#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:50:59 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134853.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_7134853
loop_
_publ_author_name
'Yang, Wenyan'
'Li, Lele'
'Xue, Xinlei'
'Deng, Shengyong'
'Wei, Peifa'
_publ_section_title
;
 Positional isomerism-directed formation of hydrogen-bonded organic
 frameworks with distinct single-crystal transformation pathways.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13113
_journal_page_last               13116
_journal_paper_doi               10.1039/d5cc03678j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C H Cl3, C54 H50 N2'
_chemical_formula_sum            'C55 H51 Cl3 N2'
_chemical_formula_weight         846.32
_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
_audit_creation_date             2025-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.292(2)
_cell_angle_beta                 91.583(2)
_cell_angle_gamma                107.284(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8151(2)
_cell_length_b                   15.4638(3)
_cell_length_c                   16.0395(3)
_cell_measurement_reflns_used    15412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.6780
_cell_measurement_theta_min      2.8630
_cell_volume                     2227.33(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26386
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.126
_diffrn_reflns_theta_min         2.875
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0687
_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)+(0.0806P)²+3.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7731
_reflns_number_total             9102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03678j2.cif
_cod_data_source_block           1121-7ywy_auto
_cod_depositor_comments
'Adding full bibliography for 7134851--7134861.cif.'
_cod_database_code               7134853
_shelx_shelxl_version_number     2018/3
_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   0.813
_shelx_estimated_absorpt_t_min   0.564
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C1(H1)
1.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C53(H53A,H53B), C54(H54A,H54B)
1.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C31(H31),
  C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51)
1.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C52(H52A,H52B,H52C), C55(H55A,H55B,
 H55C)
;
_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
Cl1 Cl -0.26682(12) 1.00161(8) 0.44813(7) 0.0777(3) Uani 1 1 d . . . . .
Cl2 Cl -0.46875(12) 0.85878(9) 0.50469(7) 0.0823(3) Uani 1 1 d . . . . .
Cl3 Cl -0.18982(14) 0.84168(9) 0.46992(8) 0.0879(4) Uani 1 1 d . . . . .
C1 C -0.3264(4) 0.8801(3) 0.4396(2) 0.0620(9) Uani 1 1 d . . . . .
H1 H -0.363743 0.845098 0.378830 0.074 Uiso 1 1 calc R U . . .
N1 N 0.8314(2) 0.86589(15) 0.22309(17) 0.0402(5) Uani 1 1 d . . . . .
N2 N 1.1002(2) 0.30225(15) 0.06762(14) 0.0345(5) Uani 1 1 d . . . . .
C2 C 0.6935(2) 0.47860(16) 0.21961(15) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.5702(2) 0.42773(16) 0.24403(15) 0.0265(5) Uani 1 1 d . . . . .
C4 C 0.5189(2) 0.32272(16) 0.22234(15) 0.0252(4) Uani 1 1 d . . . . .
C5 C 0.4549(2) 0.27876(17) 0.28343(15) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.443472 0.315929 0.337013 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4080(2) 0.18131(17) 0.26657(16) 0.0296(5) Uani 1 1 d . . . . .
H6 H 0.366533 0.154670 0.309114 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4217(2) 0.12242(16) 0.18690(15) 0.0264(5) Uani 1 1 d . . . . .
C8 C 0.4810(2) 0.16602(16) 0.12412(15) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.488963 0.128762 0.069710 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5281(2) 0.26355(16) 0.14145(15) 0.0267(5) Uani 1 1 d . . . . .
H9 H 0.566582 0.290246 0.098295 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3770(2) 0.01823(16) 0.17084(15) 0.0273(5) Uani 1 1 d . . . . .
C11 C 0.3844(2) -0.02060(16) 0.23822(16) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.419581 0.019543 0.293879 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3404(2) -0.11932(17) 0.22578(16) 0.0298(5) Uani 1 1 d . . . . .
C13 C 0.3420(3) -0.15892(19) 0.29588(18) 0.0361(5) Uani 1 1 d . . . . .
H13 H 0.371032 -0.119268 0.352284 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3012(3) -0.2548(2) 0.2817(2) 0.0421(6) Uani 1 1 d . . . . .
H14 H 0.303105 -0.279744 0.328345 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2563(3) -0.31583(19) 0.1968(2) 0.0431(6) Uani 1 1 d . . . . .
H15 H 0.229680 -0.380875 0.187547 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2519(3) -0.27991(18) 0.1281(2) 0.0405(6) Uani 1 1 d . . . . .
H16 H 0.221604 -0.320967 0.072330 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2926(2) -0.18092(17) 0.14018(17) 0.0317(5) Uani 1 1 d . . . . .
C18 C 0.2860(3) -0.14039(18) 0.07122(17) 0.0351(5) Uani 1 1 d . . . . .
H18 H 0.254152 -0.179670 0.014899 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3257(3) -0.04448(17) 0.08593(16) 0.0320(5) Uani 1 1 d . . . . .
H19 H 0.318897 -0.019855 0.039544 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8029(2) 0.43532(15) 0.18244(15) 0.0257(4) Uani 1 1 d . . . . .
C21 C 0.8419(2) 0.36909(16) 0.21457(15) 0.0273(5) Uani 1 1 d . . . . .
H21 H 0.801375 0.353886 0.262626 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9385(2) 0.32565(17) 0.17743(16) 0.0292(5) Uani 1 1 d . . . . .
H22 H 0.959451 0.281067 0.200247 0.035 Uiso 1 1 calc R U . . .
C23 C 1.0062(2) 0.34717(16) 0.10574(15) 0.0280(5) Uani 1 1 d . . . . .
C24 C 0.9728(2) 0.41716(17) 0.07605(15) 0.0296(5) Uani 1 1 d . . . . .
H24 H 1.018182 0.435831 0.030630 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8734(2) 0.45888(16) 0.11333(15) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.853029 0.504231 0.091393 0.034 Uiso 1 1 calc R U . . .
C26 C 1.3078(3) 0.4111(3) 0.0229(2) 0.0509(7) Uani 1 1 d . . . . .
H26A H 1.348428 0.425163 -0.027630 0.076 Uiso 1 1 calc R U . . .
H26B H 1.376037 0.396923 0.056749 0.076 Uiso 1 1 calc R U . . .
H26C H 1.284649 0.464710 0.057323 0.076 Uiso 1 1 calc R U . . .
C27 C 1.1724(3) 0.3265(2) -0.00530(17) 0.0401(6) Uani 1 1 d . . . . .
H27A H 1.106452 0.339947 -0.042468 0.048 Uiso 1 1 calc R U . . .
H27B H 1.196945 0.272485 -0.039339 0.048 Uiso 1 1 calc R U . . .
C28 C 1.1366(3) 0.23137(18) 0.09997(18) 0.0352(5) Uani 1 1 d . . . . .
H28A H 1.142000 0.249941 0.162957 0.042 Uiso 1 1 calc R U . . .
H28B H 1.230859 0.229641 0.084584 0.042 Uiso 1 1 calc R U . . .
C29 C 1.0294(3) 0.1328(2) 0.0643(2) 0.0474(7) Uani 1 1 d . . . . .
H29A H 1.020351 0.114844 0.001905 0.071 Uiso 1 1 calc R U . . .
H29B H 0.937599 0.132539 0.083706 0.071 Uiso 1 1 calc R U . . .
H29C H 1.062398 0.088756 0.084914 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4753(2) 0.47431(16) 0.29771(15) 0.0270(5) Uani 1 1 d . . . . .
C31 C 0.3315(3) 0.45294(18) 0.26896(18) 0.0371(6) Uani 1 1 d . . . . .
H31 H 0.294101 0.409508 0.214968 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2420(3) 0.49427(19) 0.31819(19) 0.0395(6) Uani 1 1 d . . . . .
H32 H 0.146737 0.479135 0.295764 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2901(3) 0.55746(19) 0.39982(17) 0.0347(5) Uani 1 1 d . . . . .
C34 C 0.4340(4) 0.5786(3) 0.42852(19) 0.0587(9) Uani 1 1 d . . . . .
H34 H 0.470783 0.620827 0.483122 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5245(3) 0.5388(3) 0.37857(19) 0.0513(8) Uani 1 1 d . . . . .
H35 H 0.620697 0.555821 0.399951 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1907(3) 0.6002(2) 0.45199(18) 0.0415(6) Uani 1 1 d . . . . .
C37 C 0.0399(4) 0.5649(4) 0.4253(2) 0.0720(12) Uani 1 1 d . . . . .
H37 H 0.004204 0.515066 0.374904 0.086 Uiso 1 1 calc R U . . .
C38 C -0.0533(4) 0.6025(4) 0.4722(3) 0.0845(15) Uani 1 1 d . . . . .
H38 H -0.151121 0.577653 0.453208 0.101 Uiso 1 1 calc R U . . .
C39 C -0.0047(4) 0.6778(3) 0.5482(2) 0.0588(9) Uani 1 1 d . . . . .
C40 C -0.0996(5) 0.7181(4) 0.5994(3) 0.0731(12) Uani 1 1 d . . . . .
H40 H -0.198106 0.693462 0.582638 0.088 Uiso 1 1 calc R U . . .
C41 C -0.0480(5) 0.7909(3) 0.6710(3) 0.0719(13) Uani 1 1 d . . . . .
H41 H -0.110849 0.817487 0.702605 0.086 Uiso 1 1 calc R U . . .
C42 C 0.1015(5) 0.8279(2) 0.6992(3) 0.0665(11) Uani 1 1 d . . . . .
H42 H 0.135630 0.877809 0.749681 0.080 Uiso 1 1 calc R U . . .
C43 C 0.1965(4) 0.7904(2) 0.6526(2) 0.0548(8) Uani 1 1 d . . . . .
H43 H 0.294339 0.814599 0.671390 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1445(3) 0.7157(2) 0.5767(2) 0.0439(7) Uani 1 1 d . . . . .
C45 C 0.2387(3) 0.6730(2) 0.5272(2) 0.0411(6) Uani 1 1 d . . . . .
H45 H 0.336306 0.695409 0.546775 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7265(2) 0.58070(16) 0.22668(15) 0.0268(5) Uani 1 1 d . . . . .
C47 C 0.6218(2) 0.61907(17) 0.20656(16) 0.0289(5) Uani 1 1 d . . . . .
H47 H 0.526685 0.580369 0.192821 0.035 Uiso 1 1 calc R U . . .
C48 C 0.6542(2) 0.71214(17) 0.20632(16) 0.0303(5) Uani 1 1 d . . . . .
H48 H 0.580873 0.734517 0.192676 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7966(3) 0.77399(16) 0.22641(16) 0.0301(5) Uani 1 1 d . . . . .
C50 C 0.9023(3) 0.73592(17) 0.24793(16) 0.0315(5) Uani 1 1 d . . . . .
H50 H 0.997293 0.774523 0.262677 0.038 Uiso 1 1 calc R U . . .
C51 C 0.8674(2) 0.64282(16) 0.24751(16) 0.0290(5) Uani 1 1 d . . . . .
H51 H 0.940160 0.620215 0.261596 0.035 Uiso 1 1 calc R U . . .
C52 C 0.6843(3) 0.9015(2) 0.1160(2) 0.0480(7) Uani 1 1 d . . . . .
H52A H 0.644846 0.836219 0.083253 0.072 Uiso 1 1 calc R U . . .
H52B H 0.769381 0.930504 0.092635 0.072 Uiso 1 1 calc R U . . .
H52C H 0.614885 0.933292 0.112184 0.072 Uiso 1 1 calc R U . . .
C53 C 0.7217(3) 0.90863(18) 0.21010(18) 0.0370(6) Uani 1 1 d . . . . .
H53A H 0.755094 0.974764 0.243316 0.044 Uiso 1 1 calc R U . . .
H53B H 0.635458 0.878115 0.232722 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9816(3) 0.92470(19) 0.2297(2) 0.0413(6) Uani 1 1 d . . . . .
H54A H 0.986260 0.971918 0.199318 0.050 Uiso 1 1 calc R U . . .
H54B H 1.037026 0.885321 0.200971 0.050 Uiso 1 1 calc R U . . .
C55 C 1.0487(3) 0.9739(2) 0.3230(2) 0.0488(7) Uani 1 1 d . . . . .
H55A H 1.145127 1.013422 0.323487 0.073 Uiso 1 1 calc R U . . .
H55B H 1.050329 0.927522 0.352325 0.073 Uiso 1 1 calc R U . . .
H55C H 0.993243 1.012002 0.352129 0.073 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'
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
Cl1 C1 Cl2 108.2(2) . . ?
Cl1 C1 H1 108.5 . . ?
Cl2 C1 H1 108.5 . . ?
Cl3 C1 Cl1 112.1(2) . . ?
Cl3 C1 Cl2 111.05(19) . . ?
Cl3 C1 H1 108.5 . . ?
C49 N1 C53 121.9(2) . . ?
C49 N1 C54 121.3(2) . . ?
C53 N1 C54 116.8(2) . . ?
C23 N2 C27 121.1(2) . . ?
C23 N2 C28 121.9(2) . . ?
C28 N2 C27 116.9(2) . . ?
C3 C2 C20 122.3(2) . . ?
C3 C2 C46 122.4(2) . . ?
C20 C2 C46 115.34(19) . . ?
C2 C3 C4 124.1(2) . . ?
C2 C3 C30 122.0(2) . . ?
C4 C3 C30 113.93(19) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C9 116.8(2) . . ?
C9 C4 C3 123.2(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 117.1(2) . . ?
C6 C7 C10 120.8(2) . . ?
C8 C7 C10 122.0(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.5(2) . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C7 120.7(2) . . ?
C11 C10 C19 117.9(2) . . ?
C19 C10 C7 121.4(2) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 122.2(2) . . ?
C11 C12 C17 119.0(2) . . ?
C13 C12 C17 118.9(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 118.5(2) . . ?
C18 C17 C12 118.3(2) . . ?
C18 C17 C16 123.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C10 C19 H19 119.4 . . ?
C18 C19 C10 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C2 122.4(2) . . ?
C25 C20 C2 121.6(2) . . ?
C25 C20 C21 116.0(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.3(2) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
N2 C23 C22 121.5(2) . . ?
N2 C23 C24 122.2(2) . . ?
C24 C23 C22 116.3(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 118.8 . . ?
C24 C25 C20 122.5(2) . . ?
C24 C25 H25 118.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N2 C27 C26 113.2(2) . . ?
N2 C27 H27A 108.9 . . ?
N2 C27 H27B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N2 C28 H28A 108.9 . . ?
N2 C28 H28B 108.9 . . ?
N2 C28 C29 113.5(2) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C3 121.2(2) . . ?
C35 C30 C3 122.4(2) . . ?
C35 C30 C31 116.4(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 116.2(2) . . ?
C32 C33 C36 120.7(2) . . ?
C34 C33 C36 123.2(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C34 121.5(3) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C33 120.3(3) . . ?
C45 C36 C33 122.2(3) . . ?
C45 C36 C37 117.5(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.4(4) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C40 122.8(4) . . ?
C38 C39 C44 119.0(3) . . ?
C44 C39 C40 118.2(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C45 118.1(3) . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 C45 121.4(3) . . ?
C36 C45 C44 122.5(3) . . ?
C36 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C47 C46 C2 122.4(2) . . ?
C47 C46 C51 116.0(2) . . ?
C51 C46 C2 121.4(2) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.5(2) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(2) . . ?
C49 C48 H48 119.4 . . ?
N1 C49 C48 121.8(2) . . ?
N1 C49 C50 121.7(2) . . ?
C50 C49 C48 116.5(2) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(2) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 H51 118.7 . . ?
C50 C51 C46 122.6(2) . . ?
C50 C51 H51 118.7 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N1 C53 C52 113.7(2) . . ?
N1 C53 H53A 108.8 . . ?
N1 C53 H53B 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
N1 C54 H54A 109.0 . . ?
N1 C54 H54B 109.0 . . ?
N1 C54 C55 112.9(2) . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
Cl1 C1 1.760(4) . ?
Cl2 C1 1.772(4) . ?
Cl3 C1 1.725(4) . ?
C1 H1 0.9800 . ?
N1 C49 1.375(3) . ?
N1 C53 1.457(3) . ?
N1 C54 1.468(3) . ?
N2 C23 1.377(3) . ?
N2 C27 1.459(3) . ?
N2 C28 1.456(3) . ?
C2 C3 1.364(3) . ?
C2 C20 1.486(3) . ?
C2 C46 1.487(3) . ?
C3 C4 1.489(3) . ?
C3 C30 1.497(3) . ?
C4 C5 1.396(3) . ?
C4 C9 1.399(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(3) . ?
C7 C8 1.402(3) . ?
C7 C10 1.486(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 C19 1.423(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(3) . ?
C12 C13 1.417(4) . ?
C12 C17 1.422(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.407(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.420(4) . ?
C17 C18 1.416(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(3) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.409(3) . ?
C23 C24 1.407(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.386(3) . ?
C30 C35 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C33 C34 1.387(4) . ?
C33 C36 1.492(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.426(5) . ?
C36 C45 1.371(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.366(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.399(6) . ?
C39 C40 1.430(5) . ?
C39 C44 1.417(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.338(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.419(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(5) . ?
C44 C45 1.431(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.399(3) . ?
C46 C51 1.401(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.411(3) . ?
C49 C50 1.411(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(3) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C53 1.512(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.517(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 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
N1 C49 C50 C51 -177.2(2) . . . . ?
N2 C23 C24 C25 177.5(2) . . . . ?
C2 C3 C4 C5 141.4(2) . . . . ?
C2 C3 C4 C9 -40.2(3) . . . . ?
C2 C3 C30 C31 123.6(3) . . . . ?
C2 C3 C30 C35 -57.8(4) . . . . ?
C2 C20 C21 C22 176.9(2) . . . . ?
C2 C20 C25 C24 -178.1(2) . . . . ?
C2 C46 C47 C48 -174.7(2) . . . . ?
C2 C46 C51 C50 174.9(2) . . . . ?
C3 C2 C20 C21 -40.6(3) . . . . ?
C3 C2 C20 C25 139.7(2) . . . . ?
C3 C2 C46 C47 -39.9(3) . . . . ?
C3 C2 C46 C51 145.2(2) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . . ?
C3 C4 C9 C8 179.0(2) . . . . ?
C3 C30 C31 C32 179.1(2) . . . . ?
C3 C30 C35 C34 -177.7(3) . . . . ?
C4 C3 C30 C31 -57.7(3) . . . . ?
C4 C3 C30 C35 120.9(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C5 C6 C7 C10 177.2(2) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C6 C7 C10 C11 -30.1(3) . . . . ?
C6 C7 C10 C19 150.0(2) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C7 C10 C11 C12 178.8(2) . . . . ?
C7 C10 C19 C18 179.3(2) . . . . ?
C8 C7 C10 C11 149.0(2) . . . . ?
C8 C7 C10 C19 -31.0(3) . . . . ?
C9 C4 C5 C6 2.6(3) . . . . ?
C10 C7 C8 C9 -177.1(2) . . . . ?
C10 C11 C12 C13 -177.0(2) . . . . ?
C10 C11 C12 C17 2.7(3) . . . . ?
C11 C10 C19 C18 -0.6(3) . . . . ?
C11 C12 C13 C14 -178.8(2) . . . . ?
C11 C12 C17 C16 178.5(2) . . . . ?
C11 C12 C17 C18 -2.3(3) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C17 C18 C19 0.6(4) . . . . ?
C13 C12 C17 C16 -1.7(3) . . . . ?
C13 C12 C17 C18 177.4(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C12 0.9(4) . . . . ?
C15 C16 C17 C18 -178.2(2) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C17 C12 C13 C14 1.4(4) . . . . ?
C17 C18 C19 C10 0.9(4) . . . . ?
C19 C10 C11 C12 -1.3(3) . . . . ?
C20 C2 C3 C4 -11.4(4) . . . . ?
C20 C2 C3 C30 167.2(2) . . . . ?
C20 C2 C46 C47 138.9(2) . . . . ?
C20 C2 C46 C51 -36.0(3) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C20 C25 C24 2.2(3) . . . . ?
C21 C22 C23 N2 -178.6(2) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C22 C23 C24 C25 -2.9(3) . . . . ?
C23 N2 C27 C26 84.3(3) . . . . ?
C23 N2 C28 C29 84.5(3) . . . . ?
C23 C24 C25 C20 1.0(4) . . . . ?
C25 C20 C21 C22 -3.4(3) . . . . ?
C27 N2 C23 C22 -178.6(2) . . . . ?
C27 N2 C23 C24 1.0(4) . . . . ?
C27 N2 C28 C29 -97.8(3) . . . . ?
C28 N2 C23 C22 -1.0(4) . . . . ?
C28 N2 C23 C24 178.6(2) . . . . ?
C28 N2 C27 C26 -93.4(3) . . . . ?
C30 C3 C4 C5 -37.3(3) . . . . ?
C30 C3 C4 C9 141.2(2) . . . . ?
C30 C31 C32 C33 -1.7(4) . . . . ?
C31 C30 C35 C34 1.0(5) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C31 C32 C33 C36 -179.3(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C32 C33 C36 C37 10.7(4) . . . . ?
C32 C33 C36 C45 -170.3(3) . . . . ?
C33 C34 C35 C30 -1.2(6) . . . . ?
C33 C36 C37 C38 179.7(4) . . . . ?
C33 C36 C45 C44 178.7(2) . . . . ?
C34 C33 C36 C37 -170.0(3) . . . . ?
C34 C33 C36 C45 8.9(4) . . . . ?
C35 C30 C31 C32 0.4(4) . . . . ?
C36 C33 C34 C35 -179.3(3) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C37 C36 C45 C44 -2.4(4) . . . . ?
C37 C38 C39 C40 -179.3(4) . . . . ?
C37 C38 C39 C44 0.3(7) . . . . ?
C38 C39 C40 C41 -179.1(4) . . . . ?
C38 C39 C44 C43 -179.6(3) . . . . ?
C38 C39 C44 C45 -1.8(5) . . . . ?
C39 C40 C41 C42 -1.9(5) . . . . ?
C39 C44 C45 C36 2.9(4) . . . . ?
C40 C39 C44 C43 -0.1(5) . . . . ?
C40 C39 C44 C45 177.8(3) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C42 C43 C44 C39 -0.7(5) . . . . ?
C42 C43 C44 C45 -178.5(3) . . . . ?
C43 C44 C45 C36 -179.3(3) . . . . ?
C44 C39 C40 C41 1.4(5) . . . . ?
C45 C36 C37 C38 0.7(6) . . . . ?
C46 C2 C3 C4 167.4(2) . . . . ?
C46 C2 C3 C30 -14.0(3) . . . . ?
C46 C2 C20 C21 140.6(2) . . . . ?
C46 C2 C20 C25 -39.1(3) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
C47 C46 C51 C50 -0.3(3) . . . . ?
C47 C48 C49 N1 177.4(2) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C48 C49 C50 C51 1.2(4) . . . . ?
C49 N1 C53 C52 -93.6(3) . . . . ?
C49 N1 C54 C55 -86.0(3) . . . . ?
C49 C50 C51 C46 -0.5(4) . . . . ?
C51 C46 C47 C48 0.5(3) . . . . ?
C53 N1 C49 C48 8.3(4) . . . . ?
C53 N1 C49 C50 -173.3(2) . . . . ?
C53 N1 C54 C55 95.9(3) . . . . ?
C54 N1 C49 C48 -169.6(3) . . . . ?
C54 N1 C49 C50 8.7(4) . . . . ?
C54 N1 C53 C52 84.4(3) . . . . ?
