# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_gr0838
_database_code_depnum_ccdc_archive 'CCDC 1524084'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;

_chemical_formula_sum            'C17 H18 Br1 F3 N2 O6'
_chemical_formula_moiety         ?
_chemical_formula_weight         483.27
_chemical_melting_point          ?

_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
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z

_cell_length_a                   8.3955(2)
_cell_length_b                   14.0900(4)
_cell_length_c                   16.7651(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     1983.19(9)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      66.84
_cell_measurement_temperature    100

_exptl_absorpt_coefficient_mu    3.43
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_T_max  0.7529

_diffrn_reflns_number            24836
_reflns_number_total             3417
_reflns_Friedel_coverage         .744
_reflns_number_gt                3387
_reflns_threshold_expression     'I > 2.00 sig(I)'

_diffrn_reflns_theta_max         67.43
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max 67.43
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  .03
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %


_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .028
_refine_ls_wR_factor_ref         .031
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_number_reflns         3387
_refine_ls_number_parameters     335
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
1/[1.5s²(F)]
;
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .001
_refine_diff_density_min         -.442
_refine_diff_density_max         .734

_refine_ls_extinction_method     Zachariasen
_refine_ls_extinction_coef       831(160)
_refine_ls_abs_structure_details 'Flack parameter'
_refine_ls_abs_structure_Flack   0.048(16)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 68 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 72 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 24 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
N ? 0 8 .029 .018 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
F ? 0 12 .069 .053 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
Br ? 0 4 -.767 1.283 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br .29632(3) .25913(2) .46713(2) .02948(17) Uani ? ? 1.00000 ? ?
C3 .6955(3) .26407(18) .32381(14) .0239(13) Uani ? ? 1.00000 ? ?
C12 -.0824(3) .7173(2) .31722(16) .0207(14) Uani ? ? 1.00000 ? ?
C14 .4258(3) .70145(17) .36662(14) .0161(12) Uani ? ? 1.00000 ? ?
C5 .4686(3) .30351(17) .40353(13) .0176(12) Uani ? ? 1.00000 ? ?
C1 .6327(3) .4267(2) .35148(15) .0211(13) Uani ? ? 1.00000 ? ?
C17 .4952(3) .50829(18) .57080(15) .0203(13) Uani ? ? 1.00000 ? ?
C15 .5241(3) .85836(18) .35351(16) .0211(14) Uani ? ? 1.00000 ? ?
C6 .4989(3) .40065(16) .39572(14) .0149(12) Uani ? ? 1.00000 ? ?
C4 .5640(3) .23585(19) .36781(15) .0224(13) Uani ? ? 1.00000 ? ?
C9 .2997(3) .63921(15) .40834(13) .0136(11) Uani ? ? 1.00000 ? ?
C7 .3917(3) .47473(17) .43208(14) .0145(12) Uani ? ? 1.00000 ? ?
C11 .1363(3) .68673(16) .40520(14) .0156(12) Uani ? ? 1.00000 ? ?
C2 .7308(3) .3595(2) .31630(16) .0231(13) Uani ? ? 1.00000 ? ?
C8 .4695(3) .54769(17) .48850(14) .0161(12) Uani ? ? 1.00000 ? ?
C13 -.1293(3) .6861(3) .23595(17) .0349(18) Uani ? ? 1.00000 ? ?
C10 .3073(3) .53871(16) .36967(14) .0151(11) Uani ? ? 1.00000 ? ?
C16 .4705(4) .9568(2) .3711(2) .0312(17) Uani ? ? 1.00000 ? ?
N1 .3508(2) .62363(15) .49081(12) .0150(10) Uani ? ? 1.00000 ? ?
F1 .55279(16) .57395(10) .62101(9) .0264(8) Uani ? ? 1.00000 ? ?
F3 .36239(16) .47357(11) .60458(9) .0276(8) Uani ? ? 1.00000 ? ?
F2 .60133(18) .43688(10) .56932(9) .0278(8) Uani ? ? 1.00000 ? ?
O3 .06917(18) .72078(11) .46186(10) .0192(8) Uani ? ? 1.00000 ? ?
O4 .08253(17) .68553(12) .33051(9) .0171(9) Uani ? ? 1.00000 ? ?
O1 .39570(18) .79308(11) .37773(10) .0169(8) Uani ? ? 1.00000 ? ?
O2 .54259(18) .66934(12) .33492(11) .0214(9) Uani ? ? 1.00000 ? ?
N2 .1474(2) .49578(14) .35152(13) .0196(11) Uani ? ? 1.00000 ? ?
O6 .04314(19) .50118(12) .40293(12) .0253(10) Uani ? ? 1.00000 ? ?
O5 .1329(2) .45570(14) .28770(12) .0346(11) Uani ? ? 1.00000 ? ?
H2 .811(3) .380(2) .290(2) .024(7) Uiso ? ? 1.00000 ? ?
H4 .535(3) .171(2) .3736(18) .024(7) Uiso ? ? 1.00000 ? ?
H3 .760(3) .213(2) .299(2) .039(9) Uiso ? ? 1.00000 ? ?
H13a -.236(3) .706(2) .2260(18) .027(8) Uiso ? ? 1.00000 ? ?
H1 .654(3) .493(2) .347(2) .028(8) Uiso ? ? 1.00000 ? ?
H13c -.119(5) .627(3) .227(3) .057(13) Uiso ? ? 1.00000 ? ?
H8 .578(3) .5679(15) .4681(15) .006(5) Uiso ? ? 1.00000 ? ?
H10 .363(3) .5387(17) .3200(17) .011(6) Uiso ? ? 1.00000 ? ?
H12b -.142(3) .6902(19) .3599(17) .017(6) Uiso ? ? 1.00000 ? ?
H .389(3) .674(2) .5139(17) .013(6) Uiso ? ? 1.00000 ? ?
H16b .387(4) .970(2) .344(2) .038(9) Uiso ? ? 1.00000 ? ?
H7 .315(3) .4482(18) .4613(17) .016(6) Uiso ? ? 1.00000 ? ?
H15a .544(3) .8509(18) .296(2) .020(7) Uiso ? ? 1.00000 ? ?
H15b .615(3) .837(2) .385(2) .028(7) Uiso ? ? 1.00000 ? ?
H16c .572(4) 1.002(2) .3537(18) .030(8) Uiso ? ? 1.00000 ? ?
H16a .448(4) .967(3) .426(3) .055(11) Uiso ? ? 1.00000 ? ?
H12a -.085(3) .784(2) .3193(17) .019(7) Uiso ? ? 1.00000 ? ?
H13b -.057(4) .712(2) .193(3) .050(10) Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
Br C5 . . 1.903(2) ?
C3 H3 . . .99(3) ?
C3 C2 . . 1.383(4) ?
C3 C4 . . 1.386(3) ?
C12 H12a . . .94(3) ?
C12 H12b . . .95(3) ?
C12 O4 . . 1.472(3) ?
C12 C13 . . 1.485(4) ?
C14 O2 . . 1.204(3) ?
C14 O1 . . 1.329(3) ?
C14 C9 . . 1.542(3) ?
C5 C4 . . 1.381(3) ?
C5 C6 . . 1.398(3) ?
C1 H1 . . .95(3) ?
C1 C2 . . 1.387(4) ?
C1 C6 . . 1.395(3) ?
C17 F1 . . 1.341(3) ?
C17 F3 . . 1.343(3) ?
C17 F2 . . 1.344(3) ?
C17 C8 . . 1.503(3) ?
C15 H15b . . .98(3) ?
C15 H15a . . .98(3) ?
C15 O1 . . 1.474(3) ?
C15 C16 . . 1.488(4) ?
C6 C7 . . 1.507(3) ?
C4 H4 . . .95(3) ?
C9 N1 . . 1.464(3) ?
C9 C11 . . 1.528(3) ?
C9 C10 . . 1.559(3) ?
C7 H7 . . .89(3) ?
C7 C8 . . 1.542(3) ?
C7 C10 . . 1.553(3) ?
C11 O3 . . 1.204(3) ?
C11 O4 . . 1.331(3) ?
C2 H2 . . .85(3) ?
C8 H8 . . 1.02(2) ?
C8 N1 . . 1.463(3) ?
C13 H13c . . .85(4) ?
C13 H13a . . .95(3) ?
C13 H13b . . 1.02(4) ?
C10 H10 . . .95(3) ?
C10 N2 . . 1.503(3) ?
C16 H16b . . .86(4) ?
C16 H16a . . .95(4) ?
C16 H16c . . 1.10(3) ?
N1 H . . .87(3) ?
N2 O5 . . 1.216(3) ?
N2 O6 . . 1.231(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
H3 C3 C2 . . . 123.5(18) ?
H3 C3 C4 . . . 116.6(18) ?
C2 C3 C4 . . . 119.9(2) ?
H12a C12 H12b . . . 111(2) ?
H12a C12 O4 . . . 108.7(16) ?
H12a C12 C13 . . . 108.9(18) ?
H12b C12 O4 . . . 104.9(15) ?
H12b C12 C13 . . . 115.6(16) ?
O4 C12 C13 . . . 107.4(2) ?
O2 C14 O1 . . . 125.6(2) ?
O2 C14 C9 . . . 123.1(2) ?
O1 C14 C9 . . . 111.00(18) ?
C4 C5 C6 . . . 122.0(2) ?
C4 C5 Br . . . 117.17(18) ?
C6 C5 Br . . . 120.82(17) ?
H1 C1 C2 . . . 121.4(17) ?
H1 C1 C6 . . . 117.0(17) ?
C2 C1 C6 . . . 121.7(2) ?
F1 C17 F3 . . . 106.6(2) ?
F1 C17 F2 . . . 106.78(19) ?
F1 C17 C8 . . . 111.9(2) ?
F3 C17 F2 . . . 106.6(2) ?
F3 C17 C8 . . . 113.8(2) ?
F2 C17 C8 . . . 110.8(2) ?
H15b C15 H15a . . . 112(2) ?
H15b C15 O1 . . . 103.5(17) ?
H15b C15 C16 . . . 114.4(17) ?
H15a C15 O1 . . . 109.0(15) ?
H15a C15 C16 . . . 110.1(15) ?
O1 C15 C16 . . . 107.8(2) ?
C1 C6 C5 . . . 117.0(2) ?
C1 C6 C7 . . . 120.9(2) ?
C5 C6 C7 . . . 122.1(2) ?
H4 C4 C5 . . . 118.2(16) ?
H4 C4 C3 . . . 122.2(16) ?
C5 C4 C3 . . . 119.6(2) ?
N1 C9 C11 . . . 111.18(18) ?
N1 C9 C14 . . . 108.21(18) ?
N1 C9 C10 . . . 104.16(17) ?
C11 C9 C14 . . . 110.59(18) ?
C11 C9 C10 . . . 114.86(18) ?
C14 C9 C10 . . . 107.46(18) ?
H7 C7 C6 . . . 111.4(16) ?
H7 C7 C8 . . . 104.4(17) ?
H7 C7 C10 . . . 106.3(17) ?
C6 C7 C8 . . . 117.20(19) ?
C6 C7 C10 . . . 113.7(2) ?
C8 C7 C10 . . . 102.70(18) ?
O3 C11 O4 . . . 126.1(2) ?
O3 C11 C9 . . . 124.6(2) ?
O4 C11 C9 . . . 109.35(18) ?
H2 C2 C3 . . . 123.0(19) ?
H2 C2 C1 . . . 117.2(19) ?
C3 C2 C1 . . . 119.8(2) ?
H8 C8 N1 . . . 114.7(12) ?
H8 C8 C17 . . . 106.5(13) ?
H8 C8 C7 . . . 111.1(13) ?
N1 C8 C17 . . . 110.1(2) ?
N1 C8 C7 . . . 102.41(18) ?
C17 C8 C7 . . . 112.2(2) ?
H13c C13 H13a . . . 111(3) ?
H13c C13 H13b . . . 100(3) ?
H13c C13 C12 . . . 115(3) ?
H13a C13 H13b . . . 109(3) ?
H13a C13 C12 . . . 108.9(18) ?
H13b C13 C12 . . . 113(2) ?
H10 C10 N2 . . . 104.9(15) ?
H10 C10 C7 . . . 111.5(15) ?
H10 C10 C9 . . . 112.5(14) ?
N2 C10 C7 . . . 108.10(18) ?
N2 C10 C9 . . . 114.42(18) ?
C7 C10 C9 . . . 105.41(18) ?
H16b C16 H16a . . . 109(3) ?
H16b C16 H16c . . . 111(3) ?
H16b C16 C15 . . . 111(2) ?
H16a C16 H16c . . . 109(3) ?
H16a C16 C15 . . . 113(2) ?
H16c C16 C15 . . . 104.5(15) ?
H N1 C8 . . . 110.9(17) ?
H N1 C9 . . . 114.0(18) ?
C8 N1 C9 . . . 106.52(18) ?
C11 O4 C12 . . . 117.22(18) ?
C14 O1 C15 . . . 115.39(18) ?
O5 N2 O6 . . . 125.0(2) ?
O5 N2 C10 . . . 117.0(2) ?
O6 N2 C10 . . . 117.9(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter yes for value to be published
C2 C3 C4 C5 . . . . .3(4) ?
C2 C3 C4 H4 . . . . 179(2) ?
H3 C3 C4 C5 . . . . -180(2) ?
H3 C3 C4 H4 . . . . 0(3) ?
C4 C3 C2 C1 . . . . -1.3(4) ?
C4 C3 C2 H2 . . . . 180(2) ?
H3 C3 C2 C1 . . . . 179(2) ?
H3 C3 C2 H2 . . . . 0(3) ?
O4 C12 C13 H13a . . . . 179.9(18) ?
O4 C12 C13 H13c . . . . 55(3) ?
O4 C12 C13 H13b . . . . -58(2) ?
H12b C12 C13 H13a . . . . 63(3) ?
H12b C12 C13 H13c . . . . -62(3) ?
H12b C12 C13 H13b . . . . -175(3) ?
H12a C12 C13 H13a . . . . -63(3) ?
H12a C12 C13 H13c . . . . 173(3) ?
H12a C12 C13 H13b . . . . 59(3) ?
C13 C12 O4 C11 . . . . -165.2(2) ?
H12b C12 O4 C11 . . . . -41.7(17) ?
H12a C12 O4 C11 . . . . 77.2(19) ?
O1 C14 C9 C11 . . . . 34.8(3) ?
O1 C14 C9 C10 . . . . 160.85(18) ?
O1 C14 C9 N1 . . . . -87.2(2) ?
O2 C14 C9 C11 . . . . -151.5(2) ?
O2 C14 C9 C10 . . . . -25.4(3) ?
O2 C14 C9 N1 . . . . 86.5(3) ?
C9 C14 O1 C15 . . . . 169.02(19) ?
O2 C14 O1 C15 . . . . -4.5(3) ?
Br C5 C6 C1 . . . . 176.63(17) ?
Br C5 C6 C7 . . . . -4.2(3) ?
C4 C5 C6 C1 . . . . -1.4(3) ?
C4 C5 C6 C7 . . . . 177.7(2) ?
Br C5 C4 C3 . . . . -177.05(18) ?
Br C5 C4 H4 . . . . 4(2) ?
C6 C5 C4 C3 . . . . 1.1(4) ?
C6 C5 C4 H4 . . . . -178(2) ?
C2 C1 C6 C5 . . . . .4(4) ?
C2 C1 C6 C7 . . . . -178.7(2) ?
H1 C1 C6 C5 . . . . -179(2) ?
H1 C1 C6 C7 . . . . 2(2) ?
C6 C1 C2 C3 . . . . .9(4) ?
C6 C1 C2 H2 . . . . 180(2) ?
H1 C1 C2 C3 . . . . -179(2) ?
H1 C1 C2 H2 . . . . 0(3) ?
F1 C17 C8 C7 . . . . -175.77(18) ?
F1 C17 C8 N1 . . . . -62.4(2) ?
F1 C17 C8 H8 . . . . 62.4(13) ?
F3 C17 C8 C7 . . . . -54.8(3) ?
F3 C17 C8 N1 . . . . 58.5(3) ?
F3 C17 C8 H8 . . . . -176.6(13) ?
F2 C17 C8 C7 . . . . 65.2(2) ?
F2 C17 C8 N1 . . . . 178.55(18) ?
F2 C17 C8 H8 . . . . -56.6(13) ?
O1 C15 C16 H16b . . . . -62(3) ?
O1 C15 C16 H16c . . . . 178.2(17) ?
O1 C15 C16 H16a . . . . 60(2) ?
H15a C15 C16 H16b . . . . 57(3) ?
H15a C15 C16 H16c . . . . -63(2) ?
H15a C15 C16 H16a . . . . 179(3) ?
H15b C15 C16 H16b . . . . -176(3) ?
H15b C15 C16 H16c . . . . 64(3) ?
H15b C15 C16 H16a . . . . -54(3) ?
C16 C15 O1 C14 . . . . -179.3(2) ?
H15a C15 O1 C14 . . . . 61.1(16) ?
H15b C15 O1 C14 . . . . -57.7(19) ?
C5 C6 C7 C8 . . . . 124.7(2) ?
C5 C6 C7 C10 . . . . -115.6(2) ?
C5 C6 C7 H7 . . . . 4.6(19) ?
C1 C6 C7 C8 . . . . -56.2(3) ?
C1 C6 C7 C10 . . . . 63.6(3) ?
C1 C6 C7 H7 . . . . -176.3(19) ?
C14 C9 C11 O3 . . . . -109.1(2) ?
C14 C9 C11 O4 . . . . 69.9(2) ?
C10 C9 C11 O3 . . . . 129.0(2) ?
C10 C9 C11 O4 . . . . -51.9(2) ?
N1 C9 C11 O3 . . . . 11.1(3) ?
N1 C9 C11 O4 . . . . -169.84(18) ?
C14 C9 C10 C7 . . . . 105.3(2) ?
C14 C9 C10 N2 . . . . -136.1(2) ?
C14 C9 C10 H10 . . . . -16.5(16) ?
C11 C9 C10 C7 . . . . -131.2(2) ?
C11 C9 C10 N2 . . . . -12.6(3) ?
C11 C9 C10 H10 . . . . 107.0(16) ?
N1 C9 C10 C7 . . . . -9.4(2) ?
N1 C9 C10 N2 . . . . 109.3(2) ?
N1 C9 C10 H10 . . . . -131.1(16) ?
C14 C9 N1 C8 . . . . -80.3(2) ?
C14 C9 N1 H . . . . 42.3(18) ?
C11 C9 N1 C8 . . . . 158.03(18) ?
C11 C9 N1 H . . . . -79.4(18) ?
C10 C9 N1 C8 . . . . 33.8(2) ?
C10 C9 N1 H . . . . 156.4(18) ?
C6 C7 C8 C17 . . . . -80.0(3) ?
C6 C7 C8 N1 . . . . 162.0(2) ?
C6 C7 C8 H8 . . . . 39.0(14) ?
C10 C7 C8 C17 . . . . 154.55(19) ?
C10 C7 C8 N1 . . . . 36.5(2) ?
C10 C7 C8 H8 . . . . -86.4(14) ?
H7 C7 C8 C17 . . . . 43.7(17) ?
H7 C7 C8 N1 . . . . -74.3(17) ?
H7 C7 C8 H8 . . . . 163(2) ?
C6 C7 C10 C9 . . . . -144.11(19) ?
C6 C7 C10 N2 . . . . 93.1(2) ?
C6 C7 C10 H10 . . . . -21.7(16) ?
C8 C7 C10 C9 . . . . -16.5(2) ?
C8 C7 C10 N2 . . . . -139.23(18) ?
C8 C7 C10 H10 . . . . 105.9(16) ?
H7 C7 C10 C9 . . . . 92.9(18) ?
H7 C7 C10 N2 . . . . -29.8(18) ?
H7 C7 C10 H10 . . . . -145(2) ?
C9 C11 O4 C12 . . . . 172.40(19) ?
O3 C11 O4 C12 . . . . -8.6(3) ?
C17 C8 N1 C9 . . . . -164.28(18) ?
C17 C8 N1 H . . . . 71(2) ?
C7 C8 N1 C9 . . . . -44.8(2) ?
C7 C8 N1 H . . . . -169(2) ?
H8 C8 N1 C9 . . . . 75.7(15) ?
H8 C8 N1 H . . . . -49(2) ?
C9 C10 N2 O6 . . . . -44.9(3) ?
C9 C10 N2 O5 . . . . 137.3(2) ?
C7 C10 N2 O6 . . . . 72.2(2) ?
C7 C10 N2 O5 . . . . -105.6(2) ?
H10 C10 N2 O6 . . . . -168.7(15) ?
H10 C10 N2 O5 . . . . 13.5(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H13c H13b 1.43(6) . . ?
H16b H16a 1.47(6) . . ?
H13a H13c 1.48(5) . . ?
H12b H12a 1.56(4) . . ?
H13a H13b 1.61(4) . . ?
H15a H15b 1.62(4) . . ?
H16b H16c 1.63(5) . . ?
H16c H16a 1.67(5) . . ?
C1 H2 1.93(3) . . ?
O4 H12b 1.95(2) . . ?
O1 H15b 1.95(3) . . ?
C8 H 1.95(3) . . ?
C15 H16b 1.96(3) . . ?
C8 H7 1.97(3) . . ?
N2 H10 1.98(2) . . ?
C3 H2 1.98(3) . . ?
O4 H12a 1.98(3) . . ?
C9 H 1.98(3) . . ?
C13 H12a 2.00(3) . . ?
C10 H7 2.00(3) . . ?
C12 H13c 2.00(4) . . ?
C12 H13a 2.01(3) . . ?
C5 H4 2.01(3) . . ?
C6 H1 2.01(3) . . ?
C6 H7 2.01(3) . . ?
O1 H15a 2.02(3) . . ?
C4 H3 2.03(3) . . ?
C17 H8 2.04(2) . . ?
C16 H15a 2.05(3) . . ?
C2 H1 2.05(3) . . ?
C15 H16a 2.05(4) . . ?
C3 H4 2.06(3) . . ?
C15 H16c 2.06(3) . . ?
C13 H12b 2.08(3) . . ?
C16 H15b 2.09(3) . . ?
C2 H3 2.10(3) . . ?
C7 H10 2.10(3) . . ?
N1 H8 2.10(2) . . ?
C12 H13b 2.10(4) . . ?
C9 H10 2.12(3) . . ?
C7 H8 2.13(2) . . ?
F1 F3 2.152(2) . . ?
F3 F2 2.154(2) . . ?
F1 F2 2.156(2) . . ?
O3 H 2.16(3) . '3 466' ?
O6 O5 2.170(3) . . ?
O1 O2 2.253(2) . . ?
O3 O4 2.260(2) . . ?
H2 H1 2.27(4) . . ?
H16b H15a 2.28(4) . . ?
H13a H12a 2.29(4) . . ?
H8 H 2.31(3) . . ?
O5 H10 2.32(2) . . ?
C10 O5 2.324(3) . . ?
C9 O4 2.335(3) . . ?
H4 H3 2.34(4) . . ?
C7 N1 2.343(3) . . ?
C8 F2 2.345(3) . . ?
C9 C8 2.346(3) . . ?
C10 O6 2.347(3) . . ?
H15a H16c 2.35(4) . . ?
C8 F1 2.358(3) . . ?
H12a H13b 2.36(5) . . ?
C9 O1 2.369(3) . . ?
C14 C15 2.370(3) . . ?
H1 H8 2.38(4) . . ?
C5 C1 2.382(4) . . ?
C13 O4 2.383(3) . . ?
C8 F3 2.385(3) . . ?
C10 N1 2.385(3) . . ?
H13a H12b 2.39(4) . . ?
C3 C5 2.393(3) . . ?
C16 O1 2.394(3) . . ?
C12 C11 2.394(3) . . ?
O2 H10 2.39(2) . . ?
H2 H3 2.40(4) . . ?
C3 C1 2.397(4) . . ?
C4 C2 2.397(4) . . ?
H15b H16a 2.40(5) . . ?
H15b H16c 2.41(4) . . ?
H13c H12b 2.41(5) . . ?
N2 H7 2.41(3) . . ?
C8 C10 2.417(3) . . ?
C9 O2 2.419(3) . . ?
C9 O3 2.423(3) . . ?
H4 H16c 2.43(4) . '1 545' ?
C6 C2 2.429(3) . . ?
C17 N1 2.431(3) . . ?
C6 C4 2.431(3) . . ?
C14 N1 2.436(3) . . ?
C11 H12b 2.45(3) . . ?
F3 H7 2.46(3) . . ?
C11 N1 2.469(3) . . ?
C7 N2 2.474(3) . . ?
C9 C7 2.475(3) . . ?
C14 H10 2.48(2) . . ?
H3 H13b 2.50(4) . '4 645' ?
O3 H12b 2.50(3) . . ?
C14 C10 2.500(3) . . ?
C14 H15b 2.51(3) . . ?
F2 H8 2.51(2) . . ?
C14 H 2.52(3) . . ?
F1 H12a 2.52(3) . '3 566' ?
C14 C11 2.524(3) . . ?
C1 C7 2.525(3) . . ?
C17 H7 2.53(3) . . ?
C17 C7 2.527(3) . . ?
N1 H7 2.54(3) . . ?
C5 C7 2.543(3) . . ?
F3 H16c 2.56(3) . '3 466' ?
O4 H13c 2.56(4) . . ?
C6 C10 2.562(3) . . ?
O1 H16b 2.56(3) . . ?
H1 H10 2.57(4) . . ?
C9 N2 2.574(3) . . ?
F1 H8 2.57(2) . . ?
O4 H3 2.57(3) . '4 655' ?
O2 H15b 2.58(3) . . ?
O6 H7 2.59(3) . . ?
C6 H10 2.59(2) . . ?
C11 C10 2.601(3) . . ?
C5 H7 2.60(3) . . ?
C6 C8 2.602(3) . . ?
C14 H15a 2.61(3) . . ?
O1 H16a 2.61(4) . . ?
O4 H13b 2.62(4) . . ?
C7 H1 2.64(3) . . ?
O2 H15a 2.64(3) . . ?
O2 H13a 2.66(3) . '1 655' ?
F1 H 2.66(3) . . ?
O2 H1 2.67(3) . . ?
O2 H8 2.67(2) . . ?
Br H7 2.67(2) . . ?
C17 H 2.67(3) . . ?
C11 O1 2.684(3) . . ?
C15 O2 2.686(3) . . ?
O2 H12b 2.70(2) . '1 655' ?
H13c H12a 2.71(5) . . ?
C11 H12a 2.72(3) . . ?
O3 H15b 2.72(3) . '3 466' ?
H10 H7 2.72(4) . . ?
C11 O6 2.729(3) . . ?
C6 H8 2.73(2) . . ?
C9 H8 2.74(2) . . ?
C12 O3 2.739(3) . . ?
O4 N2 2.751(3) . . ?
C5 C2 2.758(3) . . ?
C10 O2 2.762(3) . . ?
C1 C4 2.764(4) . . ?
H16b H15b 2.77(4) . . ?
N1 O3 2.775(2) . . ?
H8 H7 2.79(3) . . ?
F2 H13c 2.80(4) . '2 565' ?
C11 H 2.80(3) . . ?
C3 C6 2.808(3) . . ?
C1 H10 2.81(2) . . ?
Br C4 2.816(2) . . ?
C1 H8 2.83(2) . . ?
Br H4 2.83(3) . . ?
O1 H 2.84(3) . . ?
H15a H16a 2.84(5) . . ?
C9 H7 2.84(3) . . ?
C11 N2 2.839(3) . . ?
C10 H8 2.84(2) . . ?
C14 H8 2.84(2) . . ?
N1 F3 2.849(3) . . ?
H15b H12a 2.85(4) . '1 655' ?
N1 F1 2.852(2) . . ?
O3 H12a 2.86(3) . . ?
H H15b 2.86(4) . '3 466' ?
H12b H 2.87(4) . '3 466' ?
H H12a 2.87(4) . '3 566' ?
C10 O4 2.876(3) . . ?
Br C6 2.881(2) . . ?
O4 O6 2.886(2) . . ?
O3 H 2.90(2) . . ?
C7 F3 2.903(3) . . ?
C9 O6 2.903(3) . . ?
O5 H2 2.91(3) . '1 455' ?
H12b H13b 2.91(5) . . ?
N1 H15b 2.92(3) . '3 466' ?
F1 H16b 2.93(4) . '3 566' ?
H12b H15b 2.94(4) . '1 455' ?
C8 H1 2.94(3) . . ?
C7 F2 2.945(3) . . ?
C14 O4 2.953(3) . . ?
N1 O3 2.966(3) . '3 566' ?
C8 H10 2.97(3) . . ?
F2 H13b 2.97(4) . '2 565' ?
C2 H15a 2.98(3) . '4 645' ?
C7 O6 2.990(3) . . ?
H13a H15a 3.00(4) . '1 455' ?
C14 C8 3.001(3) . . ?
C10 H1 3.01(3) . . ?
H10 H16c 3.01(4) . '4 645' ?
O6 H16a 3.01(4) . '3 466' ?
F2 H7 3.02(3) . . ?
O5 H12a 3.04(3) . '4 545' ?
H4 H13a 3.06(4) . '4 545' ?
O3 O1 3.065(2) . '3 466' ?
C16 H4 3.07(3) . '1 565' ?
O6 H10 3.07(2) . . ?
H2 H16b 3.07(5) . '4 645' ?
N1 O1 3.072(3) . . ?
C1 H15a 3.07(3) . '4 645' ?
C6 F2 3.078(3) . . ?
F2 H16b 3.09(4) . '3 566' ?
C3 H15a 3.09(3) . '4 645' ?
H4 H16a 3.10(5) . '1 545' ?
H8 H10 3.10(4) . . ?
N1 H10 3.11(3) . . ?
C7 H 3.12(3) . . ?
F1 H2 3.12(3) . '2 665' ?
H4 H16b 3.13(5) . '1 545' ?
C3 H13b 3.13(3) . '4 645' ?
O4 H10 3.14(2) . . ?
O4 O1 3.136(2) . . ?
N1 O2 3.137(3) . . ?
H2 H13b 3.15(4) . '4 645' ?
C8 O2 3.153(3) . . ?
C10 H 3.15(3) . . ?
C11 H10 3.16(2) . . ?
C11 H 3.16(3) . '3 466' ?
O6 H12b 3.17(3) . . ?
C1 C10 3.170(3) . . ?
C1 C8 3.171(3) . . ?
C6 H2 3.17(3) . . ?
C4 H2 3.18(3) . . ?
C13 H3 3.18(3) . '4 655' ?
C14 H3 3.19(3) . '4 655' ?
Br C7 3.196(2) . . ?
C4 H13a 3.20(3) . '4 545' ?
O3 H8 3.20(2) . '3 466' ?
F3 H3 3.20(3) . '3 456' ?
F3 H8 3.21(2) . . ?
O4 H13a 3.21(3) . . ?
O6 H2 3.21(3) . '1 455' ?
F1 O3 3.212(2) . '3 566' ?
F3 H 3.21(3) . . ?
F2 H16a 3.22(4) . '3 566' ?
C13 O2 3.224(3) . '1 455' ?
F1 O5 3.227(2) . '2 565' ?
F3 O5 3.228(3) . '2 565' ?
H1 H16b 3.23(5) . '4 645' ?
C12 H 3.23(3) . '3 466' ?
C5 H13a 3.23(3) . '4 545' ?
C5 H1 3.23(3) . . ?
C12 O2 3.234(3) . '1 455' ?
H2 H12a 3.24(4) . '4 645' ?
O3 O1 3.247(2) . . ?
O3 O6 3.255(2) . . ?
C12 H15b 3.26(3) . '1 455' ?
C1 H7 3.26(3) . . ?
C2 H16b 3.26(4) . '4 645' ?
C3 H1 3.26(3) . . ?
C7 O5 3.264(3) . . ?
C5 H3 3.26(3) . . ?
O2 H 3.27(3) . . ?
C2 H4 3.27(3) . . ?
Br F2 3.2682(15) . '3 456' ?
C6 H4 3.27(3) . . ?
H1 H12b 3.28(4) . '1 655' ?
H3 H13c 3.28(5) . '4 645' ?
H15a H12a 3.28(4) . '1 655' ?
O5 H7 3.29(3) . . ?
F3 H13c 3.29(4) . '2 565' ?
C13 F2 3.296(4) . '2 564' ?
C17 C6 3.304(3) . . ?
C14 O3 3.304(3) . '3 566' ?
C4 H16c 3.31(3) . '1 545' ?
C6 H15a 3.31(3) . '4 645' ?
C1 H3 3.31(3) . . ?
C15 O3 3.312(3) . '3 566' ?
C4 H15a 3.32(3) . '4 645' ?
C12 F1 3.319(3) . '3 466' ?
O1 H16c 3.32(3) . . ?
C6 N2 3.325(3) . . ?
H3 H10 3.33(4) . '4 645' ?
H2 H15a 3.33(4) . '4 645' ?
C1 H16b 3.34(4) . '4 645' ?
C12 H3 3.34(3) . '4 655' ?
O4 O5 3.344(3) . . ?
H1 H13c 3.35(5) . '1 655' ?
H H7 3.36(4) . . ?
Br H13a 3.36(3) . '4 545' ?
O5 H13c 3.37(4) . . ?
H13c H16b 3.37(5) . '4 545' ?
C3 O4 3.375(3) . '4 645' ?
H10 H15a 3.38(4) . '4 645' ?
F3 H15b 3.38(3) . '3 466' ?
Br C4 3.386(2) . '3 456' ?
F1 H13c 3.39(4) . '2 565' ?
C14 C7 3.390(3) . . ?
O5 H15a 3.40(3) . '4 645' ?
O3 H16a 3.40(4) . '3 466' ?
C17 H13c 3.40(4) . '2 565' ?
O6 H1 3.40(3) . '1 455' ?
C14 O3 3.404(3) . . ?
N1 N2 3.408(3) . . ?
Br H13b 3.41(4) . '4 545' ?
C5 H15a 3.41(3) . '4 645' ?
F3 H13b 3.42(4) . '2 565' ?
O2 H13c 3.42(4) . '1 655' ?
N2 H2 3.42(3) . '1 455' ?
O1 H3 3.43(3) . '4 655' ?
C7 O2 3.432(3) . . ?
H8 H12b 3.43(3) . '1 655' ?
F1 O1 3.435(2) . '3 566' ?
C2 H13b 3.44(3) . '4 645' ?
N1 O6 3.438(3) . . ?
F3 H4 3.44(3) . '3 456' ?
O2 H3 3.44(3) . '4 655' ?
C16 F3 3.458(3) . '3 566' ?
F1 H16a 3.46(4) . '3 566' ?
C3 C14 3.465(3) . '4 645' ?
C8 O3 3.469(3) . '3 566' ?
C11 F1 3.472(3) . '3 466' ?
H13a H15b 3.48(4) . '1 455' ?
N1 H12a 3.48(3) . '3 566' ?
H3 H16c 3.49(4) . '1 545' ?
O5 H16c 3.49(3) . '4 645' ?
C3 O1 3.489(3) . '4 645' ?
C15 H12a 3.49(3) . '1 655' ?
H1 H7 3.49(4) . . ?
F1 O4 3.494(2) . '3 566' ?
F2 H13a 3.50(3) . '2 565' ?
O5 H13b 3.50(3) . '4 545' ?
C1 O2 3.512(3) . . ?
O4 H2 3.52(3) . '4 655' ?
H3 H12a 3.52(4) . '4 645' ?
O1 H2 3.52(3) . '4 655' ?
C14 H1 3.52(3) . . ?
O2 H12a 3.53(3) . '1 655' ?
C17 H12a 3.53(3) . '3 566' ?
C12 O6 3.528(3) . . ?
H1 H15a 3.53(4) . '4 645' ?
C5 F2 3.535(3) . . ?
C16 F1 3.536(3) . '3 466' ?
C11 H15b 3.54(3) . '3 466' ?
C2 O1 3.548(3) . '4 645' ?
C11 H3 3.55(3) . '4 655' ?
O2 H4 3.56(3) . '4 655' ?
C15 C2 3.561(4) . '4 655' ?
C9 O5 3.569(3) . . ?
N2 H13c 3.57(4) . . ?
H3 H15a 3.58(4) . '4 645' ?
C16 F2 3.584(3) . '3 466' ?
C3 O2 3.586(3) . '4 645' ?
H10 H16b 3.59(4) . '4 645' ?
Br H4 3.59(3) . '3 456' ?
C17 H16b 3.60(4) . '3 566' ?
C10 O3 3.601(3) . . ?
C2 O6 3.601(3) . '1 655' ?
C11 C13 3.609(4) . . ?
C5 H2 3.61(3) . . ?
H8 H16a 3.61(4) . '3 566' ?
Br C5 3.613(2) . '3 456' ?
N1 O4 3.613(2) . . ?
F3 H16a 3.61(3) . '3 466' ?
N1 F2 3.617(2) . . ?
C11 O2 3.617(3) . . ?
C14 C16 3.619(4) . . ?
Br C3 3.620(2) . '3 456' ?
C8 N2 3.623(3) . . ?
C5 C10 3.625(3) . . ?
N1 H12b 3.63(3) . '3 566' ?
O5 H13a 3.63(3) . '4 545' ?
C14 H12b 3.64(2) . '1 655' ?
C4 O2 3.637(3) . '4 645' ?
C15 H13a 3.64(3) . '1 655' ?
C6 O5 3.650(3) . . ?
O4 H 3.66(3) . '3 466' ?
N2 H12b 3.66(3) . . ?
C10 O1 3.663(3) . . ?
C9 H3 3.66(3) . '4 655' ?
C1 F2 3.664(3) . . ?
C2 O5 3.669(3) . '1 655' ?
C15 H12b 3.67(3) . '1 655' ?
C17 C9 3.676(3) . . ?
F3 H12a 3.68(3) . '3 566' ?
C12 H15a 3.68(2) . '1 455' ?
C16 H10 3.68(3) . '4 655' ?
C11 C8 3.690(3) . . ?
C14 H13a 3.69(3) . '1 655' ?
O6 H13c 3.70(4) . . ?
C12 H2 3.70(3) . '4 655' ?
C1 O6 3.704(3) . '1 655' ?
C7 C11 3.705(3) . . ?
C5 H10 3.71(2) . . ?
C9 O3 3.707(3) . '3 566' ?
C15 H2 3.71(3) . '4 655' ?
C1 H4 3.71(3) . . ?
C12 N2 3.714(3) . . ?
C4 H1 3.71(3) . . ?
C7 F1 3.717(3) . . ?
F1 H12b 3.72(3) . '3 566' ?
C12 C9 3.719(3) . . ?
O1 H10 3.72(2) . . ?
C5 C8 3.724(3) . . ?
O3 N2 3.729(3) . . ?
C14 N2 3.732(3) . . ?
C15 C9 3.732(3) . . ?
C13 H15a 3.74(3) . '1 455' ?
C6 N1 3.736(3) . . ?
C3 C15 3.742(4) . '4 645' ?
C16 H2 3.75(3) . '4 655' ?
C17 C10 3.747(3) . . ?
O3 O2 3.749(2) . '3 466' ?
C17 H13b 3.75(4) . '2 565' ?
C6 C9 3.760(3) . . ?
C9 H1 3.76(3) . . ?
C15 F3 3.764(3) . '3 566' ?
C13 H1 3.77(3) . '1 455' ?
C11 H13c 3.77(4) . . ?
C17 H16c 3.77(3) . '3 466' ?
F1 H7 3.78(3) . . ?
C10 H3 3.79(3) . '4 655' ?
C15 N1 3.795(3) . '3 566' ?
C6 H3 3.79(3) . . ?
C11 H7 3.80(3) . . ?
C1 C15 3.804(4) . '4 645' ?
C11 O5 3.805(3) . . ?
C7 C2 3.809(3) . . ?
C9 H15b 3.81(3) . '3 466' ?
C2 O4 3.811(3) . '4 645' ?
C15 H 3.81(3) . '3 566' ?
C12 O5 3.816(4) . 4 ?
C4 C7 3.818(4) . . ?
C13 O5 3.819(5) . 4 ?
C17 H16a 3.82(3) . '3 566' ?
C2 C16 3.821(4) . '4 645' ?
Br C13 3.823(3) . '4 545' ?
C3 F3 3.823(3) . '3 556' ?
C14 H16b 3.82(3) . . ?
C6 F3 3.825(3) . . ?
C17 O5 3.826(3) . '2 565' ?
C16 H1 3.83(3) . '4 655' ?
O1 H8 3.84(2) . . ?
F2 H1 3.84(3) . . ?
Br F3 3.8402(16) . . ?
C16 O3 3.846(4) . '3 566' ?
C13 H2 3.85(3) . '4 655' ?
C1 C16 3.854(4) . '4 645' ?
C2 F1 3.860(3) . '2 664' ?
C9 H12b 3.86(2) . . ?
C13 F3 3.865(4) . '2 564' ?
C9 H15b 3.87(3) . . ?
C3 H16c 3.87(3) . '1 545' ?
O4 O2 3.870(2) . . ?
N1 H16a 3.87(4) . '3 466' ?
C14 H16a 3.87(4) . . ?
C13 H4 3.88(3) . 4 ?
C16 O6 3.883(4) . '3 566' ?
F1 H15b 3.88(3) . '3 466' ?
C12 H1 3.89(3) . '1 455' ?
C2 H12a 3.89(3) . '4 645' ?
C11 H16a 3.89(4) . '3 466' ?
F2 H 3.90(3) . . ?
C4 F3 3.899(3) . '3 556' ?
C12 C15 3.904(4) . '1 455' ?
C17 O3 3.906(3) . '3 566' ?
C15 H 3.91(3) . . ?
C8 O6 3.912(3) . . ?
C10 H16c 3.91(3) . '4 645' ?
C5 N2 3.921(3) . . ?
C13 H15b 3.92(3) . '1 455' ?
N1 H16c 3.92(3) . '3 466' ?
C11 H13b 3.93(4) . . ?
C17 H15b 3.93(3) . '3 466' ?
C3 C13 3.934(4) . '4 645' ?
C6 O2 3.938(3) . . ?
Br H3 3.95(3) . '3 456' ?
O5 H15b 3.96(3) . '4 645' ?
C14 C4 3.961(3) . '4 655' ?
C13 H16b 3.96(3) . '4 545' ?
C12 N1 3.962(3) . '3 466' ?
N1 H1 3.96(3) . . ?
Br F2 3.9705(15) . . ?
C15 O5 3.973(3) . '4 655' ?
C8 O1 3.973(3) . . ?
C4 H7 3.97(3) . . ?
C15 H10 3.98(3) . '4 655' ?
C5 H8 3.99(2) . . ?
C1 H16c 3.99(3) . '4 645' ?
C11 N1 3.991(3) . '3 466' ?
C17 H1 3.99(3) . . ?
C2 H10 3.99(2) . . ?
C8 H15b 4.00(3) . '3 466' ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             976

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              19
_reflns_number_observed          ?
_reflns_d_resolution_high        .835
_reflns_d_resolution_low         10.763

_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_theta_min         4.1
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      100
_diffrn_radiation_source         'micro source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Bruker APEX-II CCD'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .028
_refine_ls_wR_factor_all         .031
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_shift/su_mean         .



#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================

#data_<structure> # but for xtal use the refln data is needed in same block



#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
