# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_korol_P21c
_database_code_depnum_ccdc_archive 'CCDC 1439085'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_date             2015-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)

Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2013). in preparation.

Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety         'C37 H11 F15 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H15 Cl4 F15 N4'
_chemical_formula_weight         966.37
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.5184(9)
_cell_length_b                   13.4639(8)
_cell_length_c                   21.0031(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.412(7)
_cell_angle_gamma                90
_cell_volume                     3667.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      67.9951
_cell_measurement_theta_min      2.1911
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74832
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.0(1)
_exptl_crystal_density_diffrn    1.7503
_exptl_crystal_F_000             1923.8564
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1531
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18029
_diffrn_reflns_theta_full        25.3240
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.57
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -37.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  179.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   50.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -104.0000 -168.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00  -41.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  179.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -79.00  -38.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  179.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -80.00  -33.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  179.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega -155.00  -18.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000  -90.0000 137

#__ type_ start__ end____ width___ exp.time_
  7 omega  125.00  152.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       59.5000  125.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  -22.00    4.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       59.5000  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   77.00  144.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       59.5000  125.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   89.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       59.5000  -77.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega  -66.00  -35.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      -93.0000   25.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 12 omega  -66.00  -18.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      -93.0000   25.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  145.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  179.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
 14 omega  125.00  160.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -25.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega  143.00  171.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  111.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   99.00  125.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega  148.00  174.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  111.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   55.00   81.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -50.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   80.00  107.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega  109.00  136.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  179.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   44.00   92.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  179.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   63.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -50.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega  124.00  156.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -25.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00   91.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -104.0000   11.0000 50

#__ type_ start__ end____ width___ exp.time_
 25 omega   29.00   61.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -50.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega  146.00  177.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -25.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 27 omega  124.00  169.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -25.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 28 omega   98.00  158.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -90.0000 -128.0000 60

#__ type_ start__ end____ width___ exp.time_
 29 omega   21.00   46.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -90.0000 -128.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0835313000
_diffrn_orient_matrix_UB_12      -0.0515647000
_diffrn_orient_matrix_UB_13      0.0555247000
_diffrn_orient_matrix_UB_21      0.0617016000
_diffrn_orient_matrix_UB_22      0.0977271000
_diffrn_orient_matrix_UB_23      0.0139014000
_diffrn_orient_matrix_UB_31      -0.0577112000
_diffrn_orient_matrix_UB_32      0.0295627000
_diffrn_orient_matrix_UB_33      0.0507355000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3114
_reflns_number_total             6687
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.6357
_refine_diff_density_min         -1.4112
_refine_diff_density_rms         0.1939
_refine_ls_d_res_high            0.8308
_refine_ls_d_res_low             12.9676
_refine_ls_goodness_of_fit_ref   0.8832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     603
_refine_ls_number_reflns         6687
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      0.8776
_refine_ls_shift/su_max          0.0813
_refine_ls_shift/su_mean         0.0175
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0918P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1915
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C38-Cl1 = C38-Cl2 = C38"-Cl1" = C38"-Cl2"
 1.77 with sigma of 0.001
 Cl1-Cl2 = Cl1"-Cl2"
 2.93 with sigma of 0.001
 C39-Cl3 = C39-Cl4 = C39'-Cl3 = C39'-Cl4'
 1.77 with sigma of 0.001
 Cl3-Cl4 = Cl3-Cl4'
 2.93 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C38" \\sim Cl1" \\sim Cl2": within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C39' \\sim Cl4': within 1.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C38) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C38") \\sim Ueq, Uanis(Cl1") \\sim Ueq, Uanis(Cl2") \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.1
Uanis(C39') \\sim Ueq, Uanis(Cl4') \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Fixed Sof: H1(0.75) H2(0.25) C38(0.92) H38a(0.92) H38b(0.92) Cl1(0.92)
 Cl2(0.92) C38"(0.08) H38c(0.08) H38d(0.08) Cl1"(0.08) Cl2"(0.08) C39(0.97)
 H39a(0.97) H39b(0.97) Cl4(0.97) C39'(0.03) H39c(0.03) H39d(0.03) Cl4'(0.03)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C38"(H38c,H38d), C39(H39a,H39b), C39'(H39c,H39d)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C2(H2a), C3(H3a), C7(H7), C8(H8), C12(H12),
 C13(H13), C17(H17), C18(H18)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
N1 N 0.8677(3) 0.3047(3) 0.0924(2) 0.0205(11) Uani 1.000000 . . .
H1 H 0.8790(3) 0.3542(3) 0.1194(2) 0.0246(13) Uiso 0.750000 R . .
N2 N 0.7971(3) 0.4076(3) 0.1744(2) 0.0207(11) Uani 1.000000 . . .
H2 H 0.8508(3) 0.4066(3) 0.1601(2) 0.0248(13) Uiso 0.250000 R . .
N3 N 0.9765(3) 0.5380(3) 0.1916(2) 0.0204(11) Uani 1.000000 . . .
H3 H 0.9440(3) 0.4958(3) 0.1623(2) 0.0244(13) Uiso 1.000000 R . .
N4 N 1.0381(3) 0.4062(4) 0.1108(2) 0.0222(11) Uani 1.000000 . . .
H4 H 1.0129(3) 0.4025(4) 0.1440(2) 0.0266(13) Uiso 1.000000 R . .
C1 C 0.9308(4) 0.2759(4) 0.0546(3) 0.0228(13) Uani 1.000000 . . .
C2 C 0.8877(4) 0.1899(4) 0.0209(3) 0.0245(13) Uani 1.000000 . . .
H2a H 0.9154(4) 0.1529(4) -0.0073(3) 0.0294(16) Uiso 1.000000 R . .
C3 C 0.7981(4) 0.1690(4) 0.0361(3) 0.0225(13) Uani 1.000000 . . .
H3a H 0.7543(4) 0.1158(4) 0.0200(3) 0.0270(16) Uiso 1.000000 R . .
C4 C 0.7839(4) 0.2428(4) 0.0807(3) 0.0192(12) Uani 1.000000 . . .
C5 C 0.7065(4) 0.2652(4) 0.1116(3) 0.0210(13) Uani 1.000000 . . .
C6 C 0.7131(4) 0.3445(4) 0.1553(3) 0.0186(12) Uani 1.000000 . . .
C7 C 0.6383(4) 0.3740(4) 0.1886(3) 0.0217(13) Uani 1.000000 . . .
H7 H 0.5735(4) 0.3460(4) 0.1830(3) 0.0261(15) Uiso 1.000000 R . .
C8 C 0.6792(4) 0.4493(4) 0.2293(3) 0.0205(13) Uani 1.000000 . . .
H8 H 0.6487(4) 0.4813(4) 0.2582(3) 0.0247(15) Uiso 1.000000 R . .
C9 C 0.7790(4) 0.4722(4) 0.2206(3) 0.0191(12) Uani 1.000000 . . .
C10 C 0.8491(4) 0.5444(4) 0.2545(3) 0.0188(12) Uani 1.000000 . . .
C11 C 0.9425(4) 0.5719(4) 0.2445(3) 0.0187(12) Uani 1.000000 . . .
C12 C 1.0193(4) 0.6387(4) 0.2801(3) 0.0226(13) Uani 1.000000 . . .
H12 H 1.0182(4) 0.6729(4) 0.3184(3) 0.0272(16) Uiso 1.000000 R . .
C13 C 1.0960(4) 0.6446(4) 0.2488(3) 0.0209(13) Uani 1.000000 . . .
H13 H 1.1550(4) 0.6837(4) 0.2623(3) 0.0251(15) Uiso 1.000000 R . .
C14 C 1.0701(4) 0.5817(4) 0.1927(3) 0.0210(13) Uani 1.000000 . . .
C15 C 1.1271(4) 0.5596(4) 0.1476(3) 0.0190(12) Uani 1.000000 . . .
C16 C 1.1043(4) 0.4788(4) 0.1034(3) 0.0183(12) Uani 1.000000 . . .
C17 C 1.1302(4) 0.4541(4) 0.0446(3) 0.0233(13) Uani 1.000000 . . .
H17 H 1.1756(4) 0.4890(4) 0.0269(3) 0.0280(16) Uiso 1.000000 R . .
C18 C 1.0766(4) 0.3693(4) 0.0179(3) 0.0231(13) Uani 1.000000 . . .
H18 H 1.0796(4) 0.3372(4) -0.0207(3) 0.0277(16) Uiso 1.000000 R . .
C19 C 1.0166(4) 0.3402(4) 0.0596(3) 0.0211(13) Uani 1.000000 . . .
C20 C 0.6129(4) 0.2012(4) 0.0946(3) 0.0165(12) Uani 1.000000 . . .
C21 C 0.5856(4) 0.1434(4) 0.1410(3) 0.0219(13) Uani 1.000000 . . .
C22 C 0.5021(5) 0.0793(4) 0.1252(3) 0.0269(14) Uani 1.000000 . . .
C23 C 0.4430(4) 0.0736(5) 0.0603(3) 0.0268(14) Uani 1.000000 . . .
C24 C 0.4676(4) 0.1301(5) 0.0127(3) 0.0278(15) Uani 1.000000 . . .
C25 C 0.5516(4) 0.1925(4) 0.0305(3) 0.0222(13) Uani 1.000000 . . .
C26 C 0.8213(4) 0.5968(4) 0.3110(3) 0.0213(13) Uani 1.000000 . . .
C27 C 0.7447(4) 0.6665(4) 0.2997(3) 0.0234(13) Uani 1.000000 . . .
C28 C 0.7147(5) 0.7092(4) 0.3515(4) 0.0315(16) Uani 1.000000 . . .
C29 C 0.7627(5) 0.6818(5) 0.4156(3) 0.0328(16) Uani 1.000000 . . .
C30 C 0.8396(5) 0.6128(5) 0.4289(3) 0.0302(15) Uani 1.000000 . . .
C31 C 0.8684(4) 0.5708(4) 0.3765(3) 0.0226(13) Uani 1.000000 . . .
C32 C 1.2151(4) 0.6255(4) 0.1466(3) 0.0173(12) Uani 1.000000 . . .
C33 C 1.2039(4) 0.7270(5) 0.1381(3) 0.0222(13) Uani 1.000000 . . .
C34 C 1.2850(5) 0.7888(4) 0.1371(3) 0.0232(13) Uani 1.000000 . . .
C35 C 1.3807(4) 0.7496(5) 0.1473(3) 0.0260(14) Uani 1.000000 . . .
C36 C 1.3969(4) 0.6497(5) 0.1563(3) 0.0249(14) Uani 1.000000 . . .
C37 C 1.3149(4) 0.5886(4) 0.1561(3) 0.0192(13) Uani 1.000000 . . .
F1 F 0.6422(3) 0.1474(3) 0.20549(16) 0.0290(8) Uani 1.000000 . . .
F2 F 0.4786(3) 0.0256(3) 0.17255(19) 0.0368(10) Uani 1.000000 . . .
F3 F 0.3626(3) 0.0106(3) 0.04331(19) 0.0371(10) Uani 1.000000 . . .
F4 F 0.4089(3) 0.1237(3) -0.05041(17) 0.0396(10) Uani 1.000000 . . .
F5 F 0.5694(2) 0.2508(3) -0.01764(15) 0.0297(8) Uani 1.000000 . . .
F6 F 0.6946(3) 0.6936(3) 0.23740(18) 0.0334(9) Uani 1.000000 . . .
F7 F 0.6369(3) 0.7764(3) 0.3381(2) 0.0461(11) Uani 1.000000 . . .
F8 F 0.7327(3) 0.7212(3) 0.46584(19) 0.0462(11) Uani 1.000000 . . .
F9 F 0.8849(3) 0.5839(3) 0.49128(17) 0.0435(11) Uani 1.000000 . . .
F10 F 0.9423(3) 0.5007(3) 0.39121(16) 0.0319(9) Uani 1.000000 . . .
F11 F 1.1094(2) 0.7692(2) 0.12683(16) 0.0267(8) Uani 1.000000 . . .
F12 F 1.2683(3) 0.8863(2) 0.12540(17) 0.0315(9) Uani 1.000000 . . .
F13 F 1.4617(3) 0.8097(3) 0.14976(17) 0.0342(9) Uani 1.000000 . . .
F14 F 1.4906(2) 0.6110(3) 0.16618(18) 0.0329(9) Uani 1.000000 . . .
F15 F 1.3330(2) 0.4917(2) 0.16680(17) 0.0275(8) Uani 1.000000 . . .
C38 C 0.8231(4) 0.9111(6) 0.1490(2) 0.071(3) Uani 0.920000 D U 1
H38a H 0.8505(4) 0.9748(6) 0.1406(2) 0.085(4) Uiso 0.920000 R . 1
H38b H 0.7872(4) 0.8818(6) 0.1066(2) 0.085(4) Uiso 0.920000 R . 1
Cl1 Cl 0.92596(15) 0.83256(18) 0.19072(15) 0.0777(9) Uani 0.920000 D U 1
Cl2 Cl 0.73491(14) 0.92964(18) 0.19622(12) 0.0582(6) Uani 0.920000 D U 1
C38" C 0.827(4) 0.893(3) 0.1825(9) 0.084(11) Uani 0.080000 D U 2
H38c H 0.852(4) 0.959(3) 0.1789(9) 0.100(13) Uiso 0.080000 R . 2
H38d H 0.754(4) 0.897(3) 0.1786(9) 0.100(13) Uiso 0.080000 R . 2
Cl1" Cl 0.845(3) 0.819(3) 0.1167(7) 0.129(11) Uani 0.080000 D U 2
Cl2" Cl 0.8922(18) 0.8423(17) 0.2610(7) 0.053(6) Uani 0.080000 D U 2
Cl3 Cl 0.74630(13) 0.64233(14) 0.08972(7) 0.0468(5) Uani 1.000000 D . .
C39 C 0.6328(4) 0.5715(5) 0.05770(9) 0.053(2) Uani 0.970000 D . 4
H39a H 0.6447(4) 0.5041(5) 0.07439(9) 0.064(3) Uiso 0.970000 R . 4
H39b H 0.5776(4) 0.5995(5) 0.07309(9) 0.064(3) Uiso 0.970000 R . 4
Cl4 Cl 0.59480(13) 0.56918(16) -0.03012(8) 0.0487(5) Uani 0.970000 D . 4
C39' C 0.633(2) 0.6127(18) 0.026(2) 0.06(2) Uani 0.030000 D U 5
H39c H 0.573(2) 0.6234(18) 0.042(2) 0.07(2) Uiso 0.030000 R . 5
H39d H 0.627(2) 0.6566(18) -0.011(2) 0.07(2) Uiso 0.030000 R . 5
Cl4' Cl 0.634(3) 0.4880(17) -0.0004(15) 0.056(16) Uani 0.030000 D U 5


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
N1 H1 0.8600 . ?
N1 C1 1.376(7) . ?
N1 C4 1.371(7) . ?
N2 H2 0.8600 . ?
N2 C6 1.385(7) . ?
N2 C9 1.375(7) . ?
N3 H3 0.8600 . ?
N3 C11 1.394(7) . ?
N3 C14 1.391(7) . ?
N4 H4 0.8600 . ?
N4 C16 1.364(7) . ?
N4 C19 1.363(7) . ?
C1 C2 1.396(8) . ?
C1 C19 1.427(8) . ?
C2 H2a 0.9300 . ?
C2 C3 1.366(7) . ?
C3 H3a 0.9300 . ?
C3 C4 1.416(8) . ?
C4 C5 1.411(8) . ?
C5 C6 1.394(8) . ?
C5 C20 1.488(7) . ?
C6 C7 1.439(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.445(7) . ?
C9 C10 1.403(7) . ?
C10 C11 1.387(7) . ?
C10 C26 1.517(7) . ?
C11 C12 1.417(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.412(8) . ?
C14 C15 1.410(7) . ?
C15 C16 1.407(8) . ?
C15 C32 1.490(7) . ?
C16 C17 1.414(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(7) . ?
C20 C21 1.378(7) . ?
C20 C25 1.372(8) . ?
C21 C22 1.385(8) . ?
C21 F1 1.355(6) . ?
C22 C23 1.374(8) . ?
C22 F2 1.339(6) . ?
C23 C24 1.369(8) . ?
C23 F3 1.345(6) . ?
C24 C25 1.376(8) . ?
C24 F4 1.342(6) . ?
C25 F5 1.354(6) . ?
C26 C27 1.367(8) . ?
C26 C31 1.388(8) . ?
C27 C28 1.389(8) . ?
C27 F6 1.342(7) . ?
C28 C29 1.369(9) . ?
C28 F7 1.356(7) . ?
C29 C30 1.362(9) . ?
C29 F8 1.342(6) . ?
C30 C31 1.388(8) . ?
C30 F9 1.338(7) . ?
C31 F10 1.345(7) . ?
C32 C33 1.381(8) . ?
C32 C37 1.398(7) . ?
C33 C34 1.382(8) . ?
C33 F11 1.356(6) . ?
C34 C35 1.357(8) . ?
C34 F12 1.342(7) . ?
C35 C36 1.368(9) . ?
C35 F13 1.350(6) . ?
C36 C37 1.379(8) . ?
C36 F14 1.331(6) . ?
C37 F15 1.334(6) . ?
C38 H38a 0.9700 . ?
C38 H38b 0.9700 . ?
C38 Cl1 1.7695(10) . ?
C38 Cl2 1.7699(10) . ?
C38" H38c 0.9700 . ?
C38" H38d 0.9700 . ?
C38" Cl1" 1.772(3) . ?
C38" Cl2" 1.7704(13) . ?
Cl3 C39 1.7696(10) . ?
Cl3 C39' 1.7700(10) . ?
C39 H39a 0.9700 . ?
C39 H39b 0.9700 . ?
C39 Cl4 1.7696(10) . ?
C39' H39c 0.9700 . ?
C39' H39d 0.9700 . ?
C39' Cl4' 1.7700(10) . ?

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
C1 N1 H1 125.1(3) . . ?
C4 N1 H1 125.1(3) . . ?
C4 N1 C1 109.9(5) . . ?
C6 N2 H2 126.3(3) . . ?
C9 N2 H2 126.3(3) . . ?
C9 N2 C6 107.3(4) . . ?
C11 N3 H3 124.7(3) . . ?
C14 N3 H3 124.7(3) . . ?
C14 N3 C11 110.6(5) . . ?
C16 N4 H4 123.9(3) . . ?
C19 N4 H4 123.9(3) . . ?
C19 N4 C16 112.2(5) . . ?
C2 C1 N1 106.8(5) . . ?
C19 C1 N1 114.2(5) . . ?
C19 C1 C2 139.0(5) . . ?
H2a C2 C1 125.6(3) . . ?
C3 C2 C1 108.9(5) . . ?
C3 C2 H2a 125.6(3) . . ?
H3a C3 C2 126.1(3) . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 H3a 126.1(3) . . ?
C3 C4 N1 106.6(5) . . ?
C5 C4 N1 118.0(5) . . ?
C5 C4 C3 135.3(5) . . ?
C6 C5 C4 123.3(5) . . ?
C20 C5 C4 117.2(5) . . ?
C20 C5 C6 119.6(5) . . ?
C5 C6 N2 123.8(5) . . ?
C7 C6 N2 108.7(5) . . ?
C7 C6 C5 127.5(5) . . ?
H7 C7 C6 126.3(3) . . ?
C8 C7 C6 107.4(5) . . ?
C8 C7 H7 126.3(3) . . ?
H8 C8 C7 125.9(3) . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 H8 125.9(3) . . ?
C8 C9 N2 108.3(5) . . ?
C10 C9 N2 124.5(5) . . ?
C10 C9 C8 127.2(5) . . ?
C11 C10 C9 128.4(5) . . ?
C26 C10 C9 116.0(5) . . ?
C26 C10 C11 115.6(5) . . ?
C10 C11 N3 123.5(5) . . ?
C12 C11 N3 105.8(5) . . ?
C12 C11 C10 130.6(5) . . ?
H12 C12 C11 125.6(3) . . ?
C13 C12 C11 108.8(5) . . ?
C13 C12 H12 125.6(3) . . ?
H13 C13 C12 125.6(3) . . ?
C14 C13 C12 108.7(5) . . ?
C14 C13 H13 125.6(3) . . ?
C13 C14 N3 106.1(5) . . ?
C15 C14 N3 124.5(5) . . ?
C15 C14 C13 129.3(5) . . ?
C16 C15 C14 123.2(5) . . ?
C32 C15 C14 118.3(5) . . ?
C32 C15 C16 118.5(5) . . ?
C15 C16 N4 120.4(5) . . ?
C17 C16 N4 105.3(5) . . ?
C17 C16 C15 134.1(5) . . ?
H17 C17 C16 125.7(3) . . ?
C18 C17 C16 108.5(5) . . ?
C18 C17 H17 125.7(3) . . ?
H18 C18 C17 126.1(3) . . ?
C19 C18 C17 107.8(5) . . ?
C19 C18 H18 126.1(3) . . ?
C1 C19 N4 116.2(5) . . ?
C18 C19 N4 106.1(5) . . ?
C18 C19 C1 136.3(6) . . ?
C21 C20 C5 122.4(5) . . ?
C25 C20 C5 121.5(5) . . ?
C25 C20 C21 115.9(5) . . ?
C22 C21 C20 123.0(6) . . ?
F1 C21 C20 119.8(5) . . ?
F1 C21 C22 117.1(5) . . ?
C23 C22 C21 118.7(6) . . ?
F2 C22 C21 120.4(6) . . ?
F2 C22 C23 120.9(5) . . ?
C24 C23 C22 120.0(5) . . ?
F3 C23 C22 119.9(6) . . ?
F3 C23 C24 120.2(6) . . ?
C25 C24 C23 119.6(6) . . ?
F4 C24 C23 119.2(6) . . ?
F4 C24 C25 121.3(6) . . ?
C24 C25 C20 122.9(6) . . ?
F5 C25 C20 119.8(5) . . ?
F5 C25 C24 117.3(5) . . ?
C27 C26 C10 121.8(5) . . ?
C31 C26 C10 120.8(5) . . ?
C31 C26 C27 117.3(5) . . ?
C28 C27 C26 121.4(6) . . ?
F6 C27 C26 120.3(5) . . ?
F6 C27 C28 118.3(5) . . ?
C29 C28 C27 119.8(6) . . ?
F7 C28 C27 119.6(6) . . ?
F7 C28 C29 120.6(6) . . ?
C30 C29 C28 120.5(6) . . ?
F8 C29 C28 120.1(6) . . ?
F8 C29 C30 119.4(6) . . ?
C31 C30 C29 119.0(6) . . ?
F9 C30 C29 120.7(6) . . ?
F9 C30 C31 120.2(6) . . ?
C30 C31 C26 122.0(6) . . ?
F10 C31 C26 120.5(5) . . ?
F10 C31 C30 117.5(6) . . ?
C33 C32 C15 122.1(5) . . ?
C37 C32 C15 121.9(5) . . ?
C37 C32 C33 115.9(5) . . ?
C34 C33 C32 122.7(5) . . ?
F11 C33 C32 120.1(5) . . ?
F11 C33 C34 117.2(5) . . ?
C35 C34 C33 119.2(6) . . ?
F12 C34 C33 119.9(6) . . ?
F12 C34 C35 120.8(5) . . ?
C36 C35 C34 120.8(5) . . ?
F13 C35 C34 120.0(6) . . ?
F13 C35 C36 119.2(6) . . ?
C37 C36 C35 119.3(5) . . ?
F14 C36 C35 121.0(5) . . ?
F14 C36 C37 119.7(6) . . ?
C36 C37 C32 122.0(5) . . ?
F15 C37 C32 119.7(5) . . ?
F15 C37 C36 118.3(5) . . ?
H38b C38 H38a 108.0 . . ?
Cl1 C38 H38a 109.3(3) . . ?
Cl1 C38 H38b 109.3(3) . . ?
Cl2 C38 H38a 109.3(3) . . ?
Cl2 C38 H38b 109.3(3) . . ?
Cl2 C38 Cl1 111.51(9) . . ?
H38d C38" H38c 107.9 . . ?
Cl1" C38" H38c 109(2) . . ?
Cl1" C38" H38d 109(2) . . ?
Cl2" C38" H38c 109(2) . . ?
Cl2" C38" H38d 109(2) . . ?
Cl2" C38" Cl1" 111.68(19) . . ?
H39b C39 H39a 107.9 . . ?
Cl4 C39 H39a 109.3(3) . . ?
Cl4 C39 H39b 109.3(2) . . ?
H39d C39' H39c 107.94126446(4) . . ?
Cl4' C39' H39c 109(2) . . ?
Cl4' C39' H39d 109(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C38 Cl1 1 1.7700 0.0010 0.0005
C38 Cl2 1 1.7700 0.0010 0.0001
Cl1 Cl2 1 2.9300 0.0010 0.0042
C38" Cl1" 1 1.7700 0.0010 -0.0019
C38" Cl2" 1 1.7700 0.0010 -0.0004
Cl1" Cl2" 1 2.9300 0.0010 -0.0012
Cl3 Cl4 1 2.9300 0.0010 -0.0004
Cl3 Cl4' 1 2.9300 0.0010 -0.0000
C39 Cl3 1 1.7700 0.0010 0.0004
C39 Cl4 1 1.7700 0.0010 0.0004
C39' Cl3 1 1.7700 0.0010 -0.0000
C39' Cl4' 1 1.7700 0.0010 -0.0000

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C38 0.0500
Cl1 0.1000
Cl2 0.1000
C38" 0.0500
Cl1" 0.1000
Cl2" 0.1000
C39' 0.0500
Cl4' 0.1000

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C38" Cl1" 0.0200
C38" Cl2" 0.0200
C39' Cl4' 0.0200

####################################################################### 
# 
# 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_korol_P212121
_database_code_depnum_ccdc_archive 'CCDC 1439086'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_cell_length_a                   7.2006(1)
_cell_length_b                   16.7077(1)
_cell_length_c                   30.1005(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3621.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    20686
_cell_measurement_theta_min      3.9510
_cell_measurement_theta_max      74.8380
_cell_oxdiff_length_a            7.19513(15)
_cell_oxdiff_length_b            16.7188(3)
_cell_oxdiff_length_c            30.1009(6)
_cell_oxdiff_angle_alpha         90.0184(16)
_cell_oxdiff_angle_beta          89.9710(16)
_cell_oxdiff_angle_gamma         90.0236(17)
_cell_oxdiff_volume              3620.97(13)
_cell_oxdiff_measurement_reflns_used 20686
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.7960
_exptl_crystal_size_mid          0.2002
_exptl_crystal_size_min          0.0950
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920.0
_exptl_crystal_F_000'            1933.3
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -2 -19 0.0971 -0.0006 -1.9890 -18.9991 -0.8003 -0.5775 -0.0716
0 -10 -8 0.0841 -0.0053 -9.9968 -8.0083 0.0207 -1.0076 -0.0318
0 10 -9 0.0475 0.0058 10.0070 -8.9892 -0.8066 0.6403 -0.0320
0 -10 9 0.0475 -0.0058 -10.0070 8.9892 0.8066 -0.6403 0.0320
-4 -3 4 0.2928 -4.0022 -2.9904 4.0024 0.2468 -0.1920 0.8688
-4 -3 -6 0.2712 -4.0019 -2.9844 -5.9961 -0.2155 -0.4081 0.8313
-4 2 6 0.3061 -3.9995 2.0092 6.0069 0.1440 0.2686 0.8771
0 1 19 0.0898 0.0000 0.9888 18.9982 0.8394 0.4941 0.0714
0 10 8 0.0767 0.0053 9.9968 8.0083 -0.0207 1.0076 0.0318
5 1 0 0.4686 5.0011 0.9845 -0.0064 0.0300 0.1185 -1.0677
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, TitanS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            TitanS2
_diffrn_detector_area_resol_mean 4.1685
_diffrn_reflns_number            24512
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.9532
_diffrn_reflns_theta_max         75.1007
_diffrn_measured_fraction_theta_max 0.9767
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_orient_matrix_UB_11      0.0137616000
_diffrn_orient_matrix_UB_12      -0.0390989000
_diffrn_orient_matrix_UB_13      0.0462179000
_diffrn_orient_matrix_UB_21      0.0072943000
_diffrn_orient_matrix_UB_22      0.0834382000
_diffrn_orient_matrix_UB_23      0.0216626000
_diffrn_orient_matrix_UB_31      -0.2135444000
_diffrn_orient_matrix_UB_32      0.0002924000
_diffrn_orient_matrix_UB_33      0.0037444000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.7274   37.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.7274   57.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega -125.00  -79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.7274  -99.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -30.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -94.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   80.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   30.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega   24.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -94.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  125.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -30.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090  -45.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega -113.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.7274  -57.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega -113.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.7274  -57.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega -113.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.7274  -57.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7090   45.0000 -120.0000 28

;
_diffrn_measurement_method       'ω scans'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C39H15N4F15Cl4

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            korol
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H11 F15 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H15 Cl4 F15 N4'
_chemical_formula_weight         966.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_reflns_number_total             7275
_reflns_number_gt                7215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0352P)²+1.2356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.007(7)
_refine_ls_number_reflns         7275
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Cl1 Cl -0.20604(6) 0.43587(3) 0.080619(14) 0.02739(9) Uani 1 1 d . . .
Cl2 Cl -0.24749(6) 0.33014(2) 0.157249(13) 0.02480(9) Uani 1 1 d . . .
C64 C -0.2255(3) 0.42963(10) 0.13938(6) 0.0218(3) Uani 1 1 d . . .
H64A H -0.1163 0.4533 0.1529 0.026 Uiso 1 1 calc R . .
H64B H -0.3330 0.4599 0.1490 0.026 Uiso 1 1 calc R . .
Cl3 Cl -0.13534(9) 0.72359(3) 0.072682(19) 0.04473(13) Uani 1 1 d . . .
Cl4 Cl -0.10261(8) 0.68528(3) -0.021526(18) 0.03770(12) Uani 1 1 d . . .
C30 C -0.1613(3) 0.64889(12) 0.03164(8) 0.0352(5) Uani 1 1 d . . .
H30A H -0.0823 0.6037 0.0389 0.042 Uiso 1 1 calc R . .
H30B H -0.2890 0.6303 0.0314 0.042 Uiso 1 1 calc R . .
F5 F 0.65551(16) 0.73422(7) 0.18964(4) 0.0312(2) Uani 1 1 d . . .
F6 F 0.53930(13) 0.18594(6) 0.18132(3) 0.01887(19) Uani 1 1 d . . .
F7 F 0.59096(13) 0.54924(6) -0.05076(3) 0.02012(19) Uani 1 1 d . . .
F8 F -0.00583(13) 0.57963(6) 0.18038(3) 0.0202(2) Uani 1 1 d . . .
F9 F 0.28922(15) -0.03041(6) 0.25980(3) 0.0243(2) Uani 1 1 d . . .
F10 F -0.02111(14) 0.51200(6) -0.10492(4) 0.0232(2) Uani 1 1 d . . .
F11 F -0.05324(15) 0.00362(6) 0.22659(4) 0.0238(2) Uani 1 1 d . . .
F12 F 0.58499(14) 0.06140(6) 0.23569(3) 0.0220(2) Uani 1 1 d . . .
F13 F -0.10004(13) 0.12532(6) 0.16998(3) 0.0211(2) Uani 1 1 d . . .
F14 F 0.02897(15) 0.70898(6) 0.23231(3) 0.0234(2) Uani 1 1 d . . .
F15 F 0.07048(17) 0.58998(6) -0.17949(3) 0.0289(2) Uani 1 1 d . . .
C16 C 0.3408(3) 0.72446(10) 0.21059(6) 0.0201(3) Uani 1 1 d . . .
F17 F 0.35772(17) 0.78941(6) 0.23601(4) 0.0288(2) Uani 1 1 d . . .
C18 C 0.1442(2) 0.20428(9) 0.09691(5) 0.0128(3) Uani 1 1 d . . .
C19 C 0.0853(2) 0.22735(9) 0.02417(5) 0.0131(3) Uani 1 1 d . . .
C20 C 0.1588(2) 0.13098(9) 0.07386(5) 0.0142(3) Uani 1 1 d . . .
H20 H 0.1881 0.0817 0.0864 0.017 Uiso 1 1 calc R . .
F21 F 0.62425(14) 0.60328(6) 0.13859(4) 0.0238(2) Uani 1 1 d . . .
F22 F 0.42106(17) 0.65001(6) -0.18987(4) 0.0296(2) Uani 1 1 d . . .
C23 C 0.1597(2) 0.61638(9) 0.18180(5) 0.0153(3) Uani 1 1 d . . .
N24 N 0.09371(18) 0.26080(7) 0.06604(4) 0.0123(2) Uani 1 1 d . . .
H24 H 0.0706 0.3102 0.0720 0.015 Uiso 1 1 calc R . .
C25 C 0.2661(2) 0.03066(9) 0.23190(5) 0.0169(3) Uani 1 1 d . . .
C26 C 0.2867(2) 0.53131(9) 0.08078(5) 0.0138(3) Uani 1 1 d . . .
C27 C 0.2298(2) 0.30569(9) 0.15321(5) 0.0126(3) Uani 1 1 d . . .
N28 N 0.24342(18) 0.37034(7) 0.12443(4) 0.0125(2) Uani 1 1 d . . .
H28 H 0.2365 0.3669 0.0960 0.015 Uiso 1 1 calc R . .
C29 C 0.2179(2) 0.16086(8) 0.17334(5) 0.0126(3) Uani 1 1 d . . .
F31 F 0.67588(15) 0.63003(7) -0.12494(4) 0.0294(2) Uani 1 1 d . . .
C32 C 0.3176(2) 0.60953(9) 0.06102(5) 0.0165(3) Uani 1 1 d . . .
H32 H 0.3392 0.6572 0.0761 0.020 Uiso 1 1 calc R . .
C33 C 0.2876(2) 0.51565(9) 0.12717(5) 0.0137(3) Uani 1 1 d . . .
C34 C 0.1976(3) 0.58052(10) -0.14727(5) 0.0208(3) Uani 1 1 d . . .
N35 N 0.25628(19) 0.47584(7) 0.04842(4) 0.0135(2) Uani 1 1 d . . .
C36 C 0.3078(2) 0.58677(9) 0.15714(5) 0.0144(3) Uani 1 1 d . . .
C37 C 0.2694(2) 0.44058(9) 0.14735(5) 0.0132(3) Uani 1 1 d . . .
C38 C 0.2802(2) 0.52790(8) -0.07451(5) 0.0152(3) Uani 1 1 d . . .
C39 C 0.0914(2) 0.28151(9) -0.01185(5) 0.0129(3) Uani 1 1 d . . .
C40 C 0.5049(2) 0.60072(10) -0.11963(6) 0.0207(3) Uani 1 1 d . . .
C41 C 0.3743(3) 0.61108(10) -0.15275(6) 0.0217(4) Uani 1 1 d . . .
C42 C 0.1529(2) 0.53980(9) -0.10873(5) 0.0176(3) Uani 1 1 d . . .
C43 C 0.4739(2) 0.62850(9) 0.16095(6) 0.0167(3) Uani 1 1 d . . .
C44 C 0.2684(2) 0.51627(9) 0.00844(5) 0.0145(3) Uani 1 1 d . . .
C45 C 0.4151(2) 0.07815(10) 0.22006(5) 0.0163(3) Uani 1 1 d . . .
C46 C 0.2502(2) 0.33808(9) 0.19685(5) 0.0143(3) Uani 1 1 d . . .
H46 H 0.2484 0.3090 0.2232 0.017 Uiso 1 1 calc R . .
C47 C 0.2729(2) 0.41932(9) 0.19342(5) 0.0144(3) Uani 1 1 d . . .
H47 H 0.2880 0.4546 0.2170 0.017 Uiso 1 1 calc R . .
N48 N 0.12311(19) 0.36013(8) -0.00173(4) 0.0138(3) Uani 1 1 d . . .
H48 H 0.1169 0.3798 0.0246 0.017 Uiso 1 1 calc R . .
C49 C 0.1658(2) 0.40328(9) -0.03887(5) 0.0133(3) Uani 1 1 d . . .
C50 C 0.0713(2) 0.11109(9) 0.18549(5) 0.0149(3) Uani 1 1 d . . .
C51 C 0.1218(2) 0.14496(9) 0.02914(5) 0.0142(3) Uani 1 1 d . . .
H51 H 0.1213 0.1068 0.0066 0.017 Uiso 1 1 calc R . .
C52 C 0.3896(2) 0.14237(9) 0.19187(5) 0.0138(3) Uani 1 1 d . . .
C53 C 0.1469(2) 0.34969(9) -0.07537(5) 0.0147(3) Uani 1 1 d . . .
H53 H 0.1627 0.3626 -0.1052 0.018 Uiso 1 1 calc R . .
C54 C 0.1746(2) 0.68397(10) 0.20833(5) 0.0180(3) Uani 1 1 d . . .
C55 C 0.3090(2) 0.59960(9) 0.01636(5) 0.0167(3) Uani 1 1 d . . .
H55 H 0.3260 0.6390 -0.0051 0.020 Uiso 1 1 calc R . .
C57 C 0.4921(2) 0.69629(10) 0.18678(6) 0.0203(3) Uani 1 1 d . . .
C58 C 0.4572(2) 0.55965(9) -0.08136(5) 0.0164(3) Uani 1 1 d . . .
C60 C 0.0938(2) 0.04753(9) 0.21452(5) 0.0161(3) Uani 1 1 d . . .
C61 C 0.2343(2) 0.48178(9) -0.03373(5) 0.0139(3) Uani 1 1 d . . .
C67 C 0.1942(2) 0.22652(9) 0.14057(5) 0.0124(3) Uani 1 1 d . . .
C68 C 0.1010(2) 0.27506(9) -0.05875(5) 0.0144(3) Uani 1 1 d . . .
H68 H 0.0802 0.2290 -0.0754 0.017 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
Cl1 C64 1.7774(17) . ?
Cl2 C64 1.7544(17) . ?
Cl3 C30 1.766(2) . ?
Cl4 C30 1.763(2) . ?
F5 C57 1.340(2) . ?
F6 C52 1.3386(19) . ?
F7 C58 1.3438(19) . ?
F8 C23 1.3414(19) . ?
F9 C25 1.3319(17) . ?
F10 C42 1.341(2) . ?
F11 C60 1.3383(19) . ?
F12 C45 1.3400(19) . ?
F13 C50 1.3403(19) . ?
F14 C54 1.340(2) . ?
F15 C34 1.343(2) . ?
C16 F17 1.3333(18) . ?
C16 C54 1.376(2) . ?
C16 C57 1.386(3) . ?
C18 N24 1.3739(19) . ?
C18 C20 1.412(2) . ?
C18 C67 1.412(2) . ?
C19 N24 1.3799(19) . ?
C19 C51 1.409(2) . ?
C19 C39 1.413(2) . ?
C20 C51 1.392(2) . ?
F21 C43 1.3427(19) . ?
F22 C41 1.3359(19) . ?
C23 C54 1.387(2) . ?
C23 C36 1.391(2) . ?
C25 C60 1.376(2) . ?
C25 C45 1.381(2) . ?
C26 N35 1.3621(19) . ?
C26 C33 1.421(2) . ?
C26 C32 1.453(2) . ?
C27 N28 1.3882(19) . ?
C27 C67 1.400(2) . ?
C27 C46 1.428(2) . ?
N28 C37 1.3741(18) . ?
C29 C52 1.391(2) . ?
C29 C50 1.393(2) . ?
C29 C67 1.485(2) . ?
F31 C40 1.335(2) . ?
C32 C55 1.356(2) . ?
C33 C37 1.400(2) . ?
C33 C36 1.499(2) . ?
C34 C41 1.381(3) . ?
C34 C42 1.383(2) . ?
N35 C44 1.3828(19) . ?
C36 C43 1.389(2) . ?
C37 C47 1.432(2) . ?
C38 C42 1.393(2) . ?
C38 C58 1.396(2) . ?
C38 C61 1.486(2) . ?
C39 N48 1.3676(19) . ?
C39 C68 1.418(2) . ?
C40 C41 1.381(3) . ?
C40 C58 1.384(2) . ?
C43 C57 1.380(2) . ?
C44 C61 1.415(2) . ?
C44 C55 1.442(2) . ?
C45 C52 1.380(2) . ?
C46 C47 1.371(2) . ?
N48 C49 1.3650(19) . ?
C49 C61 1.410(2) . ?
C49 C53 1.424(2) . ?
C50 C60 1.385(2) . ?
C53 C68 1.384(2) . ?

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
Cl2 C64 Cl1 111.57(9) . . ?
Cl4 C30 Cl3 111.46(11) . . ?
F17 C16 C54 120.54(16) . . ?
F17 C16 C57 120.07(16) . . ?
C54 C16 C57 119.38(14) . . ?
N24 C18 C20 106.47(13) . . ?
N24 C18 C67 121.07(13) . . ?
C20 C18 C67 131.80(14) . . ?
N24 C19 C51 106.89(13) . . ?
N24 C19 C39 116.10(13) . . ?
C51 C19 C39 134.53(14) . . ?
C51 C20 C18 108.39(13) . . ?
F8 C23 C54 117.38(14) . . ?
F8 C23 C36 120.12(13) . . ?
C54 C23 C36 122.50(15) . . ?
C18 N24 C19 110.55(12) . . ?
F9 C25 C60 120.61(15) . . ?
F9 C25 C45 120.39(15) . . ?
C60 C25 C45 119.00(14) . . ?
N35 C26 C33 125.33(14) . . ?
N35 C26 C32 110.11(13) . . ?
C33 C26 C32 124.56(14) . . ?
N28 C27 C67 125.34(13) . . ?
N28 C27 C46 105.76(12) . . ?
C67 C27 C46 128.83(13) . . ?
C37 N28 C27 111.16(12) . . ?
C52 C29 C50 115.86(13) . . ?
C52 C29 C67 122.17(14) . . ?
C50 C29 C67 121.88(14) . . ?
C55 C32 C26 106.79(14) . . ?
C37 C33 C26 126.23(14) . . ?
C37 C33 C36 117.28(13) . . ?
C26 C33 C36 116.49(13) . . ?
F15 C34 C41 119.88(15) . . ?
F15 C34 C42 120.35(16) . . ?
C41 C34 C42 119.77(16) . . ?
C26 N35 C44 106.25(12) . . ?
C43 C36 C23 115.96(14) . . ?
C43 C36 C33 122.11(14) . . ?
C23 C36 C33 121.91(14) . . ?
N28 C37 C33 124.07(13) . . ?
N28 C37 C47 106.06(13) . . ?
C33 C37 C47 129.87(14) . . ?
C42 C38 C58 115.92(14) . . ?
C42 C38 C61 122.59(15) . . ?
C58 C38 C61 121.45(15) . . ?
N48 C39 C19 116.72(13) . . ?
N48 C39 C68 106.65(13) . . ?
C19 C39 C68 135.81(14) . . ?
F31 C40 C41 119.70(15) . . ?
F31 C40 C58 120.68(16) . . ?
C41 C40 C58 119.62(16) . . ?
F22 C41 C34 120.82(17) . . ?
F22 C41 C40 119.54(17) . . ?
C34 C41 C40 119.64(15) . . ?
F10 C42 C34 117.35(15) . . ?
F10 C42 C38 120.12(14) . . ?
C34 C42 C38 122.52(16) . . ?
F21 C43 C57 117.61(15) . . ?
F21 C43 C36 119.69(14) . . ?
C57 C43 C36 122.70(15) . . ?
N35 C44 C61 124.80(13) . . ?
N35 C44 C55 109.90(13) . . ?
C61 C44 C55 125.19(14) . . ?
F12 C45 C52 119.96(15) . . ?
F12 C45 C25 119.90(14) . . ?
C52 C45 C25 120.13(15) . . ?
C47 C46 C27 108.56(13) . . ?
C46 C47 C37 108.45(13) . . ?
C49 N48 C39 111.26(13) . . ?
N48 C49 C61 118.70(13) . . ?
N48 C49 C53 106.16(13) . . ?
C61 C49 C53 134.67(14) . . ?
F13 C50 C60 117.62(14) . . ?
F13 C50 C29 120.03(13) . . ?
C60 C50 C29 122.32(15) . . ?
C20 C51 C19 107.59(13) . . ?
F6 C52 C45 117.49(14) . . ?
F6 C52 C29 119.98(13) . . ?
C45 C52 C29 122.49(15) . . ?
C68 C53 C49 108.09(13) . . ?
F14 C54 C16 120.04(14) . . ?
F14 C54 C23 120.20(15) . . ?
C16 C54 C23 119.75(15) . . ?
C32 C55 C44 106.94(14) . . ?
F5 C57 C43 120.52(16) . . ?
F5 C57 C16 119.77(14) . . ?
C43 C57 C16 119.69(16) . . ?
F7 C58 C40 117.20(15) . . ?
F7 C58 C38 120.26(14) . . ?
C40 C58 C38 122.52(16) . . ?
F11 C60 C25 119.87(14) . . ?
F11 C60 C50 119.94(15) . . ?
C25 C60 C50 120.17(15) . . ?
C49 C61 C44 122.54(14) . . ?
C49 C61 C38 117.99(13) . . ?
C44 C61 C38 119.41(13) . . ?
C27 C67 C18 123.24(14) . . ?
C27 C67 C29 119.75(13) . . ?
C18 C67 C29 116.94(13) . . ?
C53 C68 C39 107.65(13) . . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.064
