#------------------------------------------------------------------------------
#$Date: 2023-03-10 01:52:43 +0200 (Fri, 10 Mar 2023) $
#$Revision: 281784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712560
loop_
_publ_author_name
'Icsel, Ceyda'
'Yilmaz, Veysel T.'
'Aygün, Muhittin'
'Erkisa, Merve'
'Ulukaya, Engin'
_publ_section_title
;
 Water-soluble copper(II) 5-fluorouracil complexes bearing polypyridyl
 co-ligands: Synthesis, structures and anticancer activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00363A
_journal_year                    2023
_chemical_formula_moiety         'C19 H13 Cl Cu F N5 O2'
_chemical_formula_sum            'C19 H13 Cl Cu F N5 O2'
_chemical_formula_weight         461.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.472(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6071(9)
_cell_length_b                   13.0317(14)
_cell_length_c                   12.3107(11)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0360
_cell_measurement_theta_min      3.8400
_cell_volume                     1861.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  49.00   1.00   10.10    --   20.23 -99.00  90.00   44
  2  ω    -21.00  11.00   1.00   10.10    --  -22.26 -99.00 -30.00   32
  3  ω    -20.00  21.00   1.00   10.10    --  -22.26 -99.00-180.00   41
  4  ω    -95.00  20.00   1.00   10.10    --  -22.26   0.00   0.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0196027000
_diffrn_orient_matrix_UB_12      -0.0325403000
_diffrn_orient_matrix_UB_13      -0.0428423000
_diffrn_orient_matrix_UB_21      -0.0320613000
_diffrn_orient_matrix_UB_22      0.0412717000
_diffrn_orient_matrix_UB_23      -0.0230796000
_diffrn_orient_matrix_UB_31      0.0481716000
_diffrn_orient_matrix_UB_32      0.0142783000
_diffrn_orient_matrix_UB_33      -0.0308781000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7139
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+0.2973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2856
_reflns_number_total             3800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00363a2.cif
_cod_data_source_block           Compound_V
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712560
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C19 H13 Cl Cu F N5 O2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.695
_shelx_estimated_absorpt_t_min   0.594
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.886
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78715(3) 0.71910(3) 0.56840(3) 0.03063(15) Uani 1 1 d . . . . .
Cl1 Cl 0.83116(8) 0.72231(8) 0.37067(7) 0.0437(3) Uani 1 1 d . . . . .
F1 F 0.42938(19) 0.9103(2) 0.37948(18) 0.0752(9) Uani 1 1 d . . . . .
O1 O 0.6111(2) 0.7218(2) 0.72591(19) 0.0449(7) Uani 1 1 d . . . . .
O2 O 0.3108(2) 0.8940(3) 0.5702(2) 0.0678(10) Uani 1 1 d . . . . .
N1 N 0.6291(2) 0.7704(2) 0.5512(2) 0.0318(7) Uani 1 1 d . . . . .
N2 N 0.4615(2) 0.8055(2) 0.6444(2) 0.0378(7) Uani 1 1 d . . . . .
H2 H 0.423630 0.798261 0.703029 0.045 Uiso 1 1 calc R U . . .
N3 N 0.8666(2) 0.8554(2) 0.6061(2) 0.0342(7) Uani 1 1 d . . . . .
N4 N 0.9374(2) 0.6699(2) 0.6190(2) 0.0314(6) Uani 1 1 d . . . . .
N5 N 0.7566(3) 0.5631(2) 0.5825(2) 0.0392(7) Uani 1 1 d . . . . .
C1 C 0.5713(3) 0.7634(3) 0.6447(3) 0.0308(8) Uani 1 1 d . . . . .
C2 C 0.4062(3) 0.8576(3) 0.5609(3) 0.0410(9) Uani 1 1 d . . . . .
C3 C 0.4758(3) 0.8613(3) 0.4666(3) 0.0411(9) Uani 1 1 d . . . . .
C4 C 0.5803(3) 0.8198(3) 0.4655(3) 0.0380(9) Uani 1 1 d . . . . .
H4 H 0.622067 0.825058 0.402251 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8220(3) 0.9492(3) 0.6013(3) 0.0452(10) Uani 1 1 d . . . . .
H5 H 0.744285 0.956238 0.582485 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8853(4) 1.0362(3) 0.6226(3) 0.0530(11) Uani 1 1 d . . . . .
H6 H 0.850910 1.100550 0.618913 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9994(4) 1.0265(3) 0.6494(3) 0.0557(11) Uani 1 1 d . . . . .
H7 H 1.043814 1.084436 0.664515 0.067 Uiso 1 1 calc R U . . .
C8 C 1.0483(3) 0.9307(3) 0.6537(3) 0.0475(10) Uani 1 1 d . . . . .
H8 H 1.126502 0.923111 0.670301 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9803(3) 0.8455(3) 0.6333(3) 0.0344(8) Uani 1 1 d . . . . .
C10 C 1.0206(3) 0.7389(3) 0.6391(3) 0.0342(8) Uani 1 1 d . . . . .
C11 C 1.1309(3) 0.7068(3) 0.6668(3) 0.0471(10) Uani 1 1 d . . . . .
H11 H 1.189223 0.754128 0.681381 0.056 Uiso 1 1 calc R U . . .
C12 C 1.1521(3) 0.6029(4) 0.6721(3) 0.0505(11) Uani 1 1 d . . . . .
H12 H 1.226373 0.579994 0.688748 0.061 Uiso 1 1 calc R U . . .
C13 C 1.0656(3) 0.5324(3) 0.6534(3) 0.0454(10) Uani 1 1 d . . . . .
H13 H 1.080040 0.462408 0.658827 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9562(3) 0.5689(3) 0.6263(3) 0.0345(8) Uani 1 1 d . . . . .
C15 C 0.8516(3) 0.5077(3) 0.6070(3) 0.0353(8) Uani 1 1 d . . . . .
C16 C 0.8477(4) 0.4021(3) 0.6175(3) 0.0508(10) Uani 1 1 d . . . . .
H16 H 0.914370 0.365013 0.633771 0.061 Uiso 1 1 calc R U . . .
C17 C 0.7444(4) 0.3532(3) 0.6035(4) 0.0638(12) Uani 1 1 d . . . . .
H17 H 0.739993 0.282223 0.610172 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6470(4) 0.4096(4) 0.5795(4) 0.0669(13) Uani 1 1 d . . . . .
H18 H 0.575746 0.377602 0.570811 0.080 Uiso 1 1 calc R U . . .
C19 C 0.6571(4) 0.5147(3) 0.5687(3) 0.0534(11) Uani 1 1 d . . . . .
H19 H 0.591493 0.552874 0.551014 0.064 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 11 -14 0.1356
11 -10 8 0.1982
16 -4 0 0.1773
7 -7 -15 0.1495
13 10 -5 0.1629
9 14 4 0.1954
-11 0 13 0.1644
-16 0 5 0.1087
11 -13 -3 0.1341
-7 17 -1 0.1974
-1 0 17 0.2157
1 0 -17 0.1210
15 6 3 0.1786
-14 10 2 0.1309
13 -12 1 0.1468
6 -15 7 0.2135
-11 -14 1 0.2123
2 10 14 0.2183
-8 5 -14 0.1681
-14 0 10 0.1384
15 8 2 0.1641
-3 2 17 0.1981
-15 -5 5 0.1311
6 17 2 0.1957
12 2 11 0.2211
-8 -7 -14 0.1952
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
N1 Cu1 Cl1 95.94(8) . . ?
N1 Cu1 N3 98.25(12) . . ?
N1 Cu1 N5 100.52(12) . . ?
N3 Cu1 Cl1 95.98(8) . . ?
N3 Cu1 N5 155.29(11) . . ?
N4 Cu1 Cl1 96.49(8) . . ?
N4 Cu1 N1 167.54(11) . . ?
N4 Cu1 N3 79.53(12) . . ?
N4 Cu1 N5 78.67(12) . . ?
N5 Cu1 Cl1 97.91(8) . . ?
C1 N1 Cu1 111.7(2) . . ?
C4 N1 Cu1 128.4(2) . . ?
C4 N1 C1 119.4(3) . . ?
C1 N2 H2 116.3 . . ?
C2 N2 H2 116.3 . . ?
C2 N2 C1 127.4(3) . . ?
C5 N3 Cu1 127.9(3) . . ?
C5 N3 C9 118.2(3) . . ?
C9 N3 Cu1 113.7(2) . . ?
C10 N4 Cu1 118.3(2) . . ?
C14 N4 Cu1 119.3(3) . . ?
C14 N4 C10 122.2(3) . . ?
C15 N5 Cu1 113.8(2) . . ?
C19 N5 Cu1 127.4(3) . . ?
C19 N5 C15 118.8(3) . . ?
O1 C1 N1 122.9(3) . . ?
O1 C1 N2 120.5(3) . . ?
N1 C1 N2 116.6(3) . . ?
O2 C2 N2 122.1(3) . . ?
O2 C2 C3 126.7(3) . . ?
N2 C2 C3 111.1(3) . . ?
F1 C3 C2 116.0(3) . . ?
C4 C3 F1 122.1(3) . . ?
C4 C3 C2 121.9(3) . . ?
N1 C4 H4 118.3 . . ?
C3 C4 N1 123.5(3) . . ?
C3 C4 H4 118.3 . . ?
N3 C5 H5 118.5 . . ?
N3 C5 C6 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
N3 C9 C8 121.0(3) . . ?
N3 C9 C10 114.1(3) . . ?
C8 C9 C10 124.9(3) . . ?
N4 C10 C9 113.6(3) . . ?
N4 C10 C11 120.2(4) . . ?
C11 C10 C9 126.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(4) . . ?
C14 C13 H13 120.9 . . ?
N4 C14 C13 119.9(4) . . ?
N4 C14 C15 113.0(3) . . ?
C13 C14 C15 127.0(3) . . ?
N5 C15 C14 114.5(3) . . ?
N5 C15 C16 121.7(4) . . ?
C16 C15 C14 123.7(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(4) . . ?
C19 C18 H18 120.7 . . ?
N5 C19 C18 122.3(4) . . ?
N5 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
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
Cu1 Cl1 2.5004(9) . ?
Cu1 N1 1.959(3) . ?
Cu1 N3 2.049(3) . ?
Cu1 N4 1.946(3) . ?
Cu1 N5 2.072(3) . ?
F1 C3 1.348(4) . ?
O1 C1 1.218(4) . ?
O2 C2 1.213(4) . ?
N1 C1 1.350(4) . ?
N1 C4 1.348(4) . ?
N2 H2 0.8600 . ?
N2 C1 1.387(4) . ?
N2 C2 1.376(4) . ?
N3 C5 1.329(5) . ?
N3 C9 1.359(4) . ?
N4 C10 1.338(4) . ?
N4 C14 1.337(4) . ?
N5 C15 1.345(4) . ?
N5 C19 1.324(5) . ?
C2 C3 1.432(5) . ?
C3 C4 1.329(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(5) . ?
C9 C10 1.467(5) . ?
C10 C11 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(5) . ?
C14 C15 1.467(5) . ?
C15 C16 1.383(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 0.86 2.37 3.224(3) 176.3 4_576 yes
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
Cu1 N1 C1 O1 -5.9(4) . . . . ?
Cu1 N1 C1 N2 174.8(2) . . . . ?
Cu1 N1 C4 C3 -172.5(3) . . . . ?
Cu1 N3 C5 C6 -176.1(3) . . . . ?
Cu1 N3 C9 C8 175.5(3) . . . . ?
Cu1 N3 C9 C10 -4.9(4) . . . . ?
Cu1 N4 C10 C9 7.7(4) . . . . ?
Cu1 N4 C10 C11 -174.9(2) . . . . ?
Cu1 N4 C14 C13 174.6(2) . . . . ?
Cu1 N4 C14 C15 -7.4(4) . . . . ?
Cu1 N5 C15 C14 4.0(4) . . . . ?
Cu1 N5 C15 C16 -178.8(3) . . . . ?
Cu1 N5 C19 C18 179.6(3) . . . . ?
F1 C3 C4 N1 179.9(4) . . . . ?
O2 C2 C3 F1 -0.3(7) . . . . ?
O2 C2 C3 C4 179.1(4) . . . . ?
N2 C2 C3 F1 179.7(3) . . . . ?
N2 C2 C3 C4 -1.0(6) . . . . ?
N3 C5 C6 C7 0.5(6) . . . . ?
N3 C9 C10 N4 -1.4(4) . . . . ?
N3 C9 C10 C11 -178.7(3) . . . . ?
N4 C10 C11 C12 0.4(5) . . . . ?
N4 C14 C15 N5 1.7(4) . . . . ?
N4 C14 C15 C16 -175.4(3) . . . . ?
N5 C15 C16 C17 -0.6(6) . . . . ?
C1 N1 C4 C3 -1.3(6) . . . . ?
C1 N2 C2 O2 -177.9(4) . . . . ?
C1 N2 C2 C3 2.2(5) . . . . ?
C2 N2 C1 O1 177.7(4) . . . . ?
C2 N2 C1 N1 -2.9(5) . . . . ?
C2 C3 C4 N1 0.6(7) . . . . ?
C4 N1 C1 O1 -178.4(3) . . . . ?
C4 N1 C1 N2 2.2(5) . . . . ?
C5 N3 C9 C8 -1.0(5) . . . . ?
C5 N3 C9 C10 178.6(3) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 N3 1.8(6) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 N4 178.1(3) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 N3 C5 C6 -0.2(5) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C10 N4 C14 C13 -1.4(5) . . . . ?
C10 N4 C14 C15 176.7(3) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 N4 0.0(5) . . . . ?
C12 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 N5 179.6(3) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C14 N4 C10 C9 -176.3(3) . . . . ?
C14 N4 C10 C11 1.1(5) . . . . ?
C14 C15 C16 C17 176.3(4) . . . . ?
C15 N5 C19 C18 0.6(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 N5 -1.3(7) . . . . ?
C19 N5 C15 C14 -176.9(3) . . . . ?
C19 N5 C15 C16 0.3(5) . . . . ?
loop_
_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
1.9921 11.0052 -13.9701 0.2013 0.7128 0.6845
10.9983 -10.0296 7.9800 -0.2311 -0.9507 0.1402
15.9922 -4.0367 -0.0024 -0.1820 -0.6793 0.7128
6.9824 -6.9765 -14.9973 0.7327 -0.1657 0.6998
12.9948 9.9586 -4.9763 -0.3656 0.1092 0.9218
9.0052 13.9443 4.0217 -0.8026 0.1940 0.5087
-10.9852 0.0030 12.9865 -0.3411 0.0526 -0.9301
-15.9897 0.0330 4.9918 0.0985 0.3988 -0.9239
10.9883 -13.0021 -3.0159 0.3369 -0.8193 0.4368
-6.9915 16.9929 -0.9733 -0.3742 0.9479 -0.0641
-0.9859 -0.0322 16.9858 -0.7073 -0.3617 -0.5724
0.9859 0.0322 -16.9858 0.7073 0.3617 0.5724
14.9989 5.9433 3.0111 -0.6164 -0.3051 0.7144
-13.9891 10.0172 2.0111 -0.1379 0.8155 -0.5929
12.9911 -12.0174 0.9830 0.0943 -0.9352 0.4239
5.9975 -15.0058 6.9714 0.0721 -0.9725 -0.1406
-11.0003 -13.9492 0.9736 0.6278 -0.2455 -0.7591
2.0144 9.9493 14.0053 -0.9633 0.0228 -0.1934
-8.0063 5.0421 -13.9824 0.5919 0.7875 0.1181
-13.9865 0.0173 9.9882 -0.1543 0.2186 -0.9819
14.9989 7.9421 2.0152 -0.6388 -0.1996 0.7737
-2.9843 1.9699 16.9885 -0.7334 -0.2151 -0.6402
-14.9921 -4.9614 4.9840 0.2418 0.1609 -0.9469
6.0059 16.9516 2.0275 -0.7562 0.4603 0.4687
12.0050 1.9416 10.9973 -0.7697 -0.5586 0.2664
-8.0109 -6.9380 -14.0019 0.9827 0.2937 -0.0526
