# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_wyf-2
_database_code_depnum_ccdc_archive 'CCDC 1527633'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C15 H11 F4 I N2), C10 H8 N2'
_chemical_formula_sum            'C40 H30 F8 I2 N6'
_chemical_formula_weight         1000.50

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'
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   'C 2/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'
'-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                   27.217(5)
_cell_length_b                   10.277(2)
_cell_length_c                   14.795(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.06(3)
_cell_angle_gamma                90.00
_cell_volume                     3887.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15634
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18093
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4445
_reflns_number_gt                3608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.0456P)²+0.0750P] 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         4445
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_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
C1 C 0.29174(9) 0.2066(2) 0.15427(18) 0.0422(5) Uani 1 1 d . . .
C2 C 0.31103(10) 0.3094(2) 0.11595(19) 0.0459(5) Uani 1 1 d . . .
C3 C 0.35900(9) 0.3059(2) 0.10615(18) 0.0437(5) Uani 1 1 d . . .
C4 C 0.39176(9) 0.1976(2) 0.13335(17) 0.0400(5) Uani 1 1 d . . .
C5 C 0.37227(9) 0.0949(2) 0.17183(18) 0.0451(5) Uani 1 1 d . . .
C6 C 0.32412(9) 0.0989(2) 0.18182(18) 0.0471(5) Uani 1 1 d . . .
C7 C 0.47201(10) 0.2723(3) 0.13333(18) 0.0477(6) Uani 1 1 d . . .
H7 H 0.4643 0.3513 0.1561 0.057 Uiso 1 1 calc R . .
C8 C 0.52130(9) 0.2574(3) 0.11647(17) 0.0443(5) Uani 1 1 d . . .
C9 C 0.55399(10) 0.3654(3) 0.1239(2) 0.0533(6) Uani 1 1 d . . .
H9 H 0.5440 0.4460 0.1403 0.064 Uiso 1 1 calc R . .
C10 C 0.60026(10) 0.3543(3) 0.1073(2) 0.0526(6) Uani 1 1 d . . .
H10 H 0.6209 0.4280 0.1125 0.063 Uiso 1 1 calc R . .
C11 C 0.61760(9) 0.2352(2) 0.08279(18) 0.0425(5) Uani 1 1 d . . .
C12 C 0.58450(9) 0.1270(2) 0.07572(19) 0.0501(6) Uani 1 1 d . . .
H12 H 0.5943 0.0460 0.0595 0.060 Uiso 1 1 calc R . .
C13 C 0.53784(9) 0.1395(2) 0.09252(19) 0.0496(6) Uani 1 1 d . . .
H13 H 0.5169 0.0663 0.0876 0.059 Uiso 1 1 calc R . .
C14 C 0.69717(11) 0.3370(3) 0.0756(3) 0.0657(8) Uani 1 1 d . . .
H14A H 0.6794 0.4018 0.0292 0.099 Uiso 1 1 calc R . .
H14B H 0.7286 0.3111 0.0648 0.099 Uiso 1 1 calc R . .
H14C H 0.7059 0.3723 0.1393 0.099 Uiso 1 1 calc R . .
C15 C 0.68163(13) 0.1031(3) 0.0419(3) 0.0836(11) Uani 1 1 d . . .
H15A H 0.6856 0.0418 0.0929 0.125 Uiso 1 1 d R . .
H15B H 0.7147 0.1159 0.0335 0.125 Uiso 1 1 d R . .
H15C H 0.6568 0.0702 -0.0167 0.125 Uiso 1 1 d R . .
C16 C 0.11673(10) 0.1699(3) 0.2840(2) 0.0573(7) Uani 1 1 d . . .
H16 H 0.1480 0.1447 0.3308 0.069 Uiso 1 1 calc R . .
C17 C 0.07196(10) 0.1699(3) 0.30796(18) 0.0504(6) Uani 1 1 d . . .
H17 H 0.0733 0.1455 0.3693 0.060 Uiso 1 1 calc R . .
C18 C 0.02492(9) 0.2067(2) 0.23921(17) 0.0381(5) Uani 1 1 d . . .
C19 C 0.02603(10) 0.2422(3) 0.15042(19) 0.0515(6) Uani 1 1 d . . .
H19 H -0.0046 0.2670 0.1018 0.062 Uiso 1 1 calc R . .
C20 C 0.07300(11) 0.2406(3) 0.1342(2) 0.0593(7) Uani 1 1 d . . .
H20 H 0.0731 0.2673 0.0742 0.071 Uiso 1 1 calc R . .
F1 F 0.28145(6) 0.41717(16) 0.08565(14) 0.0704(5) Uani 1 1 d . . .
F2 F 0.37432(6) 0.40825(15) 0.06495(13) 0.0630(4) Uani 1 1 d . . .
F3 F 0.30842(6) -0.00460(16) 0.21966(15) 0.0739(5) Uani 1 1 d . . .
F4 F 0.40148(6) -0.01291(15) 0.19899(14) 0.0694(5) Uani 1 1 d . . .
I1 I 0.217841(6) 0.210197(17) 0.168710(12) 0.05058(8) Uani 1 1 d . . .
N1 N 0.43931(8) 0.1800(2) 0.11770(15) 0.0490(5) Uani 1 1 d . . .
N2 N 0.66335(9) 0.2247(2) 0.0659(2) 0.0565(6) Uani 1 1 d . . .
N3 N 0.11785(9) 0.2036(2) 0.19864(19) 0.0566(6) 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
C1 C2 1.385(3) . ?
C1 C6 1.386(3) . ?
C1 I1 2.095(2) . ?
C2 F1 1.352(3) . ?
C2 C3 1.363(4) . ?
C3 F2 1.352(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.388(3) . ?
C4 N1 1.403(3) . ?
C5 F4 1.342(3) . ?
C5 C6 1.369(3) . ?
C6 F3 1.339(3) . ?
C7 N1 1.266(3) . ?
C7 C8 1.454(4) . ?
C7 H7 0.9300 . ?
C8 C13 1.381(4) . ?
C8 C9 1.403(4) . ?
C9 C10 1.368(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.356(3) . ?
C11 C12 1.412(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.452(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N2 1.433(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.320(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(4) . ?
C18 C18 1.496(5) 2 ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 N3 1.321(4) . ?
C20 H20 0.9300 . ?

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
C2 C1 C6 115.9(2) . . ?
C2 C1 I1 122.73(17) . . ?
C6 C1 I1 121.33(18) . . ?
F1 C2 C3 118.0(2) . . ?
F1 C2 C1 119.6(2) . . ?
C3 C2 C1 122.3(2) . . ?
F2 C3 C2 118.8(2) . . ?
F2 C3 C4 119.0(2) . . ?
C2 C3 C4 122.1(2) . . ?
C5 C4 C3 115.3(2) . . ?
C5 C4 N1 118.3(2) . . ?
C3 C4 N1 126.1(2) . . ?
F4 C5 C6 118.9(2) . . ?
F4 C5 C4 118.7(2) . . ?
C6 C5 C4 122.4(2) . . ?
F3 C6 C5 118.4(2) . . ?
F3 C6 C1 119.7(2) . . ?
C5 C6 C1 121.9(2) . . ?
N1 C7 C8 121.5(2) . . ?
N1 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C13 C8 C9 117.4(2) . . ?
C13 C8 C7 122.5(2) . . ?
C9 C8 C7 120.1(2) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 122.1(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
N2 C11 C10 121.9(2) . . ?
N2 C11 C12 121.8(2) . . ?
C10 C11 C12 116.3(2) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C8 C13 C12 121.9(2) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.9(3) . . ?
N3 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 117.1(2) . . ?
C19 C18 C18 121.5(3) . 2 ?
C17 C18 C18 121.3(3) . 2 ?
C18 C19 C20 119.3(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N3 C20 C19 124.0(3) . . ?
N3 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
C7 N1 C4 120.2(2) . . ?
C11 N2 C15 122.2(2) . . ?
C11 N2 C14 120.6(2) . . ?
C15 N2 C14 117.1(3) . . ?
C16 N3 C20 116.6(2) . . ?

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
C6 C1 C2 F1 178.8(2) . . . . ?
I1 C1 C2 F1 -0.4(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
I1 C1 C2 C3 -179.50(19) . . . . ?
F1 C2 C3 F2 -1.4(4) . . . . ?
C1 C2 C3 F2 177.7(2) . . . . ?
F1 C2 C3 C4 -178.5(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
F2 C3 C4 C5 -177.7(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
F2 C3 C4 N1 -3.6(4) . . . . ?
C2 C3 C4 N1 173.5(2) . . . . ?
C3 C4 C5 F4 179.5(2) . . . . ?
N1 C4 C5 F4 4.9(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
N1 C4 C5 C6 -174.2(2) . . . . ?
F4 C5 C6 F3 0.9(4) . . . . ?
C4 C5 C6 F3 180.0(2) . . . . ?
F4 C5 C6 C1 -179.3(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C6 F3 179.9(2) . . . . ?
I1 C1 C6 F3 -0.9(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
I1 C1 C6 C5 179.31(19) . . . . ?
N1 C7 C8 C13 -7.0(4) . . . . ?
N1 C7 C8 C9 172.7(3) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C9 C10 -179.3(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 N2 179.6(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
N2 C11 C12 C13 -179.5(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C9 C8 C13 C12 -0.4(4) . . . . ?
C7 C8 C13 C12 179.3(2) . . . . ?
C11 C12 C13 C8 0.3(4) . . . . ?
N3 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C18 C18 179.2(2) . . . 2 ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C18 C19 C20 180.0(2) 2 . . . ?
C18 C19 C20 N3 1.7(5) . . . . ?
C8 C7 N1 C4 -179.1(2) . . . . ?
C5 C4 N1 C7 -142.0(3) . . . . ?
C3 C4 N1 C7 44.0(4) . . . . ?
C10 C11 N2 C15 179.2(3) . . . . ?
C12 C11 N2 C15 -1.4(4) . . . . ?
C10 C11 N2 C14 2.0(4) . . . . ?
C12 C11 N2 C14 -178.7(3) . . . . ?
C17 C16 N3 C20 0.9(5) . . . . ?
C19 C20 N3 C16 -1.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_ncni
_database_code_depnum_ccdc_archive 'CCDC 1527632'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 F4 I N2'
_chemical_formula_sum            'C15 H11 F4 I N2'
_chemical_formula_weight         422.16

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'
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'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   6.2963(13)
_cell_length_b                   10.568(2)
_cell_length_c                   22.978(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.70(3)
_cell_angle_gamma                90.00
_cell_volume                     1527.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12502
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      28.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14169
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6660
_reflns_number_gt                4551
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.0020P)²+2.7810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         6660
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
C1 C 0.3700(13) 0.5334(7) 0.5482(3) 0.0471(18) Uani 1 1 d . . .
C2 C 0.5600(13) 0.5385(7) 0.5803(4) 0.052(2) Uani 1 1 d . . .
C3 C 0.6094(13) 0.4498(8) 0.6230(4) 0.0457(18) Uani 1 1 d . . .
C4 C 0.4719(11) 0.3529(7) 0.6369(3) 0.0364(16) Uani 1 1 d . . .
C5 C 0.2801(12) 0.3510(7) 0.6043(3) 0.0411(17) Uani 1 1 d . . .
C6 C 0.2302(14) 0.4395(8) 0.5624(4) 0.051(2) Uani 1 1 d . . .
C7 C 0.6824(12) 0.2145(7) 0.6918(3) 0.0432(17) Uani 1 1 d . . .
H7 H 0.7924 0.2385 0.6685 0.052 Uiso 1 1 calc R . .
C8 C 0.7258(12) 0.1207(7) 0.7372(3) 0.0418(17) Uani 1 1 d . . .
C9 C 0.9228(12) 0.0596(8) 0.7414(3) 0.0489(19) Uani 1 1 d . . .
H9 H 1.0269 0.0832 0.7162 0.059 Uiso 1 1 calc R . .
C10 C 0.9676(12) -0.0338(9) 0.7814(3) 0.0503(19) Uani 1 1 d . . .
H10 H 1.1012 -0.0716 0.7830 0.060 Uiso 1 1 calc R . .
C11 C 0.8126(13) -0.0738(7) 0.8205(4) 0.0450(19) Uani 1 1 d . . .
C12 C 0.6163(12) -0.0072(8) 0.8173(3) 0.050(2) Uani 1 1 d . . .
H12 H 0.5142 -0.0272 0.8438 0.059 Uiso 1 1 calc R . .
C13 C 0.5719(12) 0.0854(8) 0.7768(3) 0.0473(19) Uani 1 1 d . . .
H13 H 0.4399 0.1250 0.7753 0.057 Uiso 1 1 calc R . .
C14 C 1.0511(14) -0.2355(11) 0.8620(4) 0.068(2) Uani 1 1 d . . .
H14A H 1.0913 -0.2556 0.8232 0.102 Uiso 1 1 calc R . .
H14B H 1.0373 -0.3122 0.8838 0.102 Uiso 1 1 calc R . .
H14C H 1.1582 -0.1829 0.8807 0.102 Uiso 1 1 calc R . .
C15 C 0.6800(14) -0.2182(10) 0.8944(4) 0.069(3) Uani 1 1 d . . .
H15A H 0.6213 -0.1502 0.9162 0.103 Uiso 1 1 calc R . .
H15B H 0.7369 -0.2815 0.9207 0.103 Uiso 1 1 calc R . .
H15C H 0.5705 -0.2549 0.8693 0.103 Uiso 1 1 calc R . .
C16 C 0.1024(13) 0.6551(9) 0.0579(3) 0.0516(19) Uani 1 1 d . . .
C17 C 0.2896(14) 0.7196(8) 0.0522(3) 0.054(2) Uani 1 1 d . . .
C18 C 0.3545(12) 0.8154(8) 0.0903(4) 0.051(2) Uani 1 1 d . . .
C19 C 0.2324(14) 0.8517(8) 0.1374(3) 0.052(2) Uani 1 1 d . . .
C20 C 0.0428(13) 0.7829(8) 0.1420(3) 0.0487(19) Uani 1 1 d . . .
C21 C -0.0192(13) 0.6904(7) 0.1037(3) 0.050(2) Uani 1 1 d . . .
C22 C 0.4641(14) 0.9567(8) 0.2011(4) 0.0505(19) Uani 1 1 d . . .
H22 H 0.5587 0.8911 0.1947 0.061 Uiso 1 1 calc R . .
C23 C 0.5341(13) 1.0590(7) 0.2401(3) 0.0449(17) Uani 1 1 d . . .
C24 C 0.7389(13) 1.0586(8) 0.2651(3) 0.0497(19) Uani 1 1 d . . .
H24 H 0.8316 0.9940 0.2558 0.060 Uiso 1 1 calc R . .
C25 C 0.8081(11) 1.1514(9) 0.3034(3) 0.0490(18) Uani 1 1 d . . .
H25 H 0.9462 1.1486 0.3196 0.059 Uiso 1 1 calc R . .
C26 C 0.6723(11) 1.2504(7) 0.3183(3) 0.0426(16) Uani 1 1 d . . .
C27 C 0.4679(12) 1.2521(8) 0.2921(3) 0.0508(19) Uani 1 1 d . . .
H27 H 0.3763 1.3181 0.3003 0.061 Uiso 1 1 calc R . .
C28 C 0.3998(11) 1.1586(9) 0.2546(3) 0.0499(17) Uani 1 1 d . . .
H28 H 0.2618 1.1613 0.2383 0.060 Uiso 1 1 calc R . .
C29 C 0.9560(14) 1.3472(9) 0.3808(4) 0.061(2) Uani 1 1 d . . .
H29A H 0.9818 1.2733 0.4044 0.091 Uiso 1 1 calc R . .
H29B H 0.9763 1.4216 0.4044 0.091 Uiso 1 1 calc R . .
H29C H 1.0533 1.3486 0.3499 0.091 Uiso 1 1 calc R . .
C30 C 0.5998(17) 1.4392(9) 0.3775(5) 0.071(3) Uani 1 1 d . . .
H30A H 0.6001 1.5116 0.3523 0.106 Uiso 1 1 calc R . .
H30B H 0.6472 1.4638 0.4161 0.106 Uiso 1 1 calc R . .
H30C H 0.4583 1.4056 0.3782 0.106 Uiso 1 1 calc R . .
F1 F 0.7028(9) 0.6295(5) 0.5704(3) 0.0798(17) Uani 1 1 d . . .
F2 F 0.7980(8) 0.4612(5) 0.6534(2) 0.0667(14) Uani 1 1 d . . .
F3 F 0.0405(9) 0.4286(5) 0.5319(3) 0.0730(17) Uani 1 1 d . . .
F4 F 0.1365(7) 0.2597(5) 0.6148(2) 0.0630(12) Uani 1 1 d . . .
F5 F 0.4180(10) 0.6930(7) 0.0076(2) 0.0876(19) Uani 1 1 d . . .
F6 F 0.5372(9) 0.8766(7) 0.0812(3) 0.0802(16) Uani 1 1 d . . .
F7 F -0.2049(8) 0.6301(5) 0.1119(2) 0.0700(15) Uani 1 1 d . . .
F8 F -0.0797(7) 0.8106(5) 0.1865(2) 0.0679(14) Uani 1 1 d . . .
I1 I 0.29452(12) 0.66584(6) 0.48408(3) 0.0784(2) Uani 1 1 d . . .
I2 I 0.00697(14) 0.51270(7) 0.00050(3) 0.0815(2) Uani 1 1 d . . .
N1 N 0.5008(9) 0.2649(7) 0.6825(2) 0.0441(14) Uani 1 1 d . . .
N2 N 0.8504(11) -0.1691(7) 0.8591(3) 0.0543(18) Uani 1 1 d . . .
N3 N 0.2801(11) 0.9522(7) 0.1751(3) 0.0543(18) Uani 1 1 d . . .
N4 N 0.7401(11) 1.3444(7) 0.3563(3) 0.0575(18) 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
C1 C6 1.376(12) . ?
C1 C2 1.377(11) . ?
C1 I1 2.071(7) . ?
C2 F1 1.344(9) . ?
C2 C3 1.381(11) . ?
C3 F2 1.355(9) . ?
C3 C4 1.388(11) . ?
C4 C5 1.391(10) . ?
C4 N1 1.406(9) . ?
C5 F4 1.353(8) . ?
C5 C6 1.368(11) . ?
C6 F3 1.361(9) . ?
C7 N1 1.270(9) . ?
C7 C8 1.457(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(10) . ?
C8 C13 1.409(11) . ?
C9 C10 1.368(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(12) . ?
C10 H10 0.9300 . ?
C11 N2 1.357(10) . ?
C11 C12 1.421(12) . ?
C12 C13 1.371(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.445(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N2 1.470(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.373(11) . ?
C16 C21 1.382(11) . ?
C16 I2 2.072(9) . ?
C17 F5 1.364(9) . ?
C17 C18 1.387(11) . ?
C18 F6 1.344(9) . ?
C18 C19 1.410(12) . ?
C19 N3 1.395(11) . ?
C19 C20 1.406(12) . ?
C20 F8 1.342(9) . ?
C20 C21 1.361(11) . ?
C21 F7 1.352(9) . ?
C22 N3 1.279(10) . ?
C22 C23 1.460(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(10) . ?
C23 C28 1.400(11) . ?
C24 C25 1.374(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(11) . ?
C25 H25 0.9300 . ?
C26 N4 1.377(10) . ?
C26 C27 1.395(10) . ?
C27 C28 1.367(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.447(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N4 1.435(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C6 C1 C2 116.7(7) . . ?
C6 C1 I1 121.9(6) . . ?
C2 C1 I1 121.3(6) . . ?
F1 C2 C1 120.5(7) . . ?
F1 C2 C3 118.5(7) . . ?
C1 C2 C3 121.0(7) . . ?
F2 C3 C2 117.9(7) . . ?
F2 C3 C4 119.2(7) . . ?
C2 C3 C4 122.8(7) . . ?
C3 C4 C5 114.9(7) . . ?
C3 C4 N1 126.8(6) . . ?
C5 C4 N1 118.1(6) . . ?
F4 C5 C6 118.7(7) . . ?
F4 C5 C4 119.0(6) . . ?
C6 C5 C4 122.3(7) . . ?
F3 C6 C5 118.1(8) . . ?
F3 C6 C1 119.7(7) . . ?
C5 C6 C1 122.1(7) . . ?
N1 C7 C8 122.9(7) . . ?
N1 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C13 117.9(7) . . ?
C9 C8 C7 120.0(7) . . ?
C13 C8 C7 122.1(7) . . ?
C10 C9 C8 122.3(7) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
N2 C11 C12 121.8(8) . . ?
N2 C11 C10 122.0(7) . . ?
C12 C11 C10 116.3(7) . . ?
C13 C12 C11 122.5(7) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C8 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.6(8) . . ?
C17 C16 I2 121.6(6) . . ?
C21 C16 I2 121.8(6) . . ?
F5 C17 C16 120.7(7) . . ?
F5 C17 C18 117.2(8) . . ?
C16 C17 C18 122.1(7) . . ?
F6 C18 C17 118.8(8) . . ?
F6 C18 C19 119.3(8) . . ?
C17 C18 C19 121.8(8) . . ?
N3 C19 C20 120.3(8) . . ?
N3 C19 C18 125.1(8) . . ?
C20 C19 C18 114.4(8) . . ?
F8 C20 C21 119.4(7) . . ?
F8 C20 C19 117.8(7) . . ?
C21 C20 C19 122.8(8) . . ?
F7 C21 C20 118.2(7) . . ?
F7 C21 C16 119.5(7) . . ?
C20 C21 C16 122.3(8) . . ?
N3 C22 C23 123.7(8) . . ?
N3 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C28 117.6(7) . . ?
C24 C23 C22 120.0(7) . . ?
C28 C23 C22 122.3(7) . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N4 C26 C27 121.1(7) . . ?
N4 C26 C25 121.2(6) . . ?
C27 C26 C25 117.7(7) . . ?
C28 C27 C26 121.2(7) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 121.2(7) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 N1 C4 119.1(7) . . ?
C11 N2 C14 121.1(7) . . ?
C11 N2 C15 120.9(7) . . ?
C14 N2 C15 117.6(7) . . ?
C22 N3 C19 118.8(7) . . ?
C26 N4 C30 122.8(7) . . ?
C26 N4 C29 121.2(7) . . ?
C30 N4 C29 115.9(7) . . ?

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
C6 C1 C2 F1 -178.1(7) . . . . ?
I1 C1 C2 F1 -0.6(11) . . . . ?
C6 C1 C2 C3 2.5(12) . . . . ?
I1 C1 C2 C3 -180.0(6) . . . . ?
F1 C2 C3 F2 1.4(12) . . . . ?
C1 C2 C3 F2 -179.2(8) . . . . ?
F1 C2 C3 C4 179.3(8) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
F2 C3 C4 C5 178.4(7) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
F2 C3 C4 N1 3.5(12) . . . . ?
C2 C3 C4 N1 -174.5(8) . . . . ?
C3 C4 C5 F4 179.9(7) . . . . ?
N1 C4 C5 F4 -4.7(10) . . . . ?
C3 C4 C5 C6 -1.0(11) . . . . ?
N1 C4 C5 C6 174.3(7) . . . . ?
F4 C5 C6 F3 -2.2(12) . . . . ?
C4 C5 C6 F3 178.7(8) . . . . ?
F4 C5 C6 C1 -178.4(7) . . . . ?
C4 C5 C6 C1 2.5(13) . . . . ?
C2 C1 C6 F3 -179.3(8) . . . . ?
I1 C1 C6 F3 3.2(11) . . . . ?
C2 C1 C6 C5 -3.2(12) . . . . ?
I1 C1 C6 C5 179.3(6) . . . . ?
N1 C7 C8 C9 173.6(7) . . . . ?
N1 C7 C8 C13 -4.2(11) . . . . ?
C13 C8 C9 C10 1.4(11) . . . . ?
C7 C8 C9 C10 -176.6(7) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C9 C10 C11 N2 177.6(7) . . . . ?
C9 C10 C11 C12 -3.1(12) . . . . ?
N2 C11 C12 C13 -176.9(7) . . . . ?
C10 C11 C12 C13 3.8(11) . . . . ?
C11 C12 C13 C8 -2.0(11) . . . . ?
C9 C8 C13 C12 -0.7(11) . . . . ?
C7 C8 C13 C12 177.2(6) . . . . ?
C21 C16 C17 F5 -178.6(7) . . . . ?
I2 C16 C17 F5 1.0(11) . . . . ?
C21 C16 C17 C18 0.1(12) . . . . ?
I2 C16 C17 C18 179.7(6) . . . . ?
F5 C17 C18 F6 0.3(11) . . . . ?
C16 C17 C18 F6 -178.4(8) . . . . ?
F5 C17 C18 C19 179.1(7) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
F6 C18 C19 N3 3.2(12) . . . . ?
C17 C18 C19 N3 -175.6(7) . . . . ?
F6 C18 C19 C20 178.8(7) . . . . ?
C17 C18 C19 C20 0.1(11) . . . . ?
N3 C19 C20 F8 -5.4(11) . . . . ?
C18 C19 C20 F8 178.7(7) . . . . ?
N3 C19 C20 C21 174.9(7) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
F8 C20 C21 F7 0.5(11) . . . . ?
C19 C20 C21 F7 -179.8(7) . . . . ?
F8 C20 C21 C16 -178.2(7) . . . . ?
C19 C20 C21 C16 1.5(12) . . . . ?
C17 C16 C21 F7 -179.7(7) . . . . ?
I2 C16 C21 F7 0.7(10) . . . . ?
C17 C16 C21 C20 -1.0(12) . . . . ?
I2 C16 C21 C20 179.4(6) . . . . ?
N3 C22 C23 C24 -177.9(9) . . . . ?
N3 C22 C23 C28 3.1(13) . . . . ?
C28 C23 C24 C25 0.9(12) . . . . ?
C22 C23 C24 C25 -178.1(7) . . . . ?
C23 C24 C25 C26 -0.2(13) . . . . ?
C24 C25 C26 N4 -179.6(8) . . . . ?
C24 C25 C26 C27 -1.2(12) . . . . ?
N4 C26 C27 C28 -179.6(8) . . . . ?
C25 C26 C27 C28 1.9(12) . . . . ?
C26 C27 C28 C23 -1.3(12) . . . . ?
C24 C23 C28 C27 -0.2(12) . . . . ?
C22 C23 C28 C27 178.8(8) . . . . ?
C8 C7 N1 C4 -178.7(6) . . . . ?
C3 C4 N1 C7 -43.3(11) . . . . ?
C5 C4 N1 C7 141.9(7) . . . . ?
C12 C11 N2 C14 -179.7(8) . . . . ?
C10 C11 N2 C14 -0.5(12) . . . . ?
C12 C11 N2 C15 7.7(12) . . . . ?
C10 C11 N2 C15 -173.0(8) . . . . ?
C23 C22 N3 C19 178.2(8) . . . . ?
C20 C19 N3 C22 130.8(9) . . . . ?
C18 C19 N3 C22 -53.8(12) . . . . ?
C27 C26 N4 C30 8.6(13) . . . . ?
C25 C26 N4 C30 -173.0(9) . . . . ?
C27 C26 N4 C29 -176.1(8) . . . . ?
C25 C26 N4 C29 2.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.109
