.1776(7) 1.38884(18) 0.0221(10) Uani 1 1 d . . .
H32 H 0.5476 1.0301 1.3781 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1B 2.163(4) . ?
I1 C1A 2.164(4) . ?
F1A C1A 1.344(3) . ?
F2A C1A 1.341(3) . ?
F3A C2A 1.342(3) . ?
F4A C2A 1.343(3) . ?
F5A C3A 1.347(3) . ?
F6A C3A 1.342(3) . ?
F7A C4A 1.340(3) . ?
F8A C4A 1.341(3) . ?
F9A C5A 1.343(3) . ?
F10A C5A 1.342(3) . ?
F11A C6A 1.342(3) . ?
F12A C6A 1.342(3) . ?
F13A C7A 1.342(3) . ?
F14A C7A 1.340(3) . ?
F15A C8A 1.339(3) . ?
F16A C8A 1.340(3) . ?
F17A C9A 1.337(3) . ?
F18A C9A 1.338(4) . ?
F19A C10A 1.334(3) . ?
F20A C10A 1.335(4) . ?
F21A C10A 1.334(3) . ?
C1A C2A 1.540(4) . ?
C2A C3A 1.546(4) . ?
C3A C4A 1.545(3) . ?
C4A C5A 1.541(3) . ?
C5A C6A 1.542(3) . ?
C6A C7A 1.542(3) . ?
C7A C8A 1.539(4) . ?
C8A C9A 1.538(4) . ?
C9A C10A 1.534(4) . ?
F1B C1B 1.339(4) . ?
F2B C1B 1.339(4) . ?
F3B C2B 1.341(4) . ?
F4B C2B 1.342(4) . ?
F5B C3B 1.342(4) . ?
F6B C3B 1.341(4) . ?
F7B C4B 1.339(4) . ?
F8B C4B 1.340(4) . ?
F9B C5B 1.341(4) . ?
F10B C5B 1.341(4) . ?
F11B C6B 1.341(4) . ?
F12B C6B 1.341(4) . ?
F13B C7B 1.339(4) . ?
F14B C7B 1.340(4) . ?
F15B C8B 1.340(4) . ?
F16B C8B 1.340(4) . ?
F17B C9B 1.339(4) . ?
F18B C9B 1.338(4) . ?
F19B C10B 1.337(4) . ?
F20B C10B 1.337(4) . ?
F21B C10B 1.338(4) . ?
C1B C2B 1.540(4) . ?
C2B C3B 1.544(4) . ?
C3B C4B 1.541(4) . ?
C4B C5B 1.540(4) . ?
C5B C6B 1.542(4) . ?
C6B C7B 1.539(4) . ?
C7B C8B 1.539(4) . ?
C8B C9B 1.540(4) . ?
C9B C10B 1.538(4) . ?
I2 C11 2.155(4) . ?
F22 C11 1.334(3) . ?
F23 C11 1.342(3) . ?
F24 C12 1.335(3) . ?
F25 C12 1.335(3) . ?
C11 C12 1.538(3) . ?
C12 C13B 1.533(4) . ?
C12 C13A 1.540(3) . ?
F26A C13A 1.337(3) . ?
F27A C13A 1.340(3) . ?
F28A C14A 1.338(4) . ?
F29A C14A 1.341(3) . ?
F30A C15A 1.340(3) . ?
F31A C15A 1.340(4) . ?
F32A C16A 1.339(3) . ?
F33A C16A 1.338(3) . ?
F34A C17A 1.338(3) . ?
F35A C17A 1.337(3) . ?
F36A C18A 1.336(3) . ?
F37A C18A 1.336(3) . ?
F38A C19A 1.336(4) . ?
F39A C19A 1.333(4) . ?
F40A C20A 1.332(4) . ?
F41A C20A 1.333(3) . ?
F42A C20A 1.331(4) . ?
C13A C14A 1.541(4) . ?
C14A C15A 1.540(4) . ?
C15A C16A 1.540(4) . ?
C16A C17A 1.538(4) . ?
C17A C18A 1.537(4) . ?
C18A C19A 1.535(4) . ?
C19A C20A 1.532(4) . ?
F26B C13B 1.333(4) . ?
F27B C13B 1.334(4) . ?
F28B C14B 1.337(4) . ?
F29B C14B 1.338(4) . ?
F30B C15B 1.338(4) . ?
F31B C15B 1.337(4) . ?
F32B C16B 1.335(4) . ?
F33B C16B 1.335(4) . ?
F34B C17B 1.336(4) . ?
F35B C17B 1.336(4) . ?
F36B C18B 1.337(4) . ?
F37B C18B 1.335(4) . ?
F38B C19B 1.335(4) . ?
F39B C19B 1.335(4) . ?
F40B C20B 1.332(4) . ?
F41B C20B 1.332(4) . ?
F42B C20B 1.332(4) . ?
C13B C14B 1.538(4) . ?
C14B C15B 1.539(4) . ?
C15B C16B 1.537(4) . ?
C16B C17B 1.537(4) . ?
C17B C18B 1.538(4) . ?
C18B C19B 1.537(4) . ?
C19B C20B 1.532(4) . ?
O1 C22 1.335(5) . ?
O1 N1 1.406(5) . ?
N1 C21 1.324(5) . ?
C21 N2 1.344(6) . ?
C21 C28 1.463(7) . ?
N2 C22 1.331(6) . ?
C22 C23 1.446(7) . ?
C23 C27 1.403(6) . ?
C23 C24 1.404(6) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 N3 1.340(6) . ?
C25 H25 0.9500 . ?
N3 C26 1.341(6) . ?
C26 C27 1.359(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 C32 1.397(6) . ?
C29 C30 1.377(7) . ?
C29 H29 0.9500 . ?
N4 C30 1.333(6) . ?
N4 C31 1.336(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
C1B I1 C1A 8.1(6) . . ?
F2A C1A F1A 107.0(4) . . ?
F2A C1A C2A 109.4(5) . . ?
F1A C1A C2A 108.0(5) . . ?
F2A C1A I1 109.4(4) . . ?
F1A C1A I1 109.9(4) . . ?
C2A C1A I1 112.9(3) . . ?
F3A C2A F4A 107.7(4) . . ?
F3A C2A C1A 108.0(5) . . ?
F4A C2A C1A 107.1(6) . . ?
F3A C2A C3A 108.3(6) . . ?
F4A C2A C3A 108.7(7) . . ?
C1A C2A C3A 116.7(4) . . ?
F6A C3A F5A 107.4(4) . . ?
F6A C3A C4A 108.6(6) . . ?
F5A C3A C4A 107.0(6) . . ?
F6A C3A C2A 109.7(7) . . ?
F5A C3A C2A 109.4(6) . . ?
C4A C3A C2A 114.5(3) . . ?
F7A C4A F8A 107.6(4) . . ?
F7A C4A C5A 109.0(5) . . ?
F8A C4A C5A 106.4(6) . . ?
F7A C4A C3A 109.1(5) . . ?
F8A C4A C3A 108.7(6) . . ?
C5A C4A C3A 115.8(3) . . ?
F10A C5A F9A 107.2(4) . . ?
F10A C5A C4A 110.0(6) . . ?
F9A C5A C4A 107.0(6) . . ?
F10A C5A C6A 107.9(6) . . ?
F9A C5A C6A 109.0(5) . . ?
C4A C5A C6A 115.5(3) . . ?
F11A C6A F12A 107.1(4) . . ?
F11A C6A C7A 108.3(3) . . ?
F12A C6A C7A 107.8(3) . . ?
F11A C6A C5A 109.4(4) . . ?
F12A C6A C5A 108.6(4) . . ?
C7A C6A C5A 115.3(3) . . ?
F14A C7A F13A 107.9(4) . . ?
F14A C7A C8A 108.6(4) . . ?
F13A C7A C8A 107.8(3) . . ?
F14A C7A C6A 109.0(4) . . ?
F13A C7A C6A 108.4(3) . . ?
C8A C7A C6A 115.0(3) . . ?
F15A C8A F16A 107.4(4) . . ?
F15A C8A C9A 108.6(5) . . ?
F16A C8A C9A 108.0(4) . . ?
F15A C8A C7A 109.2(5) . . ?
F16A C8A C7A 108.3(4) . . ?
C9A C8A C7A 115.1(4) . . ?
F17A C9A F18A 109.0(4) . . ?
F17A C9A C10A 106.8(4) . . ?
F18A C9A C10A 106.8(4) . . ?
F17A C9A C8A 109.8(4) . . ?
F18A C9A C8A 108.7(4) . . ?
C10A C9A C8A 115.6(3) . . ?
F19A C10A F21A 108.1(4) . . ?
F19A C10A F20A 108.4(4) . . ?
F21A C10A F20A 108.1(5) . . ?
F19A C10A C9A 109.9(4) . . ?
F21A C10A C9A 110.9(4) . . ?
F20A C10A C9A 111.3(4) . . ?
F2B C1B F1B 108.1(6) . . ?
F2B C1B C2B 109.5(17) . . ?
F1B C1B C2B 109.6(17) . . ?
F2B C1B I1 108.4(13) . . ?
F1B C1B I1 111.8(14) . . ?
C2B C1B I1 109.5(6) . . ?
F3B C2B F4B 107.3(6) . . ?
F3B C2B C1B 109.5(19) . . ?
F4B C2B C1B 108(2) . . ?
F3B C2B C3B 109(2) . . ?
F4B C2B C3B 108(2) . . ?
C1B C2B C3B 114.8(5) . . ?
F6B C3B F5B 107.5(6) . . ?
F6B C3B C4B 109(2) . . ?
F5B C3B C4B 113(2) . . ?
F6B C3B C2B 106(2) . . ?
F5B C3B C2B 107(2) . . ?
C4B C3B C2B 114.4(6) . . ?
F7B C4B F8B 107.8(6) . . ?
F7B C4B C5B 104.3(18) . . ?
F8B C4B C5B 111.3(19) . . ?
F7B C4B C3B 110.0(18) . . ?
F8B C4B C3B 107(2) . . ?
C5B C4B C3B 115.7(5) . . ?
F9B C5B F10B 107.2(6) . . ?
F9B C5B C4B 105(2) . . ?
F10B C5B C4B 115.6(18) . . ?
F9B C5B C6B 110(2) . . ?
F10B C5B C6B 104.5(17) . . ?
C4B C5B C6B 114.5(5) . . ?
F12B C6B F11B 107.4(6) . . ?
F12B C6B C7B 107.5(10) . . ?
F11B C6B C7B 107.8(9) . . ?
F12B C6B C5B 108.4(10) . . ?
F11B C6B C5B 110.5(13) . . ?
C7B C6B C5B 115.0(5) . . ?
F13B C7B F14B 108.0(6) . . ?
F13B C7B C6B 107.4(10) . . ?
F14B C7B C6B 105.3(12) . . ?
F13B C7B C8B 111.6(9) . . ?
F14B C7B C8B 109.1(13) . . ?
C6B C7B C8B 115.1(5) . . ?
F16B C8B F15B 107.6(6) . . ?
F16B C8B C7B 105.9(10) . . ?
F15B C8B C7B 107.5(16) . . ?
F16B C8B C9B 109.7(10) . . ?
F15B C8B C9B 110.9(17) . . ?
C7B C8B C9B 114.9(5) . . ?
F18B C9B F17B 108.2(6) . . ?
F18B C9B C10B 106.4(11) . . ?
F17B C9B C10B 108.9(13) . . ?
F18B C9B C8B 109.7(11) . . ?
F17B C9B C8B 108.3(12) . . ?
C10B C9B C8B 115.1(6) . . ?
F20B C10B F19B 108.3(6) . . ?
F20B C10B F21B 107.8(6) . . ?
F19B C10B F21B 108.1(6) . . ?
F20B C10B C9B 114.4(13) . . ?
F19B C10B C9B 108.6(12) . . ?
F21B C10B C9B 109.5(13) . . ?
F22 C11 F23 107.3(3) . . ?
F22 C11 C12 109.2(3) . . ?
F23 C11 C12 108.0(3) . . ?
F22 C11 I2 108.5(3) . . ?
F23 C11 I2 109.5(3) . . ?
C12 C11 I2 114.2(2) . . ?
F24 C12 F25 108.2(3) . . ?
F24 C12 C13B 114.6(4) . . ?
F25 C12 C13B 103.4(4) . . ?
F24 C12 C11 107.7(3) . . ?
F25 C12 C11 108.3(3) . . ?
C13B C12 C11 114.3(3) . . ?
F24 C12 C13A 105.9(3) . . ?
F25 C12 C13A 110.9(3) . . ?
C13B C12 C13A 9.5(4) . . ?
C11 C12 C13A 115.6(3) . . ?
F26A C13A F27A 107.4(4) . . ?
F26A C13A C12 110.4(4) . . ?
F27A C13A C12 108.6(4) . . ?
F26A C13A C14A 106.4(4) . . ?
F27A C13A C14A 106.9(4) . . ?
C12 C13A C14A 116.8(4) . . ?
F28A C14A F29A 107.5(5) . . ?
F28A C14A C15A 106.7(7) . . ?
F29A C14A C15A 107.1(4) . . ?
F28A C14A C13A 109.9(8) . . ?
F29A C14A C13A 109.5(4) . . ?
C15A C14A C13A 115.7(4) . . ?
F31A C15A F30A 106.5(5) . . ?
F31A C15A C16A 108.6(8) . . ?
F30A C15A C16A 107.3(4) . . ?
F31A C15A C14A 108.5(8) . . ?
F30A C15A C14A 108.9(4) . . ?
C16A C15A C14A 116.5(4) . . ?
F33A C16A F32A 107.5(4) . . ?
F33A C16A C17A 107.7(4) . . ?
F32A C16A C17A 107.5(4) . . ?
F33A C16A C15A 109.3(4) . . ?
F32A C16A C15A 109.5(4) . . ?
C17A C16A C15A 115.1(4) . . ?
F35A C17A F34A 107.8(4) . . ?
F35A C17A C18A 107.6(4) . . ?
F34A C17A C18A 106.9(4) . . ?
F35A C17A C16A 109.5(4) . . ?
F34A C17A C16A 108.4(4) . . ?
C18A C17A C16A 116.3(4) . . ?
F36A C18A F37A 108.2(4) . . ?
F36A C18A C19A 108.3(4) . . ?
F37A C18A C19A 107.2(4) . . ?
F36A C18A C17A 108.4(4) . . ?
F37A C18A C17A 109.6(4) . . ?
C19A C18A C17A 115.0(4) . . ?
F39A C19A F38A 108.0(4) . . ?
F39A C19A C20A 106.1(4) . . ?
F38A C19A C20A 106.4(5) . . ?
F39A C19A C18A 109.8(4) . . ?
F38A C19A C18A 109.9(4) . . ?
C20A C19A C18A 116.2(4) . . ?
F42A C20A F40A 108.6(5) . . ?
F42A C20A F41A 107.9(4) . . ?
F40A C20A F41A 108.2(4) . . ?
F42A C20A C19A 110.8(5) . . ?
F40A C20A C19A 111.0(5) . . ?
F41A C20A C19A 110.2(5) . . ?
F26B C13B F27B 108.6(6) . . ?
F26B C13B C12 108.5(6) . . ?
F27B C13B C12 102.3(6) . . ?
F26B C13B C14B 112.0(7) . . ?
F27B C13B C14B 110.5(6) . . ?
C12 C13B C14B 114.4(4) . . ?
F28B C14B F29B 108.1(6) . . ?
F28B C14B C13B 108.5(13) . . ?
F29B C14B C13B 105.7(7) . . ?
F28B C14B C15B 111.7(13) . . ?
F29B C14B C15B 109.4(6) . . ?
C13B C14B C15B 113.2(5) . . ?
F31B C15B F30B 107.6(6) . . ?
F31B C15B C16B 108.9(13) . . ?
F30B C15B C16B 110.0(6) . . ?
F31B C15B C14B 108.9(14) . . ?
F30B C15B C14B 106.7(7) . . ?
C16B C15B C14B 114.5(5) . . ?
F32B C16B F33B 108.8(5) . . ?
F32B C16B C17B 109.6(6) . . ?
F33B C16B C17B 108.8(6) . . ?
F32B C16B C15B 108.2(7) . . ?
F33B C16B C15B 107.6(6) . . ?
C17B C16B C15B 113.7(4) . . ?
F34B C17B F35B 107.9(5) . . ?
F34B C17B C16B 107.5(6) . . ?
F35B C17B C16B 108.0(6) . . ?
F34B C17B C18B 109.9(6) . . ?
F35B C17B C18B 108.2(6) . . ?
C16B C17B C18B 115.2(4) . . ?
F37B C18B F36B 108.3(5) . . ?
F37B C18B C19B 109.5(7) . . ?
F36B C18B C19B 108.5(6) . . ?
F37B C18B C17B 108.2(7) . . ?
F36B C18B C17B 108.3(7) . . ?
C19B C18B C17B 113.9(5) . . ?
F38B C19B F39B 107.9(5) . . ?
F38B C19B C20B 108.8(8) . . ?
F39B C19B C20B 105.3(8) . . ?
F38B C19B C18B 108.4(7) . . ?
F39B C19B C18B 110.5(7) . . ?
C20B C19B C18B 115.7(5) . . ?
F40B C20B F41B 108.5(6) . . ?
F40B C20B F42B 108.6(6) . . ?
F41B C20B F42B 108.1(5) . . ?
F40B C20B C19B 109.2(8) . . ?
F41B C20B C19B 110.4(8) . . ?
F42B C20B C19B 111.9(8) . . ?
C22 O1 N1 105.4(3) . . ?
C21 N1 O1 104.3(3) . . ?
N1 C21 N2 114.4(4) . . ?
N1 C21 C28 121.1(4) . . ?
N2 C21 C28 124.5(4) . . ?
C22 N2 C21 102.4(4) . . ?
N2 C22 O1 113.5(4) . . ?
N2 C22 C23 125.7(4) . . ?
O1 C22 C23 120.8(4) . . ?
C27 C23 C24 117.4(4) . . ?
C27 C23 C22 120.4(4) . . ?
C24 C23 C22 122.2(4) . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
N3 C25 C24 122.9(4) . . ?
N3 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 N3 C26 117.2(4) . . ?
N3 C26 C27 124.5(4) . . ?
N3 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C23 118.6(4) . . ?
C26 C27 H27 120.7 . . ?
C23 C27 H27 120.7 . . ?
C29 C28 C32 118.6(4) . . ?
C29 C28 C21 118.6(4) . . ?
C32 C28 C21 122.7(4) . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C30 N4 C31 117.1(4) . . ?
N4 C30 C29 124.1(4) . . ?
N4 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
N4 C31 C32 123.9(5) . . ?
N4 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C31 C32 C28 118.2(4) . . ?
C31 C32 H32 120.9 . . ?
C28 C32 H32 120.9 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B I1 C1A F2A -144(3) . . . . ?
C1B I1 C1A F1A -27(3) . . . . ?
C1B I1 C1A C2A 94(3) . . . . ?
F2A C1A C2A F3A -64.4(6) . . . . ?
F1A C1A C2A F3A 179.4(5) . . . . ?
I1 C1A C2A F3A 57.7(6) . . . . ?
F2A C1A C2A F4A 179.9(5) . . . . ?
F1A C1A C2A F4A 63.7(6) . . . . ?
I1 C1A C2A F4A -58.1(6) . . . . ?
F2A C1A C2A C3A 57.8(8) . . . . ?
F1A C1A C2A C3A -58.3(8) . . . . ?
I1 C1A C2A C3A 179.9(5) . . . . ?
F3A C2A C3A F6A 70.4(6) . . . . ?
F4A C2A C3A F6A -172.8(6) . . . . ?
C1A C2A C3A F6A -51.7(8) . . . . ?
F3A C2A C3A F5A -172.0(6) . . . . ?
F4A C2A C3A F5A -55.2(6) . . . . ?
C1A C2A C3A F5A 65.9(8) . . . . ?
F3A C2A C3A C4A -52.0(8) . . . . ?
F4A C2A C3A C4A 64.8(8) . . . . ?
C1A C2A C3A C4A -174.1(6) . . . . ?
F6A C3A C4A F7A -58.4(6) . . . . ?
F5A C3A C4A F7A -174.1(6) . . . . ?
C2A C3A C4A F7A 64.6(8) . . . . ?
F6A C3A C4A F8A -175.4(6) . . . . ?
F5A C3A C4A F8A 68.9(6) . . . . ?
C2A C3A C4A F8A -52.5(8) . . . . ?
F6A C3A C4A C5A 65.0(8) . . . . ?
F5A C3A C4A C5A -50.7(8) . . . . ?
C2A C3A C4A C5A -172.1(6) . . . . ?
F7A C4A C5A F10A 81.8(6) . . . . ?
F8A C4A C5A F10A -162.4(6) . . . . ?
C3A C4A C5A F10A -41.6(8) . . . . ?
F7A C4A C5A F9A -162.1(5) . . . . ?
F8A C4A C5A F9A -46.3(6) . . . . ?
C3A C4A C5A F9A 74.6(7) . . . . ?
F7A C4A C5A C6A -40.6(7) . . . . ?
F8A C4A C5A C6A 75.2(7) . . . . ?
C3A C4A C5A C6A -164.0(6) . . . . ?
F10A C5A C6A F11A -50.0(6) . . . . ?
F9A C5A C6A F11A -166.1(5) . . . . ?
C4A C5A C6A F11A 73.5(6) . . . . ?
F10A C5A C6A F12A -166.6(5) . . . . ?
F9A C5A C6A F12A 77.3(5) . . . . ?
C4A C5A C6A F12A -43.1(7) . . . . ?
F10A C5A C6A C7A 72.4(6) . . . . ?
F9A C5A C6A C7A -43.8(6) . . . . ?
C4A C5A C6A C7A -164.1(5) . . . . ?
F11A C6A C7A F14A 81.2(5) . . . . ?
F12A C6A C7A F14A -163.2(4) . . . . ?
C5A C6A C7A F14A -41.7(6) . . . . ?
F11A C6A C7A F13A -161.6(4) . . . . ?
F12A C6A C7A F13A -46.0(5) . . . . ?
C5A C6A C7A F13A 75.5(5) . . . . ?
F11A C6A C7A C8A -40.9(5) . . . . ?
F12A C6A C7A C8A 74.6(5) . . . . ?
C5A C6A C7A C8A -163.9(4) . . . . ?
F14A C7A C8A F15A -164.9(5) . . . . ?
F13A C7A C8A F15A 78.5(5) . . . . ?
C6A C7A C8A F15A -42.6(5) . . . . ?
F14A C7A C8A F16A -48.3(5) . . . . ?
F13A C7A C8A F16A -164.9(4) . . . . ?
C6A C7A C8A F16A 74.1(5) . . . . ?
F14A C7A C8A C9A 72.6(5) . . . . ?
F13A C7A C8A C9A -44.0(5) . . . . ?
C6A C7A C8A C9A -165.0(4) . . . . ?
F15A C8A C9A F17A -165.5(5) . . . . ?
F16A C8A C9A F17A 78.4(5) . . . . ?
C7A C8A C9A F17A -42.7(5) . . . . ?
F15A C8A C9A F18A -46.3(5) . . . . ?
F16A C8A C9A F18A -162.5(4) . . . . ?
C7A C8A C9A F18A 76.5(5) . . . . ?
F15A C8A C9A C10A 73.7(6) . . . . ?
F16A C8A C9A C10A -42.5(5) . . . . ?
C7A C8A C9A C10A -163.5(4) . . . . ?
F17A C9A C10A F19A 66.0(5) . . . . ?
F18A C9A C10A F19A -50.5(5) . . . . ?
C8A C9A C10A F19A -171.5(4) . . . . ?
F17A C9A C10A F21A -174.5(4) . . . . ?
F18A C9A C10A F21A 69.0(5) . . . . ?
C8A C9A C10A F21A -52.0(6) . . . . ?
F17A C9A C10A F20A -54.2(5) . . . . ?
F18A C9A C10A F20A -170.6(4) . . . . ?
C8A C9A C10A F20A 68.3(5) . . . . ?
C1A I1 C1B F2B 50(3) . . . . ?
C1A I1 C1B F1B 169(4) . . . . ?
C1A I1 C1B C2B -69(3) . . . . ?
F2B C1B C2B F3B -60.2(16) . . . . ?
F1B C1B C2B F3B -178.6(16) . . . . ?
I1 C1B C2B F3B 58.4(19) . . . . ?
F2B C1B C2B F4B -176.9(16) . . . . ?
F1B C1B C2B F4B 64.7(16) . . . . ?
I1 C1B C2B F4B -58.3(19) . . . . ?
F2B C1B C2B C3B 62(3) . . . . ?
F1B C1B C2B C3B -56(3) . . . . ?
I1 C1B C2B C3B -179.1(18) . . . . ?
F3B C2B C3B F6B 66.3(16) . . . . ?
F4B C2B C3B F6B -177.7(16) . . . . ?
C1B C2B C3B F6B -57(3) . . . . ?
F3B C2B C3B F5B -179.3(18) . . . . ?
F4B C2B C3B F5B -63.3(18) . . . . ?
C1B C2B C3B F5B 58(3) . . . . ?
F3B C2B C3B C4B -53(3) . . . . ?
F4B C2B C3B C4B 63(3) . . . . ?
C1B C2B C3B C4B -176(2) . . . . ?
F6B C3B C4B F7B -54.1(19) . . . . ?
F5B C3B C4B F7B -173.3(17) . . . . ?
C2B C3B C4B F7B 64(3) . . . . ?
F6B C3B C4B F8B -171.2(19) . . . . ?
F5B C3B C4B F8B 69.5(17) . . . . ?
C2B C3B C4B F8B -53(3) . . . . ?
F6B C3B C4B C5B 64(3) . . . . ?
F5B C3B C4B C5B -56(3) . . . . ?
C2B C3B C4B C5B -178(2) . . . . ?
F7B C4B C5B F9B 47.6(16) . . . . ?
F8B C4B C5B F9B 163.6(17) . . . . ?
C3B C4B C5B F9B -73(2) . . . . ?
F7B C4B C5B F10B 165.2(15) . . . . ?
F8B C4B C5B F10B -78.8(17) . . . . ?
C3B C4B C5B F10B 44(3) . . . . ?
F7B C4B C5B C6B -73(2) . . . . ?
F8B C4B C5B C6B 43(2) . . . . ?
C3B C4B C5B C6B 165.9(19) . . . . ?
F9B C5B C6B F12B -73.8(14) . . . . ?
F10B C5B C6B F12B 171.3(13) . . . . ?
C4B C5B C6B F12B 44(2) . . . . ?
F9B C5B C6B F11B 168.8(15) . . . . ?
F10B C5B C6B F11B 53.9(13) . . . . ?
C4B C5B C6B F11B -74(2) . . . . ?
F9B C5B C6B C7B 46.5(19) . . . . ?
F10B C5B C6B C7B -68.4(17) . . . . ?
C4B C5B C6B C7B 164.2(15) . . . . ?
F12B C6B C7B F13B 54.2(10) . . . . ?
F11B C6B C7B F13B 169.7(10) . . . . ?
C5B C6B C7B F13B -66.6(15) . . . . ?
F12B C6B C7B F14B 169.1(11) . . . . ?
F11B C6B C7B F14B -75.4(11) . . . . ?
C5B C6B C7B F14B 48.3(16) . . . . ?
F12B C6B C7B C8B -70.7(12) . . . . ?
F11B C6B C7B C8B 44.8(13) . . . . ?
C5B C6B C7B C8B 168.5(13) . . . . ?
F13B C7B C8B F16B 160.6(11) . . . . ?
F14B C7B C8B F16B 41.4(11) . . . . ?
C6B C7B C8B F16B -76.6(13) . . . . ?
F13B C7B C8B F15B -84.5(13) . . . . ?
F14B C7B C8B F15B 156.3(14) . . . . ?
C6B C7B C8B F15B 38.2(15) . . . . ?
F13B C7B C8B C9B 39.4(14) . . . . ?
F14B C7B C8B C9B -79.8(14) . . . . ?
C6B C7B C8B C9B 162.2(11) . . . . ?
F16B C8B C9B F18B 174.2(11) . . . . ?
F15B C8B C9B F18B 55.5(14) . . . . ?
C7B C8B C9B F18B -66.6(14) . . . . ?
F16B C8B C9B F17B -67.8(12) . . . . ?
F15B C8B C9B F17B 173.4(14) . . . . ?
C7B C8B C9B F17B 51.3(15) . . . . ?
F16B C8B C9B C10B 54.3(15) . . . . ?
F15B C8B C9B C10B -64.5(17) . . . . ?
C7B C8B C9B C10B 173.4(11) . . . . ?
F18B C9B C10B F20B 175.3(11) . . . . ?
F17B C9B C10B F20B 58.9(13) . . . . ?
C8B C9B C10B F20B -62.9(15) . . . . ?
F18B C9B C10B F19B 54.2(13) . . . . ?
F17B C9B C10B F19B -62.2(13) . . . . ?
C8B C9B C10B F19B 176.0(12) . . . . ?
F18B C9B C10B F21B -63.6(12) . . . . ?
F17B C9B C10B F21B 179.9(11) . . . . ?
C8B C9B C10B F21B 58.2(14) . . . . ?
F22 C11 C12 F24 179.6(3) . . . . ?
F23 C11 C12 F24 -64.0(4) . . . . ?
I2 C11 C12 F24 57.9(3) . . . . ?
F22 C11 C12 F25 62.8(4) . . . . ?
F23 C11 C12 F25 179.2(3) . . . . ?
I2 C11 C12 F25 -58.9(3) . . . . ?
F22 C11 C12 C13B -51.8(5) . . . . ?
F23 C11 C12 C13B 64.5(5) . . . . ?
I2 C11 C12 C13B -173.5(4) . . . . ?
F22 C11 C12 C13A -62.2(4) . . . . ?
F23 C11 C12 C13A 54.1(4) . . . . ?
I2 C11 C12 C13A 176.1(2) . . . . ?
F24 C12 C13A F26A 162.3(4) . . . . ?
F25 C12 C13A F26A -80.5(5) . . . . ?
C13B C12 C13A F26A -41.5(17) . . . . ?
C11 C12 C13A F26A 43.2(5) . . . . ?
F24 C12 C13A F27A 44.9(5) . . . . ?
F25 C12 C13A F27A 162.0(4) . . . . ?
C13B C12 C13A F27A -159(2) . . . . ?
C11 C12 C13A F27A -74.3(4) . . . . ?
F24 C12 C13A C14A -76.0(4) . . . . ?
F25 C12 C13A C14A 41.1(5) . . . . ?
C13B C12 C13A C14A 80.2(19) . . . . ?
C11 C12 C13A C14A 164.8(3) . . . . ?
F26A C13A C14A F28A 167.3(5) . . . . ?
F27A C13A C14A F28A -78.2(6) . . . . ?
C12 C13A C14A F28A 43.5(6) . . . . ?
F26A C13A C14A F29A 49.4(5) . . . . ?
F27A C13A C14A F29A 163.8(4) . . . . ?
C12 C13A C14A F29A -74.4(5) . . . . ?
F26A C13A C14A C15A -71.8(5) . . . . ?
F27A C13A C14A C15A 42.7(5) . . . . ?
C12 C13A C14A C15A 164.5(4) . . . . ?
F28A C14A C15A F31A 164.4(8) . . . . ?
F29A C14A C15A F31A -80.7(7) . . . . ?
C13A C14A C15A F31A 41.7(7) . . . . ?
F28A C14A C15A F30A 48.9(7) . . . . ?
F29A C14A C15A F30A 163.8(5) . . . . ?
C13A C14A C15A F30A -73.8(6) . . . . ?
F28A C14A C15A C16A -72.6(7) . . . . ?
F29A C14A C15A C16A 42.3(6) . . . . ?
C13A C14A C15A C16A 164.7(4) . . . . ?
F31A C15A C16A F33A 163.5(6) . . . . ?
F30A C15A C16A F33A -81.7(5) . . . . ?
C14A C15A C16A F33A 40.6(6) . . . . ?
F31A C15A C16A F32A 46.0(6) . . . . ?
F30A C15A C16A F32A 160.7(4) . . . . ?
C14A C15A C16A F32A -76.9(5) . . . . ?
F31A C15A C16A C17A -75.2(6) . . . . ?
F30A C15A C16A C17A 39.6(5) . . . . ?
C14A C15A C16A C17A 161.9(4) . . . . ?
F33A C16A C17A F35A 47.1(5) . . . . ?
F32A C16A C17A F35A 162.8(4) . . . . ?
C15A C16A C17A F35A -75.0(5) . . . . ?
F33A C16A C17A F34A 164.5(4) . . . . ?
F32A C16A C17A F34A -79.9(5) . . . . ?
C15A C16A C17A F34A 42.3(5) . . . . ?
F33A C16A C17A C18A -75.1(5) . . . . ?
F32A C16A C17A C18A 40.5(5) . . . . ?
C15A C16A C17A C18A 162.7(4) . . . . ?
F35A C17A C18A F36A -78.8(5) . . . . ?
F34A C17A C18A F36A 165.7(4) . . . . ?
C16A C17A C18A F36A 44.5(5) . . . . ?
F35A C17A C18A F37A 163.4(4) . . . . ?
F34A C17A C18A F37A 47.9(5) . . . . ?
C16A C17A C18A F37A -73.3(5) . . . . ?
F35A C17A C18A C19A 42.6(5) . . . . ?
F34A C17A C18A C19A -73.0(5) . . . . ?
C16A C17A C18A C19A 165.8(4) . . . . ?
F36A C18A C19A F39A 44.9(6) . . . . ?
F37A C18A C19A F39A 161.4(5) . . . . ?
C17A C18A C19A F39A -76.4(5) . . . . ?
F36A C18A C19A F38A 163.6(5) . . . . ?
F37A C18A C19A F38A -79.9(5) . . . . ?
C17A C18A C19A F38A 42.3(6) . . . . ?
F36A C18A C19A C20A -75.5(5) . . . . ?
F37A C18A C19A C20A 41.0(6) . . . . ?
C17A C18A C19A C20A 163.2(4) . . . . ?
F39A C19A C20A F42A 166.7(5) . . . . ?
F38A C19A C20A F42A 51.8(6) . . . . ?
C18A C19A C20A F42A -71.0(6) . . . . ?
F39A C19A C20A F40A -72.6(6) . . . . ?
F38A C19A C20A F40A 172.5(5) . . . . ?
C18A C19A C20A F40A 49.8(6) . . . . ?
F39A C19A C20A F41A 47.3(6) . . . . ?
F38A C19A C20A F41A -67.6(6) . . . . ?
C18A C19A C20A F41A 169.6(4) . . . . ?
F24 C12 C13B F26B 88.0(6) . . . . ?
F25 C12 C13B F26B -154.5(6) . . . . ?
C11 C12 C13B F26B -37.0(7) . . . . ?
C13A C12 C13B F26B 62.8(19) . . . . ?
F24 C12 C13B F27B -157.3(6) . . . . ?
F25 C12 C13B F27B -39.8(6) . . . . ?
C11 C12 C13B F27B 77.7(6) . . . . ?
C13A C12 C13B F27B 177(2) . . . . ?
F24 C12 C13B C14B -37.8(7) . . . . ?
F25 C12 C13B C14B 79.7(7) . . . . ?
C11 C12 C13B C14B -162.8(5) . . . . ?
C13A C12 C13B C14B -63.0(18) . . . . ?
F26B C13B C14B F28B -156.5(10) . . . . ?
F27B C13B C14B F28B 82.2(10) . . . . ?
C12 C13B C14B F28B -32.6(11) . . . . ?
F26B C13B C14B F29B -40.9(8) . . . . ?
F27B C13B C14B F29B -162.1(7) . . . . ?
C12 C13B C14B F29B 83.1(8) . . . . ?
F26B C13B C14B C15B 78.9(9) . . . . ?
F27B C13B C14B C15B -42.4(9) . . . . ?
C12 C13B C14B C15B -157.2(6) . . . . ?
F28B C14B C15B F31B -160.7(12) . . . . ?
F29B C14B C15B F31B 79.7(10) . . . . ?
C13B C14B C15B F31B -37.9(11) . . . . ?
F28B C14B C15B F30B -44.8(11) . . . . ?
F29B C14B C15B F30B -164.4(8) . . . . ?
C13B C14B C15B F30B 78.0(9) . . . . ?
F28B C14B C15B C16B 77.1(11) . . . . ?
F29B C14B C15B C16B -42.5(9) . . . . ?
C13B C14B C15B C16B -160.1(7) . . . . ?
F31B C15B C16B F32B -47.9(11) . . . . ?
F30B C15B C16B F32B -165.6(7) . . . . ?
C14B C15B C16B F32B 74.3(8) . . . . ?
F31B C15B C16B F33B -165.2(11) . . . . ?
F30B C15B C16B F33B 77.0(8) . . . . ?
C14B C15B C16B F33B -43.0(9) . . . . ?
F31B C15B C16B C17B 74.3(12) . . . . ?
F30B C15B C16B C17B -43.5(8) . . . . ?
C14B C15B C16B C17B -163.6(6) . . . . ?
F32B C16B C17B F34B -162.0(7) . . . . ?
F33B C16B C17B F34B -43.2(8) . . . . ?
C15B C16B C17B F34B 76.6(8) . . . . ?
F32B C16B C17B F35B 81.8(7) . . . . ?
F33B C16B C17B F35B -159.4(7) . . . . ?
C15B C16B C17B F35B -39.6(8) . . . . ?
F32B C16B C17B C18B -39.2(8) . . . . ?
F33B C16B C17B C18B 79.6(8) . . . . ?
C15B C16B C17B C18B -160.5(6) . . . . ?
F34B C17B C18B F37B 78.9(7) . . . . ?
F35B C17B C18B F37B -163.5(7) . . . . ?
C16B C17B C18B F37B -42.6(8) . . . . ?
F34B C17B C18B F36B -163.9(7) . . . . ?
F35B C17B C18B F36B -46.3(7) . . . . ?
C16B C17B C18B F36B 74.6(8) . . . . ?
F34B C17B C18B C19B -43.0(8) . . . . ?
F35B C17B C18B C19B 74.5(8) . . . . ?
C16B C17B C18B C19B -164.6(6) . . . . ?
F37B C18B C19B F38B -45.6(8) . . . . ?
F36B C18B C19B F38B -163.6(8) . . . . ?
C17B C18B C19B F38B 75.6(9) . . . . ?
F37B C18B C19B F39B -163.6(8) . . . . ?
F36B C18B C19B F39B 78.4(8) . . . . ?
C17B C18B C19B F39B -42.3(9) . . . . ?
F37B C18B C19B C20B 76.9(9) . . . . ?
F36B C18B C19B C20B -41.2(9) . . . . ?
C17B C18B C19B C20B -161.9(7) . . . . ?
F38B C19B C20B F40B 68.3(8) . . . . ?
F39B C19B C20B F40B -176.2(8) . . . . ?
C18B C19B C20B F40B -53.9(9) . . . . ?
F38B C19B C20B F41B -50.9(9) . . . . ?
F39B C19B C20B F41B 64.5(9) . . . . ?
C18B C19B C20B F41B -173.1(7) . . . . ?
F38B C19B C20B F42B -171.4(8) . . . . ?
F39B C19B C20B F42B -55.9(8) . . . . ?
C18B C19B C20B F42B 66.4(9) . . . . ?
C22 O1 N1 C21 0.2(4) . . . . ?
O1 N1 C21 N2 0.3(5) . . . . ?
O1 N1 C21 C28 -178.5(4) . . . . ?
N1 C21 N2 C22 -0.6(5) . . . . ?
C28 C21 N2 C22 178.1(4) . . . . ?
C21 N2 C22 O1 0.8(5) . . . . ?
C21 N2 C22 C23 -177.8(4) . . . . ?
N1 O1 C22 N2 -0.6(5) . . . . ?
N1 O1 C22 C23 178.0(4) . . . . ?
N2 C22 C23 C27 -6.2(7) . . . . ?
O1 C22 C23 C27 175.3(4) . . . . ?
N2 C22 C23 C24 174.9(4) . . . . ?
O1 C22 C23 C24 -3.5(6) . . . . ?
C27 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C24 C25 -179.4(4) . . . . ?
C23 C24 C25 N3 -1.4(7) . . . . ?
C24 C25 N3 C26 0.1(7) . . . . ?
C25 N3 C26 C27 0.7(7) . . . . ?
N3 C26 C27 C23 -0.3(7) . . . . ?
C24 C23 C27 C26 -0.9(6) . . . . ?
C22 C23 C27 C26 -179.9(4) . . . . ?
N1 C21 C28 C29 -175.5(4) . . . . ?
N2 C21 C28 C29 5.8(6) . . . . ?
N1 C21 C28 C32 6.6(7) . . . . ?
N2 C21 C28 C32 -172.0(4) . . . . ?
C32 C28 C29 C30 -1.5(6) . . . . ?
C21 C28 C29 C30 -179.5(4) . . . . ?
C31 N4 C30 C29 -2.4(7) . . . . ?
C28 C29 C30 N4 2.6(7) . . . . ?
C30 N4 C31 C32 1.3(7) . . . . ?
N4 C31 C32 C28 -0.4(7) . . . . ?
C29 C28 C32 C31 0.5(6) . . . . ?
C21 C28 C32 C31 178.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.138
