#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:44:50 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305314 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135461.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_7135461
loop_
_publ_author_name
'Bhadauriya, Kiran'
'Goyal, Ayusie'
'Kumar, Rakesh'
'Singh, Baghendra'
'Draksharapu, Apparao'
_publ_section_title
;
 Heterometallic molecular Ni-salen catalysts for efficient
 electrocatalytic oxygen evolution reaction.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6396
_journal_page_last               6399
_journal_paper_doi               10.1039/d5cc07209c
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C24 H31 Mn N3 Ni O6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C26 H34 Cl2 Mn N4 Ni O14'
_chemical_formula_weight         811.12
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-13 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.569(4)
_cell_angle_beta                 104.558(5)
_cell_angle_gamma                105.991(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4801(13)
_cell_length_b                   13.367(2)
_cell_length_c                   16.142(3)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.59
_cell_volume                     1638.5(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31963
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.8544.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'reddish red'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.602
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8181
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1256
_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)+(0.0496P)²+36.6296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7371
_reflns_number_total             8181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc07209c2.cif
_cod_data_source_block           8jand_0m_a
_cod_depositor_comments
'Adding full bibliography for 7135461--7135463.cif.'
_cod_original_cell_volume        1638.5(4)
_cod_database_code               7135461
_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   0.779
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C9B) = Uanis(C9A)
Uanis(C14B) = Uanis(C14A)
Uanis(C12B) = Uanis(C12A)
Uanis(C11A) = Uanis(C11B)
Uanis(N1) = Uanis(C8)
Uanis(C22) = Uanis(O4)
3. Others
 Fixed Sof: H13C(0.5) H13D(0.5) H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5)
 C12A(0.5) H12A(0.5) H12B(0.5) C11B(0.5) H11A(0.5) H11B(0.5) C14B(0.5)
 H14B(0.5) C12B(0.5) H12C(0.5) H12D(0.5) C11A(0.5) H11C(0.5) H11D(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) C9A(0.5) H9A(0.5) C9B(0.5) H9B(0.5)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C9A(H9A), C9B(H9B)
4.d Secondary CH2 refined with riding coordinates:
 C13(H13C,H13D), C13(H13A,H13B), C12A(H12A,H12B), C11B(H11A,H11B), C12B(H12C,
 H12D), C11A(H11C,H11D), C10(H10A,H10B), C10(H10C,H10D)
4.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C19(H19), C8(H8), C17(H17), C15(H15), C18(H18)
4.f Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C)
;
_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
Ni1 Ni 0.60934(13) 0.46429(8) 0.34753(6) 0.0097(2) Uani 1 1 d . . . . .
Mn1 Mn 0.54706(16) 0.62944(10) 0.23165(8) 0.0138(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0507(3) 0.40834(17) 0.20736(14) 0.0239(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1567(3) 0.88820(18) 0.22612(17) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.5056(8) 0.4615(5) 0.2320(4) 0.0162(11) Uani 1 1 d . . . . .
O4 O 0.3597(11) 0.4957(5) 0.0858(5) 0.0373(16) Uani 1 1 d . U . . .
O2 O 0.6532(8) 0.6116(5) 0.3651(4) 0.0197(12) Uani 1 1 d . . . . .
O5 O 0.7908(8) 0.6543(5) 0.2117(5) 0.0248(14) Uani 1 1 d G . . . .
H5A H 0.867619 0.625734 0.227230 0.037 Uiso 1 1 d G U . . .
H5B H 0.847559 0.717335 0.210950 0.037 Uiso 1 1 d G U . . .
O1 O 0.6826(8) 0.8049(5) 0.3536(4) 0.0202(13) Uani 1 1 d . . . . .
O6 O 0.3142(9) 0.6459(6) 0.2486(5) 0.0272(15) Uani 1 1 d . . . . .
H6A H 0.229283 0.589389 0.216822 0.041 Uiso 1 1 d R U . . .
H6B H 0.316282 0.647027 0.301888 0.041 Uiso 1 1 d R U . . .
N1 N 0.7168(13) 0.4742(6) 0.4646(5) 0.0306(16) Uani 1 1 d . . . . .
O11 O 0.1154(10) 0.3970(7) 0.2320(6) 0.0392(18) Uani 1 1 d . . . . .
O9 O -0.0121(10) 0.8756(6) 0.2309(6) 0.041(2) Uani 1 1 d . . . . .
O10 O 0.1579(12) 0.7853(6) 0.1831(7) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.5600(11) 0.3177(6) 0.3268(5) 0.0244(17) Uani 1 1 d . . . . .
O14 O -0.0254(10) 0.5166(6) 0.1955(6) 0.0367(18) Uani 1 1 d . . . . .
C21 C 0.4209(10) 0.3732(6) 0.1635(5) 0.0139(14) Uani 1 1 d . . . . .
N3 N 0.5167(11) 0.7462(6) 0.1470(5) 0.0233(16) Uani 1 1 d . . . . .
C6 C 0.7857(10) 0.6665(6) 0.5231(5) 0.0141(14) Uani 1 1 d . . . . .
C7 C 0.7251(10) 0.6865(6) 0.4404(5) 0.0152(15) Uani 1 1 d . . . . .
C2 C 0.7404(10) 0.7942(6) 0.4386(5) 0.0148(15) Uani 1 1 d . . . . .
O8 O 0.1993(13) 0.9651(7) 0.1764(7) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.3411(11) 0.3887(6) 0.0826(5) 0.0158(15) Uani 1 1 d . . . . .
C4 C 0.8688(13) 0.8562(7) 0.5983(6) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.916999 0.913657 0.651465 0.032 Uiso 1 1 calc R U . . .
O7 O 0.2796(13) 0.9283(8) 0.3133(7) 0.065(3) Uani 1 1 d . . . . .
O12 O -0.1211(12) 0.4004(9) 0.2777(7) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.8571(11) 0.7517(7) 0.6017(6) 0.0191(16) Uani 1 1 d . . . . .
H5 H 0.897568 0.737594 0.657285 0.023 Uiso 1 1 calc R U . . .
O13 O -0.1645(16) 0.3319(8) 0.1282(6) 0.074(4) Uani 1 1 d . . . . .
C16 C 0.4083(12) 0.2690(7) 0.1688(5) 0.0190(16) Uani 1 1 d . . . . .
C3 C 0.8091(12) 0.8770(7) 0.5158(6) 0.0217(17) Uani 1 1 d . . . . .
H3 H 0.816247 0.948566 0.513423 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2530(12) 0.3023(7) 0.0069(6) 0.0229(18) Uani 1 1 d . . . . .
H19 H 0.200338 0.314273 -0.048011 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7819(15) 0.5614(7) 0.5303(6) 0.0306(16) Uani 1 1 d . . . . .
H8 H 0.830995 0.554501 0.587851 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3184(12) 0.1813(6) 0.0921(6) 0.0212(18) Uani 1 1 d . . . . .
H17 H 0.310453 0.110074 0.095916 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4809(14) 0.2455(7) 0.2515(6) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.469324 0.172417 0.250115 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2425(14) 0.1967(7) 0.0123(6) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.183342 0.136898 -0.038937 0.032 Uiso 1 1 calc R U . . .
N4 N -0.3133(16) 1.0722(9) 0.1912(8) 0.047(3) Uani 1 1 d . . . . .
C13 C 0.6143(14) 0.1735(7) 0.4061(6) 0.025(2) Uani 1 1 d . . . . .
H13C H 0.610396 0.123437 0.351603 0.031 Uiso 0.5 1 calc R U P A 1
H13D H 0.496979 0.154557 0.412003 0.031 Uiso 0.5 1 calc R U P A 1
H13A H 0.506887 0.115281 0.366230 0.031 Uiso 0.5 1 calc R U P B -1
H13B H 0.710735 0.170216 0.382849 0.031 Uiso 0.5 1 calc R U P B -1
C23 C 0.4616(13) 0.7926(8) 0.1018(6) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.3897(15) 0.8508(8) 0.0443(7) 0.033(2) Uani 1 1 d . . . . .
H24A H 0.267575 0.809033 0.011680 0.049 Uiso 1 1 calc R U . . .
H24B H 0.453549 0.861860 0.001997 0.049 Uiso 1 1 calc R U . . .
H24C H 0.398996 0.921099 0.080146 0.049 Uiso 1 1 calc R U . . .
C1 C 0.6951(15) 0.9119(7) 0.3470(7) 0.032(2) Uani 1 1 d . . . . .
H1A H 0.664891 0.911900 0.284227 0.048 Uiso 1 1 calc R U . . .
H1B H 0.813729 0.961117 0.378782 0.048 Uiso 1 1 calc R U . . .
H1C H 0.615099 0.936115 0.373321 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1980(14) 1.0908(8) 0.1699(7) 0.031(2) Uani 1 1 d . . . . .
C26 C -0.0506(15) 1.1125(9) 0.1381(8) 0.037(2) Uani 1 1 d . . . . .
H26A H -0.090805 1.090758 0.072951 0.055 Uiso 1 1 calc R U . . .
H26B H 0.022576 1.071426 0.160118 0.055 Uiso 1 1 calc R U . . .
H26C H 0.016438 1.189936 0.159740 0.055 Uiso 1 1 calc R U . . .
C14A C 0.680(2) 0.2922(12) 0.4026(10) 0.0106(19) Uani 0.5 1 d . . P C 1
H14A H 0.800971 0.313323 0.400674 0.013 Uiso 0.5 1 calc R U P C 1
C12A C 0.749(2) 0.1668(14) 0.4908(11) 0.019(2) Uani 0.5 1 d . . P C 1
H12A H 0.717809 0.091957 0.496457 0.023 Uiso 0.5 1 calc R U P C 1
H12B H 0.866544 0.187492 0.484785 0.023 Uiso 0.5 1 calc R U P C 1
C11B C 0.830(2) 0.2457(14) 0.5602(12) 0.018(2) Uani 0.5 1 d . . P C -1
H11A H 0.921454 0.238580 0.533838 0.021 Uiso 0.5 1 calc R U P C -1
H11B H 0.861309 0.234941 0.620437 0.021 Uiso 0.5 1 calc R U P C -1
C14B C 0.592(2) 0.2865(12) 0.4139(10) 0.0106(19) Uani 0.5 1 d . . P C -1
H14B H 0.498987 0.291255 0.440705 0.013 Uiso 0.5 1 calc R U P C -1
C12B C 0.654(2) 0.1624(14) 0.5017(11) 0.019(2) Uani 0.5 1 d . . P C -1
H12C H 0.562778 0.173855 0.526225 0.023 Uiso 0.5 1 calc R U P C -1
H12D H 0.655995 0.088577 0.501530 0.023 Uiso 0.5 1 calc R U P C -1
C11A C 0.748(2) 0.2431(14) 0.5722(12) 0.018(2) Uani 0.5 1 d . . P C 1
H11C H 0.825274 0.236098 0.626455 0.021 Uiso 0.5 1 calc R U P C 1
H11D H 0.629444 0.224724 0.576326 0.021 Uiso 0.5 1 calc R U P C 1
C10 C 0.8111(14) 0.3608(7) 0.5649(6) 0.025(2) Uani 1 1 d . . . . .
H10A H 0.719326 0.367383 0.590935 0.030 Uiso 0.5 1 calc R U P C -1
H10B H 0.921303 0.418194 0.602575 0.030 Uiso 0.5 1 calc R U P C -1
H10C H 0.924994 0.378109 0.554907 0.030 Uiso 0.5 1 calc R U P C 1
H10D H 0.820924 0.413247 0.619465 0.030 Uiso 0.5 1 calc R U P C 1
C9A C 0.667(2) 0.3628(12) 0.4820(10) 0.0119(19) Uani 0.5 1 d . . P C 1
H9A H 0.548334 0.339630 0.488034 0.014 Uiso 0.5 1 calc R U P C 1
C9B C 0.764(2) 0.3725(12) 0.4704(10) 0.0119(19) Uani 0.5 1 d . . P C -1
H9B H 0.857710 0.369047 0.443652 0.014 Uiso 0.5 1 calc R U P C -1
C22 C 0.2626(16) 0.5131(8) 0.0065(7) 0.0373(16) Uani 1 1 d . U . . .
H22A H 0.270789 0.589278 0.017566 0.056 Uiso 1 1 calc R U . . .
H22B H 0.141008 0.467381 -0.010742 0.056 Uiso 1 1 calc R U . . .
H22C H 0.309621 0.494719 -0.041533 0.056 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
O3 Ni1 O2 82.2(2) . . ?
O3 Ni1 N1 177.3(3) . . ?
N1 Ni1 O2 95.1(3) . . ?
N2 Ni1 O3 96.0(3) . . ?
N2 Ni1 O2 178.1(3) . . ?
N2 Ni1 N1 86.7(3) . . ?
O3 Mn1 O4 65.8(2) . . ?
O3 Mn1 O2 67.4(2) . . ?
O3 Mn1 O1 132.9(2) . . ?
O3 Mn1 N3 146.0(2) . . ?
O4 Mn1 O1 159.8(2) . . ?
O2 Mn1 O4 132.7(2) . . ?
O2 Mn1 O1 65.5(2) . . ?
O2 Mn1 N3 146.4(3) . . ?
O5 Mn1 O3 94.1(2) . . ?
O5 Mn1 O4 98.9(3) . . ?
O5 Mn1 O2 90.6(3) . . ?
O5 Mn1 O1 88.2(2) . . ?
O5 Mn1 O6 165.2(3) . . ?
O5 Mn1 N3 84.9(3) . . ?
O6 Mn1 O3 100.7(2) . . ?
O6 Mn1 O4 86.2(3) . . ?
O6 Mn1 O2 96.0(3) . . ?
O6 Mn1 O1 82.6(3) . . ?
O6 Mn1 N3 82.2(3) . . ?
N3 Mn1 O4 80.7(2) . . ?
N3 Mn1 O1 81.1(2) . . ?
O11 Cl2 O14 107.1(5) . . ?
O12 Cl2 O11 109.1(6) . . ?
O12 Cl2 O14 108.3(6) . . ?
O13 Cl2 O11 112.7(6) . . ?
O13 Cl2 O14 109.1(6) . . ?
O13 Cl2 O12 110.3(8) . . ?
O9 Cl1 O10 108.2(5) . . ?
O9 Cl1 O8 109.0(5) . . ?
O9 Cl1 O7 110.0(7) . . ?
O10 Cl1 O8 110.6(6) . . ?
O7 Cl1 O10 110.4(6) . . ?
O7 Cl1 O8 108.6(6) . . ?
Ni1 O3 Mn1 105.9(3) . . ?
C21 O3 Ni1 126.2(5) . . ?
C21 O3 Mn1 127.9(5) . . ?
C20 O4 Mn1 115.2(5) . . ?
C20 O4 C22 115.2(7) . . ?
C22 O4 Mn1 129.5(5) . . ?
Ni1 O2 Mn1 104.5(3) . . ?
C7 O2 Ni1 127.2(5) . . ?
C7 O2 Mn1 128.3(5) . . ?
Mn1 O5 H5A 131.0 . . ?
Mn1 O5 H5B 118.1 . . ?
H5A O5 H5B 104.4 . . ?
C2 O1 Mn1 115.0(4) . . ?
C2 O1 C1 116.3(6) . . ?
C1 O1 Mn1 128.5(5) . . ?
Mn1 O6 H6A 109.4 . . ?
Mn1 O6 H6B 109.4 . . ?
H6A O6 H6B 104.3 . . ?
C8 N1 Ni1 126.2(6) . . ?
C8 N1 C9A 120.4(9) . . ?
C8 N1 C9B 122.2(9) . . ?
C9A N1 Ni1 110.4(7) . . ?
C9A N1 C9B 33.2(8) . . ?
C9B N1 Ni1 109.6(7) . . ?
C15 N2 Ni1 127.1(6) . . ?
C15 N2 C14A 119.4(9) . . ?
C15 N2 C14B 121.2(9) . . ?
C14A N2 Ni1 110.3(7) . . ?
C14B N2 Ni1 110.6(7) . . ?
C14B N2 C14A 30.2(7) . . ?
O3 C21 C20 116.9(7) . . ?
O3 C21 C16 124.0(7) . . ?
C16 C21 C20 119.1(7) . . ?
C23 N3 Mn1 163.9(8) . . ?
C7 C6 C8 121.8(7) . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 C8 117.8(7) . . ?
O2 C7 C6 124.0(7) . . ?
O2 C7 C2 117.6(7) . . ?
C6 C7 C2 118.4(7) . . ?
O1 C2 C7 113.4(7) . . ?
C3 C2 O1 125.6(7) . . ?
C3 C2 C7 121.0(7) . . ?
O4 C20 C21 113.9(7) . . ?
O4 C20 C19 124.8(7) . . ?
C19 C20 C21 121.3(7) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(8) . . ?
C4 C5 H5 119.9 . . ?
C21 C16 C17 119.6(8) . . ?
C21 C16 C15 122.5(8) . . ?
C17 C16 C15 117.9(8) . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(8) . . ?
C18 C19 H19 120.3 . . ?
N1 C8 C6 125.3(8) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(8) . . ?
C18 C17 H17 119.3 . . ?
N2 C15 C16 124.0(8) . . ?
N2 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.3(8) . . ?
C17 C18 H18 120.4 . . ?
H13C C13 H13D 108.8 . . ?
H13C C13 H13A 57.2 . . ?
H13C C13 H13B 51.7 . . ?
H13D C13 H13A 51.6 . . ?
H13D C13 H13B 160.4 . . ?
H13A C13 H13B 108.9 . . ?
C14A C13 H13C 110.7 . . ?
C14A C13 H13D 110.7 . . ?
C14A C13 H13A 127.3 . . ?
C14A C13 H13B 81.5 . . ?
C14A C13 C12A 105.3(10) . . ?
C14A C13 C14B 29.7(7) . . ?
C12A C13 H13C 110.7 . . ?
C12A C13 H13D 110.7 . . ?
C12A C13 H13A 127.3 . . ?
C12A C13 H13B 79.2 . . ?
C14B C13 H13C 126.4 . . ?
C14B C13 H13D 81.2 . . ?
C14B C13 H13A 110.8 . . ?
C14B C13 H13B 110.8 . . ?
C14B C13 C12A 114.2(10) . . ?
C12B C13 H13C 128.9 . . ?
C12B C13 H13D 79.4 . . ?
C12B C13 H13A 110.8 . . ?
C12B C13 H13B 110.8 . . ?
C12B C13 C14A 112.8(10) . . ?
C12B C13 C12A 31.8(9) . . ?
C12B C13 C14B 104.6(10) . . ?
N3 C23 C24 179.4(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C25 C26 177.6(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C14A C13 113.8(11) . . ?
N2 C14A H14A 111.1 . . ?
C13 C14A H14A 111.1 . . ?
C14B C14A N2 73.7(15) . . ?
C14B C14A C13 76.1(16) . . ?
C14B C14A H14A 167.1 . . ?
C14B C14A C9A 55.9(16) . . ?
C14B C14A C9B 91.7(18) . . ?
C9A C14A N2 101.0(11) . . ?
C9A C14A C13 108.2(11) . . ?
C9A C14A H14A 111.1 . . ?
C9B C14A N2 114.1(13) . . ?
C9B C14A C13 124.4(13) . . ?
C9B C14A H14A 75.3 . . ?
C9B C14A C9A 35.8(10) . . ?
C13 C12A H12A 110.0 . . ?
C13 C12A H12B 110.0 . . ?
H12A C12A H12B 108.4 . . ?
C11B C12A C13 123.2(14) . . ?
C11B C12A H12A 119.6 . . ?
C11B C12A H12B 79.8 . . ?
C11B C12A C11A 30.2(10) . . ?
C12B C12A C13 71.3(16) . . ?
C12B C12A H12A 81.3 . . ?
C12B C12A H12B 168.4 . . ?
C12B C12A C11B 90(2) . . ?
C12B C12A C11A 59.6(18) . . ?
C11A C12A C13 108.6(12) . . ?
C11A C12A H12A 110.0 . . ?
C11A C12A H12B 110.0 . . ?
C12A C11B H11A 76.4 . . ?
C12A C11B H11B 122.1 . . ?
C12A C11B C12B 34.0(11) . . ?
C12A C11B C10 121.6(14) . . ?
H11A C11B H11B 108.6 . . ?
C12B C11B H11A 110.4 . . ?
C12B C11B H11B 110.4 . . ?
C12B C11B C10 106.6(12) . . ?
C11A C11B C12A 93(2) . . ?
C11A C11B H11A 169.0 . . ?
C11A C11B H11B 78.2 . . ?
C11A C11B C12B 59(2) . . ?
C11A C11B C10 73.9(19) . . ?
C10 C11B H11A 110.4 . . ?
C10 C11B H11B 110.4 . . ?
N2 C14B C13 113.9(10) . . ?
N2 C14B H14B 110.8 . . ?
N2 C14B C9B 101.9(11) . . ?
C13 C14B H14B 110.8 . . ?
C14A C14B N2 76.0(15) . . ?
C14A C14B C13 74.2(15) . . ?
C14A C14B H14B 167.4 . . ?
C14A C14B C9A 91.8(19) . . ?
C14A C14B C9B 56.7(16) . . ?
C9A C14B N2 115.5(13) . . ?
C9A C14B C13 123.0(13) . . ?
C9A C14B H14B 75.7 . . ?
C9A C14B C9B 35.2(10) . . ?
C9B C14B C13 108.2(11) . . ?
C9B C14B H14B 110.8 . . ?
C13 C12B H12C 109.7 . . ?
C13 C12B H12D 109.7 . . ?
C12A C12B C13 76.8(17) . . ?
C12A C12B C11B 56.2(18) . . ?
C12A C12B H12C 165.7 . . ?
C12A C12B H12D 80.4 . . ?
C12A C12B C11A 86(2) . . ?
C11B C12B C13 110.0(13) . . ?
C11B C12B H12C 109.7 . . ?
C11B C12B H12D 109.7 . . ?
H12C C12B H12D 108.2 . . ?
C11A C12B C13 123.7(15) . . ?
C11A C12B C11B 29.8(10) . . ?
C11A C12B H12C 79.9 . . ?
C11A C12B H12D 119.7 . . ?
C12A C11A H11C 109.9 . . ?
C12A C11A H11D 109.9 . . ?
C12A C11A C10 108.9(13) . . ?
C11B C11A C12A 57(2) . . ?
C11B C11A C12B 92(2) . . ?
C11B C11A H11C 77.5 . . ?
C11B C11A H11D 167.0 . . ?
C11B C11A C10 78(2) . . ?
C12B C11A C12A 34.4(11) . . ?
C12B C11A H11C 124.1 . . ?
C12B C11A H11D 75.5 . . ?
C12B C11A C10 121.1(14) . . ?
H11C C11A H11D 108.3 . . ?
C10 C11A H11C 109.9 . . ?
C10 C11A H11D 109.9 . . ?
C11B C10 H10A 110.1 . . ?
C11B C10 H10B 110.1 . . ?
C11B C10 H10C 82.9 . . ?
C11B C10 H10D 125.3 . . ?
C11B C10 C9A 113.7(10) . . ?
C11A C10 C11B 28.1(8) . . ?
C11A C10 H10A 82.4 . . ?
C11A C10 H10B 126.0 . . ?
C11A C10 H10C 110.9 . . ?
C11A C10 H10D 110.9 . . ?
C11A C10 C9A 104.2(10) . . ?
H10A C10 H10B 108.5 . . ?
H10A C10 H10C 160.1 . . ?
H10A C10 H10D 51.4 . . ?
H10B C10 H10C 51.9 . . ?
H10B C10 H10D 57.1 . . ?
H10C C10 H10D 108.9 . . ?
C9A C10 H10A 78.3 . . ?
C9A C10 H10B 129.7 . . ?
C9A C10 H10C 110.9 . . ?
C9A C10 H10D 110.9 . . ?
C9B C10 C11B 107.8(10) . . ?
C9B C10 C11A 115.0(10) . . ?
C9B C10 H10A 110.1 . . ?
C9B C10 H10B 110.1 . . ?
C9B C10 H10C 78.3 . . ?
C9B C10 H10D 126.8 . . ?
C9B C10 C9A 32.7(8) . . ?
N1 C9A C10 109.7(10) . . ?
N1 C9A H9A 112.7 . . ?
C14A C9A N1 102.3(11) . . ?
C14A C9A C10 106.1(11) . . ?
C14A C9A H9A 112.7 . . ?
C14B C9A N1 114.3(13) . . ?
C14B C9A C14A 32.2(9) . . ?
C14B C9A C10 123.7(13) . . ?
C14B C9A H9A 80.6 . . ?
C10 C9A H9A 112.7 . . ?
C9B C9A N1 73.5(14) . . ?
C9B C9A C14A 58.1(14) . . ?
C9B C9A C14B 90.3(17) . . ?
C9B C9A C10 70.1(15) . . ?
C9B C9A H9A 170.5 . . ?
N1 C9B H9B 111.5 . . ?
C14A C9B N1 113.9(13) . . ?
C14A C9B C14B 31.6(9) . . ?
C14A C9B C10 122.7(13) . . ?
C14A C9B H9B 79.9 . . ?
C14B C9B N1 99.5(11) . . ?
C14B C9B C10 109.7(12) . . ?
C14B C9B H9B 111.5 . . ?
C10 C9B N1 112.7(10) . . ?
C10 C9B H9B 111.5 . . ?
C9A C9B N1 73.2(14) . . ?
C9A C9B C14A 86.1(17) . . ?
C9A C9B C14B 54.5(14) . . ?
C9A C9B C10 77.2(15) . . ?
C9A C9B H9B 165.9 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Ni1 O3 1.840(5) . ?
Ni1 O2 1.854(6) . ?
Ni1 N1 1.842(7) . ?
Ni1 N2 1.834(7) . ?
Mn1 O3 2.176(6) . ?
Mn1 O4 2.504(7) . ?
Mn1 O2 2.200(6) . ?
Mn1 O5 2.117(6) . ?
Mn1 O1 2.527(6) . ?
Mn1 O6 2.124(7) . ?
Mn1 N3 2.279(8) . ?
Cl2 O11 1.422(8) . ?
Cl2 O14 1.459(8) . ?
Cl2 O12 1.417(10) . ?
Cl2 O13 1.403(9) . ?
Cl1 O9 1.418(8) . ?
Cl1 O10 1.426(8) . ?
Cl1 O8 1.441(7) . ?
Cl1 O7 1.425(10) . ?
O3 C21 1.336(9) . ?
O4 C20 1.384(9) . ?
O4 C22 1.435(10) . ?
O2 C7 1.302(10) . ?
O5 H5A 0.8503 . ?
O5 H5B 0.8513 . ?
O1 C2 1.383(9) . ?
O1 C1 1.431(10) . ?
O6 H6A 0.8516 . ?
O6 H6B 0.8530 . ?
N1 C8 1.299(11) . ?
N1 C9A 1.531(16) . ?
N1 C9B 1.533(16) . ?
N2 C15 1.289(11) . ?
N2 C14A 1.536(16) . ?
N2 C14B 1.520(16) . ?
C21 C20 1.392(11) . ?
C21 C16 1.387(11) . ?
N3 C23 1.136(12) . ?
C6 C7 1.407(11) . ?
C6 C5 1.406(11) . ?
C6 C8 1.423(11) . ?
C7 C2 1.416(10) . ?
C2 C3 1.375(11) . ?
C20 C19 1.391(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(12) . ?
C4 C3 1.408(12) . ?
C5 H5 0.9500 . ?
C16 C17 1.411(11) . ?
C16 C15 1.451(11) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.410(12) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.367(12) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
N4 C25 1.097(15) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14A 1.547(17) . ?
C13 C12A 1.581(18) . ?
C13 C14B 1.561(16) . ?
C13 C12B 1.538(18) . ?
C23 C24 1.443(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C25 C26 1.444(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14A H14A 1.0000 . ?
C14A C14B 0.80(2) . ?
C14A C9A 1.49(2) . ?
C14A C9B 1.27(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C11B 1.27(3) . ?
C12A C12B 0.86(2) . ?
C12A C11A 1.51(2) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.53(3) . ?
C11B C11A 0.76(2) . ?
C11B C10 1.581(18) . ?
C14B H14B 1.0000 . ?
C14B C9A 1.24(2) . ?
C14B C9B 1.52(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C11A 1.31(3) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C10 1.553(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C9A 1.581(17) . ?
C10 C9B 1.525(17) . ?
C9A H9A 1.0000 . ?
C9A C9B 0.88(2) . ?
C9B H9B 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O14 0.85 1.97 2.737(10) 148.6 1_655 yes
O5 H5B O9 0.85 2.04 2.884(10) 170.6 1_655 yes
O6 H6A O14 0.85 2.02 2.737(10) 141.4 . yes
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
Ni1 O3 C21 C20 175.5(6) . . . . ?
Ni1 O3 C21 C16 -4.3(12) . . . . ?
Ni1 O2 C7 C6 1.2(12) . . . . ?
Ni1 O2 C7 C2 -177.8(6) . . . . ?
Ni1 N1 C8 C6 -1.7(18) . . . . ?
Ni1 N1 C9A C14A 43.8(12) . . . . ?
Ni1 N1 C9A C14B 12.2(16) . . . . ?
Ni1 N1 C9A C10 156.0(8) . . . . ?
Ni1 N1 C9A C9B 94.9(14) . . . . ?
Ni1 N1 C9B C14A -19.8(16) . . . . ?
Ni1 N1 C9B C14B -49.3(11) . . . . ?
Ni1 N1 C9B C10 -165.4(9) . . . . ?
Ni1 N1 C9B C9A -97.6(14) . . . . ?
Ni1 N2 C15 C16 -3.1(17) . . . . ?
Ni1 N2 C14A C13 162.8(8) . . . . ?
Ni1 N2 C14A C14B 96.4(16) . . . . ?
Ni1 N2 C14A C9A 47.0(11) . . . . ?
Ni1 N2 C14A C9B 12.0(15) . . . . ?
Ni1 N2 C14B C13 -160.4(9) . . . . ?
Ni1 N2 C14B C14A -95.1(16) . . . . ?
Ni1 N2 C14B C9A -9.8(16) . . . . ?
Ni1 N2 C14B C9B -44.2(11) . . . . ?
Mn1 O3 C21 C20 -3.7(10) . . . . ?
Mn1 O3 C21 C16 176.6(6) . . . . ?
Mn1 O4 C20 C21 4.1(10) . . . . ?
Mn1 O4 C20 C19 -175.4(7) . . . . ?
Mn1 O2 C7 C6 178.4(6) . . . . ?
Mn1 O2 C7 C2 -0.6(11) . . . . ?
Mn1 O1 C2 C7 4.8(9) . . . . ?
Mn1 O1 C2 C3 -176.0(7) . . . . ?
O3 Ni1 O2 Mn1 -2.1(3) . . . . ?
O3 Ni1 O2 C7 175.6(7) . . . . ?
O3 Ni1 N2 C15 1.5(10) . . . . ?
O3 Ni1 N2 C14A 160.9(8) . . . . ?
O3 Ni1 N2 C14B -166.8(8) . . . . ?
O3 C21 C20 O4 -1.0(11) . . . . ?
O3 C21 C20 C19 178.6(8) . . . . ?
O3 C21 C16 C17 -178.9(8) . . . . ?
O3 C21 C16 C15 2.7(14) . . . . ?
O4 C20 C19 C18 -179.7(9) . . . . ?
O2 Ni1 O3 Mn1 2.2(3) . . . . ?
O2 Ni1 O3 C21 -177.1(7) . . . . ?
O2 Ni1 N1 C8 4.8(11) . . . . ?
O2 Ni1 N1 C9A 165.1(8) . . . . ?
O2 Ni1 N1 C9B -159.4(8) . . . . ?
O2 C7 C2 O1 -3.1(11) . . . . ?
O2 C7 C2 C3 177.6(8) . . . . ?
O1 C2 C3 C4 -177.9(9) . . . . ?
N1 Ni1 O2 Mn1 177.6(4) . . . . ?
N1 Ni1 O2 C7 -4.7(8) . . . . ?
N1 Ni1 N2 C15 -178.3(11) . . . . ?
N1 Ni1 N2 C14A -18.9(8) . . . . ?
N1 Ni1 N2 C14B 13.4(8) . . . . ?
N1 C9A C9B C14A -116.4(11) . . . . ?
N1 C9A C9B C14B -115.3(12) . . . . ?
N1 C9A C9B C10 118.7(8) . . . . ?
N2 Ni1 O3 Mn1 -178.5(4) . . . . ?
N2 Ni1 O3 C21 2.2(7) . . . . ?
N2 Ni1 N1 C8 -174.5(11) . . . . ?
N2 Ni1 N1 C9A -14.1(8) . . . . ?
N2 Ni1 N1 C9B 21.3(9) . . . . ?
N2 C14A C14B C13 120.3(8) . . . . ?
N2 C14A C14B C9A -115.9(12) . . . . ?
N2 C14A C14B C9B -114.6(12) . . . . ?
N2 C14A C9A N1 -54.7(12) . . . . ?
N2 C14A C9A C14B 61.6(16) . . . . ?
N2 C14A C9A C10 -169.7(10) . . . . ?
N2 C14A C9A C9B -116.2(17) . . . . ?
N2 C14A C9B N1 5.0(18) . . . . ?
N2 C14A C9B C14B 72.9(17) . . . . ?
N2 C14A C9B C10 146.8(12) . . . . ?
N2 C14A C9B C9A 74.7(18) . . . . ?
N2 C14B C9A N1 -1.5(19) . . . . ?
N2 C14B C9A C14A -75.4(17) . . . . ?
N2 C14B C9A C10 -139.7(13) . . . . ?
N2 C14B C9A C9B -73.6(19) . . . . ?
N2 C14B C9B N1 56.4(12) . . . . ?
N2 C14B C9B C14A -64.3(16) . . . . ?
N2 C14B C9B C10 174.8(10) . . . . ?
N2 C14B C9B C9A 117.8(18) . . . . ?
C21 C20 C19 C18 0.8(14) . . . . ?
C21 C16 C17 C18 -0.3(14) . . . . ?
C21 C16 C15 N2 1.2(17) . . . . ?
C6 C7 C2 O1 177.8(7) . . . . ?
C6 C7 C2 C3 -1.5(13) . . . . ?
C7 C6 C5 C4 -0.1(13) . . . . ?
C7 C6 C8 N1 -3.5(17) . . . . ?
C7 C2 C3 C4 1.3(14) . . . . ?
C20 C21 C16 C17 1.4(13) . . . . ?
C20 C21 C16 C15 -177.1(9) . . . . ?
C20 C19 C18 C17 0.4(15) . . . . ?
C5 C6 C7 O2 -178.1(8) . . . . ?
C5 C6 C7 C2 0.9(12) . . . . ?
C5 C6 C8 N1 178.3(11) . . . . ?
C5 C4 C3 C2 -0.5(15) . . . . ?
C16 C21 C20 O4 178.8(8) . . . . ?
C16 C21 C20 C19 -1.6(13) . . . . ?
C16 C17 C18 C19 -0.6(15) . . . . ?
C3 C4 C5 C6 -0.1(14) . . . . ?
C8 N1 C9A C14A -154.6(12) . . . . ?
C8 N1 C9A C14B 173.8(14) . . . . ?
C8 N1 C9A C10 -42.3(16) . . . . ?
C8 N1 C9A C9B -103.5(17) . . . . ?
C8 N1 C9B C14A 175.2(13) . . . . ?
C8 N1 C9B C14B 145.7(12) . . . . ?
C8 N1 C9B C10 29.5(17) . . . . ?
C8 N1 C9B C9A 97.4(17) . . . . ?
C8 C6 C7 O2 3.7(14) . . . . ?
C8 C6 C7 C2 -177.2(9) . . . . ?
C8 C6 C5 C4 178.1(9) . . . . ?
C17 C16 C15 N2 -177.3(11) . . . . ?
C15 N2 C14A C13 -36.0(16) . . . . ?
C15 N2 C14A C14B -102.3(17) . . . . ?
C15 N2 C14A C9A -151.7(11) . . . . ?
C15 N2 C14A C9B 173.2(13) . . . . ?
C15 N2 C14B C13 30.5(17) . . . . ?
C15 N2 C14B C14A 95.8(18) . . . . ?
C15 N2 C14B C9A -178.9(13) . . . . ?
C15 N2 C14B C9B 146.7(11) . . . . ?
C15 C16 C17 C18 178.2(10) . . . . ?
C13 C14A C14B N2 -120.3(8) . . . . ?
C13 C14A C14B C9A 123.8(12) . . . . ?
C13 C14A C14B C9B 125.1(12) . . . . ?
C13 C14A C9A N1 -174.5(10) . . . . ?
C13 C14A C9A C14B -58.1(16) . . . . ?
C13 C14A C9A C10 70.6(13) . . . . ?
C13 C14A C9A C9B 124.0(18) . . . . ?
C13 C14A C9B N1 -142.3(13) . . . . ?
C13 C14A C9B C14B -74.3(18) . . . . ?
C13 C14A C9B C10 0(2) . . . . ?
C13 C14A C9B C9A -73(2) . . . . ?
C13 C12A C11B C12B 67.4(19) . . . . ?
C13 C12A C11B C11A 68(3) . . . . ?
C13 C12A C11B C10 -4(3) . . . . ?
C13 C12A C12B C11B -125.4(13) . . . . ?
C13 C12A C12B C11A -126.0(12) . . . . ?
C13 C12A C11A C11B -125(2) . . . . ?
C13 C12A C11A C12B 54.0(16) . . . . ?
C13 C12A C11A C10 -63.8(16) . . . . ?
C13 C14B C9A N1 146.2(12) . . . . ?
C13 C14B C9A C14A 72.3(18) . . . . ?
C13 C14B C9A C10 8(2) . . . . ?
C13 C14B C9A C9B 74(2) . . . . ?
C13 C14B C9B N1 176.8(10) . . . . ?
C13 C14B C9B C14A 56.0(16) . . . . ?
C13 C14B C9B C10 -64.9(14) . . . . ?
C13 C14B C9B C9A -121.8(18) . . . . ?
C13 C12B C11A C12A -71.3(19) . . . . ?
C13 C12B C11A C11B -70(2) . . . . ?
C13 C12B C11A C10 7(3) . . . . ?
C1 O1 C2 C7 -179.8(8) . . . . ?
C1 O1 C2 C3 -0.5(13) . . . . ?
C14A N2 C15 C16 -160.9(11) . . . . ?
C14A N2 C14B C13 -65.3(16) . . . . ?
C14A N2 C14B C9A 85(2) . . . . ?
C14A N2 C14B C9B 50.9(15) . . . . ?
C14A C13 C12A C11B 32(2) . . . . ?
C14A C13 C12A C12B 108.7(18) . . . . ?
C14A C13 C12A C11A 61.3(15) . . . . ?
C14A C13 C14B N2 66.4(16) . . . . ?
C14A C13 C14B C9A -82(2) . . . . ?
C14A C13 C14B C9B -46.1(15) . . . . ?
C14A C13 C12B C12A -82.3(19) . . . . ?
C14A C13 C12B C11B -36.2(16) . . . . ?
C14A C13 C12B C11A -6(2) . . . . ?
C14A C14B C9A N1 73.9(19) . . . . ?
C14A C14B C9A C10 -64(2) . . . . ?
C14A C14B C9A C9B 2(2) . . . . ?
C14A C14B C9B N1 120.8(18) . . . . ?
C14A C14B C9B C10 -120.9(19) . . . . ?
C14A C14B C9B C9A -178(3) . . . . ?
C14A C9A C9B N1 116.4(11) . . . . ?
C14A C9A C9B C14B 1.1(13) . . . . ?
C14A C9A C9B C10 -124.8(12) . . . . ?
C12A C13 C14A N2 -177.1(11) . . . . ?
C12A C13 C14A C14B -112.1(17) . . . . ?
C12A C13 C14A C9A -65.7(14) . . . . ?
C12A C13 C14A C9B -29.7(19) . . . . ?
C12A C13 C14B N2 144.7(12) . . . . ?
C12A C13 C14B C14A 78.3(18) . . . . ?
C12A C13 C14B C9A -3(2) . . . . ?
C12A C13 C14B C9B 32.2(15) . . . . ?
C12A C13 C12B C11B 46.1(17) . . . . ?
C12A C13 C12B C11A 76(2) . . . . ?
C12A C11B C12B C13 -57.6(17) . . . . ?
C12A C11B C12B C11A 179(3) . . . . ?
C12A C11B C11A C12B -0.7(16) . . . . ?
C12A C11B C11A C10 -122.2(13) . . . . ?
C12A C11B C10 C11A 83(2) . . . . ?
C12A C11B C10 C9A 8(2) . . . . ?
C12A C11B C10 C9B -27(2) . . . . ?
C12A C12B C11A C11B 1(2) . . . . ?
C12A C12B C11A C10 78(2) . . . . ?
C12A C11A C10 C11B -48.7(19) . . . . ?
C12A C11A C10 C9A 65.2(15) . . . . ?
C12A C11A C10 C9B 32.4(17) . . . . ?
C11B C12A C12B C13 125.4(13) . . . . ?
C11B C12A C12B C11A -0.6(14) . . . . ?
C11B C12A C11A C12B 179(3) . . . . ?
C11B C12A C11A C10 61(2) . . . . ?
C11B C12B C11A C12A -1(2) . . . . ?
C11B C12B C11A C10 77(2) . . . . ?
C11B C11A C10 C9A 114(2) . . . . ?
C11B C11A C10 C9B 81(2) . . . . ?
C11B C10 C9A N1 -149.6(11) . . . . ?
C11B C10 C9A C14A -39.8(15) . . . . ?
C11B C10 C9A C14B -10(2) . . . . ?
C11B C10 C9A C9B -86.3(17) . . . . ?
C11B C10 C9B N1 171.7(11) . . . . ?
C11B C10 C9B C14A 29.5(19) . . . . ?
C11B C10 C9B C14B 61.8(14) . . . . ?
C11B C10 C9B C9A 106.3(16) . . . . ?
C14B N2 C15 C16 164.0(11) . . . . ?
C14B N2 C14A C13 66.3(16) . . . . ?
C14B N2 C14A C9A -49.4(15) . . . . ?
C14B N2 C14A C9B -84.5(19) . . . . ?
C14B C13 C14A N2 -64.9(16) . . . . ?
C14B C13 C14A C9A 46.4(15) . . . . ?
C14B C13 C14A C9B 82(2) . . . . ?
C14B C13 C12A C11B 2(2) . . . . ?
C14B C13 C12A C12B 78.6(19) . . . . ?
C14B C13 C12A C11A 31.1(17) . . . . ?
C14B C13 C12B C12A -112.5(18) . . . . ?
C14B C13 C12B C11B -66.4(15) . . . . ?
C14B C13 C12B C11A -36(2) . . . . ?
C14B C14A C9A N1 -116.3(18) . . . . ?
C14B C14A C9A C10 128.7(19) . . . . ?
C14B C14A C9A C9B -178(2) . . . . ?
C14B C14A C9B N1 -68.0(19) . . . . ?
C14B C14A C9B C10 74(2) . . . . ?
C14B C14A C9B C9A 2(2) . . . . ?
C14B C9A C9B N1 115.3(12) . . . . ?
C14B C9A C9B C14A -1.1(13) . . . . ?
C14B C9A C9B C10 -126.0(12) . . . . ?
C12B C13 C14A N2 -144.3(12) . . . . ?
C12B C13 C14A C14B -79.3(18) . . . . ?
C12B C13 C14A C9A -32.9(16) . . . . ?
C12B C13 C14A C9B 3(2) . . . . ?
C12B C13 C12A C11B -77(2) . . . . ?
C12B C13 C12A C11A -47.4(17) . . . . ?
C12B C13 C14B N2 177.0(11) . . . . ?
C12B C13 C14B C14A 110.6(17) . . . . ?
C12B C13 C14B C9A 28.8(19) . . . . ?
C12B C13 C14B C9B 64.5(14) . . . . ?
C12B C12A C11B C11A 1(2) . . . . ?
C12B C12A C11B C10 -72(2) . . . . ?
C12B C12A C11A C11B -179(3) . . . . ?
C12B C12A C11A C10 -117.8(19) . . . . ?
C12B C11B C11A C12A 0.7(16) . . . . ?
C12B C11B C11A C10 -121.5(13) . . . . ?
C12B C11B C10 C11A 49.4(18) . . . . ?
C12B C11B C10 C9A -25.9(17) . . . . ?
C12B C11B C10 C9B -60.4(16) . . . . ?
C12B C11A C10 C11B -84(2) . . . . ?
C12B C11A C10 C9A 30(2) . . . . ?
C12B C11A C10 C9B -3(2) . . . . ?
C11A C12A C11B C12B -1(2) . . . . ?
C11A C12A C11B C10 -73(2) . . . . ?
C11A C12A C12B C13 126.0(12) . . . . ?
C11A C12A C12B C11B 0.6(14) . . . . ?
C11A C11B C12B C13 124(2) . . . . ?
C11A C11B C12B C12A -179(3) . . . . ?
C11A C11B C10 C9A -75(2) . . . . ?
C11A C11B C10 C9B -110(2) . . . . ?
C11A C10 C9A N1 -177.6(11) . . . . ?
C11A C10 C9A C14A -67.9(14) . . . . ?
C11A C10 C9A C14B -37.9(19) . . . . ?
C11A C10 C9A C9B -114.3(16) . . . . ?
C11A C10 C9B N1 142.5(12) . . . . ?
C11A C10 C9B C14A 0(2) . . . . ?
C11A C10 C9B C14B 32.6(16) . . . . ?
C11A C10 C9B C9A 77.0(17) . . . . ?
C10 C11B C12B C13 64.9(16) . . . . ?
C10 C11B C12B C12A 122(2) . . . . ?
C10 C11B C12B C11A -58.7(19) . . . . ?
C10 C11B C11A C12A 122.2(13) . . . . ?
C10 C11B C11A C12B 121.5(13) . . . . ?
C10 C9A C9B N1 -118.7(8) . . . . ?
C10 C9A C9B C14A 124.8(12) . . . . ?
C10 C9A C9B C14B 126.0(12) . . . . ?
C9A N1 C8 C6 -160.2(11) . . . . ?
C9A N1 C9B C14A 77.8(18) . . . . ?
C9A N1 C9B C14B 48.3(14) . . . . ?
C9A N1 C9B C10 -67.9(15) . . . . ?
C9A C14A C14B N2 115.9(12) . . . . ?
C9A C14A C14B C13 -123.8(12) . . . . ?
C9A C14A C14B C9B 1.3(14) . . . . ?
C9A C14A C9B N1 -69.7(16) . . . . ?
C9A C14A C9B C14B -2(2) . . . . ?
C9A C14A C9B C10 72.1(17) . . . . ?
C9A C14B C9B N1 -61.4(15) . . . . ?
C9A C14B C9B C14A 178(3) . . . . ?
C9A C14B C9B C10 57.0(16) . . . . ?
C9A C10 C9B N1 65.5(14) . . . . ?
C9A C10 C9B C14A -76.7(19) . . . . ?
C9A C10 C9B C14B -44.4(13) . . . . ?
C9B N1 C8 C6 160.8(11) . . . . ?
C9B N1 C9A C14A -51.1(14) . . . . ?
C9B N1 C9A C14B -82.7(18) . . . . ?
C9B N1 C9A C10 61.1(14) . . . . ?
C9B C14A C14B N2 114.6(12) . . . . ?
C9B C14A C14B C13 -125.1(12) . . . . ?
C9B C14A C14B C9A -1.3(14) . . . . ?
C9B C14A C9A N1 61.5(15) . . . . ?
C9B C14A C9A C14B 178(2) . . . . ?
C9B C14A C9A C10 -53.4(15) . . . . ?
C9B C14B C9A N1 72.0(16) . . . . ?
C9B C14B C9A C14A -2(2) . . . . ?
C9B C14B C9A C10 -66.1(17) . . . . ?
C9B C10 C9A N1 -63.3(14) . . . . ?
C9B C10 C9A C14A 46.5(13) . . . . ?
C9B C10 C9A C14B 76.5(19) . . . . ?
C22 O4 C20 C21 -173.2(9) . . . . ?
C22 O4 C20 C19 7.3(15) . . . . ?
