#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:14:48 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/34/7703445.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_7703445
loop_
_publ_author_name
'Landman, Iris R.'
'Suleymanov, Abdusalom A.'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Chadwick, F. Mark'
'Severin, Kay'
_publ_section_title
;
 Brønsted and Lewis acid adducts of triazenes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2317
_journal_page_last               2322
_journal_paper_doi               10.1039/d0dt00049c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H38 Cl2 N6 O4 Pd'
_chemical_formula_sum            'C28 H38 Cl2 N6 O4 Pd'
_chemical_formula_weight         699.94
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-14
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.576(4)
_cell_angle_beta                 106.738(4)
_cell_angle_gamma                90.520(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1628(4)
_cell_length_b                   8.4628(4)
_cell_length_c                   12.1951(6)
_cell_measurement_reflns_used    4060
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.7560
_cell_measurement_theta_min      5.2700
_cell_volume                     796.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -94.00   1.00    1.00    --  -43.01 -99.00  90.00   26
  2  ω   -121.00 -94.00   1.00    1.00    --  -43.01 -99.00   0.00   27
  3  ω    -67.00  27.00   1.00    1.00    --  -43.01  37.00  30.00   94
  4  ω    -66.00  31.00   1.00    1.00    --  -43.01  37.00 120.00   97
  5  ω      7.00  32.00   1.00    1.00    --   43.01 -99.00-150.00   25
  6  ω     39.00  98.00   1.00    1.00    --   43.01-125.00-180.00   59
  7  ω     29.00  64.00   1.00    1.00    --   43.01-125.00 -60.00   35
  8  ω    138.00 177.00   1.00    4.00    --  112.00  15.00  90.00   39
  9  ω     60.00  89.00   1.00    4.00    --  112.00  15.00  90.00   29
 10  ω    100.00 147.00   1.00    4.00    --  112.00 111.00  30.00   47
 11  ω     80.00 178.00   1.00    4.00    --  112.00  77.00-150.00   98
 12  ω     63.00 120.00   1.00    4.00    --  112.00 178.00 120.00   57
 13  ω     83.00 148.00   1.00    4.00    --  112.00  61.00 120.00   65
 14  ω     76.00 104.00   1.00    4.00    --  112.00 -94.00-180.00   28
 15  ω    129.00 178.00   1.00    4.00    --  112.00 111.00 -90.00   49
 16  ω     71.00  99.00   1.00    4.00    --  112.00-111.00 -90.00   28
 17  ω     69.00 112.00   1.00    4.00    --  112.00-111.00 -30.00   43
 18  ω     39.00  65.00   1.00    4.00    --  112.00-111.00 -90.00   26
 19  ω     80.00 113.00   1.00    4.00    --  112.00-111.00  30.00   33
 20  ω     42.00 135.00   1.00    4.00    --  112.00 -45.00-120.00   93
 21  ω     76.00 113.00   1.00    4.00    --  112.00-111.00  90.00   37
 22  ω     37.00 100.00   1.00    4.00    --  112.00-111.00 150.00   63
 23  ω    111.00 137.00   1.00    4.00    --  112.00  61.00 -60.00   26
 24  ω    142.00 168.00   1.00    4.00    --  112.00  61.00 -60.00   26
 25  ω     42.00  83.00   1.00    4.00    --  112.00-111.00-150.00   41
 26  ω    112.00 177.00   1.00    4.00    --  112.00  61.00 -30.00   65
 27  ω     52.00  79.00   1.00    4.00    --  112.00 -77.00-120.00   27
 28  ω    115.00 141.00   1.00    4.00    --  112.00 -77.00-120.00   26
 29  ω     95.00 122.00   1.00    4.00    --  112.00 -77.00   0.00   27
 30  ω    130.00 170.00   1.00    4.00    --  112.00 111.00-180.00   40
 31  ω     63.00  88.00   1.00    4.00    --  112.00 -77.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0161666000
_diffrn_orient_matrix_UB_12      0.1825390000
_diffrn_orient_matrix_UB_13      0.0113888000
_diffrn_orient_matrix_UB_21      -0.0653251000
_diffrn_orient_matrix_UB_22      -0.0144027000
_diffrn_orient_matrix_UB_23      -0.1330485000
_diffrn_orient_matrix_UB_31      -0.1855510000
_diffrn_orient_matrix_UB_32      -0.0216069000
_diffrn_orient_matrix_UB_33      0.0042600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.558
_diffrn_reflns_theta_min         3.833
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.588
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0354
_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)+(0.0492P)²+0.7322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3206
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00049c2.cif
_cod_data_source_block           il-2-250
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703444--7703450.cif.
;
_cod_database_code               7703445
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C28 H38 Cl2 N6 O4 Pd'
_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   0.631
_shelx_estimated_absorpt_t_min   0.121
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.946
_oxdiff_exptl_absorpt_empirical_full_min 0.624
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
Pd1 Pd 0.500000 1.000000 1.000000 0.02545(11) Uani 1 2 d S . P
Cl1 Cl 0.37434(9) 0.86537(8) 1.11226(6) 0.03180(16) Uani 1 1 d . . .
O1 O 0.1516(3) 0.9873(3) 0.82695(19) 0.0396(5) Uani 1 1 d . . .
O2 O 0.0572(3) 0.6473(3) 0.6817(2) 0.0474(6) Uani 1 1 d . . .
N1 N 0.3897(3) 0.8405(3) 0.8561(2) 0.0276(5) Uani 1 1 d . . .
N2 N 0.4427(3) 0.7229(3) 0.7953(2) 0.0277(5) Uani 1 1 d . . .
N3 N 0.5881(3) 0.6645(3) 0.8296(2) 0.0313(5) Uani 1 1 d . . .
C1 C 0.2252(4) 0.8766(4) 0.7928(3) 0.0311(6) Uani 1 1 d . . .
C2 C 0.1403(4) 0.7656(4) 0.6782(3) 0.0345(7) Uani 1 1 d . . .
C3 C 0.1556(4) 0.8152(4) 0.5705(3) 0.0352(7) Uani 1 1 d . . .
C4 C 0.0688(5) 0.7248(5) 0.4640(3) 0.0490(9) Uani 1 1 d . . .
H4 H -0.001216 0.632991 0.460922 0.059 Uiso 1 1 calc R U .
C5 C 0.0846(6) 0.7690(6) 0.3626(3) 0.0636(13) Uani 1 1 d . . .
H5 H 0.025103 0.707508 0.289904 0.076 Uiso 1 1 calc R U .
C6 C 0.1858(6) 0.9012(7) 0.3666(4) 0.0633(13) Uani 1 1 d . . .
H6 H 0.195896 0.931271 0.296708 0.076 Uiso 1 1 calc R U .
C7 C 0.2732(6) 0.9908(6) 0.4721(4) 0.0599(10) Uani 1 1 d . . .
H7 H 0.344040 1.081779 0.474634 0.072 Uiso 1 1 calc R U .
C8 C 0.2577(5) 0.9485(5) 0.5740(3) 0.0465(8) Uani 1 1 d . . .
H8 H 0.317088 1.010782 0.646354 0.056 Uiso 1 1 calc R U .
C9 C 0.7252(4) 0.7100(4) 0.9428(3) 0.0333(6) Uani 1 1 d . . .
H9 H 0.685416 0.801712 0.988601 0.040 Uiso 1 1 calc R U .
C10 C 0.8886(4) 0.7653(5) 0.9233(4) 0.0507(9) Uani 1 1 d . . .
H10A H 0.928738 0.678443 0.876503 0.076 Uiso 1 1 calc R U .
H10B H 0.975882 0.795852 0.998161 0.076 Uiso 1 1 calc R U .
H10C H 0.867606 0.857844 0.882363 0.076 Uiso 1 1 calc R U .
C11 C 0.7481(5) 0.5726(5) 1.0104(3) 0.0525(9) Uani 1 1 d . . .
H11A H 0.639804 0.545679 1.024647 0.079 Uiso 1 1 calc R U .
H11B H 0.836818 0.603286 1.084675 0.079 Uiso 1 1 calc R U .
H11C H 0.782721 0.479402 0.965951 0.079 Uiso 1 1 calc R U .
C12 C 0.6181(4) 0.5378(4) 0.7387(3) 0.0419(8) Uani 1 1 d . . .
H12 H 0.724831 0.484304 0.774181 0.050 Uiso 1 1 calc R U .
C13 C 0.4708(6) 0.4130(4) 0.6967(3) 0.0539(10) Uani 1 1 d . . .
H13A H 0.455833 0.367531 0.762777 0.081 Uiso 1 1 calc R U .
H13B H 0.495514 0.327860 0.640796 0.081 Uiso 1 1 calc R U .
H13C H 0.365620 0.462721 0.659344 0.081 Uiso 1 1 calc R U .
C14 C 0.6458(5) 0.6171(5) 0.6414(3) 0.0519(9) Uani 1 1 d . . .
H14A H 0.543159 0.672174 0.606655 0.078 Uiso 1 1 calc R U .
H14B H 0.668115 0.535521 0.582144 0.078 Uiso 1 1 calc R U .
H14C H 0.744115 0.694754 0.672379 0.078 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 0.0181 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'
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'
Pd Pd 0.1215 3.9337 '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 1 1 0.0460
0 -1 -2 0.0476
0 1 2 0.0525
-2 1 0 0.1582
2 1 0 0.3145
0 1 -2 0.0625
0 -2 1 0.0281
0 -1 2 0.0395
-1 0 1 0.1574
0 1 0 0.0364
-1 -1 -1 0.1115
1 -1 -2 0.2047
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
Cl1 Pd1 Cl1 180.00(3) 2_677 .
N1 Pd1 Cl1 91.80(7) . .
N1 Pd1 Cl1 91.80(7) 2_677 2_677
N1 Pd1 Cl1 88.20(7) . 2_677
N1 Pd1 Cl1 88.20(7) 2_677 .
N1 Pd1 N1 180.0 2_677 .
N2 N1 Pd1 135.28(18) . .
N2 N1 C1 109.0(2) . .
C1 N1 Pd1 114.67(18) . .
N3 N2 N1 123.6(2) . .
N2 N3 C9 128.5(2) . .
N2 N3 C12 111.7(2) . .
C12 N3 C9 119.7(2) . .
O1 C1 N1 122.2(3) . .
O1 C1 C2 120.9(3) . .
N1 C1 C2 116.9(2) . .
O2 C2 C1 117.8(3) . .
O2 C2 C3 124.5(3) . .
C3 C2 C1 117.6(3) . .
C4 C3 C2 119.5(3) . .
C8 C3 C2 121.0(3) . .
C8 C3 C4 119.5(4) . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.9(4) . .
C5 C4 H4 120.1 . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.3(4) . .
C6 C5 H5 119.9 . .
C5 C6 H6 119.9 . .
C5 C6 C7 120.1(4) . .
C7 C6 H6 119.9 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.2(5) . .
C8 C7 H7 119.9 . .
C3 C8 H8 120.0 . .
C7 C8 C3 120.0(4) . .
C7 C8 H8 120.0 . .
N3 C9 H9 107.8 . .
N3 C9 C10 110.7(3) . .
N3 C9 C11 109.8(3) . .
C10 C9 H9 107.8 . .
C10 C9 C11 112.9(3) . .
C11 C9 H9 107.8 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 H12 108.3 . .
N3 C12 C13 110.5(3) . .
N3 C12 C14 108.7(3) . .
C13 C12 H12 108.3 . .
C13 C12 C14 112.5(3) . .
C14 C12 H12 108.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl1 2.3404(7) 2_677
Pd1 Cl1 2.3404(7) .
Pd1 N1 2.018(2) 2_677
Pd1 N1 2.018(2) .
O1 C1 1.204(4) .
O2 C2 1.217(4) .
N1 N2 1.304(3) .
N1 C1 1.405(4) .
N2 N3 1.270(3) .
N3 C9 1.500(4) .
N3 C12 1.498(4) .
C1 C2 1.535(4) .
C2 C3 1.474(5) .
C3 C4 1.392(4) .
C3 C8 1.385(5) .
C4 H4 0.9500 .
C4 C5 1.384(6) .
C5 H5 0.9500 .
C5 C6 1.371(8) .
C6 H6 0.9500 .
C6 C7 1.382(7) .
C7 H7 0.9500 .
C7 C8 1.382(6) .
C8 H8 0.9500 .
C9 H9 1.0000 .
C9 C10 1.503(5) .
C9 C11 1.506(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12 1.0000 .
C12 C13 1.511(6) .
C12 C14 1.517(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
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
Pd1 N1 N2 N3 12.3(5)
Pd1 N1 C1 O1 -5.4(4)
Pd1 N1 C1 C2 176.0(2)
O1 C1 C2 O2 -90.8(4)
O1 C1 C2 C3 85.3(4)
O2 C2 C3 C4 1.0(5)
O2 C2 C3 C8 -177.7(3)
N1 N2 N3 C9 1.7(5)
N1 N2 N3 C12 -176.5(3)
N1 C1 C2 O2 87.8(3)
N1 C1 C2 C3 -96.1(3)
N2 N1 C1 O1 -175.5(3)
N2 N1 C1 C2 5.9(4)
N2 N3 C9 C10 -120.3(4)
N2 N3 C9 C11 114.4(4)
N2 N3 C12 C13 -52.7(4)
N2 N3 C12 C14 71.2(4)
C1 N1 N2 N3 179.4(3)
C1 C2 C3 C4 -174.8(3)
C1 C2 C3 C8 6.5(4)
C2 C3 C4 C5 -178.9(3)
C2 C3 C8 C7 178.6(3)
C3 C4 C5 C6 0.2(6)
C4 C3 C8 C7 -0.1(5)
C4 C5 C6 C7 0.2(6)
C5 C6 C7 C8 -0.6(7)
C6 C7 C8 C3 0.5(6)
C8 C3 C4 C5 -0.2(5)
C9 N3 C12 C13 129.0(3)
C9 N3 C12 C14 -107.1(3)
C12 N3 C9 C10 57.7(4)
C12 N3 C9 C11 -67.6(4)
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
0.0000 1.0000 1.0000 0.1939 -0.1475 -0.0173
-0.0000 -1.0000 -2.0000 -0.2053 0.2805 0.0131
0.0000 1.0000 2.0000 0.2053 -0.2805 -0.0131
-2.0000 1.0000 -0.0000 0.2149 0.1162 0.3495
2.0000 1.0000 -0.0000 0.1502 -0.1451 -0.3927
-0.0000 1.0000 -2.0000 0.1598 0.2517 -0.0301
-0.0000 -2.0000 1.0000 -0.3537 -0.1042 0.0475
0.0000 -1.0000 2.0000 -0.1598 -0.2517 0.0301
-1.0000 0.0000 1.0000 0.0276 -0.0677 0.1898
0.0000 1.0000 -0.0000 0.1825 -0.0144 -0.0216
-1.0000 -1.0000 -1.0000 -0.1778 0.2128 0.2029
1.0000 -1.0000 -2.0000 -0.2215 0.2152 -0.1725
