#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:08:30 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061718.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_7061718
loop_
_publ_author_name
'Ganguly, Sayantan'
'Bhunia, Pradip'
'Mayans, Júlia'
'Ghosh, Ashutosh'
_publ_section_title
;
 Pentanuclear MII--MnII (M = Ni and Cu) complexes of N2O2 donor ligands
 with a variation of carboxylate anions: syntheses, structures, magnetic
 properties and catecholase-like activities
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17260
_journal_page_last               17271
_journal_paper_doi               10.1039/D2NJ02215J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C92 H70 Mn3 N4 Ni2 O16'
_chemical_formula_sum            'C92 H70 Mn3 N4 Ni2 O16'
_chemical_formula_weight         1769.76
_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             2022-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-24 deposited with the CCDC.	2022-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                103.069(7)
_cell_angle_beta                 107.134(8)
_cell_angle_gamma                105.422(8)
_cell_formula_units_Z            1
_cell_length_a                   11.670(3)
_cell_length_b                   11.841(3)
_cell_length_c                   15.414(4)
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.269
_cell_measurement_theta_min      2.181
_cell_volume                     1851.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120.07
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.940
_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  0.0787
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18734
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.269
_diffrn_reflns_theta_min         2.563
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+8.9335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             7817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02215j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061718--7061720.cif.
;
_cod_original_cell_volume        1851.9(7)
_cod_database_code               7061718
_shelx_shelxl_version_number     2016/6
_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
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C24(H24), C18(H18), C11(H11), C20(H20), C21(H21), C15(H15),
 C42(H42), C23(H23), C5(H5), C38(H38), C35(H35), C39(H39), C6(H6), C37(H37),
 C28(H28), C36(H36), C8(H8), C46(H46), C44(H44), C2(H2), C3(H3), C45(H45),
 C43(H43), C7(H7), C32(H32), C29(H29), C30(H30), C31(H31)
;
_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 0.77089(8) 0.72160(7) 0.98651(5) 0.0282(2) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.500000 0.500000 0.0274(3) Uani 1 2 d S T P . .
Mn1 Mn 0.63729(9) 0.58365(8) 0.75495(6) 0.0287(2) Uani 1 1 d . . . . .
O2 O 0.6086(4) 0.6433(4) 0.8902(3) 0.0295(9) Uani 1 1 d . . . . .
O6 O 0.5356(4) 0.6928(4) 0.5562(3) 0.0333(10) Uani 1 1 d . . . . .
O7 O 0.7785(4) 0.4849(4) 0.7426(3) 0.0373(10) Uani 1 1 d . . . . .
O4 O 0.4048(4) 0.4561(4) 0.5974(3) 0.0335(10) Uani 1 1 d . . . . .
O1 O 0.8121(4) 0.7274(4) 0.8784(3) 0.0310(9) Uani 1 1 d . . . . .
O3 O 0.4938(4) 0.4081(4) 0.7255(3) 0.0363(10) Uani 1 1 d . . . . .
O8 O 0.6746(4) 0.5227(4) 0.6157(3) 0.0332(10) Uani 1 1 d . . . . .
O5 O 0.5966(4) 0.7302(4) 0.7157(3) 0.0369(10) Uani 1 1 d . . . . .
N1 N 0.9438(5) 0.8125(5) 1.0717(3) 0.0305(11) Uani 1 1 d . . . . .
N2 N 0.7026(5) 0.6881(4) 1.0789(3) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.5870(5) 0.8963(5) 0.6585(4) 0.0282(13) Uani 1 1 d . . . . .
C22 C 0.2569(6) 0.6290(5) 0.9047(4) 0.0312(13) Uani 1 1 d . . . . .
C17 C 0.3547(6) 0.6306(5) 0.9871(4) 0.0295(13) Uani 1 1 d . . . . .
C40 C 0.7545(6) 0.4785(5) 0.6564(4) 0.0297(13) Uani 1 1 d . . . . .
C25 C 0.4982(6) 0.6388(5) 0.8973(4) 0.0291(13) Uani 1 1 d . . . . .
C19 C 0.2006(6) 0.6088(5) 1.0654(4) 0.0311(13) Uani 1 1 d . . . . .
H19 H 0.180695 0.599595 1.119489 0.037 Uiso 1 1 calc R . . . .
C24 C 0.3955(6) 0.6310(5) 0.8148(4) 0.0333(14) Uani 1 1 d . . . . .
H24 H 0.407388 0.626651 0.755957 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3203(6) 0.6191(5) 1.0665(4) 0.0333(14) Uani 1 1 d . . . . .
H18 H 0.382555 0.618594 1.122200 0.040 Uiso 1 1 calc R . . . .
C41 C 0.8245(6) 0.4239(5) 0.6025(4) 0.0307(13) Uani 1 1 d . . . . .
C11 C 1.0327(6) 0.8669(5) 1.0451(4) 0.0315(13) Uani 1 1 d . . . . .
H11 H 1.113254 0.915551 1.095838 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1065(6) 0.6116(5) 0.9851(5) 0.0363(15) Uani 1 1 d . . . . .
H20 H 0.024062 0.606720 0.985448 0.044 Uiso 1 1 calc R . . . .
C33 C 0.5708(6) 0.7630(5) 0.6413(4) 0.0296(13) Uani 1 1 d . . . . .
C21 C 0.1351(6) 0.6214(5) 0.9063(4) 0.0352(15) Uani 1 1 d . . . . .
H21 H 0.071574 0.623126 0.851866 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5816(6) 0.6555(5) 1.0666(4) 0.0286(13) Uani 1 1 d . . . . .
H15 H 0.560438 0.639373 1.118665 0.034 Uiso 1 1 calc R . . . .
C4 C 1.1454(6) 0.9025(6) 0.8442(4) 0.0345(14) Uani 1 1 d . . . . .
C27 C 0.3150(6) 0.2498(5) 0.5956(4) 0.0307(13) Uani 1 1 d . . . . .
C42 C 0.9310(7) 0.4005(6) 0.6497(5) 0.0382(15) Uani 1 1 d . . . . .
H42 H 0.957047 0.414995 0.716954 0.046 Uiso 1 1 calc R . . . .
C9 C 1.1434(6) 0.9258(5) 0.9374(4) 0.0331(14) Uani 1 1 d . . . . .
C26 C 0.4098(6) 0.3788(5) 0.6425(4) 0.0309(13) Uani 1 1 d . . . . .
C23 C 0.2821(6) 0.6296(6) 0.8204(4) 0.0325(14) Uani 1 1 d . . . . .
H23 H 0.216886 0.629122 0.765939 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4771(6) 0.6414(5) 0.9827(4) 0.0283(13) Uani 1 1 d . . . . .
C1 C 0.9163(6) 0.7897(5) 0.8709(4) 0.0301(13) Uani 1 1 d . . . . .
C5 C 1.2594(6) 0.9531(6) 0.8303(5) 0.0392(15) Uani 1 1 d . . . . .
H5 H 1.258894 0.935458 0.766907 0.047 Uiso 1 1 calc R . . . .
C38 C 0.6364(7) 1.0801(6) 0.6133(5) 0.0416(16) Uani 1 1 d . . . . .
H38 H 0.653970 1.118928 0.568708 0.050 Uiso 1 1 calc R . . . .
C35 C 0.5851(6) 0.9658(6) 0.7431(4) 0.0348(14) Uani 1 1 d . . . . .
H35 H 0.565571 0.926735 0.787120 0.042 Uiso 1 1 calc R . . . .
C10 C 1.0281(6) 0.8652(5) 0.9506(4) 0.0312(14) Uani 1 1 d . . . . .
C39 C 0.6094(6) 0.9536(6) 0.5933(5) 0.0373(15) Uani 1 1 d . . . . .
H39 H 0.606360 0.905469 0.533750 0.045 Uiso 1 1 calc R . . . .
C6 C 1.3706(7) 1.0270(6) 0.9064(5) 0.0411(16) Uani 1 1 d . . . . .
H6 H 1.447963 1.058094 0.896578 0.049 Uiso 1 1 calc R . . . .
C37 C 0.6375(7) 1.1494(6) 0.6996(5) 0.0434(17) Uani 1 1 d . . . . .
H37 H 0.656033 1.236253 0.714465 0.052 Uiso 1 1 calc R . . . .
C28 C 0.3261(7) 0.1593(6) 0.6378(4) 0.0374(15) Uani 1 1 d . . . . .
H28 H 0.391110 0.181029 0.699303 0.045 Uiso 1 1 calc R . . . .
C36 C 0.6115(7) 1.0915(6) 0.7634(5) 0.0437(17) Uani 1 1 d . . . . .
H36 H 0.611774 1.138876 0.822179 0.052 Uiso 1 1 calc R . . . .
C8 C 1.2585(6) 1.0091(6) 1.0144(5) 0.0355(14) Uani 1 1 d . . . . .
H8 H 1.259424 1.032747 1.077860 0.043 Uiso 1 1 calc R . . . .
C46 C 0.7860(7) 0.3983(7) 0.5034(5) 0.0430(17) Uani 1 1 d . . . . .
H46 H 0.713279 0.414550 0.469395 0.052 Uiso 1 1 calc R . . . .
C44 C 0.9601(8) 0.3308(7) 0.5028(5) 0.0499(19) Uani 1 1 d . . . . .
H44 H 1.007252 0.299738 0.468869 0.060 Uiso 1 1 calc R . . . .
C2 C 0.9183(6) 0.7773(5) 0.7763(4) 0.0337(14) Uani 1 1 d . . . . .
H2 H 0.841200 0.732514 0.721333 0.040 Uiso 1 1 calc R . . . .
C3 C 1.0285(7) 0.8288(6) 0.7650(4) 0.0373(15) Uani 1 1 d . . . . .
H3 H 1.027991 0.815232 0.701686 0.045 Uiso 1 1 calc R . . . .
C45 C 0.8522(8) 0.3500(8) 0.4547(5) 0.054(2) Uani 1 1 d . . . . .
H45 H 0.822843 0.329695 0.386744 0.065 Uiso 1 1 calc R . . . .
C43 C 1.0003(7) 0.3568(7) 0.6015(5) 0.0449(17) Uani 1 1 d . . . . .
H43 H 1.075579 0.344348 0.635602 0.054 Uiso 1 1 calc R . . . .
C7 C 1.3688(7) 1.0561(6) 0.9986(5) 0.0421(17) Uani 1 1 d . . . . .
H7 H 1.445351 1.109578 1.051694 0.051 Uiso 1 1 calc R . . . .
C32 C 0.2207(6) 0.2160(6) 0.5058(5) 0.0374(15) Uani 1 1 d . . . . .
H32 H 0.213692 0.276740 0.475484 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7880(6) 0.6921(6) 1.1728(4) 0.0361(15) Uani 1 1 d . . . . .
H14A H 0.821811 0.623892 1.163096 0.043 Uiso 1 1 calc R . . . .
H14B H 0.738410 0.679785 1.214320 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8986(6) 0.8151(6) 1.2221(4) 0.0352(14) Uani 1 1 d . . . . .
H13A H 0.865171 0.883376 1.220105 0.042 Uiso 1 1 calc R . . . .
H13B H 0.941392 0.824223 1.290448 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2429(7) 0.0378(6) 0.5908(5) 0.0466(18) Uani 1 1 d . . . . .
H29 H 0.250831 -0.023681 0.620120 0.056 Uiso 1 1 calc R . . . .
C30 C 0.1488(7) 0.0054(6) 0.5018(5) 0.0481(19) Uani 1 1 d . . . . .
H30 H 0.092197 -0.078313 0.469332 0.058 Uiso 1 1 calc R . . . .
C31 C 0.1366(6) 0.0949(6) 0.4596(5) 0.0447(17) Uani 1 1 d . . . . .
H31 H 0.070329 0.073219 0.398682 0.054 Uiso 1 1 calc R . . . .
C12 C 0.9941(7) 0.8249(8) 1.1755(5) 0.0491(19) Uani 1 1 d . . . . .
H12A H 1.031406 0.759984 1.182348 0.059 Uiso 1 1 calc R . . . .
H12B H 1.064551 0.906416 1.210870 0.059 Uiso 1 1 calc R . . . .
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'
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
O2 Ni1 O1 79.99(18) . . ?
O2 Ni1 N1 171.41(19) . . ?
O2 Ni1 N2 90.3(2) . . ?
O1 Ni1 N1 92.1(2) . . ?
O1 Ni1 N2 169.0(2) . . ?
N2 Ni1 N1 97.9(2) . . ?
O6 Mn2 O6 180.0 . 2_666 ?
O6 Mn2 O4 87.66(15) 2_666 . ?
O6 Mn2 O4 92.34(15) . . ?
O6 Mn2 O4 92.34(15) 2_666 2_666 ?
O6 Mn2 O4 87.66(15) . 2_666 ?
O6 Mn2 O8 90.34(16) 2_666 . ?
O6 Mn2 O8 89.66(16) . . ?
O6 Mn2 O8 90.34(16) . 2_666 ?
O6 Mn2 O8 89.66(16) 2_666 2_666 ?
O4 Mn2 O4 180.0 2_666 . ?
O8 Mn2 O4 95.26(16) 2_666 . ?
O8 Mn2 O4 84.74(16) 2_666 2_666 ?
O8 Mn2 O4 95.26(16) . 2_666 ?
O8 Mn2 O4 84.74(16) . . ?
O8 Mn2 O8 180.0(2) . 2_666 ?
O2 Mn1 O7 121.70(15) . . ?
O2 Mn1 O1 65.14(15) . . ?
O2 Mn1 O8 178.11(15) . . ?
O7 Mn1 O8 56.80(14) . . ?
O1 Mn1 O7 82.59(16) . . ?
O1 Mn1 O8 113.15(16) . . ?
O3 Mn1 O2 86.19(16) . . ?
O3 Mn1 O7 89.26(17) . . ?
O3 Mn1 O1 139.00(15) . . ?
O3 Mn1 O8 94.86(16) . . ?
O5 Mn1 O2 91.51(16) . . ?
O5 Mn1 O7 135.89(17) . . ?
O5 Mn1 O1 87.29(16) . . ?
O5 Mn1 O3 123.90(18) . . ?
O5 Mn1 O8 89.21(16) . . ?
Ni1 O2 Mn1 106.38(19) . . ?
C25 O2 Ni1 127.6(3) . . ?
C25 O2 Mn1 125.3(3) . . ?
C33 O6 Mn2 130.9(4) . . ?
C40 O7 Mn1 92.1(4) . . ?
C26 O4 Mn2 130.0(4) . . ?
Ni1 O1 Mn1 103.45(18) . . ?
C1 O1 Ni1 131.3(4) . . ?
C1 O1 Mn1 125.1(4) . . ?
C26 O3 Mn1 108.1(4) . . ?
Mn2 O8 Mn1 104.89(18) . . ?
C40 O8 Mn2 150.5(4) . . ?
C40 O8 Mn1 90.7(3) . . ?
C33 O5 Mn1 138.5(4) . . ?
C11 N1 Ni1 123.6(4) . . ?
C11 N1 C12 112.3(5) . . ?
C12 N1 Ni1 124.1(4) . . ?
C15 N2 Ni1 125.5(4) . . ?
C15 N2 C14 114.4(5) . . ?
C14 N2 Ni1 120.1(4) . . ?
C35 C34 C33 119.6(5) . . ?
C39 C34 C33 121.2(5) . . ?
C39 C34 C35 119.2(6) . . ?
C21 C22 C17 120.2(6) . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 C17 119.2(6) . . ?
C18 C17 C22 116.6(6) . . ?
C18 C17 C16 125.4(6) . . ?
C16 C17 C22 117.9(5) . . ?
O7 C40 O8 120.4(6) . . ?
O7 C40 C41 120.1(5) . . ?
O8 C40 C41 119.4(5) . . ?
O2 C25 C24 118.8(5) . . ?
O2 C25 C16 122.5(5) . . ?
C16 C25 C24 118.8(6) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(6) . . ?
C20 C19 H19 119.7 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(6) . . ?
C19 C18 H18 118.9 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 C46 118.3(6) . . ?
C46 C41 C40 120.9(6) . . ?
N1 C11 H11 115.1 . . ?
N1 C11 C10 129.9(6) . . ?
C10 C11 H11 115.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.4 . . ?
O6 C33 O5 125.3(5) . . ?
O6 C33 C34 118.6(5) . . ?
O5 C33 C34 116.1(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
N2 C15 H15 116.6 . . ?
N2 C15 C16 126.8(5) . . ?
C16 C15 H15 116.6 . . ?
C9 C4 C3 118.1(6) . . ?
C5 C4 C9 120.8(6) . . ?
C5 C4 C3 121.1(6) . . ?
C28 C27 C26 120.6(6) . . ?
C32 C27 C26 120.3(5) . . ?
C32 C27 C28 118.9(6) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C4 C9 C10 119.8(6) . . ?
C4 C9 C8 116.7(6) . . ?
C8 C9 C10 123.4(6) . . ?
O4 C26 C27 119.0(5) . . ?
O3 C26 O4 122.0(5) . . ?
O3 C26 C27 119.1(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(6) . . ?
C24 C23 H23 118.9 . . ?
C17 C16 C15 119.9(5) . . ?
C25 C16 C17 121.3(5) . . ?
C25 C16 C15 118.8(6) . . ?
O1 C1 C10 122.9(5) . . ?
O1 C1 C2 118.6(5) . . ?
C10 C1 C2 118.4(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C37 119.1(6) . . ?
C37 C38 H38 120.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C1 C10 C11 119.1(6) . . ?
C1 C10 C9 120.2(5) . . ?
C34 C39 C38 121.2(6) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(7) . . ?
C7 C6 H6 120.5 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.2 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.8 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.5 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(7) . . ?
C45 C46 H46 119.7 . . ?
C45 C44 H44 120.2 . . ?
C45 C44 C43 119.6(7) . . ?
C43 C44 H44 120.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.4(6) . . ?
C2 C3 H3 118.8 . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C42 C43 C44 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 H32 119.7 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 C13 110.8(5) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 C14 111.7(6) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
N1 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C13 C12 N1 115.7(6) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
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 O2 1.854(4) . ?
Ni1 O1 1.876(4) . ?
Ni1 N1 1.897(5) . ?
Ni1 N2 1.892(5) . ?
Mn2 O6 2.127(4) . ?
Mn2 O6 2.127(4) 2_666 ?
Mn2 O4 2.188(4) . ?
Mn2 O4 2.188(4) 2_666 ?
Mn2 O8 2.181(4) 2_666 ?
Mn2 O8 2.181(4) . ?
Mn1 O2 2.198(4) . ?
Mn1 O7 2.286(4) . ?
Mn1 O1 2.254(4) . ?
Mn1 O3 2.147(4) . ?
Mn1 O8 2.309(4) . ?
Mn1 O5 2.085(4) . ?
O2 C25 1.312(7) . ?
O6 C33 1.260(6) . ?
O7 C40 1.254(7) . ?
O4 C26 1.271(7) . ?
O1 C1 1.296(7) . ?
O3 C26 1.264(7) . ?
O8 C40 1.265(7) . ?
O5 C33 1.271(7) . ?
N1 C11 1.294(8) . ?
N1 C12 1.490(8) . ?
N2 C15 1.303(8) . ?
N2 C14 1.478(7) . ?
C34 C33 1.491(8) . ?
C34 C35 1.386(8) . ?
C34 C39 1.380(8) . ?
C22 C17 1.428(8) . ?
C22 C21 1.408(9) . ?
C22 C23 1.416(8) . ?
C17 C18 1.419(8) . ?
C17 C16 1.423(9) . ?
C40 C41 1.487(9) . ?
C25 C24 1.432(8) . ?
C25 C16 1.404(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.363(9) . ?
C19 C20 1.406(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.348(9) . ?
C18 H18 0.9500 . ?
C41 C42 1.375(9) . ?
C41 C46 1.394(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.438(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(9) . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.433(8) . ?
C4 C9 1.408(8) . ?
C4 C5 1.406(9) . ?
C4 C3 1.420(9) . ?
C27 C26 1.486(8) . ?
C27 C28 1.389(8) . ?
C27 C32 1.380(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(9) . ?
C9 C10 1.442(9) . ?
C9 C8 1.419(9) . ?
C23 H23 0.9500 . ?
C1 C10 1.396(8) . ?
C1 C2 1.440(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C38 C37 1.390(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(8) . ?
C39 H39 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.393(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.379(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(9) . ?
C36 H36 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.375(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.367(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(10) . ?
C44 C43 1.385(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(9) . ?
C3 H3 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.380(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.487(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(10) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
