#------------------------------------------------------------------------------
#$Date: 2022-02-16 01:09:08 +0100 (Wed 16 de Feb de 2022) $
#$Revision: 272986 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/95/7709536.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_7709536
loop_
_publ_author_name
'Pflock, Stephan'
'Langer, Frauke'
'Reil, Michaela'
'Strinitz, Lisa'
'Lorenz, Rebecca'
'Hübner, Eike G.'
'Burzlaff, Nicolai'
_publ_section_title
;
   p-Block metal complexes with bis(pyrazol-1-yl)acetato ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04040E
_journal_year                    2022
_chemical_formula_moiety         'C12 H15 F3 N4 O2 Sn'
_chemical_formula_sum            'C12 H15 F3 N4 O2 Sn'
_chemical_formula_weight         422.97
_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
_audit_creation_date             2017-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                110.060(5)
_cell_angle_beta                 98.633(4)
_cell_angle_gamma                106.314(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1077(4)
_cell_length_b                   8.4826(5)
_cell_length_c                   11.9826(6)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3310
_cell_measurement_theta_min      3.4240
_cell_volume                     714.63(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   61.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7041   57.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00   16.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7041  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   88.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1728   77.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega  -86.00  -31.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7041  -38.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   53.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1728  -99.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   99.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1728 -178.0000   90.0000 65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0211499000
_diffrn_orient_matrix_UB_12      -0.0722882000
_diffrn_orient_matrix_UB_13      0.0070958000
_diffrn_orient_matrix_UB_21      0.0888774000
_diffrn_orient_matrix_UB_22      0.0590648000
_diffrn_orient_matrix_UB_23      0.0332691000
_diffrn_orient_matrix_UB_31      -0.0251770000
_diffrn_orient_matrix_UB_32      0.0193469000
_diffrn_orient_matrix_UB_33      0.0559893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9668
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.753
_diffrn_reflns_theta_min         3.093
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.966
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.0874
_exptl_crystal_size_mid          0.0716
_exptl_crystal_size_min          0.0529
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0277
_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)+(0.0150P)²+0.2722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3226
_reflns_number_total             3505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04040e2.cif
_cod_data_source_block           buni160816a
_cod_original_cell_volume        714.63(7)
_cod_database_code               7709536
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Sn B F Cl'
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C12(H12)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,
 H42C)
;
_olex2_date_sample_data_collection 2016-08-16
_olex2_submission_special_instructions 'No special instructions were received'
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
Sn1 Sn 0.36584(2) 0.96294(2) 0.76868(2) 0.01279(6) Uani 1 1 d . . . . .
F1 F 0.45579(19) 1.1841(2) 0.91829(13) 0.0200(3) Uani 1 1 d . . . . .
F3 F 0.48421(17) 1.0703(2) 0.66971(13) 0.0175(3) Uani 1 1 d . . . . .
F2 F 0.14332(18) 0.9950(2) 0.71170(14) 0.0232(4) Uani 1 1 d . . . . .
O1 O 0.2452(2) 0.8124(2) 0.85744(16) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.1428(2) 0.5458(2) 0.86699(17) 0.0204(4) Uani 1 1 d . . . . .
N21 N 0.5893(2) 0.8811(3) 0.81281(19) 0.0125(4) Uani 1 1 d . . . . .
N22 N 0.5511(2) 0.7136(3) 0.81399(19) 0.0125(4) Uani 1 1 d . . . . .
N11 N 0.2762(3) 0.6991(3) 0.61255(19) 0.0139(4) Uani 1 1 d . . . . .
N12 N 0.3008(3) 0.5582(3) 0.63529(19) 0.0132(4) Uani 1 1 d . . . . .
C22 C 0.8417(3) 0.8408(3) 0.8734(2) 0.0129(5) Uani 1 1 d . . . . .
H22 H 0.9628 0.8624 0.9003 0.015 Uiso 1 1 calc R . . . .
C21 C 0.7675(3) 0.9589(3) 0.8489(2) 0.0123(5) Uani 1 1 d . . . . .
C2 C 0.2412(3) 0.6510(4) 0.8371(2) 0.0154(5) Uani 1 1 d . . . . .
C1 C 0.3684(3) 0.5868(3) 0.7634(2) 0.0133(5) Uani 1 1 d . . . . .
H1 H 0.3670 0.4719 0.7654 0.016 Uiso 1 1 calc R . . . .
C41 C 0.8594(3) 1.1438(3) 0.8589(2) 0.0161(5) Uani 1 1 d . . . . .
H41A H 0.7914 1.1650 0.7963 0.024 Uiso 1 1 calc GR . . . .
H41B H 0.9764 1.1558 0.8478 0.024 Uiso 1 1 calc GR . . . .
H41C H 0.8695 1.2299 0.9389 0.024 Uiso 1 1 calc GR . . . .
C13 C 0.2528(3) 0.4093(4) 0.5288(2) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.7028(3) 0.6859(3) 0.8504(2) 0.0133(5) Uani 1 1 d . . . . .
C11 C 0.2122(3) 0.6374(3) 0.4901(2) 0.0144(5) Uani 1 1 d . . . . .
C12 C 0.1948(3) 0.4582(4) 0.4358(2) 0.0185(6) Uani 1 1 d . . . . .
H12 H 0.1518 0.3843 0.3519 0.022 Uiso 1 1 calc R . . . .
C31 C 0.1733(3) 0.7570(4) 0.4312(2) 0.0189(6) Uani 1 1 d . . . . .
H31A H 0.1214 0.8335 0.4813 0.028 Uiso 1 1 calc GR . . . .
H31B H 0.0913 0.6850 0.3507 0.028 Uiso 1 1 calc GR . . . .
H31C H 0.2823 0.8294 0.4238 0.028 Uiso 1 1 calc GR . . . .
C32 C 0.2678(4) 0.2374(4) 0.5244(3) 0.0242(6) Uani 1 1 d . . . . .
H32A H 0.3912 0.2490 0.5398 0.036 Uiso 1 1 calc GR . . . .
H32B H 0.2022 0.1437 0.4443 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.2197 0.2081 0.5863 0.036 Uiso 1 1 calc GR . . . .
C42 C 0.7031(3) 0.5171(4) 0.8624(3) 0.0205(6) Uani 1 1 d . . . . .
H42A H 0.6484 0.5042 0.9260 0.031 Uiso 1 1 calc GR . . . .
H42B H 0.8240 0.5219 0.8835 0.031 Uiso 1 1 calc GR . . . .
H42C H 0.6372 0.4164 0.7854 0.031 Uiso 1 1 calc GR . . . .
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'
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'
Sn Sn -0.6537 1.4246 '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
_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 -1 16 0.0328 0.0019 -0.9951 16.0117 0.1856 0.4741 0.8772
-2 -1 -14 0.0202 -2.0028 -1.0063 -14.0098 -0.0690 -0.7035 -0.7534
6 0 -15 0.0331 5.9978 -0.0002 -15.0117 0.0203 0.0336 -0.9915
-1 1 -15 0.0206 -1.0018 0.9947 -15.0109 -0.1996 -0.5297 -0.7960
-11 1 8 0.0277 -10.9985 0.9943 8.0073 -0.2477 -0.6524 0.7445
5 1 -16 0.0311 4.9982 0.9990 -16.0124 -0.0801 -0.0295 -1.0030
1 1 14 0.0302 1.0028 1.0055 14.0100 0.0479 0.6146 0.7786
10 -1 4 0.0406 10.0003 -0.9912 4.0016 0.3116 0.9634 -0.0469
11 -1 -6 0.0431 10.9988 -0.9937 -6.0058 0.2618 0.7190 -0.6324
-1 10 1 0.0364 -0.9940 10.0021 1.0000 -0.7370 0.5357 0.2745
0 10 -13 0.0241 0.0039 9.9984 -13.0104 -0.8150 0.1581 -0.5351
-10 1 -5 0.0248 -10.0005 0.9909 -5.0023 -0.3186 -0.9967 -0.0091
-10 -2 6 0.0306 -10.0005 -2.0063 6.0059 -0.0239 -0.8075 0.5492
1 -11 9 0.0463 0.9950 -10.9992 9.0074 0.8801 -0.2616 0.2665
0 11 -11 0.0222 0.0048 10.9993 -11.0090 -0.8731 0.2838 -0.4037
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
F1 Sn1 F2 94.55(7) . . ?
F1 Sn1 O1 92.53(7) . . ?
F1 Sn1 N21 94.12(7) . . ?
F1 Sn1 N11 173.50(7) . . ?
F3 Sn1 F1 95.10(6) . . ?
F3 Sn1 F2 92.80(6) . . ?
F3 Sn1 O1 171.03(7) . . ?
F3 Sn1 N21 89.97(7) . . ?
F3 Sn1 N11 88.84(7) . . ?
F2 Sn1 O1 91.30(6) . . ?
F2 Sn1 N21 170.63(7) . . ?
F2 Sn1 N11 90.40(7) . . ?
O1 Sn1 N21 84.77(7) . . ?
O1 Sn1 N11 83.14(7) . . ?
N21 Sn1 N11 80.70(8) . . ?
C2 O1 Sn1 123.97(15) . . ?
N22 N21 Sn1 117.52(14) . . ?
C21 N21 Sn1 135.85(17) . . ?
C21 N21 N22 106.47(19) . . ?
N21 N22 C1 119.45(19) . . ?
C23 N22 N21 110.86(18) . . ?
C23 N22 C1 129.1(2) . . ?
N12 N11 Sn1 118.26(14) . . ?
C11 N11 Sn1 135.28(18) . . ?
C11 N11 N12 106.2(2) . . ?
N11 N12 C1 118.2(2) . . ?
C13 N12 N11 111.19(19) . . ?
C13 N12 C1 130.6(2) . . ?
C21 C22 H22 126.3 . . ?
C23 C22 H22 126.3 . . ?
C23 C22 C21 107.4(2) . . ?
N21 C21 C22 109.1(2) . . ?
N21 C21 C41 121.9(2) . . ?
C22 C21 C41 129.0(2) . . ?
O1 C2 C1 116.4(2) . . ?
O2 C2 O1 125.5(2) . . ?
O2 C2 C1 118.0(2) . . ?
N22 C1 N12 110.08(18) . . ?
N22 C1 C2 112.6(2) . . ?
N22 C1 H1 108.6 . . ?
N12 C1 C2 108.37(19) . . ?
N12 C1 H1 108.6 . . ?
C2 C1 H1 108.6 . . ?
C21 C41 H41A 109.5 . . ?
C21 C41 H41B 109.5 . . ?
C21 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12 C13 C12 105.6(2) . . ?
N12 C13 C32 123.3(2) . . ?
C12 C13 C32 131.1(3) . . ?
N22 C23 C22 106.2(2) . . ?
N22 C23 C42 123.0(2) . . ?
C22 C23 C42 130.8(2) . . ?
N11 C11 C12 109.4(2) . . ?
N11 C11 C31 121.0(2) . . ?
C12 C11 C31 129.6(2) . . ?
C13 C12 C11 107.7(2) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C32 H32A 109.5 . . ?
C13 C32 H32B 109.5 . . ?
C13 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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
Sn1 F1 1.9485(15) . ?
Sn1 F3 1.9360(13) . ?
Sn1 F2 1.9566(14) . ?
Sn1 O1 2.0645(16) . ?
Sn1 N21 2.171(2) . ?
Sn1 N11 2.201(2) . ?
O1 C2 1.295(3) . ?
O2 C2 1.211(3) . ?
N21 N22 1.372(3) . ?
N21 C21 1.338(3) . ?
N22 C1 1.451(3) . ?
N22 C23 1.353(3) . ?
N11 N12 1.372(3) . ?
N11 C11 1.338(3) . ?
N12 C1 1.461(3) . ?
N12 C13 1.358(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(3) . ?
C22 C23 1.377(3) . ?
C21 C41 1.489(3) . ?
C2 C1 1.549(3) . ?
C1 H1 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C13 C12 1.379(4) . ?
C13 C32 1.481(4) . ?
C23 C42 1.488(3) . ?
C11 C12 1.389(4) . ?
C11 C31 1.493(3) . ?
C12 H12 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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
Sn1 O1 C2 O2 -163.86(19) . . . . ?
Sn1 O1 C2 C1 13.5(3) . . . . ?
Sn1 N21 N22 C1 11.9(3) . . . . ?
Sn1 N21 N22 C23 -176.14(15) . . . . ?
Sn1 N21 C21 C22 174.89(17) . . . . ?
Sn1 N21 C21 C41 -5.0(4) . . . . ?
Sn1 N11 N12 C1 6.1(2) . . . . ?
Sn1 N11 N12 C13 -174.85(14) . . . . ?
Sn1 N11 C11 C12 173.98(16) . . . . ?
Sn1 N11 C11 C31 -5.1(3) . . . . ?
O1 C2 C1 N22 51.0(3) . . . . ?
O1 C2 C1 N12 -71.0(3) . . . . ?
O2 C2 C1 N22 -131.5(2) . . . . ?
O2 C2 C1 N12 106.5(3) . . . . ?
N21 N22 C1 N12 56.6(3) . . . . ?
N21 N22 C1 C2 -64.5(3) . . . . ?
N21 N22 C23 C22 0.2(3) . . . . ?
N21 N22 C23 C42 179.0(2) . . . . ?
N22 N21 C21 C22 -0.2(3) . . . . ?
N22 N21 C21 C41 179.9(2) . . . . ?
N11 N12 C1 N22 -67.1(3) . . . . ?
N11 N12 C1 C2 56.4(3) . . . . ?
N11 N12 C13 C12 -0.4(3) . . . . ?
N11 N12 C13 C32 178.9(2) . . . . ?
N11 C11 C12 C13 -0.8(3) . . . . ?
N12 N11 C11 C12 0.6(2) . . . . ?
N12 N11 C11 C31 -178.5(2) . . . . ?
N12 C13 C12 C11 0.7(3) . . . . ?
C21 N21 N22 C1 -171.9(2) . . . . ?
C21 N21 N22 C23 0.0(3) . . . . ?
C21 C22 C23 N22 -0.3(3) . . . . ?
C21 C22 C23 C42 -179.0(3) . . . . ?
C1 N22 C23 C22 171.1(2) . . . . ?
C1 N22 C23 C42 -10.0(4) . . . . ?
C1 N12 C13 C12 178.6(2) . . . . ?
C1 N12 C13 C32 -2.2(4) . . . . ?
C13 N12 C1 N22 114.0(3) . . . . ?
C13 N12 C1 C2 -122.4(3) . . . . ?
C23 N22 C1 N12 -113.7(3) . . . . ?
C23 N22 C1 C2 125.3(3) . . . . ?
C23 C22 C21 N21 0.3(3) . . . . ?
C23 C22 C21 C41 -179.8(2) . . . . ?
C11 N11 N12 C1 -179.21(18) . . . . ?
C11 N11 N12 C13 -0.1(2) . . . . ?
C31 C11 C12 C13 178.2(2) . . . . ?
C32 C13 C12 C11 -178.5(2) . . . . ?
