#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119487.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_7119487
loop_
_publ_author_name
Gyandshwar
Kumar
Rao
Wendy
Pell
Ilia
Korobkov
Darrin
Richeson
_publ_section_title
;
 Electrocatalytic reduction of CO2 using Mn complexes with unconventional
 coordination environments
;
_journal_name_full               Chem.Commun.
_journal_page_first              8010
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C37.5 H32.5 Br Cl10.5 Mn N3 O3 P2'
_chemical_formula_weight         1142.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                113.7345(11)
_cell_angle_beta                 98.8175(12)
_cell_angle_gamma                110.0101(11)
_cell_formula_units_Z            2
_cell_length_a                   12.8806(3)
_cell_length_b                   15.3050(3)
_cell_length_c                   15.3667(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.49
_cell_volume                     2452.06(10)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20923
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       plate
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11858
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0465
_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)+(0.0576P)²+1.8550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9706
_reflns_number_total             11858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03827a2.cif
_cod_data_source_block           dr155
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        2452.06(9)
_cod_original_formula_sum        'C37.50 H32.50 Br Cl10.50 Mn N3 O3 P2'
_cod_database_code               7119487
_shelx_shelxl_version_number     2014/7
_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_min   0.473
_shelx_estimated_absorpt_t_max   0.844
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
Mn1 Mn 0.35458(3) 0.06762(3) 0.37268(2) 0.02279(9) Uani 1 1 d . . . . .
Br1 Br 0.13257(3) 0.33729(2) 0.15187(2) 0.03750(8) Uani 1 1 d . . . . .
P1 P 0.43199(5) 0.24090(5) 0.41983(5) 0.02545(13) Uani 1 1 d . . . . .
P2 P 0.24303(6) -0.10960(5) 0.28818(4) 0.02532(13) Uani 1 1 d . . . . .
O1 O 0.5660(2) 0.05477(19) 0.3242(2) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.4686(2) 0.08827(19) 0.56555(16) 0.0540(6) Uani 1 1 d . . . . .
O3 O 0.1674(2) 0.09078(18) 0.45935(18) 0.0512(5) Uani 1 1 d . . . . .
N1 N 0.26884(17) 0.05561(16) 0.24116(15) 0.0251(4) Uani 1 1 d . . . . .
N2 N 0.37297(19) 0.24056(16) 0.31350(16) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.15917(19) -0.12609(16) 0.18118(15) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.2927(2) 0.14342(19) 0.23004(18) 0.0285(5) Uani 1 1 d . . . . .
C2 C 0.2391(3) 0.1366(2) 0.1404(2) 0.0387(6) Uani 1 1 d . . . . .
H2A H 0.2582 0.1984 0.1330 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1574(3) 0.0378(2) 0.0624(2) 0.0423(7) Uani 1 1 d . . . . .
H3A H 0.1202 0.0316 0.0004 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1284(3) -0.0522(2) 0.07237(19) 0.0371(6) Uani 1 1 d . . . . .
H4A H 0.0716 -0.1201 0.0186 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1853(2) -0.04016(19) 0.16393(18) 0.0271(5) Uani 1 1 d . . . . .
C6 C 0.4102(3) 0.3368(2) 0.3033(2) 0.0409(6) Uani 1 1 d . . . . .
H6A H 0.4666 0.3986 0.3680 0.061 Uiso 1 1 calc R U . . .
H6B H 0.4474 0.3283 0.2513 0.061 Uiso 1 1 calc R U . . .
H6C H 0.3417 0.3479 0.2839 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0755(3) -0.2330(2) 0.0984(2) 0.0399(6) Uani 1 1 d . . . . .
H7A H 0.0661 -0.2851 0.1220 0.060 Uiso 1 1 calc R U . . .
H7B H -0.0005 -0.2339 0.0763 0.060 Uiso 1 1 calc R U . . .
H7C H 0.1051 -0.2514 0.0418 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3928(2) 0.32281(19) 0.5196(2) 0.0308(5) Uani 1 1 d . . . . .
C9 C 0.3225(2) 0.3702(2) 0.5028(2) 0.0376(6) Uani 1 1 d . . . . .
H9A H 0.2975 0.3649 0.4387 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2894(3) 0.4256(2) 0.5813(3) 0.0487(7) Uani 1 1 d . . . . .
H10A H 0.2411 0.4577 0.5701 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3250(3) 0.4346(3) 0.6740(3) 0.0512(8) Uani 1 1 d . . . . .
H11A H 0.3028 0.4740 0.7270 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3933(3) 0.3867(3) 0.6911(2) 0.0470(7) Uani 1 1 d . . . . .
H12A H 0.4173 0.3922 0.7555 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4268(3) 0.3306(2) 0.6137(2) 0.0376(6) Uani 1 1 d . . . . .
H13A H 0.4734 0.2971 0.6252 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5886(2) 0.31693(19) 0.45186(19) 0.0280(5) Uani 1 1 d . . . . .
C15 C 0.6632(2) 0.3934(2) 0.5500(2) 0.0337(5) Uani 1 1 d . . . . .
H15A H 0.6314 0.4136 0.6026 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7833(3) 0.4401(2) 0.5716(2) 0.0415(6) Uani 1 1 d . . . . .
H16A H 0.8339 0.4917 0.6390 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8301(3) 0.4118(2) 0.4952(2) 0.0426(6) Uani 1 1 d . . . . .
H17A H 0.9128 0.4423 0.5104 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7567(3) 0.3393(2) 0.3969(2) 0.0413(6) Uani 1 1 d . . . . .
H18A H 0.7887 0.3222 0.3441 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6368(2) 0.2916(2) 0.3752(2) 0.0346(5) Uani 1 1 d . . . . .
H19A H 0.5867 0.2411 0.3074 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1425(2) -0.1569(2) 0.34708(19) 0.0313(5) Uani 1 1 d . . . . .
C21 C 0.0257(3) -0.1759(2) 0.3170(2) 0.0389(6) Uani 1 1 d . . . . .
H21A H -0.0057 -0.1734 0.2584 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0448(3) -0.1984(3) 0.3721(3) 0.0496(7) Uani 1 1 d . . . . .
H22A H -0.1243 -0.2109 0.3516 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0008(3) -0.2024(3) 0.4570(3) 0.0518(8) Uani 1 1 d . . . . .
H23A H -0.0479 -0.2184 0.4944 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1156(3) -0.1837(3) 0.4880(2) 0.0491(7) Uani 1 1 d . . . . .
H24A H 0.1460 -0.1867 0.5465 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1878(3) -0.1602(2) 0.4336(2) 0.0387(6) Uani 1 1 d . . . . .
H25A H 0.2676 -0.1464 0.4554 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2958(2) -0.20908(19) 0.23878(19) 0.0309(5) Uani 1 1 d . . . . .
C27 C 0.2608(3) -0.3004(2) 0.2482(2) 0.0410(6) Uani 1 1 d . . . . .
H27A H 0.2101 -0.3115 0.2855 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3005(3) -0.3758(2) 0.2025(3) 0.0511(8) Uani 1 1 d . . . . .
H28A H 0.2754 -0.4388 0.2081 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3745(3) -0.3603(3) 0.1502(3) 0.0549(9) Uani 1 1 d . . . . .
H29A H 0.4018 -0.4118 0.1204 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4101(3) -0.2697(3) 0.1403(3) 0.0546(8) Uani 1 1 d . . . . .
H30A H 0.4621 -0.2585 0.1040 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3694(3) -0.1954(2) 0.1838(2) 0.0437(7) Uani 1 1 d . . . . .
H31A H 0.3925 -0.1340 0.1756 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4824(2) 0.0579(2) 0.3372(2) 0.0337(5) Uani 1 1 d . . . . .
C33 C 0.4254(2) 0.0800(2) 0.48994(19) 0.0329(5) Uani 1 1 d . . . . .
C34 C 0.2360(2) 0.0813(2) 0.42318(19) 0.0324(5) Uani 1 1 d . . . . .
C35 C 0.2883(3) 0.3122(3) -0.0217(3) 0.0559(8) Uani 1 1 d . . . . .
H35A H 0.2424 0.3253 0.0251 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23102(15) 0.17547(9) -0.09941(10) 0.0981(4) Uani 1 1 d . . . . .
Cl2 Cl 0.27198(15) 0.37286(11) -0.09358(10) 0.0968(4) Uani 1 1 d . . . . .
Cl3 Cl 0.43521(11) 0.36749(12) 0.05134(10) 0.0945(4) Uani 1 1 d . . . . .
C36 C -0.0332(3) 0.1818(3) 0.2448(2) 0.0461(7) Uani 1 1 d . . . . .
H36A H -0.0029 0.1995 0.1949 0.055 Uiso 1 1 calc R U . . .
Cl4 Cl 0.01489(8) 0.29967(7) 0.35867(6) 0.0550(2) Uani 1 1 d . . . . .
Cl5 Cl 0.01799(12) 0.09669(10) 0.26337(11) 0.0828(3) Uani 1 1 d . . . . .
Cl6 Cl -0.18646(11) 0.11594(10) 0.19647(11) 0.0983(4) Uani 1 1 d . . . . .
C37 C -0.0879(3) 0.4335(3) 0.1621(3) 0.0548(8) Uani 1 1 d D . . . .
H37A H -0.0264 0.4074 0.1624 0.066 Uiso 1 1 calc R U . . .
Cl7 Cl -0.22148(16) 0.32868(12) 0.12868(12) 0.1172(6) Uani 1 1 d D . . . .
Cl8 Cl -0.09022(15) 0.47823(10) 0.07492(10) 0.0934(4) Uani 1 1 d D . . . .
Cl9 Cl -0.05102(10) 0.53771(10) 0.28343(8) 0.0851(4) Uani 1 1 d D . . . .
C38 C 0.4573(14) -0.0108(14) -0.0154(11) 0.147(5) Uani 0.5 1 d D U P A -1
H38A H 0.3738 -0.0661 -0.0532 0.176 Uiso 0.5 1 calc R U P A -1
Cl10 Cl 0.4930(6) 0.0167(5) 0.1038(4) 0.172(2) Uani 0.5 1 d D U P A -1
Cl11 Cl 0.5466(9) -0.0548(11) -0.0690(5) 0.319(6) Uani 0.5 1 d D U P A -1
Cl12 Cl 0.4742(5) 0.1069(5) -0.0146(6) 0.205(3) Uani 0.5 1 d D U P A -1
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C33 Mn1 C32 86.52(12) . .
C33 Mn1 C34 86.89(12) . .
C32 Mn1 C34 173.34(12) . .
C33 Mn1 N1 177.59(10) . .
C32 Mn1 N1 95.82(10) . .
C34 Mn1 N1 90.76(10) . .
C33 Mn1 P1 97.62(8) . .
C32 Mn1 P1 90.90(8) . .
C34 Mn1 P1 89.00(8) . .
N1 Mn1 P1 81.78(6) . .
C33 Mn1 P2 98.28(8) . .
C32 Mn1 P2 93.67(8) . .
C34 Mn1 P2 88.26(8) . .
N1 Mn1 P2 82.18(6) . .
P1 Mn1 P2 163.69(3) . .
N2 P1 C14 103.36(11) . .
N2 P1 C8 107.51(11) . .
C14 P1 C8 105.33(11) . .
N2 P1 Mn1 102.50(7) . .
C14 P1 Mn1 120.62(8) . .
C8 P1 Mn1 116.09(8) . .
N3 P2 C20 106.12(12) . .
N3 P2 C26 102.12(11) . .
C20 P2 C26 105.62(12) . .
N3 P2 Mn1 101.24(7) . .
C20 P2 Mn1 113.90(8) . .
C26 P2 Mn1 125.51(9) . .
C5 N1 C1 118.46(19) . .
C5 N1 Mn1 120.63(15) . .
C1 N1 Mn1 120.90(16) . .
C1 N2 C6 118.9(2) . .
C1 N2 P1 118.26(16) . .
C6 N2 P1 122.67(18) . .
C5 N3 C7 118.9(2) . .
C5 N3 P2 119.08(17) . .
C7 N3 P2 120.87(17) . .
N1 C1 C2 121.8(2) . .
N1 C1 N2 116.4(2) . .
C2 C1 N2 121.8(2) . .
C3 C2 C1 118.2(2) . .
C4 C3 C2 121.4(2) . .
C3 C4 C5 117.7(2) . .
N1 C5 N3 116.3(2) . .
N1 C5 C4 122.3(2) . .
N3 C5 C4 121.4(2) . .
C13 C8 C9 119.3(2) . .
C13 C8 P1 117.98(19) . .
C9 C8 P1 122.5(2) . .
C10 C9 C8 119.1(3) . .
C11 C10 C9 121.2(3) . .
C10 C11 C12 120.2(3) . .
C11 C12 C13 119.6(3) . .
C12 C13 C8 120.5(3) . .
C15 C14 C19 118.8(2) . .
C15 C14 P1 123.00(19) . .
C19 C14 P1 117.98(19) . .
C16 C15 C14 120.4(2) . .
C15 C16 C17 120.0(3) . .
C18 C17 C16 120.0(3) . .
C17 C18 C19 120.1(3) . .
C18 C19 C14 120.5(3) . .
C21 C20 C25 119.3(2) . .
C21 C20 P2 121.8(2) . .
C25 C20 P2 118.3(2) . .
C22 C21 C20 120.3(3) . .
C23 C22 C21 119.7(3) . .
C24 C23 C22 120.8(3) . .
C23 C24 C25 120.1(3) . .
C24 C25 C20 119.8(3) . .
C31 C26 C27 118.8(3) . .
C31 C26 P2 117.48(19) . .
C27 C26 P2 123.6(2) . .
C26 C27 C28 119.7(3) . .
C29 C28 C27 120.9(3) . .
C28 C29 C30 120.0(3) . .
C29 C30 C31 119.5(3) . .
C26 C31 C30 121.1(3) . .
O1 C32 Mn1 173.8(3) . .
O2 C33 Mn1 178.4(3) . .
O3 C34 Mn1 175.9(2) . .
Cl1 C35 Cl2 110.0(2) . .
Cl1 C35 Cl3 111.5(2) . .
Cl2 C35 Cl3 110.8(2) . .
Cl5 C36 Cl6 108.49(18) . .
Cl5 C36 Cl4 110.47(19) . .
Cl6 C36 Cl4 110.30(18) . .
Cl7 C37 Cl8 110.6(2) . .
Cl7 C37 Cl9 110.8(2) . .
Cl8 C37 Cl9 110.5(2) . .
Cl10 C38 Cl11 110.0(7) . .
Cl10 C38 Cl12 106.8(9) . .
Cl11 C38 Cl12 110.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C33 1.794(3) .
Mn1 C32 1.846(3) .
Mn1 C34 1.852(3) .
Mn1 N1 2.0532(19) .
Mn1 P1 2.2305(7) .
Mn1 P2 2.2435(7) .
P1 N2 1.690(2) .
P1 C14 1.815(3) .
P1 C8 1.817(3) .
P2 N3 1.694(2) .
P2 C20 1.807(3) .
P2 C26 1.815(3) .
O1 C32 1.137(3) .
O2 C33 1.145(3) .
O3 C34 1.133(3) .
N1 C5 1.358(3) .
N1 C1 1.360(3) .
N2 C1 1.390(3) .
N2 C6 1.467(3) .
N3 C5 1.385(3) .
N3 C7 1.468(3) .
C1 C2 1.389(3) .
C2 C3 1.377(4) .
C3 C4 1.376(4) .
C4 C5 1.390(3) .
C8 C13 1.389(4) .
C8 C9 1.394(4) .
C9 C10 1.391(4) .
C10 C11 1.362(5) .
C11 C12 1.381(5) .
C12 C13 1.389(4) .
C14 C15 1.391(4) .
C14 C19 1.395(4) .
C15 C16 1.382(4) .
C16 C17 1.385(4) .
C17 C18 1.378(4) .
C18 C19 1.379(4) .
C20 C21 1.392(4) .
C20 C25 1.396(4) .
C21 C22 1.385(4) .
C22 C23 1.381(5) .
C23 C24 1.371(5) .
C24 C25 1.394(4) .
C26 C31 1.382(4) .
C26 C27 1.389(3) .
C27 C28 1.395(4) .
C28 C29 1.359(5) .
C29 C30 1.383(5) .
C30 C31 1.385(4) .
C35 Cl1 1.735(4) .
C35 Cl2 1.736(4) .
C35 Cl3 1.745(4) .
C36 Cl5 1.744(3) .
C36 Cl6 1.746(4) .
C36 Cl4 1.750(3) .
C37 Cl7 1.725(4) .
C37 Cl8 1.734(4) .
C37 Cl9 1.750(4) .
C38 Cl10 1.653(13) .
C38 Cl11 1.682(13) .
C38 Cl12 1.734(15) .
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
C14 P1 N2 C1 129.1(2) . . . .
C8 P1 N2 C1 -119.8(2) . . . .
Mn1 P1 N2 C1 3.0(2) . . . .
C14 P1 N2 C6 -45.7(2) . . . .
C8 P1 N2 C6 65.4(2) . . . .
Mn1 P1 N2 C6 -171.8(2) . . . .
C20 P2 N3 C5 127.50(19) . . . .
C26 P2 N3 C5 -122.1(2) . . . .
Mn1 P2 N3 C5 8.3(2) . . . .
C20 P2 N3 C7 -64.6(2) . . . .
C26 P2 N3 C7 45.8(2) . . . .
Mn1 P2 N3 C7 176.2(2) . . . .
C5 N1 C1 C2 -3.8(4) . . . .
Mn1 N1 C1 C2 177.5(2) . . . .
C5 N1 C1 N2 175.8(2) . . . .
Mn1 N1 C1 N2 -3.0(3) . . . .
C6 N2 C1 N1 174.6(2) . . . .
P1 N2 C1 N1 -0.5(3) . . . .
C6 N2 C1 C2 -5.9(4) . . . .
P1 N2 C1 C2 179.1(2) . . . .
N1 C1 C2 C3 1.8(4) . . . .
N2 C1 C2 C3 -177.7(3) . . . .
C1 C2 C3 C4 0.4(5) . . . .
C2 C3 C4 C5 -0.5(5) . . . .
C1 N1 C5 N3 -176.2(2) . . . .
Mn1 N1 C5 N3 2.5(3) . . . .
C1 N1 C5 C4 3.7(4) . . . .
Mn1 N1 C5 C4 -177.5(2) . . . .
C7 N3 C5 N1 -175.9(2) . . . .
P2 N3 C5 N1 -7.7(3) . . . .
C7 N3 C5 C4 4.2(4) . . . .
P2 N3 C5 C4 172.3(2) . . . .
C3 C4 C5 N1 -1.6(4) . . . .
C3 C4 C5 N3 178.3(3) . . . .
N2 P1 C8 C13 176.7(2) . . . .
C14 P1 C8 C13 -73.5(2) . . . .
Mn1 P1 C8 C13 62.7(2) . . . .
N2 P1 C8 C9 2.1(3) . . . .
C14 P1 C8 C9 111.8(2) . . . .
Mn1 P1 C8 C9 -111.9(2) . . . .
C13 C8 C9 C10 0.9(4) . . . .
P1 C8 C9 C10 175.5(2) . . . .
C8 C9 C10 C11 0.4(5) . . . .
C9 C10 C11 C12 -1.3(5) . . . .
C10 C11 C12 C13 0.9(5) . . . .
C11 C12 C13 C8 0.4(5) . . . .
C9 C8 C13 C12 -1.3(4) . . . .
P1 C8 C13 C12 -176.1(2) . . . .
N2 P1 C14 C15 137.3(2) . . . .
C8 P1 C14 C15 24.6(2) . . . .
Mn1 P1 C14 C15 -109.1(2) . . . .
N2 P1 C14 C19 -47.4(2) . . . .
C8 P1 C14 C19 -160.0(2) . . . .
Mn1 P1 C14 C19 66.2(2) . . . .
C19 C14 C15 C16 -2.6(4) . . . .
P1 C14 C15 C16 172.7(2) . . . .
C14 C15 C16 C17 0.7(4) . . . .
C15 C16 C17 C18 2.0(4) . . . .
C16 C17 C18 C19 -2.7(4) . . . .
C17 C18 C19 C14 0.8(4) . . . .
C15 C14 C19 C18 1.9(4) . . . .
P1 C14 C19 C18 -173.6(2) . . . .
N3 P2 C20 C21 -13.7(3) . . . .
C26 P2 C20 C21 -121.6(2) . . . .
Mn1 P2 C20 C21 96.8(2) . . . .
N3 P2 C20 C25 175.1(2) . . . .
C26 P2 C20 C25 67.2(2) . . . .
Mn1 P2 C20 C25 -74.4(2) . . . .
C25 C20 C21 C22 -0.4(4) . . . .
P2 C20 C21 C22 -171.4(2) . . . .
C20 C21 C22 C23 -0.3(5) . . . .
C21 C22 C23 C24 0.5(5) . . . .
C22 C23 C24 C25 0.0(5) . . . .
C23 C24 C25 C20 -0.7(5) . . . .
C21 C20 C25 C24 0.8(4) . . . .
P2 C20 C25 C24 172.2(2) . . . .
N3 P2 C26 C31 65.2(2) . . . .
C20 P2 C26 C31 176.0(2) . . . .
Mn1 P2 C26 C31 -48.2(3) . . . .
N3 P2 C26 C27 -110.8(2) . . . .
C20 P2 C26 C27 0.0(3) . . . .
Mn1 P2 C26 C27 135.8(2) . . . .
C31 C26 C27 C28 0.2(4) . . . .
P2 C26 C27 C28 176.1(2) . . . .
C26 C27 C28 C29 1.0(5) . . . .
C27 C28 C29 C30 -1.0(5) . . . .
C28 C29 C30 C31 -0.2(5) . . . .
C27 C26 C31 C30 -1.4(5) . . . .
P2 C26 C31 C30 -177.6(3) . . . .
C29 C30 C31 C26 1.4(5) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139187357
