#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:50:01 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062015.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_7062015
loop_
_publ_author_name
'Das, Manik'
'Das, Mainak'
'Ray, Subham'
'Das, Uttam Kumar'
'Laha, Soumik'
'Ray, Partha Pratim'
'Samanta, Bidhan Chandra'
'Maity, Tithi'
_publ_section_title
;
 Synthesis and crystal structures of two tri- and tetra-heterometallic
 Ni(ii)--Mn(ii)/Ni(ii)--Co(iii) complexes from two different
 Ni(ii)-containing metalloligands: effective catalytic oxidase activity
 and Schottky device approach
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21103
_journal_page_last               21114
_journal_paper_doi               10.1039/D2NJ03535A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C48 H56 Mn N6 Ni2 O8 S2'
_chemical_formula_sum            'C48 H56 Mn N6 Ni2 O8 S2'
_chemical_formula_weight         1081.43
_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             2022-10-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-09 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.6113(13)
_cell_angle_beta                 96.2193(13)
_cell_angle_gamma                112.9540(13)
_cell_formula_units_Z            2
_cell_length_a                   11.3701(11)
_cell_length_b                   11.5248(11)
_cell_length_c                   21.086(2)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.559
_cell_measurement_theta_min      1.956
_cell_volume                     2512.5(4)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.559
_diffrn_reflns_theta_max         24.559
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0439
_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)+(0.0456P)²+0.2284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5556
_reflns_number_total             8407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03535a2.cif
_cod_data_source_block           f62_0m
_cod_depositor_comments
'Adding full bibliography for 7062014--7062015.cif.'
_cod_original_cell_volume        2512.6(4)
_cod_database_code               7062015
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61A-C60B \\sim C60A-C61B
 with sigma of 0.02
3. Others
 Fixed Sof: C60A(0.4) H60A(0.4) H60B(0.4) C60B(0.6) H60C(0.6) H60D(0.6)
 C61A(0.52045) H61A(0.52045) H61B(0.52045) H61C(0.52045) C61B(0.47955)
 H61D(0.47955) H61E(0.47955) H61F(0.47955)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C17(H17A,H17B), C28(H28A,H28B), C34(H34A,H34B),
 C45(H45A,H45B), C49(H49A,H49B), C60A(H60A,H60B), C60B(H60C,H60D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C19(H19), C21(H21), C22(H22), C23(H23),
 C37(H37), C38(H38), C39(H39), C43(H43), C51(H51), C53(H53), C54(H54), C55(H55)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F)
;
_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
C41 C 1.0109(4) 0.7175(3) 0.37826(18) 0.0399(9) Uani 1 1 d . . . . .
C1 C 0.5520(6) 0.5153(7) 0.1887(4) 0.130(2) Uani 1 1 d . . . . .
H1A H 0.557896 0.600885 0.190724 0.195 Uiso 1 1 calc R U . . .
H1B H 0.469462 0.458929 0.165822 0.195 Uiso 1 1 calc R U . . .
H1C H 0.619198 0.508650 0.166764 0.195 Uiso 1 1 calc R U . . .
Ni1 Ni 0.85906(5) 0.43491(4) 0.34809(2) 0.04109(15) Uani 1 1 d . . . . .
Ni2 Ni 0.93276(5) 0.85488(4) 0.15790(2) 0.04345(15) Uani 1 1 d . . . . .
Mn1 Mn 0.93507(5) 0.61327(5) 0.23234(3) 0.03987(16) Uani 1 1 d . . . . .
C2 C 0.5658(6) 0.4819(6) 0.2518(3) 0.0982(18) Uani 1 1 d . . . . .
H2A H 0.553185 0.393484 0.249487 0.118 Uiso 1 1 calc R U . . .
H2B H 0.499528 0.491723 0.274245 0.118 Uiso 1 1 calc R U . . .
O3 O 0.6918(3) 0.5595(3) 0.28776(14) 0.0609(8) Uani 1 1 d . . . . .
C4 C 0.7153(4) 0.6850(4) 0.30669(19) 0.0513(11) Uani 1 1 d . . . . .
C5 C 0.6691(4) 0.7150(5) 0.3597(2) 0.0690(13) Uani 1 1 d . . . . .
H5 H 0.617430 0.650945 0.381493 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6988(5) 0.8405(5) 0.3810(2) 0.0811(16) Uani 1 1 d . . . . .
H6 H 0.667403 0.861276 0.416984 0.097 Uiso 1 1 calc R U . . .
C7 C 0.7751(5) 0.9338(5) 0.3484(2) 0.0726(14) Uani 1 1 d . . . . .
H7 H 0.796015 1.018122 0.363343 0.087 Uiso 1 1 calc R U . . .
C8 C 0.8224(4) 0.9065(4) 0.29360(19) 0.0509(11) Uani 1 1 d . . . . .
C9 C 0.7959(4) 0.7788(4) 0.27259(18) 0.0452(10) Uani 1 1 d . . . . .
O10 O 0.8445(2) 0.7451(2) 0.22400(12) 0.0449(7) Uani 1 1 d . . . . .
C11 C 0.8863(4) 1.0113(4) 0.2586(2) 0.0556(11) Uani 1 1 d . . . . .
H11 H 0.899064 1.090791 0.278143 0.067 Uiso 1 1 calc R U . . .
N12 N 0.9283(3) 1.0110(3) 0.20421(16) 0.0490(9) Uani 1 1 d . . . . .
C13 C 0.9589(5) 1.1293(4) 0.1737(2) 0.0643(13) Uani 1 1 d . . . . .
H13A H 0.977361 1.198119 0.207263 0.077 Uiso 1 1 calc R U . . .
H13B H 0.881962 1.121699 0.145831 0.077 Uiso 1 1 calc R U . . .
C14 C 1.0703(5) 1.1678(4) 0.1345(2) 0.0580(12) Uani 1 1 d . . . . .
C15 C 1.0690(5) 1.2839(4) 0.1015(2) 0.0824(16) Uani 1 1 d . . . . .
H15A H 1.069613 1.347656 0.133249 0.124 Uiso 1 1 calc R U . . .
H15B H 0.992681 1.257985 0.070462 0.124 Uiso 1 1 calc R U . . .
H15C H 1.143992 1.317809 0.080412 0.124 Uiso 1 1 calc R U . . .
C16 C 1.1991(5) 1.2011(4) 0.1756(2) 0.0716(14) Uani 1 1 d . . . . .
H16A H 1.216939 1.273444 0.206059 0.107 Uiso 1 1 calc R U . . .
H16B H 1.265797 1.220478 0.148768 0.107 Uiso 1 1 calc R U . . .
H16C H 1.196388 1.130374 0.198093 0.107 Uiso 1 1 calc R U . . .
C17 C 1.0470(4) 1.0647(4) 0.0789(2) 0.0584(12) Uani 1 1 d . . . . .
H17A H 0.960548 1.039534 0.055998 0.070 Uiso 1 1 calc R U . . .
H17B H 1.107648 1.099451 0.049136 0.070 Uiso 1 1 calc R U . . .
N18 N 1.0616(3) 0.9525(3) 0.10144(14) 0.0477(8) Uani 1 1 d . . . . .
C19 C 1.1549(4) 0.9283(3) 0.08336(18) 0.0495(11) Uani 1 1 d . . . . .
H19 H 1.201129 0.978938 0.054421 0.059 Uiso 1 1 calc R U . . .
C20 C 1.1951(4) 0.8297(3) 0.10358(18) 0.0432(10) Uani 1 1 d . . . . .
C21 C 1.3113(4) 0.8310(4) 0.0857(2) 0.0566(12) Uani 1 1 d . . . . .
H21 H 1.353972 0.888044 0.058201 0.068 Uiso 1 1 calc R U . . .
C22 C 1.3624(4) 0.7494(5) 0.1083(2) 0.0670(13) Uani 1 1 d . . . . .
H22 H 1.438089 0.749779 0.095204 0.080 Uiso 1 1 calc R U . . .
C23 C 1.3019(4) 0.6668(4) 0.1503(2) 0.0625(12) Uani 1 1 d . . . . .
H23 H 1.338019 0.612774 0.166242 0.075 Uiso 1 1 calc R U . . .
C24 C 1.1884(4) 0.6633(4) 0.16894(19) 0.0452(10) Uani 1 1 d . . . . .
C25 C 1.1300(4) 0.7422(3) 0.14436(17) 0.0403(9) Uani 1 1 d . . . . .
O26 O 1.0184(2) 0.7324(2) 0.16215(11) 0.0411(6) Uani 1 1 d . . . . .
O27 O 1.1196(2) 0.5858(2) 0.21119(13) 0.0498(7) Uani 1 1 d . . . . .
C28 C 1.1831(4) 0.5269(4) 0.2535(2) 0.0589(12) Uani 1 1 d . . . . .
H28A H 1.226654 0.486883 0.228449 0.071 Uiso 1 1 calc R U . . .
H28B H 1.118371 0.461031 0.272338 0.071 Uiso 1 1 calc R U . . .
C29 C 1.2795(5) 0.6193(5) 0.3063(2) 0.0808(15) Uani 1 1 d . . . . .
H29A H 1.347309 0.681317 0.288112 0.121 Uiso 1 1 calc R U . . .
H29B H 1.315462 0.574743 0.334064 0.121 Uiso 1 1 calc R U . . .
H29C H 1.237559 0.660924 0.330657 0.121 Uiso 1 1 calc R U . . .
N30 N 0.7823(4) 0.8140(3) 0.09151(18) 0.0660(11) Uani 1 1 d . . . . .
C31 C 0.7064(4) 0.8075(4) 0.0486(2) 0.0593(12) Uani 1 1 d . . . . .
S32 S 0.60101(13) 0.80005(16) -0.01131(6) 0.0918(5) Uani 1 1 d . . . . .
C33 C 1.3395(5) 0.9812(5) 0.2951(3) 0.0998(19) Uani 1 1 d . . . . .
H33A H 1.359981 0.987499 0.340861 0.150 Uiso 1 1 calc R U . . .
H33B H 1.386907 1.061375 0.280477 0.150 Uiso 1 1 calc R U . . .
H33C H 1.362374 0.917255 0.275194 0.150 Uiso 1 1 calc R U . . .
C34 C 1.1982(4) 0.9464(4) 0.2774(2) 0.0622(12) Uani 1 1 d . . . . .
H34A H 1.176278 1.013495 0.295611 0.075 Uiso 1 1 calc R U . . .
H34B H 1.177626 0.938829 0.231067 0.075 Uiso 1 1 calc R U . . .
O35 O 1.1222(3) 0.8296(2) 0.29991(12) 0.0520(7) Uani 1 1 d . . . . .
C36 C 1.0958(4) 0.8344(4) 0.36172(18) 0.0444(10) Uani 1 1 d . . . . .
C37 C 1.1431(4) 0.9429(4) 0.4047(2) 0.0605(12) Uani 1 1 d . . . . .
H37 H 1.199935 1.018847 0.393004 0.073 Uiso 1 1 calc R U . . .
C38 C 1.1061(5) 0.9386(5) 0.4652(2) 0.0761(15) Uani 1 1 d . . . . .
H38 H 1.138289 1.011783 0.494169 0.091 Uiso 1 1 calc R U . . .
C39 C 1.0231(5) 0.8282(4) 0.4822(2) 0.0676(13) Uani 1 1 d . . . . .
H39 H 0.997673 0.827073 0.522731 0.081 Uiso 1 1 calc R U . . .
C40 C 0.9742(4) 0.7147(4) 0.43976(18) 0.0475(10) Uani 1 1 d . . . . .
O42 O 0.9660(2) 0.6154(2) 0.33466(11) 0.0411(6) Uani 1 1 d . . . . .
C43 C 0.8894(4) 0.6043(4) 0.46364(19) 0.0522(11) Uani 1 1 d . . . . .
H43 H 0.867197 0.618446 0.503693 0.063 Uiso 1 1 calc R U . . .
N44 N 0.8390(3) 0.4881(3) 0.43825(15) 0.0468(8) Uani 1 1 d . . . . .
C45 C 0.7703(4) 0.3961(4) 0.48097(19) 0.0605(12) Uani 1 1 d . . . . .
H45A H 0.747661 0.441069 0.514790 0.073 Uiso 1 1 calc R U . . .
H45B H 0.829316 0.362536 0.501103 0.073 Uiso 1 1 calc R U . . .
C46 C 0.6485(4) 0.2852(4) 0.4492(2) 0.0564(11) Uani 1 1 d . . . . .
C47 C 0.5517(5) 0.3314(5) 0.4168(2) 0.0829(16) Uani 1 1 d . . . . .
H47A H 0.524620 0.375089 0.448589 0.124 Uiso 1 1 calc R U . . .
H47B H 0.478167 0.260155 0.394743 0.124 Uiso 1 1 calc R U . . .
H47C H 0.591125 0.388122 0.386526 0.124 Uiso 1 1 calc R U . . .
C48 C 0.5924(5) 0.2049(5) 0.5025(2) 0.0863(16) Uani 1 1 d . . . . .
H48A H 0.655097 0.177357 0.522854 0.129 Uiso 1 1 calc R U . . .
H48B H 0.516120 0.132240 0.484230 0.129 Uiso 1 1 calc R U . . .
H48C H 0.570762 0.254810 0.533664 0.129 Uiso 1 1 calc R U . . .
C49 C 0.6828(4) 0.2015(4) 0.40179(19) 0.0576(12) Uani 1 1 d . . . . .
H49A H 0.753737 0.184682 0.422837 0.069 Uiso 1 1 calc R U . . .
H49B H 0.609231 0.120906 0.390821 0.069 Uiso 1 1 calc R U . . .
N50 N 0.7193(3) 0.2564(3) 0.34232(15) 0.0461(8) Uani 1 1 d . . . . .
C51 C 0.6757(4) 0.1796(4) 0.2900(2) 0.0483(10) Uani 1 1 d . . . . .
H51 H 0.624718 0.096009 0.294940 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6947(4) 0.2047(4) 0.22572(18) 0.0443(10) Uani 1 1 d . . . . .
C53 C 0.6272(4) 0.1036(4) 0.1761(2) 0.0584(12) Uani 1 1 d . . . . .
H53 H 0.578539 0.023502 0.186768 0.070 Uiso 1 1 calc R U . . .
C54 C 0.6324(4) 0.1217(4) 0.1134(2) 0.0632(13) Uani 1 1 d . . . . .
H54 H 0.590084 0.053728 0.081626 0.076 Uiso 1 1 calc R U . . .
C55 C 0.7008(4) 0.2418(4) 0.0967(2) 0.0580(12) Uani 1 1 d . . . . .
H55 H 0.701496 0.254661 0.053576 0.070 Uiso 1 1 calc R U . . .
C56 C 0.7674(4) 0.3417(4) 0.14335(19) 0.0447(10) Uani 1 1 d . . . . .
C57 C 0.7710(3) 0.3248(4) 0.20877(18) 0.0404(9) Uani 1 1 d . . . . .
O58 O 0.8437(2) 0.4225(2) 0.25196(11) 0.0415(6) Uani 1 1 d . . . . .
O59 O 0.8346(3) 0.4649(2) 0.13248(12) 0.0566(8) Uani 1 1 d . . . . .
N62 N 0.9984(3) 0.3713(3) 0.36731(16) 0.0541(9) Uani 1 1 d . . . . .
C63 C 1.0795(4) 0.3337(4) 0.36811(18) 0.0494(11) Uani 1 1 d . . . . .
S64 S 1.19588(15) 0.28619(14) 0.37043(7) 0.0875(5) Uani 1 1 d . . . . .
C60A C 0.8546(12) 0.4919(11) 0.0636(6) 0.055(3) Uiso 0.4 1 d D . P A 2
H60A H 0.765822 0.455975 0.042668 0.066 Uiso 0.4 1 calc R U P A 2
H60B H 0.877986 0.582763 0.067859 0.066 Uiso 0.4 1 calc R U P A 2
C60B C 0.8003(9) 0.5022(8) 0.0693(4) 0.067(3) Uiso 0.6 1 d D . P A 1
H60C H 0.858352 0.591105 0.073717 0.081 Uiso 0.6 1 calc R U P A 1
H60D H 0.837394 0.460298 0.041115 0.081 Uiso 0.6 1 calc R U P A 1
C61A C 0.7219(11) 0.5016(11) 0.0384(6) 0.106(4) Uiso 0.5204 1 d D . P A 1
H61A H 0.655198 0.417507 0.031266 0.159 Uiso 0.5204 1 calc R U P A 1
H61B H 0.748989 0.527930 -0.001810 0.159 Uiso 0.5204 1 calc R U P A 1
H61C H 0.689415 0.558976 0.057327 0.159 Uiso 0.5204 1 calc R U P A 1
C61B C 0.8983(10) 0.4830(10) 0.0280(5) 0.078(3) Uiso 0.4795 1 d D . P A 2
H61D H 0.989485 0.531251 0.039529 0.117 Uiso 0.4795 1 calc R U P A 2
H61E H 0.867024 0.513631 -0.008609 0.117 Uiso 0.4795 1 calc R U P A 2
H61F H 0.881860 0.395182 0.017820 0.117 Uiso 0.4795 1 calc R U P A 2
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'
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'
S S 0.1246 0.1234 '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
C40 C41 C36 118.0(3) . . ?
O42 C41 C36 119.1(3) . . ?
O42 C41 C40 122.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O42 Ni1 N44 92.00(12) . . ?
O42 Ni1 N50 165.04(11) . . ?
N44 Ni1 N50 94.98(13) . . ?
O58 Ni1 O42 78.61(9) . . ?
O58 Ni1 N44 158.95(11) . . ?
O58 Ni1 N50 90.36(11) . . ?
N62 Ni1 O42 100.28(12) . . ?
N62 Ni1 N44 100.34(13) . . ?
N62 Ni1 N50 91.47(13) . . ?
N62 Ni1 O58 99.87(12) . . ?
O10 Ni2 N18 164.23(12) . . ?
N12 Ni2 O10 92.15(12) . . ?
N12 Ni2 N18 94.41(13) . . ?
O26 Ni2 O10 77.81(9) . . ?
O26 Ni2 N12 143.38(12) . . ?
O26 Ni2 N18 88.45(12) . . ?
N30 Ni2 O10 99.11(13) . . ?
N30 Ni2 N12 98.34(14) . . ?
N30 Ni2 N18 94.11(14) . . ?
N30 Ni2 O26 117.89(13) . . ?
O10 Mn1 O27 141.42(10) . . ?
O10 Mn1 O59 102.29(9) . . ?
O26 Mn1 O10 72.55(9) . . ?
O26 Mn1 O27 71.11(9) . . ?
O26 Mn1 O42 137.71(9) . . ?
O26 Mn1 O59 79.22(9) . . ?
O27 Mn1 O59 83.28(9) . . ?
O42 Mn1 O10 100.79(9) . . ?
O42 Mn1 O27 97.35(9) . . ?
O42 Mn1 O59 141.34(9) . . ?
O58 Mn1 O10 125.49(10) . . ?
O58 Mn1 O26 144.95(9) . . ?
O58 Mn1 O27 92.27(9) . . ?
O58 Mn1 O42 73.29(9) . . ?
O58 Mn1 O59 68.06(9) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 O3 112.1(5) . . ?
H2A C2 H2B 107.9 . . ?
O3 C2 H2A 109.2 . . ?
O3 C2 H2B 109.2 . . ?
C4 O3 C2 116.6(4) . . ?
O3 C4 C9 117.7(3) . . ?
C5 C4 O3 120.0(4) . . ?
C5 C4 C9 122.1(4) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C11 116.8(4) . . ?
C9 C8 C11 123.9(4) . . ?
C4 C9 C8 117.2(4) . . ?
O10 C9 C4 119.8(3) . . ?
O10 C9 C8 123.0(4) . . ?
Ni2 O10 Mn1 104.11(10) . . ?
C9 O10 Ni2 127.2(2) . . ?
C9 O10 Mn1 121.2(2) . . ?
C8 C11 H11 115.3 . . ?
N12 C11 C8 129.4(4) . . ?
N12 C11 H11 115.3 . . ?
C11 N12 Ni2 122.9(3) . . ?
C11 N12 C13 115.6(3) . . ?
C13 N12 Ni2 121.1(3) . . ?
N12 C13 H13A 107.8 . . ?
N12 C13 H13B 107.8 . . ?
N12 C13 C14 117.9(3) . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
C13 C14 C15 106.6(4) . . ?
C13 C14 C17 111.2(4) . . ?
C16 C14 C13 112.3(4) . . ?
C16 C14 C15 110.4(4) . . ?
C16 C14 C17 111.1(4) . . ?
C17 C14 C15 104.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.2 . . ?
C14 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N18 C17 C14 112.3(3) . . ?
N18 C17 H17A 109.2 . . ?
N18 C17 H17B 109.2 . . ?
C17 N18 Ni2 115.9(3) . . ?
C19 N18 Ni2 127.7(3) . . ?
C19 N18 C17 116.4(3) . . ?
N18 C19 H19 116.7 . . ?
N18 C19 C20 126.5(4) . . ?
C20 C19 H19 116.7 . . ?
C21 C20 C19 117.4(4) . . ?
C25 C20 C19 122.9(4) . . ?
C25 C20 C21 119.4(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 O27 126.0(4) . . ?
O27 C24 C25 113.2(3) . . ?
C20 C25 C24 118.1(4) . . ?
O26 C25 C20 123.3(3) . . ?
O26 C25 C24 118.6(3) . . ?
Ni2 O26 Mn1 105.51(10) . . ?
C25 O26 Ni2 129.5(2) . . ?
C25 O26 Mn1 121.6(2) . . ?
C24 O27 Mn1 115.3(2) . . ?
C24 O27 C28 119.1(3) . . ?
C28 O27 Mn1 122.5(2) . . ?
O27 C28 H28A 109.0 . . ?
O27 C28 H28B 109.0 . . ?
O27 C28 C29 112.9(3) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
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 N30 Ni2 168.9(4) . . ?
N30 C31 S32 179.4(4) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O35 C34 C33 112.0(4) . . ?
O35 C34 H34A 109.2 . . ?
O35 C34 H34B 109.2 . . ?
C36 O35 C34 117.6(3) . . ?
O35 C36 C41 114.1(3) . . ?
O35 C36 C37 124.5(4) . . ?
C37 C36 C41 121.4(4) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 C43 124.7(3) . . ?
C39 C40 C43 116.2(4) . . ?
C41 O42 Ni1 127.3(2) . . ?
C41 O42 Mn1 126.7(2) . . ?
Ni1 O42 Mn1 103.17(10) . . ?
C40 C43 H43 115.1 . . ?
N44 C43 C40 129.9(4) . . ?
N44 C43 H43 115.1 . . ?
C43 N44 Ni1 122.7(3) . . ?
C43 N44 C45 114.7(3) . . ?
C45 N44 Ni1 122.6(3) . . ?
N44 C45 H45A 108.3 . . ?
N44 C45 H45B 108.3 . . ?
N44 C45 C46 115.9(3) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C45 C46 C48 106.7(4) . . ?
C45 C46 C49 109.9(3) . . ?
C47 C46 C45 111.0(4) . . ?
C47 C46 C48 110.5(4) . . ?
C47 C46 C49 111.6(4) . . ?
C49 C46 C48 107.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 108.7 . . ?
C46 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N50 C49 C46 114.4(3) . . ?
N50 C49 H49A 108.7 . . ?
N50 C49 H49B 108.7 . . ?
C49 N50 Ni1 119.1(2) . . ?
C51 N50 Ni1 123.5(3) . . ?
C51 N50 C49 116.3(3) . . ?
N50 C51 H51 115.4 . . ?
N50 C51 C52 129.2(4) . . ?
C52 C51 H51 115.4 . . ?
C53 C52 C51 117.5(4) . . ?
C57 C52 C51 123.8(3) . . ?
C57 C52 C53 118.7(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 121.2(4) . . ?
C55 C56 O59 125.4(4) . . ?
O59 C56 C57 113.4(3) . . ?
C56 C57 C52 118.2(3) . . ?
O58 C57 C52 122.9(3) . . ?
O58 C57 C56 118.9(3) . . ?
Ni1 O58 Mn1 104.23(10) . . ?
C57 O58 Ni1 129.0(2) . . ?
C57 O58 Mn1 125.3(2) . . ?
C56 O59 Mn1 113.6(2) . . ?
C56 O59 C60A 118.2(5) . . ?
C56 O59 C60B 117.2(4) . . ?
C60A O59 Mn1 127.6(5) . . ?
C60B O59 Mn1 124.9(4) . . ?
C63 N62 Ni1 169.2(3) . . ?
N62 C63 S64 178.0(4) . . ?
O59 C60A H60A 100.3 . . ?
O59 C60A H60B 100.3 . . ?
H60A C60A H60B 104.3 . . ?
C61B C60A O59 146.0(14) . . ?
C61B C60A H60A 100.3 . . ?
C61B C60A H60B 100.3 . . ?
O59 C60B H60C 101.4 . . ?
O59 C60B H60D 101.4 . . ?
H60C C60B H60D 104.6 . . ?
C61A C60B O59 142.1(11) . . ?
C61A C60B H60C 101.4 . . ?
C61A C60B H60D 101.4 . . ?
C60B C61A H61A 109.5 . . ?
C60B C61A H61B 109.5 . . ?
C60B C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C61B H61D 109.5 . . ?
C60A C61B H61E 109.5 . . ?
C60A C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 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
C41 C36 1.410(5) . ?
C41 C40 1.403(5) . ?
C41 O42 1.335(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.417(7) . ?
Ni1 O42 2.016(2) . ?
Ni1 N44 2.024(3) . ?
Ni1 N50 2.037(3) . ?
Ni1 O58 2.007(2) . ?
Ni1 N62 2.003(4) . ?
Ni2 O10 2.021(2) . ?
Ni2 N12 2.014(3) . ?
Ni2 N18 2.023(3) . ?
Ni2 O26 2.005(2) . ?
Ni2 N30 1.969(4) . ?
Mn1 O10 2.148(2) . ?
Mn1 O26 2.126(2) . ?
Mn1 O27 2.325(3) . ?
Mn1 O42 2.145(2) . ?
Mn1 O58 2.124(2) . ?
Mn1 O59 2.483(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O3 1.452(6) . ?
O3 C4 1.387(5) . ?
C4 C5 1.366(5) . ?
C4 C9 1.412(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(5) . ?
C8 C9 1.413(5) . ?
C8 C11 1.440(6) . ?
C9 O10 1.321(4) . ?
C11 H11 0.9300 . ?
C11 N12 1.290(5) . ?
N12 C13 1.477(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(6) . ?
C14 C15 1.550(5) . ?
C14 C16 1.513(6) . ?
C14 C17 1.539(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N18 1.467(4) . ?
N18 C19 1.285(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.451(5) . ?
C20 C21 1.408(5) . ?
C20 C25 1.403(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(5) . ?
C24 C25 1.411(5) . ?
C24 O27 1.382(4) . ?
C25 O26 1.327(4) . ?
O27 C28 1.448(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.501(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N30 C31 1.158(5) . ?
C31 S32 1.618(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.493(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 O35 1.430(4) . ?
O35 C36 1.372(4) . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.414(5) . ?
C40 C43 1.425(5) . ?
C43 H43 0.9300 . ?
C43 N44 1.286(5) . ?
N44 C45 1.474(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.521(6) . ?
C46 C47 1.516(6) . ?
C46 C48 1.533(6) . ?
C46 C49 1.529(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 N50 1.467(5) . ?
N50 C51 1.289(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.426(5) . ?
C52 C53 1.420(5) . ?
C52 C57 1.411(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.354(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(5) . ?
C56 C57 1.404(5) . ?
C56 O59 1.373(4) . ?
C57 O58 1.328(4) . ?
O59 C60A 1.526(12) . ?
O59 C60B 1.485(9) . ?
N62 C63 1.161(5) . ?
C63 S64 1.615(4) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C60A C61B 0.965(11) . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C60B C61A 1.043(10) . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 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
C41 C36 C37 C38 -0.8(6) . . . . ?
C41 C40 C43 N44 6.0(7) . . . . ?
C1 C2 O3 C4 71.4(6) . . . . ?
Ni1 N44 C45 C46 -39.5(5) . . . . ?
Ni1 N50 C51 C52 -11.9(6) . . . . ?
Ni2 N12 C13 C14 -40.4(5) . . . . ?
Ni2 N18 C19 C20 -5.1(6) . . . . ?
Mn1 O27 C28 C29 -86.9(4) . . . . ?
Mn1 O59 C60A C61B 100(2) . . . . ?
Mn1 O59 C60B C61A -102.4(17) . . . . ?
C2 O3 C4 C5 80.3(5) . . . . ?
C2 O3 C4 C9 -104.6(5) . . . . ?
O3 C4 C5 C6 176.1(4) . . . . ?
O3 C4 C9 C8 -178.0(4) . . . . ?
O3 C4 C9 O10 0.8(6) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C4 C9 O10 Ni2 167.5(3) . . . . ?
C4 C9 O10 Mn1 -47.7(4) . . . . ?
C5 C4 C9 C8 -3.0(6) . . . . ?
C5 C4 C9 O10 175.9(4) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 C9 -3.0(7) . . . . ?
C6 C7 C8 C11 171.6(4) . . . . ?
C7 C8 C9 C4 3.8(6) . . . . ?
C7 C8 C9 O10 -175.0(4) . . . . ?
C7 C8 C11 N12 -173.3(4) . . . . ?
C8 C9 O10 Ni2 -13.7(5) . . . . ?
C8 C9 O10 Mn1 131.1(3) . . . . ?
C8 C11 N12 Ni2 -8.0(6) . . . . ?
C8 C11 N12 C13 165.0(4) . . . . ?
C9 C4 C5 C6 1.2(7) . . . . ?
C9 C8 C11 N12 1.0(7) . . . . ?
C11 C8 C9 C4 -170.3(4) . . . . ?
C11 C8 C9 O10 10.8(6) . . . . ?
C11 N12 C13 C14 146.5(4) . . . . ?
N12 C13 C14 C15 172.9(4) . . . . ?
N12 C13 C14 C16 -66.0(5) . . . . ?
N12 C13 C14 C17 59.1(5) . . . . ?
C13 C14 C17 N18 -72.4(5) . . . . ?
C14 C17 N18 Ni2 64.3(4) . . . . ?
C14 C17 N18 C19 -115.3(4) . . . . ?
C15 C14 C17 N18 172.7(4) . . . . ?
C16 C14 C17 N18 53.3(5) . . . . ?
C17 N18 C19 C20 174.5(3) . . . . ?
N18 C19 C20 C21 -170.7(4) . . . . ?
N18 C19 C20 C25 3.4(6) . . . . ?
C19 C20 C21 C22 173.4(4) . . . . ?
C19 C20 C25 C24 -170.3(3) . . . . ?
C19 C20 C25 O26 7.9(6) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C20 C25 O26 Ni2 -16.9(5) . . . . ?
C20 C25 O26 Mn1 -172.8(3) . . . . ?
C21 C20 C25 C24 3.7(5) . . . . ?
C21 C20 C25 O26 -178.2(3) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C24 O27 -179.3(4) . . . . ?
C23 C24 C25 C20 -4.0(5) . . . . ?
C23 C24 C25 O26 177.8(3) . . . . ?
C23 C24 O27 Mn1 178.3(3) . . . . ?
C23 C24 O27 C28 17.8(6) . . . . ?
C24 C25 O26 Ni2 161.3(2) . . . . ?
C24 C25 O26 Mn1 5.4(4) . . . . ?
C24 O27 C28 C29 72.1(4) . . . . ?
C25 C20 C21 C22 -0.9(6) . . . . ?
C25 C24 O27 Mn1 -2.3(4) . . . . ?
C25 C24 O27 C28 -162.8(3) . . . . ?
O27 C24 C25 C20 176.7(3) . . . . ?
O27 C24 C25 O26 -1.6(5) . . . . ?
C33 C34 O35 C36 85.1(4) . . . . ?
C34 O35 C36 C41 174.4(3) . . . . ?
C34 O35 C36 C37 -3.7(5) . . . . ?
O35 C36 C37 C38 177.2(4) . . . . ?
C36 C41 C40 C39 0.2(6) . . . . ?
C36 C41 C40 C43 -179.9(4) . . . . ?
C36 C41 O42 Ni1 173.3(2) . . . . ?
C36 C41 O42 Mn1 -29.3(4) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 C40 1.2(8) . . . . ?
C38 C39 C40 C41 -1.2(7) . . . . ?
C38 C39 C40 C43 178.9(4) . . . . ?
C39 C40 C43 N44 -174.1(4) . . . . ?
C40 C41 C36 O35 -177.4(3) . . . . ?
C40 C41 C36 C37 0.8(6) . . . . ?
C40 C41 O42 Ni1 -8.6(5) . . . . ?
C40 C41 O42 Mn1 148.8(3) . . . . ?
C40 C43 N44 Ni1 -5.8(6) . . . . ?
C40 C43 N44 C45 171.7(4) . . . . ?
O42 C41 C36 O35 0.7(5) . . . . ?
O42 C41 C36 C37 179.0(3) . . . . ?
O42 C41 C40 C39 -177.9(4) . . . . ?
O42 C41 C40 C43 2.0(6) . . . . ?
C43 N44 C45 C46 143.1(4) . . . . ?
N44 C45 C46 C47 -58.2(5) . . . . ?
N44 C45 C46 C48 -178.6(4) . . . . ?
N44 C45 C46 C49 65.7(5) . . . . ?
C45 C46 C49 N50 -73.6(5) . . . . ?
C46 C49 N50 Ni1 52.1(4) . . . . ?
C46 C49 N50 C51 -139.3(4) . . . . ?
C47 C46 C49 N50 50.0(5) . . . . ?
C48 C46 C49 N50 171.0(4) . . . . ?
C49 N50 C51 C52 -179.9(4) . . . . ?
N50 C51 C52 C53 -175.4(4) . . . . ?
N50 C51 C52 C57 1.3(7) . . . . ?
C51 C52 C53 C54 175.2(4) . . . . ?
C51 C52 C57 C56 -171.0(4) . . . . ?
C51 C52 C57 O58 7.6(6) . . . . ?
C52 C53 C54 C55 -2.4(7) . . . . ?
C52 C57 O58 Ni1 -4.3(5) . . . . ?
C52 C57 O58 Mn1 -168.6(3) . . . . ?
C53 C52 C57 C56 5.7(5) . . . . ?
C53 C52 C57 O58 -175.7(3) . . . . ?
C53 C54 C55 C56 2.4(7) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C54 C55 C56 O59 -177.7(4) . . . . ?
C55 C56 C57 C52 -5.7(6) . . . . ?
C55 C56 C57 O58 175.6(3) . . . . ?
C55 C56 O59 Mn1 178.5(3) . . . . ?
C55 C56 O59 C60A -9.5(8) . . . . ?
C55 C56 O59 C60B 20.6(7) . . . . ?
C56 C57 O58 Ni1 174.3(2) . . . . ?
C56 C57 O58 Mn1 10.0(4) . . . . ?
C56 O59 C60A C61B -71(2) . . . . ?
C56 O59 C60B C61A 52.8(19) . . . . ?
C57 C52 C53 C54 -1.8(6) . . . . ?
C57 C56 O59 Mn1 -0.9(4) . . . . ?
C57 C56 O59 C60A 171.1(6) . . . . ?
C57 C56 O59 C60B -158.8(5) . . . . ?
O59 C56 C57 C52 173.8(3) . . . . ?
O59 C56 C57 O58 -4.9(5) . . . . ?
