#------------------------------------------------------------------------------
#$Date: 2023-09-13 01:59:44 +0300 (Wed, 13 Sep 2023) $
#$Revision: 286311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713943.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_7713943
loop_
_publ_author_name
'Sahoo, Amiya Kumar'
'Sahoo, Ashish Kumar'
'Das, Bhagyashree Ms'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
'Doddi, Adinarayana'
_publ_section_title
;
 New Cationic Coinage Metal Complexes Featuring Silyl Group Functionalized
 Phosphine; Syntheses, Structures and Catalytic Studies in Alkyne-Azide
 Cycloaddition Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01692G
_journal_year                    2023
_chemical_formula_moiety         'C26 H21 Cl N4 O'
_chemical_formula_sum            'C26 H21 Cl N4 O'
_chemical_formula_weight         440.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.623(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7468(4)
_cell_length_b                   5.53310(10)
_cell_length_c                   33.9191(15)
_cell_measurement_reflns_used    10435
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      77.6820
_cell_measurement_theta_min      3.8220
_cell_volume                     2173.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9870
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -13.00   0.50    1.50    --  -38.50 137.00   4.00  164
  2  ω    -92.00  -9.00   0.50    1.50    --  -38.50 132.00-172.00  166
  3  ω     34.00 107.00   0.50    1.50    --   49.06-137.00 -59.00  146
  4  ω     91.00 171.00   0.50    2.40    --  107.46 137.00   4.00  160
  5  ω     45.00 118.00   0.50    2.40    --  107.46-132.00 118.00  146
  6  ω     94.00 170.00   0.50    2.40    --  107.46 132.00-172.00  152
  7  ω     45.00 121.00   0.50    2.40    --  107.46-137.00 -59.00  152
  8  ω   -102.00 -21.00   0.50    1.50    --  -38.50 -70.00 119.34  162
  9  ω    -42.00  28.00   0.50    1.50    --  -38.50  37.00  60.00  140
 10  ω    -42.00  28.00   0.50    1.50    --  -38.50  37.00 -90.00  140
 11  ω   -108.00 -33.00   0.50    1.50    --  -38.50 -19.00 120.00  150
 12  ω    -42.00  28.00   0.50    1.50    --  -38.50  37.00 -30.00  140
 13  ω     30.00 104.00   0.50    1.50    --   49.06-132.00 118.00  148
 14  ω     38.00 112.00   0.50    1.50    --   49.06  57.00 -90.00  148
 15  ω     45.00 121.00   0.50    2.40    --  107.46 -61.00-150.00  152
 16  ω     45.00 121.00   0.50    2.40    --  107.46 -61.00  60.00  152
 17  ω     39.00 111.00   0.50    2.40    --  107.46 -30.00  90.00  144
 18  ω     45.00 113.00   0.50    2.40    --  107.46-125.00   0.00  136
 19  ω     39.00 107.00   0.50    2.40    --  107.46 -94.00 150.00  136
 20  ω    103.00 172.00   0.50    2.40    --  107.46  45.00  90.00  138
 21  ω     39.00 107.00   0.50    2.40    --  107.46 -94.00-120.00  136
 22  ω     39.00 116.00   0.50    2.40    --  107.46 -15.00 120.00  154
 23  ω     96.00 170.00   0.50    2.40    --  107.46  58.00-155.34  148
 24  ω     89.00 171.00   0.50    2.40    --  107.46  71.00-112.27  164
 25  ω     43.00 131.00   0.50    2.40    --  107.46 -77.00 120.00  176
 26  ω    105.00 162.00   0.50    2.40    --  107.46  30.00 150.00  114
 27  ω     57.00 108.00   0.50    2.40    --  107.46-109.00   5.71  102
 28  ω    102.00 160.00   0.50    2.40    --  107.46 125.00-120.00  116
 29  ω     68.00 107.00   0.50    2.40    --  107.46 -94.00  90.00   78
 30  ω     48.00 112.00   0.50    2.40    --  107.46 -45.00-180.00  128
 31  ω    128.00 172.00   0.50    2.40    --  107.46  77.00 150.00   88
 32  ω     53.00  82.00   0.50    2.40    --  107.46-125.00-150.00   58
 33  ω    102.00 165.00   0.50    2.40    --  107.46  54.00 108.21  126
 34  ω     66.00 107.00   0.50    2.40    --  107.46 -94.00  30.00   82
 35  ω     47.00 104.00   0.50    2.40    --  107.46-125.00  90.00  114
 36  ω     39.00 108.00   0.50    2.40    --  107.46 -30.00 -60.00  138
 37  ω     62.00 110.00   0.50    2.40    --  107.46 -45.00 -90.00   96
 38  ω    146.00 172.00   0.50    2.40    --  107.46  45.00 116.89   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0735930000
_diffrn_orient_matrix_UB_12      -0.0632363000
_diffrn_orient_matrix_UB_13      -0.0407140000
_diffrn_orient_matrix_UB_21      -0.0927254000
_diffrn_orient_matrix_UB_22      -0.1114773000
_diffrn_orient_matrix_UB_23      0.0215935000
_diffrn_orient_matrix_UB_31      -0.0606340000
_diffrn_orient_matrix_UB_32      0.2471156000
_diffrn_orient_matrix_UB_33      -0.0006252000
_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  0.0837
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.457
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.090
_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     289
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0857
_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)+(0.1126P)²+4.4903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4029
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01692g2.cif
_cod_data_source_block           sjp-cat-cu-55
_cod_database_code               7713943
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N O Cl'
_chemical_oxdiff_usercomment     'COLOURLESS PLATES'
_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   0.754
_shelx_estimated_absorpt_t_min   0.657
_diffrn_oxdiff_ac3_digest_hkl    019b0dfa1f677533ebc4cc2feee1bf2712a5c3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C13(H13a,H13b), C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.603
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl -0.40405(9) 0.76246(19) 0.52581(3) 0.0545(3) Uani 1 1 d . . . . .
O1 O 0.3535(2) 0.3457(5) 0.57221(8) 0.0440(6) Uani 1 1 d . . . . .
N1 N 0.5205(2) 0.3633(5) 0.65492(9) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.5369(2) 0.2546(5) 0.68966(9) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.52347(19) 0.0162(4) 0.68256(8) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.7498(2) -0.0524(4) 0.73498(8) 0.0268(5) Uani 1 1 d . . . . .
C1 C -0.2675(3) 0.6266(7) 0.53479(11) 0.0427(8) Uani 1 1 d . . . . .
C2 C -0.1804(4) 0.7350(8) 0.56053(13) 0.0524(10) Uani 1 1 d . . . . .
H2 H -0.194542 0.879445 0.574071 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0719(4) 0.6324(8) 0.56661(13) 0.0543(11) Uani 1 1 d . . . . .
H3 H -0.010790 0.708846 0.584040 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0508(3) 0.4170(8) 0.54743(11) 0.0456(9) Uani 1 1 d . . . . .
C5 C -0.1411(3) 0.3081(7) 0.52164(12) 0.0437(8) Uani 1 1 d . . . . .
H5 H -0.128096 0.161856 0.508406 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2496(3) 0.4121(7) 0.51529(12) 0.0458(9) Uani 1 1 d . . . . .
H6 H -0.311266 0.337942 0.497773 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0623(4) 0.3093(9) 0.55380(12) 0.0533(11) Uani 1 1 d . . . . .
C8 C 0.1584(4) 0.2340(9) 0.56037(13) 0.0530(11) Uani 1 1 d . . . . .
C9 C 0.2768(4) 0.1460(8) 0.56852(14) 0.0515(10) Uani 1 1 d . . . . .
H9A H 0.289165 0.050778 0.593582 0.062 Uiso 1 1 calc R U . . .
H9B H 0.291737 0.039763 0.546466 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4702(3) 0.2655(7) 0.58306(11) 0.0422(9) Uani 1 1 d . . . . .
H10A H 0.522927 0.397021 0.577929 0.051 Uiso 1 1 calc R U . . .
H10B H 0.483320 0.126176 0.566057 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4977(3) 0.1934(6) 0.62562(10) 0.0312(7) Uani 1 1 d . . . . .
C12 C 0.4999(3) -0.0280(6) 0.64339(10) 0.0293(7) Uani 1 1 d . . . . .
H12 H 0.487389 -0.180728 0.630620 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5426(2) -0.1545(5) 0.71571(9) 0.0259(6) Uani 1 1 d . . . . .
H13A H 0.489853 -0.293983 0.709449 0.031 Uiso 1 1 calc R U . . .
H13B H 0.524198 -0.075347 0.740051 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6672(2) -0.2450(5) 0.72387(10) 0.0276(6) Uani 1 1 d . . . . .
H14A H 0.675318 -0.365919 0.745662 0.033 Uiso 1 1 calc R U . . .
H14B H 0.684911 -0.326303 0.699608 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7687(2) 0.0631(5) 0.77178(10) 0.0274(6) Uani 1 1 d . . . . .
C16 C 0.7345(2) -0.0054(6) 0.80768(10) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.690609 -0.148105 0.809348 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7668(3) 0.1414(6) 0.84080(10) 0.0334(7) Uani 1 1 d . . . . .
H17 H 0.743618 0.099518 0.865440 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8328(3) 0.3502(6) 0.83863(11) 0.0342(7) Uani 1 1 d . . . . .
H18 H 0.853709 0.447735 0.861764 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8680(3) 0.4164(6) 0.80303(10) 0.0305(7) Uani 1 1 d . . . . .
H19 H 0.913774 0.556880 0.801755 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8351(2) 0.2733(5) 0.76921(10) 0.0266(6) Uani 1 1 d . . . . .
C21 C 0.8554(2) 0.2876(5) 0.72874(10) 0.0264(6) Uani 1 1 d . . . . .
C22 C 0.8005(2) 0.0860(5) 0.70805(10) 0.0267(6) Uani 1 1 d . . . . .
C23 C 0.8021(3) 0.0488(6) 0.66781(10) 0.0315(7) Uani 1 1 d . . . . .
H23 H 0.765029 -0.087144 0.654157 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8598(3) 0.2167(6) 0.64814(11) 0.0341(7) Uani 1 1 d . . . . .
H24 H 0.861875 0.195250 0.620486 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9152(3) 0.4177(6) 0.66807(11) 0.0330(7) Uani 1 1 d . . . . .
H25 H 0.954035 0.530091 0.653817 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9135(2) 0.4528(5) 0.70804(10) 0.0294(7) Uani 1 1 d . . . . .
H26 H 0.951470 0.588348 0.721529 0.035 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'
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
C9 O1 C10 110.4(3) . . ?
N2 N1 C11 108.8(3) . . ?
N1 N2 N3 107.1(3) . . ?
N2 N3 C13 120.0(3) . . ?
C12 N3 N2 110.9(3) . . ?
C12 N3 C13 129.0(3) . . ?
C15 N4 C14 125.0(3) . . ?
C15 N4 C22 108.3(2) . . ?
C22 N4 C14 124.9(3) . . ?
C2 C1 Cl1 119.2(3) . . ?
C2 C1 C6 121.4(4) . . ?
C6 C1 Cl1 119.4(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 120.9(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C7 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C4 175.6(5) . . ?
C7 C8 C9 179.0(6) . . ?
O1 C9 C8 109.2(4) . . ?
O1 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O1 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
O1 C10 C11 112.3(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N1 C11 C10 120.7(3) . . ?
N1 C11 C12 108.1(3) . . ?
C12 C11 C10 131.2(3) . . ?
N3 C12 C11 105.2(3) . . ?
N3 C12 H12 127.4 . . ?
C11 C12 H12 127.4 . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
N3 C13 C14 111.8(2) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N4 C14 C13 112.7(2) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 C16 129.3(3) . . ?
N4 C15 C20 109.3(3) . . ?
C16 C15 C20 121.3(3) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C21 106.7(3) . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 C21 133.5(3) . . ?
C22 C21 C20 107.2(3) . . ?
C26 C21 C20 133.6(3) . . ?
C26 C21 C22 119.1(3) . . ?
N4 C22 C21 108.4(3) . . ?
C23 C22 N4 129.8(3) . . ?
C23 C22 C21 121.7(3) . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.6(3) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
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
Cl1 C1 1.751(4) . ?
O1 C9 1.417(5) . ?
O1 C10 1.429(4) . ?
N1 N2 1.308(4) . ?
N1 C11 1.362(4) . ?
N2 N3 1.346(3) . ?
N3 C12 1.334(4) . ?
N3 C13 1.457(4) . ?
N4 C14 1.448(4) . ?
N4 C15 1.387(4) . ?
N4 C22 1.399(4) . ?
C1 C2 1.367(6) . ?
C1 C6 1.392(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(6) . ?
C4 C5 1.395(5) . ?
C4 C7 1.439(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.189(6) . ?
C8 C9 1.456(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.481(5) . ?
C11 C12 1.363(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.397(5) . ?
C15 C20 1.411(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 C21 1.434(5) . ?
C21 C22 1.415(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(5) . ?
C26 H26 0.9500 . ?
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
Cl1 C1 C2 C3 -177.9(3) . . . . ?
Cl1 C1 C6 C5 178.5(3) . . . . ?
O1 C10 C11 N1 -78.7(4) . . . . ?
O1 C10 C11 C12 97.4(4) . . . . ?
N1 N2 N3 C12 0.8(3) . . . . ?
N1 N2 N3 C13 176.8(2) . . . . ?
N1 C11 C12 N3 0.2(3) . . . . ?
N2 N1 C11 C10 177.2(3) . . . . ?
N2 N1 C11 C12 0.3(3) . . . . ?
N2 N3 C12 C11 -0.6(3) . . . . ?
N2 N3 C13 C14 -91.6(3) . . . . ?
N3 C13 C14 N4 61.4(3) . . . . ?
N4 C15 C16 C17 178.8(3) . . . . ?
N4 C15 C20 C19 -178.2(2) . . . . ?
N4 C15 C20 C21 1.1(3) . . . . ?
N4 C22 C23 C24 -179.9(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C7 -179.9(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 C4 C5 C6 -179.5(4) . . . . ?
C9 O1 C10 C11 -75.0(4) . . . . ?
C10 O1 C9 C8 175.9(3) . . . . ?
C10 C11 C12 N3 -176.3(3) . . . . ?
C11 N1 N2 N3 -0.6(3) . . . . ?
C12 N3 C13 C14 83.6(3) . . . . ?
C13 N3 C12 C11 -176.1(3) . . . . ?
C14 N4 C15 C16 14.6(5) . . . . ?
C14 N4 C15 C20 -167.1(3) . . . . ?
C14 N4 C22 C21 167.2(3) . . . . ?
C14 N4 C22 C23 -12.9(5) . . . . ?
C15 N4 C14 C13 74.3(4) . . . . ?
C15 N4 C22 C21 1.9(3) . . . . ?
C15 N4 C22 C23 -178.2(3) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C15 C20 C21 C22 0.1(3) . . . . ?
C15 C20 C21 C26 179.3(3) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C16 C15 C20 C21 179.5(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C15 -1.1(4) . . . . ?
C18 C19 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C22 179.2(3) . . . . ?
C19 C20 C21 C26 -1.7(6) . . . . ?
C20 C15 C16 C17 0.7(4) . . . . ?
C20 C21 C22 N4 -1.2(3) . . . . ?
C20 C21 C22 C23 178.8(3) . . . . ?
C20 C21 C26 C25 -178.4(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 N4 C14 C13 -88.6(3) . . . . ?
C22 N4 C15 C16 179.9(3) . . . . ?
C22 N4 C15 C20 -1.8(3) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C26 C21 C22 N4 179.5(2) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
