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#$Date: 2024-11-15 22:40:56 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/88/4318892.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_4318892
loop_
_publ_author_name
'Maxim Sokolov'
'Keisuke Umakoshi'
'Yoichi Sasaki'
_publ_contact_author_address
;
      Division of Chemistry, Graduate School of Science
     Hokkaido University
     Kita-ku, Sapporo 060-0810
     Japan
;
_publ_contact_author_email       ysasaki@science.hokudai.ac.jp
_publ_contact_author_fax         ' 81-11-706-3447 '
_publ_contact_author_name        ' Yoichi Sasaki'
_publ_contact_author_phone       ' 81-11-706-3817 '
_publ_section_title
;
 N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine and Its Analogues as
 Hypodentate Ligands. Synthesis and Characterization of the Rhodium(III),
 Ruthenium(II), and Palladium(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6237
_journal_page_last               6243
_journal_paper_doi               10.1021/ic0203264
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H31 Cl F12 N7 P2 Rh'
_chemical_formula_weight         893.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.43(1)
_cell_angle_beta                 93.89(1)
_cell_angle_gamma                80.10(1)
_cell_formula_units_Z            2
_cell_length_a                   11.430(1)
_cell_length_b                   19.234(3)
_cell_length_c                   8.101(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      15.1
_cell_volume                     1729.3(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9999
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8482
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.2Ueq(C)'
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6066
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00216|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                6066
_reflns_number_total             7924
_reflns_threshold_expression     I>2.0sigma(I)
_cod_data_source_file            ic0203264_3.cif
_cod_data_source_block           '[RhCl(tpen)](PF6)2.CH3CN'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H31 Cl F12 N7 P2 Rh '
_cod_database_code               4318892
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.99356(3) 0.28978(2) 0.60488(4) 0.02484(8) Uani 1.00 d . . .
Cl1 Cl 0.9964(1) 0.29988(6) 0.3207(1) 0.0387(3) Uani 1.00 d . . .
P1 P 1.2166(1) 0.05466(7) 1.0543(2) 0.0451(4) Uani 1.00 d . . .
P2 P 1.3557(2) 0.4121(1) 1.1500(2) 0.0624(5) Uani 1.00 d . . .
F1 F 1.2100(5) -0.0274(2) 1.0159(6) 0.097(2) Uani 1.00 d . . .
F2 F 1.2484(5) 0.0478(2) 1.2440(5) 0.100(2) Uani 1.00 d . . .
F3 F 1.3519(4) 0.0376(3) 1.0125(8) 0.122(2) Uani 1.00 d . . .
F4 F 1.1795(4) 0.0624(2) 0.8626(4) 0.074(1) Uani 1.00 d . . .
F5 F 1.0820(5) 0.0730(4) 1.0932(7) 0.123(2) Uani 1.00 d . . .
F6 F 1.2217(5) 0.1374(2) 1.0895(6) 0.104(2) Uani 1.00 d . . .
F7 F 1.3635(5) 0.3601(3) 0.9767(6) 0.109(2) Uani 1.00 d . . .
F8 F 1.4027(9) 0.4640(4) 1.058(1) 0.198(4) Uani 1.00 d . . .
F9 F 1.2297(6) 0.4444(6) 1.090(1) 0.197(4) Uani 1.00 d . . .
F10 F 1.298(1) 0.3618(5) 1.227(1) 0.257(5) Uani 1.00 d . . .
F11 F 1.4808(7) 0.3833(7) 1.1953(9) 0.243(4) Uani 1.00 d . . .
F12 F 1.3374(7) 0.4661(4) 1.3148(8) 0.171(3) Uani 1.00 d . . .
N1 N 0.9885(3) 0.2798(2) 0.8505(4) 0.0301(9) Uani 1.00 d . . .
N2 N 1.1782(3) 0.2562(2) 0.6264(4) 0.0307(9) Uani 1.00 d . . .
N3s N 1.7131(7) 0.2256(4) 1.098(1) 0.099(3) Uani 1.00 d . . .
N11 N 0.9492(3) 0.1904(2) 0.5636(4) 0.0321(9) Uani 1.00 d . . .
N21 N 0.8167(3) 0.3270(2) 0.6356(4) 0.0315(9) Uani 1.00 d . . .
N31 N 1.0437(3) 0.3884(2) 0.6556(4) 0.0301(9) Uani 1.00 d . . .
N41 N 1.4395(4) 0.1951(3) 0.5524(9) 0.070(2) Uani 1.00 d . . .
C1 C 1.1104(4) 0.2890(3) 0.9234(5) 0.035(1) Uani 1.00 d . . .
C2 C 1.2009(4) 0.2424(2) 0.8057(5) 0.035(1) Uani 1.00 d . . .
C3s C 1.6311(7) 0.2015(4) 1.1077(9) 0.075(2) Uani 1.00 d . . .
C4s C 1.527(1) 0.1724(8) 1.124(2) 0.137(5) Uani 1.00 d . . .
C12 C 0.9367(4) 0.1637(2) 0.7043(6) 0.035(1) Uani 1.00 d . . .
C13 C 0.9029(5) 0.0969(3) 0.6970(7) 0.048(1) Uani 1.00 d . . .
C14 C 0.8795(5) 0.0592(3) 0.5409(9) 0.057(2) Uani 1.00 d . . .
C15 C 0.8897(5) 0.0874(3) 0.3977(7) 0.053(2) Uani 1.00 d . . .
C16 C 0.9263(5) 0.1529(2) 0.4127(6) 0.042(1) Uani 1.00 d . . .
C17 C 0.9610(4) 0.2075(2) 0.8694(5) 0.037(1) Uani 1.00 d . . .
C22 C 0.7885(4) 0.3426(2) 0.7988(5) 0.034(1) Uani 1.00 d . . .
C23 C 0.6717(4) 0.3633(3) 0.8447(7) 0.048(1) Uani 1.00 d . . .
C24 C 0.5835(5) 0.3695(4) 0.7202(8) 0.059(2) Uani 1.00 d . . .
C25 C 0.6128(5) 0.3531(4) 0.5554(8) 0.059(2) Uani 1.00 d . . .
C26 C 0.7296(4) 0.3321(3) 0.5144(6) 0.043(1) Uani 1.00 d . . .
C27 C 0.8925(4) 0.3376(2) 0.9229(5) 0.036(1) Uani 1.00 d . . .
C32 C 1.1604(4) 0.3879(2) 0.6450(5) 0.034(1) Uani 1.00 d . . .
C33 C 1.2073(5) 0.4505(3) 0.6717(7) 0.045(1) Uani 1.00 d . . .
C34 C 1.1337(5) 0.5147(3) 0.7076(7) 0.050(1) Uani 1.00 d . . .
C35 C 1.0135(5) 0.5154(2) 0.7190(7) 0.045(1) Uani 1.00 d . . .
C36 C 0.9716(4) 0.4522(2) 0.6918(6) 0.038(1) Uani 1.00 d . . .
C37 C 1.2351(4) 0.3167(2) 0.5935(6) 0.039(1) Uani 1.00 d . . .
C42 C 1.3532(4) 0.1574(3) 0.5625(6) 0.043(1) Uani 1.00 d . . .
C43 C 1.3745(5) 0.0931(3) 0.6218(8) 0.052(2) Uani 1.00 d . . .
C44 C 1.4878(5) 0.0660(3) 0.6754(8) 0.061(2) Uani 1.00 d . . .
C45 C 1.5760(6) 0.1047(4) 0.668(1) 0.079(2) Uani 1.00 d . . .
C46 C 1.5485(6) 0.1675(4) 0.607(1) 0.094(3) Uani 1.00 d . . .
C47 C 1.2285(4) 0.1892(2) 0.5112(6) 0.038(1) Uani 1.00 d . . .
H1a H 1.1202 0.3380 0.9333 0.0420 Uiso 1.00 calc . . .
H1b H 1.1210 0.2752 1.0318 0.0420 Uiso 1.00 calc . . .
H2a H 1.1978 0.1937 0.8105 0.0436 Uiso 1.00 calc . . .
H2b H 1.2786 0.2520 0.8438 0.0436 Uiso 1.00 calc . . .
H4sa H 1.4614 0.2068 1.1588 0.1599 Uiso 1.00 calc . . .
H4sb H 1.5050 0.1433 1.0208 0.1599 Uiso 1.00 calc . . .
H4sc H 1.5419 0.1389 1.2071 0.1599 Uiso 1.00 calc . . .
H13 H 0.8945 0.0783 0.7989 0.0583 Uiso 1.00 calc . . .
H14 H 0.8584 0.0125 0.5315 0.0690 Uiso 1.00 calc . . .
H15 H 0.8722 0.0619 0.2889 0.0626 Uiso 1.00 calc . . .
H16 H 0.9371 0.1720 0.3130 0.0502 Uiso 1.00 calc . . .
H17a H 1.0271 0.1823 0.9253 0.0445 Uiso 1.00 calc . . .
H17b H 0.8930 0.2138 0.9362 0.0445 Uiso 1.00 calc . . .
H23 H 0.6526 0.3737 0.9613 0.0583 Uiso 1.00 calc . . .
H24 H 0.5020 0.3852 0.7466 0.0698 Uiso 1.00 calc . . .
H25 H 0.5513 0.3568 0.4693 0.0724 Uiso 1.00 calc . . .
H26 H 0.7499 0.3206 0.3989 0.0510 Uiso 1.00 calc . . .
H27a H 0.8688 0.3271 1.0249 0.0438 Uiso 1.00 calc . . .
H27b H 0.9213 0.3822 0.9446 0.0438 Uiso 1.00 calc . . .
H33 H 1.2920 0.4489 0.6674 0.0547 Uiso 1.00 calc . . .
H34 H 1.1659 0.5585 0.7236 0.0594 Uiso 1.00 calc . . .
H35 H 0.9612 0.5597 0.7463 0.0534 Uiso 1.00 calc . . .
H36 H 0.8884 0.4526 0.6980 0.0463 Uiso 1.00 calc . . .
H37a H 1.3099 0.3151 0.6525 0.0481 Uiso 1.00 calc . . .
H37b H 1.2478 0.3108 0.4756 0.0481 Uiso 1.00 calc . . .
H43 H 1.3094 0.0673 0.6243 0.0628 Uiso 1.00 calc . . .
H44 H 1.5043 0.0214 0.7176 0.0734 Uiso 1.00 calc . . .
H45 H 1.6563 0.0887 0.7048 0.0915 Uiso 1.00 calc . . .
H46 H 1.6113 0.1944 0.6055 0.1035 Uiso 1.00 calc . . .
H47a H 1.1776 0.1542 0.5102 0.0466 Uiso 1.00 calc . . .
H47b H 1.2285 0.1999 0.4003 0.0466 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL1 RH1 N1 178.9(1) . 1_555 1_555 yes
CL1 RH1 N2 93.61(10) . 1_555 1_555 yes
CL1 RH1 N11 95.2(1) . 1_555 1_555 yes
CL1 RH1 N21 97.4(1) . 1_555 1_555 yes
CL1 RH1 N31 86.87(10) . 1_555 1_555 yes
N1 RH1 N2 87.1(1) . 1_555 1_555 yes
N1 RH1 N11 83.8(1) . 1_555 1_555 yes
N1 RH1 N21 81.9(1) . 1_555 1_555 yes
N1 RH1 N31 94.1(1) . 1_555 1_555 yes
N2 RH1 N11 96.2(1) . 1_555 1_555 yes
N2 RH1 N21 168.4(1) . 1_555 1_555 yes
N2 RH1 N31 81.9(1) . 1_555 1_555 yes
N11 RH1 N21 86.5(1) . 1_555 1_555 yes
N11 RH1 N31 177.3(1) . 1_555 1_555 yes
N21 RH1 N31 95.0(1) . 1_555 1_555 yes
F1 P1 F2 89.7(2) . 1_555 1_555 no
F1 P1 F3 89.6(3) . 1_555 1_555 no
F1 P1 F4 90.4(2) . 1_555 1_555 no
F1 P1 F5 91.4(3) . 1_555 1_555 no
F1 P1 F6 178.9(2) . 1_555 1_555 no
F2 P1 F3 91.1(3) . 1_555 1_555 no
F2 P1 F4 178.1(3) . 1_555 1_555 no
F2 P1 F5 89.9(3) . 1_555 1_555 no
F2 P1 F6 91.4(2) . 1_555 1_555 no
F3 P1 F4 90.8(3) . 1_555 1_555 no
F3 P1 F5 178.7(3) . 1_555 1_555 no
F3 P1 F6 90.8(3) . 1_555 1_555 no
F4 P1 F5 88.2(3) . 1_555 1_555 no
F4 P1 F6 88.5(2) . 1_555 1_555 no
F5 P1 F6 88.3(3) . 1_555 1_555 no
F7 P2 F8 85.7(4) . 1_555 1_555 no
F7 P2 F9 87.3(4) . 1_555 1_555 no
F7 P2 F10 91.4(4) . 1_555 1_555 no
F7 P2 F11 90.5(4) . 1_555 1_555 no
F7 P2 F12 175.1(4) . 1_555 1_555 no
F8 P2 F9 87.1(6) . 1_555 1_555 no
F8 P2 F10 173.7(7) . 1_555 1_555 no
F8 P2 F11 88.3(6) . 1_555 1_555 no
F8 P2 F12 93.8(4) . 1_555 1_555 no
F9 P2 F10 87.1(7) . 1_555 1_555 no
F9 P2 F11 175.0(6) . 1_555 1_555 no
F9 P2 F12 87.8(4) . 1_555 1_555 no
F10 P2 F11 97.4(7) . 1_555 1_555 no
F10 P2 F12 88.6(4) . 1_555 1_555 no
F11 P2 F12 94.4(5) . 1_555 1_555 no
RH1 N1 C1 104.9(2) . 1_555 1_555 no
RH1 N1 C17 111.3(3) . 1_555 1_555 no
RH1 N1 C27 106.2(2) . 1_555 1_555 no
C1 N1 C17 110.8(3) . 1_555 1_555 no
C1 N1 C27 113.3(3) . 1_555 1_555 no
C17 N1 C27 110.2(3) . 1_555 1_555 no
RH1 N2 C2 104.5(2) . 1_555 1_555 no
RH1 N2 C37 106.5(2) . 1_555 1_555 no
RH1 N2 C47 116.4(3) . 1_555 1_555 no
C2 N2 C37 112.1(3) . 1_555 1_555 no
C2 N2 C47 108.3(3) . 1_555 1_555 no
C37 N2 C47 109.0(3) . 1_555 1_555 no
RH1 N11 C12 114.4(3) . 1_555 1_555 no
RH1 N11 C16 125.8(3) . 1_555 1_555 no
C12 N11 C16 119.8(4) . 1_555 1_555 no
RH1 N21 C22 112.8(3) . 1_555 1_555 no
RH1 N21 C26 127.3(3) . 1_555 1_555 no
C22 N21 C26 119.8(4) . 1_555 1_555 no
RH1 N31 C32 114.5(3) . 1_555 1_555 no
RH1 N31 C36 126.9(3) . 1_555 1_555 no
C32 N31 C36 118.5(4) . 1_555 1_555 no
C42 N41 C46 116.2(5) . 1_555 1_555 no
N1 C1 C2 107.8(3) . 1_555 1_555 no
N1 C1 H1a 110.1 . 1_555 1_555 no
N1 C1 H1b 110.1 . 1_555 1_555 no
C2 C1 H1a 109.8 . 1_555 1_555 no
C2 C1 H1b 110.4 . 1_555 1_555 no
H1a C1 H1b 108.6 . 1_555 1_555 no
N2 C2 C1 112.3(3) . 1_555 1_555 no
N2 C2 H2a 109.6 . 1_555 1_555 no
N2 C2 H2b 109.1 . 1_555 1_555 no
C1 C2 H2a 108.5 . 1_555 1_555 no
C1 C2 H2b 108.6 . 1_555 1_555 no
H2a C2 H2b 108.7 . 1_555 1_555 no
N3s C3s C4s 178.4(9) . 1_555 1_555 no
C3s C4s H4sa 113.7 . 1_555 1_555 no
C3s C4s H4sb 111.7 . 1_555 1_555 no
C3s C4s H4sc 110.2 . 1_555 1_555 no
H4sa C4s H4sb 109.1 . 1_555 1_555 no
H4sa C4s H4sc 107.1 . 1_555 1_555 no
H4sb C4s H4sc 104.5 . 1_555 1_555 no
N11 C12 C13 121.3(4) . 1_555 1_555 no
N11 C12 C17 118.1(4) . 1_555 1_555 no
C13 C12 C17 120.5(4) . 1_555 1_555 no
C12 C13 C14 118.1(5) . 1_555 1_555 no
C12 C13 H13 120.4 . 1_555 1_555 no
C14 C13 H13 121.5 . 1_555 1_555 no
C13 C14 C15 120.4(5) . 1_555 1_555 no
C13 C14 H14 120.1 . 1_555 1_555 no
C15 C14 H14 119.4 . 1_555 1_555 no
C14 C15 C16 118.8(5) . 1_555 1_555 no
C14 C15 H15 120.9 . 1_555 1_555 no
C16 C15 H15 120.3 . 1_555 1_555 no
N11 C16 C15 121.5(5) . 1_555 1_555 no
N11 C16 H16 119.1 . 1_555 1_555 no
C15 C16 H16 119.3 . 1_555 1_555 no
N1 C17 C12 112.3(3) . 1_555 1_555 no
N1 C17 H17a 109.1 . 1_555 1_555 no
N1 C17 H17b 109.3 . 1_555 1_555 no
C12 C17 H17a 108.8 . 1_555 1_555 no
C12 C17 H17b 108.8 . 1_555 1_555 no
H17a C17 H17b 108.5 . 1_555 1_555 no
N21 C22 C23 121.3(4) . 1_555 1_555 no
N21 C22 C27 115.3(4) . 1_555 1_555 no
C23 C22 C27 123.4(4) . 1_555 1_555 no
C22 C23 C24 118.6(5) . 1_555 1_555 no
C22 C23 H23 120.5 . 1_555 1_555 no
C24 C23 H23 120.9 . 1_555 1_555 no
C23 C24 C25 119.7(5) . 1_555 1_555 no
C23 C24 H24 121.2 . 1_555 1_555 no
C25 C24 H24 119.0 . 1_555 1_555 no
C24 C25 C26 120.1(5) . 1_555 1_555 no
C24 C25 H25 119.5 . 1_555 1_555 no
C26 C25 H25 120.4 . 1_555 1_555 no
N21 C26 C25 120.5(5) . 1_555 1_555 no
N21 C26 H26 119.5 . 1_555 1_555 no
C25 C26 H26 120.0 . 1_555 1_555 no
N1 C27 C22 108.7(3) . 1_555 1_555 no
N1 C27 H27a 110.0 . 1_555 1_555 no
N1 C27 H27b 109.7 . 1_555 1_555 no
C22 C27 H27a 110.1 . 1_555 1_555 no
C22 C27 H27b 109.5 . 1_555 1_555 no
H27a C27 H27b 108.9 . 1_555 1_555 no
N31 C32 C33 121.3(4) . 1_555 1_555 no
N31 C32 C37 116.5(4) . 1_555 1_555 no
C33 C32 C37 122.1(4) . 1_555 1_555 no
C32 C33 C34 119.8(5) . 1_555 1_555 no
C32 C33 H33 120.1 . 1_555 1_555 no
C34 C33 H33 120.1 . 1_555 1_555 no
C33 C34 C35 119.0(5) . 1_555 1_555 no
C33 C34 H34 120.0 . 1_555 1_555 no
C35 C34 H34 121.0 . 1_555 1_555 no
C34 C35 C36 118.9(4) . 1_555 1_555 no
C34 C35 H35 120.1 . 1_555 1_555 no
C36 C35 H35 121.0 . 1_555 1_555 no
N31 C36 C35 122.5(4) . 1_555 1_555 no
N31 C36 H36 118.5 . 1_555 1_555 no
C35 C36 H36 119.1 . 1_555 1_555 no
N2 C37 C32 112.5(4) . 1_555 1_555 no
N2 C37 H37a 109.0 . 1_555 1_555 no
N2 C37 H37b 108.5 . 1_555 1_555 no
C32 C37 H37a 109.3 . 1_555 1_555 no
C32 C37 H37b 108.8 . 1_555 1_555 no
H37a C37 H37b 108.6 . 1_555 1_555 no
N41 C42 C43 122.2(5) . 1_555 1_555 no
N41 C42 C47 117.4(5) . 1_555 1_555 no
C43 C42 C47 120.4(5) . 1_555 1_555 no
C42 C43 C44 120.0(5) . 1_555 1_555 no
C42 C43 H43 119.2 . 1_555 1_555 no
C44 C43 H43 120.8 . 1_555 1_555 no
C43 C44 C45 118.2(6) . 1_555 1_555 no
C43 C44 H44 121.3 . 1_555 1_555 no
C45 C44 H44 120.5 . 1_555 1_555 no
C44 C45 C46 118.5(6) . 1_555 1_555 no
C44 C45 H45 121.8 . 1_555 1_555 no
C46 C45 H45 119.7 . 1_555 1_555 no
N41 C46 C45 124.9(6) . 1_555 1_555 no
N41 C46 H46 117.8 . 1_555 1_555 no
C45 C46 H46 117.2 . 1_555 1_555 no
N2 C47 C42 113.5(4) . 1_555 1_555 no
N2 C47 H47a 108.6 . 1_555 1_555 no
N2 C47 H47b 109.0 . 1_555 1_555 no
C42 C47 H47a 108.6 . 1_555 1_555 no
C42 C47 H47b 108.8 . 1_555 1_555 no
H47a C47 H47b 108.2 . 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RH1 CL1 2.344(1) . . yes
RH1 N1 2.036(3) . . yes
RH1 N2 2.103(4) . . yes
RH1 N11 2.030(4) . . yes
RH1 N21 2.043(4) . . yes
RH1 N31 2.045(3) . . yes
P1 F1 1.572(4) . . no
P1 F2 1.577(4) . . no
P1 F3 1.573(5) . . no
P1 F4 1.605(4) . . no
P1 F5 1.559(5) . . no
P1 F6 1.580(4) . . no
P2 F7 1.583(5) . . no
P2 F8 1.523(7) . . no
P2 F9 1.547(7) . . no
P2 F10 1.494(6) . . no
P2 F11 1.486(7) . . no
P2 F12 1.554(5) . . no
N1 C1 1.504(5) . . no
N1 C17 1.510(6) . . no
N1 C27 1.495(5) . . no
N2 C2 1.516(5) . . no
N2 C37 1.494(6) . . no
N2 C47 1.513(5) . . no
N3s C3s 1.125(9) . . no
N11 C12 1.350(5) . . no
N11 C16 1.348(6) . . no
N21 C22 1.355(6) . . no
N21 C26 1.353(6) . . no
N31 C32 1.341(6) . . no
N31 C36 1.355(6) . . no
N41 C42 1.334(7) . . no
N41 C46 1.343(9) . . no
C1 C2 1.523(6) . . no
C1 H1a 0.957 . . no
C1 H1b 0.953 . . no
C2 H2a 0.951 . . no
C2 H2b 0.958 . . no
C3s C4s 1.42(1) . . no
C4s H4sa 0.935 . . no
C4s H4sb 0.969 . . no
C4s H4sc 0.993 . . no
C12 C13 1.395(6) . . no
C12 C17 1.496(7) . . no
C13 C14 1.385(8) . . no
C13 H13 0.968 . . no
C14 C15 1.378(9) . . no
C14 H14 0.959 . . no
C15 C16 1.379(7) . . no
C15 H15 0.962 . . no
C16 H16 0.964 . . no
C17 H17a 0.954 . . no
C17 H17b 0.957 . . no
C22 C23 1.384(6) . . no
C22 C27 1.504(6) . . no
C23 C24 1.381(8) . . no
C23 H23 0.965 . . no
C24 C25 1.372(9) . . no
C24 H24 0.956 . . no
C25 C26 1.374(8) . . no
C25 H25 0.958 . . no
C26 H26 0.960 . . no
C27 H27a 0.949 . . no
C27 H27b 0.958 . . no
C32 C33 1.379(6) . . no
C32 C37 1.496(6) . . no
C33 C34 1.370(8) . . no
C33 H33 0.966 . . no
C34 C35 1.380(8) . . no
C34 H34 0.963 . . no
C35 C36 1.362(7) . . no
C35 H35 0.956 . . no
C36 H36 0.955 . . no
C37 H37a 0.949 . . no
C37 H37b 0.961 . . no
C42 C43 1.377(7) . . no
C42 C47 1.510(7) . . no
C43 C44 1.379(8) . . no
C43 H43 0.966 . . no
C44 C45 1.362(10) . . no
C44 H44 0.960 . . no
C45 C46 1.36(1) . . no
C45 H45 0.960 . . no
C46 H46 0.957 . . no
C47 H47a 0.961 . . no
C47 H47b 0.954 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
CL1 C27 3.503(4) . 1_554 ?
CL1 C1 3.515(4) . 1_554 ?
F1 C13 3.299(7) . 2_757 ?
F1 C15 3.539(7) . 2_756 ?
F1 C3s 3.546(9) . 2_857 ?
F2 C47 3.171(6) . 1_556 ?
F2 C43 3.341(7) . 1_556 ?
F2 C42 3.347(7) . 1_556 ?
F2 C45 3.406(8) . 2_857 ?
F2 C14 3.459(8) . 2_757 ?
F2 C44 3.499(7) . 2_857 ?
F3 C44 3.395(9) . . ?
F3 F3 3.452(10) . 2_857 ?
F3 C4s 3.51(1) . . ?
F3 C43 3.540(8) . . ?
F4 C43 3.247(7) . . ?
F4 C13 3.351(7) . . ?
F4 C17 3.407(6) . . ?
F4 C12 3.409(6) . . ?
F4 C15 3.455(6) . 2_756 ?
F5 C16 3.257(7) . 1_556 ?
F5 C15 3.361(8) . 1_556 ?
F5 C17 3.444(7) . . ?
F6 C2 3.272(6) . . ?
F6 C47 3.398(6) . 1_556 ?
F6 C1 3.423(6) . . ?
F6 C17 3.545(7) . . ?
F7 C2 3.250(7) . . ?
F7 C1 3.380(7) . . ?
F7 C37 3.382(7) . . ?
F7 C24 3.414(8) . 1_655 ?
F7 C33 3.472(8) . . ?
F7 C32 3.477(7) . . ?
F8 F8 3.09(1) . 2_867 ?
F8 C23 3.261(9) . 2_767 ?
F8 C24 3.429(10) . 2_767 ?
F8 C24 3.595(10) . 1_655 ?
F9 C35 3.188(9) . 2_767 ?
F9 C36 3.193(8) . 2_767 ?
F9 C33 3.40(1) . . ?
F9 C1 3.53(1) . . ?
F10 C37 3.380(8) . 1_556 ?
F10 C1 3.43(1) . . ?
F11 C25 3.283(9) . 1_656 ?
F12 C33 3.419(9) . 1_556 ?
F12 C24 3.49(1) . 2_767 ?
F12 C25 3.595(10) . 2_767 ?
N3s C17 3.430(9) . 1_655 ?
N3s C23 3.562(10) . 1_655 ?
C14 C14 3.29(1) . 2_756 ?
C14 C15 3.589(9) . 2_756 ?
C34 C36 3.494(7) . 2_766 ?
C35 C35 3.50(1) . 2_766 ?
C35 C36 3.504(7) . 2_766 ?
C44 C44 3.48(1) . 2_856 ?
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
RH1 N1 C1 C2 -47.3(4) 1_555 1_555 1_555 1_555 no
RH1 N1 C17 C12 -3.8(4) 1_555 1_555 1_555 1_555 no
RH1 N1 C27 C22 41.3(4) 1_555 1_555 1_555 1_555 no
RH1 N2 C2 C1 -28.9(4) 1_555 1_555 1_555 1_555 no
RH1 N2 C37 C32 30.1(4) 1_555 1_555 1_555 1_555 no
RH1 N2 C47 C42 -164.9(3) 1_555 1_555 1_555 1_555 no
RH1 N11 C12 C13 178.1(4) 1_555 1_555 1_555 1_555 no
RH1 N11 C12 C17 -2.4(5) 1_555 1_555 1_555 1_555 no
RH1 N11 C16 C15 -175.9(4) 1_555 1_555 1_555 1_555 no
RH1 N21 C22 C23 -175.1(4) 1_555 1_555 1_555 1_555 no
RH1 N21 C22 C27 6.6(5) 1_555 1_555 1_555 1_555 no
RH1 N21 C26 C25 174.8(4) 1_555 1_555 1_555 1_555 no
RH1 N31 C32 C33 178.4(4) 1_555 1_555 1_555 1_555 no
RH1 N31 C32 C37 1.7(5) 1_555 1_555 1_555 1_555 no
RH1 N31 C36 C35 -178.0(4) 1_555 1_555 1_555 1_555 no
CL1 RH1 N1 C1 153(5) 1_555 1_555 1_555 1_555 no
CL1 RH1 N1 C17 34(5) 1_555 1_555 1_555 1_555 no
CL1 RH1 N1 C27 -85(5) 1_555 1_555 1_555 1_555 no
CL1 RH1 N2 C2 -177.8(2) 1_555 1_555 1_555 1_555 no
CL1 RH1 N2 C37 63.4(3) 1_555 1_555 1_555 1_555 no
CL1 RH1 N2 C47 -58.4(3) 1_555 1_555 1_555 1_555 no
CL1 RH1 N11 C12 -179.3(3) 1_555 1_555 1_555 1_555 no
CL1 RH1 N11 C16 -2.9(4) 1_555 1_555 1_555 1_555 no
CL1 RH1 N21 C22 -166.8(3) 1_555 1_555 1_555 1_555 no
CL1 RH1 N21 C26 18.1(4) 1_555 1_555 1_555 1_555 no
CL1 RH1 N31 C32 -81.5(3) 1_555 1_555 1_555 1_555 no
CL1 RH1 N31 C36 96.0(4) 1_555 1_555 1_555 1_555 no
N1 RH1 N2 C2 1.3(3) 1_555 1_555 1_555 1_555 no
N1 RH1 N2 C37 -117.5(3) 1_555 1_555 1_555 1_555 no
N1 RH1 N2 C47 120.7(3) 1_555 1_555 1_555 1_555 no
N1 RH1 N11 C12 0.1(3) 1_555 1_555 1_555 1_555 no
N1 RH1 N11 C16 176.5(4) 1_555 1_555 1_555 1_555 no
N1 RH1 N21 C22 14.1(3) 1_555 1_555 1_555 1_555 no
N1 RH1 N21 C26 -160.9(4) 1_555 1_555 1_555 1_555 no
N1 RH1 N31 C32 99.0(3) 1_555 1_555 1_555 1_555 no
N1 RH1 N31 C36 -83.4(4) 1_555 1_555 1_555 1_555 no
N1 C1 C2 N2 52.7(5) 1_555 1_555 1_555 1_555 no
N1 C17 C12 N11 4.2(6) 1_555 1_555 1_555 1_555 no
N1 C17 C12 C13 -176.3(4) 1_555 1_555 1_555 1_555 no
N1 C27 C22 N21 -32.5(5) 1_555 1_555 1_555 1_555 no
N1 C27 C22 C23 149.2(5) 1_555 1_555 1_555 1_555 no
N2 RH1 N1 C1 25.5(3) 1_555 1_555 1_555 1_555 no
N2 RH1 N1 C17 -94.4(3) 1_555 1_555 1_555 1_555 no
N2 RH1 N1 C27 145.7(3) 1_555 1_555 1_555 1_555 no
N2 RH1 N11 C12 86.5(3) 1_555 1_555 1_555 1_555 no
N2 RH1 N11 C16 -97.1(4) 1_555 1_555 1_555 1_555 no
N2 RH1 N21 C22 -5.2(8) 1_555 1_555 1_555 1_555 no
N2 RH1 N21 C26 179.7(6) 1_555 1_555 1_555 1_555 no
N2 RH1 N31 C32 12.6(3) 1_555 1_555 1_555 1_555 no
N2 RH1 N31 C36 -169.9(4) 1_555 1_555 1_555 1_555 no
N2 C37 C32 N31 -22.4(6) 1_555 1_555 1_555 1_555 no
N2 C37 C32 C33 161.0(4) 1_555 1_555 1_555 1_555 no
N2 C47 C42 N41 -66.7(6) 1_555 1_555 1_555 1_555 no
N2 C47 C42 C43 111.3(5) 1_555 1_555 1_555 1_555 no
N11 RH1 N1 C1 122.0(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N1 C17 2.1(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N1 C27 -117.8(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N2 C2 -82.1(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N2 C37 159.1(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N2 C47 37.3(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N21 C22 98.4(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N21 C26 -76.7(4) 1_555 1_555 1_555 1_555 no
N11 RH1 N31 C32 58(3) 1_555 1_555 1_555 1_555 no
N11 RH1 N31 C36 -123(2) 1_555 1_555 1_555 1_555 no
N11 C12 C13 C14 -1.6(8) 1_555 1_555 1_555 1_555 no
N11 C16 C15 C14 -1.7(8) 1_555 1_555 1_555 1_555 no
N21 RH1 N1 C1 -150.7(3) 1_555 1_555 1_555 1_555 no
N21 RH1 N1 C17 89.4(3) 1_555 1_555 1_555 1_555 no
N21 RH1 N1 C27 -30.5(3) 1_555 1_555 1_555 1_555 no
N21 RH1 N2 C2 20.5(8) 1_555 1_555 1_555 1_555 no
N21 RH1 N2 C37 -98.3(7) 1_555 1_555 1_555 1_555 no
N21 RH1 N2 C47 139.9(6) 1_555 1_555 1_555 1_555 no
N21 RH1 N11 C12 -82.2(3) 1_555 1_555 1_555 1_555 no
N21 RH1 N11 C16 94.2(4) 1_555 1_555 1_555 1_555 no
N21 RH1 N31 C32 -178.7(3) 1_555 1_555 1_555 1_555 no
N21 RH1 N31 C36 -1.2(4) 1_555 1_555 1_555 1_555 no
N21 C22 C23 C24 -1.4(8) 1_555 1_555 1_555 1_555 no
N21 C26 C25 C24 0.5(9) 1_555 1_555 1_555 1_555 no
N31 RH1 N1 C1 -56.2(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N1 C17 -176.1(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N1 C27 64.0(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N2 C2 95.9(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N2 C37 -22.9(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N2 C47 -144.7(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N11 C12 40(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N11 C16 -142(2) 1_555 1_555 1_555 1_555 no
N31 RH1 N21 C22 -79.3(3) 1_555 1_555 1_555 1_555 no
N31 RH1 N21 C26 105.6(4) 1_555 1_555 1_555 1_555 no
N31 C32 C33 C34 -0.9(7) 1_555 1_555 1_555 1_555 no
N31 C36 C35 C34 0.7(8) 1_555 1_555 1_555 1_555 no
N41 C42 C43 C44 0.9(9) 1_555 1_555 1_555 1_555 no
N41 C46 C45 C44 0(1) 1_555 1_555 1_555 1_555 no
C1 N1 C17 C12 -120.1(4) 1_555 1_555 1_555 1_555 no
C1 N1 C27 C22 155.9(3) 1_555 1_555 1_555 1_555 no
C1 C2 N2 C37 86.1(4) 1_555 1_555 1_555 1_555 no
C1 C2 N2 C47 -153.6(4) 1_555 1_555 1_555 1_555 no
C2 N2 C37 C32 -83.6(4) 1_555 1_555 1_555 1_555 no
C2 N2 C47 C42 -47.5(5) 1_555 1_555 1_555 1_555 no
C2 C1 N1 C17 72.9(4) 1_555 1_555 1_555 1_555 no
C2 C1 N1 C27 -162.7(3) 1_555 1_555 1_555 1_555 no
C12 N11 C16 C15 0.2(7) 1_555 1_555 1_555 1_555 no
C12 C13 C14 C15 0.1(9) 1_555 1_555 1_555 1_555 no
C12 C17 N1 C27 113.7(4) 1_555 1_555 1_555 1_555 no
C13 C12 N11 C16 1.5(7) 1_555 1_555 1_555 1_555 no
C13 C14 C15 C16 1.5(9) 1_555 1_555 1_555 1_555 no
C14 C13 C12 C17 178.9(5) 1_555 1_555 1_555 1_555 no
C16 N11 C12 C17 -179.0(4) 1_555 1_555 1_555 1_555 no
C17 N1 C27 C22 -79.3(4) 1_555 1_555 1_555 1_555 no
C22 N21 C26 C25 0.0(7) 1_555 1_555 1_555 1_555 no
C22 C23 C24 C25 1.8(10) 1_555 1_555 1_555 1_555 no
C23 C22 N21 C26 0.4(7) 1_555 1_555 1_555 1_555 no
C23 C24 C25 C26 -1(1) 1_555 1_555 1_555 1_555 no
C24 C23 C22 C27 176.8(5) 1_555 1_555 1_555 1_555 no
C26 N21 C22 C27 -177.9(4) 1_555 1_555 1_555 1_555 no
C32 N31 C36 C35 -0.6(7) 1_555 1_555 1_555 1_555 no
C32 C33 C34 C35 1.0(8) 1_555 1_555 1_555 1_555 no
C32 C37 N2 C47 156.5(4) 1_555 1_555 1_555 1_555 no
C33 C32 N31 C36 0.7(6) 1_555 1_555 1_555 1_555 no
C33 C34 C35 C36 -0.9(8) 1_555 1_555 1_555 1_555 no
C34 C33 C32 C37 175.6(5) 1_555 1_555 1_555 1_555 no
C36 N31 C32 C37 -176.0(4) 1_555 1_555 1_555 1_555 no
C37 N2 C47 C42 74.7(5) 1_555 1_555 1_555 1_555 no
C42 N41 C46 C45 0(1) 1_555 1_555 1_555 1_555 no
C42 C43 C44 C45 0.3(10) 1_555 1_555 1_555 1_555 no
C43 C42 N41 C46 -1.4(10) 1_555 1_555 1_555 1_555 no
C43 C44 C45 C46 0(1) 1_555 1_555 1_555 1_555 no
C44 C43 C42 C47 -177.1(5) 1_555 1_555 1_555 1_555 no
C46 N41 C42 C47 176.6(6) 1_555 1_555 1_555 1_555 no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-15T22:40:00+02:00
;
 Replaced the '$B-B (J' and '$B-T (J' character sequences with the '\a' and '\s'
 character sequences respectively in multiple data values.
;
