#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:08:23 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250330.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_7250330
loop_
_publ_author_name
'Mohan, Sharath'
'Valkonen, Arto'
'Rissanen, Kari'
'Ward, Jas S.'
_publ_section_title
;
 Hierarchical iodine(i) complexes of nicotinamide
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3295
_journal_page_last               3301
_journal_paper_doi               10.1039/D5CE00339C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H12 I N4 O2, 4(C6 H6 N2 O), F6 P'
_chemical_formula_sum            'C36 H36 F6 I N12 O6 P'
_chemical_formula_weight         1004.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                91.1670(10)
_cell_angle_beta                 96.5660(10)
_cell_angle_gamma                99.1620(10)
_cell_formula_units_Z            1
_cell_length_a                   7.81850(10)
_cell_length_b                   8.91310(10)
_cell_length_c                   14.4394(3)
_cell_measurement_reflns_used    17105
_cell_measurement_temperature    119.81(10)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      3.1090
_cell_volume                     986.12(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.81(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_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    107.00 167.00   0.50    0.05    --  102.01  77.00 120.00  120
  2  ω    113.00 139.00   0.50    0.05    --  102.01  77.00  60.00   52
  3  ω     28.00 120.00   0.50    0.05    --   52.40  77.00 -60.00  184
  4  ω     42.00 133.00   0.50    0.05    --   66.00  77.00-140.98  182
  5  ω     63.00 167.00   0.50    0.05    --  102.01  19.00 -60.00  208
  6  ω     63.00 175.00   0.50    0.05    --  102.01  19.00-180.00  224
  7  ω     27.00  52.00   0.50    0.05    --  102.01 -38.00-180.00   50
  8  ω     52.00  77.00   0.50    0.05    --  102.01 -57.00 -60.00   50
  9  ω     57.00 127.00   0.50    0.05    --  102.01 -77.00  90.00  140
 10  ω     29.00  71.00   0.50    0.05    --  102.01 -57.00  90.00   84
 11  ω     26.00  51.00   0.50    0.05    --  102.01 -38.00   0.00   50
 12  ω     26.00  52.00   0.50    0.05    --  102.01 -38.00  30.00   52
 13  ω     25.00  50.00   0.50    0.05    --  102.01 -38.00 -60.00   50
 14  ω     32.00  58.00   0.50    0.05    --  102.01 -57.00-180.00   52
 15  ω     62.00 164.00   0.50    0.05    --  102.01 152.00 -64.00  204
 16  ω     82.00 173.00   0.50    0.05    --  102.01 122.00 134.00  182
 17  ω     26.00  51.00   0.50    0.05    --  102.01 -38.00 150.00   50
 18  ω     80.00 105.00   0.50    0.05    --  102.01 -99.00  30.00   50
 19  ω     17.00 103.00   0.50    0.05    --   52.40-122.00  53.00  172
 20  ω     50.00 107.00   0.50    0.05    --  102.01-125.00 -30.00  114
 21  ω     31.00 110.00   0.50    0.05    --  102.01-122.00  53.00  158
 22  ω     36.00  97.00   0.50    0.05    --  102.01 -99.00 -30.00  122
 23  ω     47.00  76.00   0.50    0.05    --  102.01 -99.00 -90.00   58
 24  ω     60.00 111.00   0.50    0.05    --  102.01-125.00 -90.00  102
 25  ω     34.00 130.00   0.50    0.05    --  102.01-152.00-107.00  192
 26  ω     39.00  68.00   0.50    0.05    --  102.01 -99.00-180.00   58
 27  ω     33.00 123.00   0.50    0.05    --   52.40-152.00-107.00  180
 28  ω     36.00  65.00   0.50    0.05    --  102.01 -99.00  30.00   58
 29  ω     52.00 106.00   0.50    0.05    --  102.01 -99.00  60.00  108
 30  ω     53.00 106.00   0.50    0.05    --  102.01 -99.00  90.00  106
 31  ω   -116.00 -80.00   0.50    0.05    --  -95.50 -68.00 -97.11   72
 32  ω   -158.00 -76.00   0.50    0.05    --  -87.67-122.00  53.00  164
 33  ω   -122.00 -76.00   0.50    0.05    --  -51.53-122.00  53.00   92
 34  ω   -120.00 -55.00   0.50    0.05    --  -51.53-152.00-107.00  130
 35  ω   -158.00 -74.00   0.50    0.05    --  -87.67-125.00-180.00  168
 36  ω   -164.00-128.00   0.50    0.05    --  -95.50 -68.00 -97.11   72
 37  ω    -54.00 -13.00   0.50    0.05    --  -87.67  57.00 120.00   82
 38  ω    -53.00 -13.00   0.50    0.05    --  -87.67  57.00 150.00   80
 39  ω    -47.00 -13.00   0.50    0.05    --  -87.67  57.00  90.00   68
 40  ω     -3.00  25.00   0.50    0.05    --  -51.53  19.00 150.00   56
 41  ω     -3.00  25.00   0.50    0.05    --  -51.53  19.00 -60.00   56
 42  ω   -122.00 -27.00   0.50    0.05    --  -51.53 152.00 -64.00  190
 43  ω   -130.00 -27.00   0.50    0.05    --  -87.67 152.00 -64.00  206
 44  ω   -102.00 -11.00   0.50    0.05    --  -51.53 122.00 134.00  182
 45  ω   -110.00 -17.00   0.50    0.05    --  -87.67 122.00 134.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2006984000
_diffrn_orient_matrix_UB_12      -0.0247234000
_diffrn_orient_matrix_UB_13      -0.0071720000
_diffrn_orient_matrix_UB_21      0.0109467000
_diffrn_orient_matrix_UB_22      0.0231750000
_diffrn_orient_matrix_UB_23      0.1066632000
_diffrn_orient_matrix_UB_31      0.0029845000
_diffrn_orient_matrix_UB_32      0.1719032000
_diffrn_orient_matrix_UB_33      -0.0111032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.475
_diffrn_reflns_theta_min         3.083
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone/pentane'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+0.6284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4006
_reflns_number_total             4006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00339c2.cif
_cod_data_source_block           3_4nico
_cod_depositor_comments
'Adding full bibliography for 7250325--7250334.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7250330
_shelxl_version_number           2014/6
_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   0.810
_shelx_estimated_absorpt_t_min   0.471
_diffrn_oxdiff_digest_frames
;
01674e6d7018a77eb360cef31db82f62e605216a2ec
;
_diffrn_oxdiff_digest_hkl
;
01608d3beb255856f90595e94ab327400afd5a
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C22(H22), C24(H24), C25(H25), C26(H26),
 C32(H32), C34(H34), C35(H35), C36(H36)
;
_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 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.929
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.0000 0.5000 0.5000 0.01892(5) Uani 1 2 d S T P . .
N1 N -0.10835(18) 0.61394(15) 0.37344(9) 0.0195(3) Uani 1 1 d . . . . .
C2 C -0.0763(2) 0.56946(18) 0.28874(11) 0.0185(3) Uani 1 1 d . . . . .
H2 H -0.0126 0.4880 0.2834 0.022 Uiso 1 1 calc R . . . .
C3 C -0.1336(2) 0.63932(17) 0.20880(11) 0.0174(3) Uani 1 1 d . . . . .
C4 C -0.2292(2) 0.75664(18) 0.21803(12) 0.0201(3) Uani 1 1 d . . . . .
H4 H -0.2712 0.8063 0.1646 0.024 Uiso 1 1 calc R . . . .
C5 C -0.2626(2) 0.80028(19) 0.30612(12) 0.0226(3) Uani 1 1 d . . . . .
H5 H -0.3279 0.8801 0.3133 0.027 Uiso 1 1 calc R . . . .
C6 C -0.2006(2) 0.72750(19) 0.38300(12) 0.0221(3) Uani 1 1 d . . . . .
H6 H -0.2230 0.7577 0.4433 0.027 Uiso 1 1 calc R . . . .
C7 C -0.0870(2) 0.58029(18) 0.11805(11) 0.0191(3) Uani 1 1 d . . . . .
O8 O -0.0337(2) 0.45855(14) 0.11523(9) 0.0315(3) Uani 1 1 d . . . . .
N9 N -0.1026(2) 0.66542(19) 0.04428(11) 0.0312(4) Uani 1 1 d . . . . .
H9A H -0.066(3) 0.632(3) -0.0038(18) 0.037 Uiso 1 1 d R . . . .
H9B H -0.145(3) 0.743(3) 0.0470(17) 0.037 Uiso 1 1 d R . . . .
N21 N 0.3459(2) 0.59609(17) 0.24529(11) 0.0276(3) Uani 1 1 d . . . . .
C22 C 0.3980(2) 0.5040(2) 0.31063(12) 0.0240(3) Uani 1 1 d . . . . .
H22 H 0.3813 0.5260 0.3733 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4752(2) 0.37785(18) 0.29278(12) 0.0207(3) Uani 1 1 d . . . . .
C24 C 0.4971(2) 0.3442(2) 0.20067(13) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.5490 0.2590 0.1853 0.031 Uiso 1 1 calc R . . . .
C25 C 0.4417(2) 0.4373(2) 0.13210(13) 0.0279(4) Uani 1 1 d . . . . .
H25 H 0.4543 0.4166 0.0686 0.033 Uiso 1 1 calc R . . . .
C26 C 0.3676(2) 0.5615(2) 0.15690(13) 0.0281(4) Uani 1 1 d . . . . .
H26 H 0.3305 0.6249 0.1091 0.034 Uiso 1 1 calc R . . . .
C27 C 0.5285(2) 0.28641(19) 0.37377(12) 0.0224(3) Uani 1 1 d . . . . .
O28 O 0.46874(17) 0.29952(15) 0.44844(9) 0.0309(3) Uani 1 1 d . . . . .
N29 N 0.6396(2) 0.19088(18) 0.36021(12) 0.0274(3) Uani 1 1 d . . . . .
H29A H 0.670(3) 0.140(3) 0.4052(18) 0.033 Uiso 1 1 d R . . . .
H29B H 0.707(3) 0.201(3) 0.3154(17) 0.033 Uiso 1 1 d R . . . .
N31 N 1.0486(2) -0.16009(17) 0.73105(11) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.9589(2) -0.09853(19) 0.66131(13) 0.0255(4) Uani 1 1 d . . . . .
H32 H 0.9797 -0.1204 0.5993 0.031 Uiso 1 1 calc R . . . .
C33 C 0.8368(2) -0.00430(18) 0.67423(12) 0.0209(3) Uani 1 1 d . . . . .
C34 C 0.8047(2) 0.0249(2) 0.76501(13) 0.0247(3) Uani 1 1 d . . . . .
H34 H 0.7211 0.0872 0.7769 0.030 Uiso 1 1 calc R . . . .
C35 C 0.8965(2) -0.0380(2) 0.83784(13) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.8773 -0.0191 0.9005 0.032 Uiso 1 1 calc R . . . .
C36 C 1.0165(2) -0.1289(2) 0.81813(13) 0.0267(4) Uani 1 1 d . . . . .
H36 H 1.0793 -0.1712 0.8686 0.032 Uiso 1 1 calc R . . . .
C37 C 0.7491(2) 0.06026(18) 0.59004(12) 0.0222(3) Uani 1 1 d . . . . .
O38 O 0.76378(19) 0.01254(15) 0.51080(9) 0.0319(3) Uani 1 1 d . . . . .
N39 N 0.6570(2) 0.17002(18) 0.60526(12) 0.0270(3) Uani 1 1 d . . . . .
H39A H 0.601(3) 0.205(3) 0.5574(17) 0.032 Uiso 1 1 d R . . . .
H39B H 0.666(3) 0.212(3) 0.6577(18) 0.032 Uiso 1 1 d R . . . .
P101 P 0.5000 0.0000 0.0000 0.02119(12) Uani 1 2 d S T P . .
F102 F 0.52037(18) 0.00113(14) 0.11127(7) 0.0397(3) Uani 1 1 d . . . . .
F103 F 0.6418(2) -0.11061(18) 0.00084(9) 0.0555(4) Uani 1 1 d . . . . .
F104 F 0.6490(2) 0.14230(18) 0.00306(12) 0.0686(5) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
0 0 9 0.0154
0 0 -9 0.0154
3 -4 5 0.0300
-4 4 -1 0.0492
-4 -3 0 0.0544
3 4 0 0.0568
-2 6 -1 0.0525
4 -4 1 0.0365
0 0 -9 0.0144
0 3 7 0.0359
0 0 9 0.0136
-2 2 9 0.0182
1 3 -8 0.0369
3 -3 -8 0.0363
-3 4 5 0.0375
-2 -3 7 0.0487
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 I1 N1 180.0 2_566 . ?
C2 N1 I1 119.10(11) . . ?
C2 N1 C6 120.46(14) . . ?
C6 N1 I1 120.42(11) . . ?
N1 C2 C3 121.66(14) . . ?
C2 C3 C4 118.24(15) . . ?
C2 C3 C7 116.53(14) . . ?
C4 C3 C7 125.23(14) . . ?
C5 C4 C3 119.32(15) . . ?
C6 C5 C4 119.72(15) . . ?
N1 C6 C5 120.58(15) . . ?
O8 C7 C3 119.53(14) . . ?
O8 C7 N9 122.63(15) . . ?
N9 C7 C3 117.83(14) . . ?
C22 N21 C26 117.03(15) . . ?
N21 C22 C23 124.13(16) . . ?
C22 C23 C24 117.94(16) . . ?
C22 C23 C27 117.88(15) . . ?
C24 C23 C27 124.18(15) . . ?
C25 C24 C23 118.58(16) . . ?
C24 C25 C26 119.26(17) . . ?
N21 C26 C25 123.05(17) . . ?
O28 C27 C23 120.19(15) . . ?
O28 C27 N29 122.85(17) . . ?
N29 C27 C23 116.96(16) . . ?
C32 N31 C36 117.21(15) . . ?
N31 C32 C33 123.90(17) . . ?
C32 C33 C37 118.34(15) . . ?
C34 C33 C32 117.72(16) . . ?
C34 C33 C37 123.93(15) . . ?
C35 C34 C33 118.99(16) . . ?
C36 C35 C34 119.07(17) . . ?
N31 C36 C35 123.09(17) . . ?
O38 C37 C33 120.50(15) . . ?
O38 C37 N39 122.66(16) . . ?
N39 C37 C33 116.83(15) . . ?
F102 P101 F102 180.0 2_655 . ?
F102 P101 F103 90.85(6) 2_655 . ?
F102 P101 F103 90.85(6) . 2_655 ?
F102 P101 F103 89.15(6) 2_655 2_655 ?
F103 P101 F102 89.15(6) . . ?
F103 P101 F103 180.0 . 2_655 ?
F104 P101 F102 89.52(8) 2_655 . ?
F104 P101 F102 89.52(8) . 2_655 ?
F104 P101 F102 90.48(8) . . ?
F104 P101 F102 90.48(8) 2_655 2_655 ?
F104 P101 F103 89.87(10) . 2_655 ?
F104 P101 F103 89.87(10) 2_655 . ?
F104 P101 F103 90.13(10) . . ?
F104 P101 F103 90.13(10) 2_655 2_655 ?
F104 P101 F104 180.0 . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.2547(13) 2_566 ?
I1 N1 2.2548(13) . ?
N1 C2 1.341(2) . ?
N1 C6 1.346(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.391(2) . ?
C3 C7 1.507(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.376(2) . ?
C7 O8 1.224(2) . ?
C7 N9 1.326(2) . ?
N21 C22 1.334(2) . ?
N21 C26 1.343(2) . ?
C22 C23 1.391(2) . ?
C23 C24 1.393(2) . ?
C23 C27 1.497(2) . ?
C24 C25 1.381(3) . ?
C25 C26 1.387(3) . ?
C27 O28 1.234(2) . ?
C27 N29 1.336(2) . ?
N31 C32 1.338(2) . ?
N31 C36 1.342(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.390(2) . ?
C33 C37 1.497(2) . ?
C34 C35 1.384(3) . ?
C35 C36 1.383(3) . ?
C37 O38 1.236(2) . ?
C37 N39 1.333(2) . ?
P101 F102 1.5960(11) 2_655 ?
P101 F102 1.5960(11) . ?
P101 F103 1.5960(11) . ?
P101 F103 1.5960(11) 2_655 ?
P101 F104 1.5759(13) . ?
P101 F104 1.5759(13) 2_655 ?
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
0.1075 -0.4111 9.2825 -0.0780 0.9818 -0.1734
-0.1075 0.4111 -9.2825 0.0780 -0.9818 0.1734
2.9696 -3.5186 5.3407 -0.5473 0.5206 -0.6553
-3.6067 4.4991 -1.3899 0.6226 -0.0835 0.7781
-3.6117 -3.3194 0.1223 0.8060 -0.1034 -0.5828
3.2470 3.7792 -0.2638 -0.7432 0.0950 0.6623
-1.5584 5.6595 -1.3195 0.1823 -0.0266 0.9829
3.7666 -4.3217 1.3786 -0.6590 0.0881 -0.7470
-0.0281 -0.3096 -9.2638 0.0797 -0.9956 0.0496
-0.3471 3.4006 7.3829 -0.0674 0.8625 0.5016
0.0727 -0.0697 9.2910 -0.0795 0.9902 -0.1149
-1.6665 1.8831 8.6532 0.2258 0.9484 0.2227
0.9041 2.7905 -8.1685 -0.1919 -0.7967 0.5731
2.9958 -2.9979 -7.9964 -0.4698 -0.8896 -0.4176
-2.9967 3.9977 4.9987 0.4667 0.5930 0.6228
-1.9965 -2.9992 6.9960 0.4247 0.6549 -0.5992
