#------------------------------------------------------------------------------
#$Date: 2020-05-20 08:05:10 +0300 (Wed, 20 May 2020) $
#$Revision: 252206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243395.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243395
loop_
_publ_author_name
'Zaleski, Curtis M.'
'Zeller, Matthias'
_publ_section_title
;
 Synthesis and crystal structure of two manganese-based 12-metallacrown-4
 complexes: Na₂(3-chlorobenzoate)₂[12-MCMn(III)N(shi)-4](DMF)₆ and
 MnNa(3-chlorobenzoate)₃[12-MCMn(III)N(shi)-4](DMF)(H₂O)₄·4DMF·0.72H₂O
;
_journal_coeditor_code           MW2160
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              848
_journal_page_last               856
_journal_paper_doi               10.1107/S2056989020006362
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Mn4 Na2 (C7 H4 Cl O2)2 (C7 H4 N O3)4 (C3 H7 N O)6]'
_chemical_formula_moiety
'C59.23 H64.21 Cl2 Mn4 N9.74 Na2 O21.74, 0.258(C3H7 N O)'
_chemical_formula_sum            'C60 H66.01 Cl2 Mn4 N10 Na2 O22'
_chemical_formula_weight         1615.99
_chemical_name_systematic
Bis(μ-3-chlorobenzoato)hexakis(dimethylformamide)tetrakis(μ₄-N,2-dioxidobenzene-1-carboximidato)tetramanganese(III)disodium(I)
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.839(3)
_cell_angle_beta                 111.628(3)
_cell_angle_gamma                90.722(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0423(8)
_cell_length_b                   12.3722(8)
_cell_length_c                   12.6875(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      80.6860
_cell_measurement_theta_min      5.6966
_cell_volume                     1704.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015),
shelXle  (Hübschle et al.,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22753
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.764
_diffrn_reflns_theta_min         5.130
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    7.454
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     2038
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0450
_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)+(0.0687P)²+0.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5590
_reflns_number_total             6871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mw2160sup1.cif
_cod_data_source_block           1
_cod_database_code               2243395
_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   0.347
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.56999(10) 0.57176(10) 0.43966(10) 0.0414(3) Uani d 1 . .
Mn Mn1 0.24955(4) 0.51893(4) 0.28749(3) 0.02874(13) Uani d 0.9276(9) A 1
O O1 0.36731(18) 0.57424(17) 0.43743(16) 0.0344(4) Uani d 0.9276(9) A 1
N N1 0.3344(2) 0.6609(2) 0.5069(2) 0.0305(6) Uani d 0.9276(9) A 1
O O2 0.15555(19) 0.61826(18) 0.35629(17) 0.0362(5) Uani d 0.9276(9) A 1
C C1 0.2226(3) 0.6782(2) 0.4602(2) 0.0314(6) Uani d 0.9276(9) A 1
C C2 0.1718(3) 0.7641(3) 0.5235(3) 0.0335(6) Uani d 0.9276(9) A 1
C C3 0.0508(3) 0.7792(3) 0.4687(3) 0.0402(7) Uani d 0.9276(9) A 1
H H3 0.005415 0.733099 0.393366 0.048 Uiso calc 0.9276(9) A 1
C C4 -0.0042(3) 0.8584(3) 0.5202(4) 0.0502(9) Uani d 0.9276(9) A 1
H H4 -0.086603 0.866715 0.481564 0.060 Uiso calc 0.9276(9) A 1
C C5 0.0625(4) 0.9261(3) 0.6294(4) 0.0550(10) Uani d 0.9276(9) A 1
H H5 0.025976 0.982396 0.665490 0.066 Uiso calc 0.9276(9) A 1
C C6 0.1820(3) 0.9124(3) 0.6865(3) 0.0479(8) Uani d 0.9276(9) A 1
H H6 0.225812 0.958890 0.762110 0.057 Uiso calc 0.9276(9) A 1
C C7 0.2394(3) 0.8323(3) 0.6359(3) 0.0348(6) Uani d 0.9276(9) A 1
O O3 0.3544(2) 0.82499(18) 0.69636(19) 0.0408(5) Uani d 0.9276(9) A 1
Mn Mn2 0.45555(4) 0.72084(3) 0.66609(4) 0.02969(13) Uani d 0.9276(9) A 1
O O4 0.55221(18) 0.61023(17) 0.63426(16) 0.0354(5) Uani d 0.9276(9) A 1
N N2 0.6542(3) 0.6066(3) 0.7316(2) 0.0311(5) Uani d 0.9276(9) A 1
O O5 0.58685(18) 0.75588(16) 0.81973(17) 0.0341(4) Uani d 0.9276(9) A 1
C C8 0.6678(3) 0.6852(2) 0.8243(2) 0.0282(5) Uani d 0.9276(9) A 1
C C9 0.7740(3) 0.6954(2) 0.9320(2) 0.0311(6) Uani d 0.9276(9) A 1
C C10 0.7776(3) 0.7720(3) 1.0336(3) 0.0376(7) Uani d 0.9276(9) A 1
H H10 0.710856 0.813058 1.030807 0.045 Uiso calc 0.9276(9) A 1
C C11 0.8760(4) 0.7888(3) 1.1372(3) 0.0433(8) Uani d 0.9276(9) A 1
H H11 0.877246 0.840970 1.205149 0.052 Uiso calc 0.9276(9) A 1
C C12 0.9734(3) 0.7283(3) 1.1409(3) 0.0411(8) Uani d 0.9276(9) A 1
H H12 1.041641 0.739355 1.211940 0.049 Uiso calc 0.9276(9) A 1
C C13 0.9720(3) 0.6520(3) 1.0422(3) 0.0371(7) Uani d 0.9276(9) A 1
H H13 1.039585 0.611952 1.045876 0.045 Uiso calc 0.9276(9) A 1
C C14 0.8715(3) 0.6334(2) 0.9365(2) 0.0327(6) Uani d 0.9276(9) A 1
O O6 0.87716(18) 0.55919(17) 0.84463(17) 0.0351(4) Uani d 0.9276(9) A 1
O O7 0.4914(2) 0.6448(2) 0.2744(2) 0.0493(6) Uani d 0.9276(9) A 1
O O8 0.2903(2) 0.62890(18) 0.20310(19) 0.0416(5) Uani d 0.9276(9) A 1
C C15 0.3932(3) 0.6717(3) 0.2175(3) 0.0425(8) Uani d 0.9276(9) A 1
C C16 0.3907(4) 0.7686(3) 0.1615(3) 0.0490(8) Uani d 0.9276(9) A 1
C C17 0.4971(4) 0.8206(4) 0.1678(4) 0.0609(10) Uani d 0.9276(9) A 1
H H17 0.571452 0.792859 0.203596 0.073 Uiso calc 0.9276(9) A 1
C C18 0.4945(5) 0.9129(4) 0.1219(4) 0.0722(11) Uani d 0.9276(9) A 1
H H18 0.567092 0.947097 0.124945 0.087 Uiso calc 0.9276(9) A 1
C C19 0.3878(4) 0.9554(4) 0.0721(4) 0.0695(11) Uani d 0.9276(9) A 1
H H19 0.386444 1.019893 0.042921 0.083 Uiso calc 0.9276(9) A 1
C C20 0.2836(4) 0.9034(3) 0.0653(4) 0.0623(10) Uani d 0.9276(9) A 1
Cl Cl1 0.14996(15) 0.96107(12) 0.00820(17) 0.0925(5) Uani d 0.9276(9) A 1
C C21 0.2836(4) 0.8100(3) 0.1093(3) 0.0511(9) Uani d 0.9276(9) A 1
H H21 0.210193 0.774962 0.103365 0.061 Uiso calc 0.9276(9) A 1
Mn Mn1B 0.7452(6) 0.3952(5) 0.6294(5) 0.0326(14) Uani d 0.0724(9) A 2
O O1B 0.6406(18) 0.5042(16) 0.6240(17) 0.037(3) Uani d 0.0724(9) A 2
N N1B 0.672(4) 0.586(4) 0.727(3) 0.033(3) Uani d 0.0724(9) A 2
O O2B 0.8412(18) 0.4978(17) 0.7831(16) 0.036(4) Uani d 0.0724(9) A 2
C C1B 0.776(2) 0.577(2) 0.8025(19) 0.034(3) Uani d 0.0724(9) A 2
C C2B 0.824(3) 0.655(3) 0.919(2) 0.032(3) Uani d 0.0724(9) A 2
C C3B 0.935(3) 0.635(3) 0.995(3) 0.034(3) Uani d 0.0724(9) A 2
H H3B 0.976449 0.576909 0.969409 0.041 Uiso calc 0.0724(9) A 2
C C4B 0.984(3) 0.699(4) 1.106(3) 0.036(4) Uani d 0.0724(9) A 2
H H4B 1.063759 0.691764 1.153958 0.043 Uiso calc 0.0724(9) A 2
C C5B 0.918(4) 0.773(4) 1.149(3) 0.040(4) Uani d 0.0724(9) A 2
H H5B 0.947815 0.807198 1.230734 0.048 Uiso calc 0.0724(9) A 2
C C6B 0.810(3) 0.797(3) 1.076(3) 0.036(3) Uani d 0.0724(9) A 2
H H6B 0.771559 0.857868 1.102185 0.044 Uiso calc 0.0724(9) A 2
C C7B 0.757(2) 0.732(3) 0.962(2) 0.032(3) Uani d 0.0724(9) A 2
O O3B 0.6462(18) 0.7482(19) 0.8949(14) 0.038(3) Uani d 0.0724(9) A 2
Mn Mn2B 0.5604(5) 0.7006(5) 0.7338(5) 0.0350(13) Uani d 0.0724(9) A 2
O O4B 0.4731(17) 0.6419(17) 0.5750(13) 0.033(3) Uani d 0.0724(9) A 2
N N2B 0.362(2) 0.683(3) 0.538(2) 0.030(3) Uani d 0.0724(9) A 2
O O5B 0.4275(17) 0.7945(18) 0.7235(16) 0.035(3) Uani d 0.0724(9) A 2
C C8B 0.3431(19) 0.754(2) 0.6197(19) 0.032(3) Uani d 0.0724(9) A 2
C C9B 0.225(2) 0.797(3) 0.588(3) 0.035(3) Uani d 0.0724(9) A 2
C C10B 0.218(3) 0.887(4) 0.674(3) 0.043(3) Uani d 0.0724(9) A 2
H H10B 0.288680 0.919778 0.740071 0.051 Uiso calc 0.0724(9) A 2
C C11B 0.111(4) 0.926(4) 0.664(4) 0.049(4) Uani d 0.0724(9) A 2
H H11B 0.101534 0.974617 0.728600 0.059 Uiso calc 0.0724(9) A 2
C C12B 0.016(4) 0.895(4) 0.556(4) 0.047(4) Uani d 0.0724(9) A 2
H H12B -0.053806 0.934502 0.543132 0.056 Uiso calc 0.0724(9) A 2
C C13B 0.020(3) 0.808(4) 0.469(4) 0.040(4) Uani d 0.0724(9) A 2
H H13B -0.048873 0.782822 0.398704 0.048 Uiso calc 0.0724(9) A 2
C C14B 0.127(3) 0.758(3) 0.484(2) 0.035(3) Uani d 0.0724(9) A 2
O O6B 0.129(2) 0.677(2) 0.3929(19) 0.037(3) Uani d 0.0724(9) A 2
O O7B 0.490(3) 0.696(3) 0.318(3) 0.051(4) Uani d 0.0724(9) A 2
O O8B 0.300(2) 0.709(2) 0.276(2) 0.047(4) Uani d 0.0724(9) A 2
C C15B 0.390(3) 0.696(3) 0.241(3) 0.047(3) Uani d 0.0724(9) A 2
C C16B 0.382(3) 0.7623(18) 0.1506(19) 0.051(3) Uani d 0.0724(9) A 2
C C17B 0.470(3) 0.780(2) 0.108(2) 0.054(3) Uani d 0.0724(9) A 2
H H17B 0.543708 0.748879 0.135972 0.065 Uiso calc 0.0724(9) A 2
C C18B 0.452(3) 0.842(3) 0.025(3) 0.060(3) Uani d 0.0724(9) A 2
H H18B 0.513237 0.853317 -0.003499 0.071 Uiso calc 0.0724(9) A 2
C C19B 0.345(3) 0.887(2) -0.016(3) 0.065(4) Uani d 0.0724(9) A 2
H H19B 0.331301 0.929325 -0.072229 0.078 Uiso calc 0.0724(9) A 2
C C20B 0.257(2) 0.8705(18) 0.025(2) 0.070(3) Uani d 0.0724(9) A 2
Cl Cl1B 0.115(2) 0.9218(18) -0.018(3) 0.0925(5) Uani d 0.0724(9) A 2
C C21B 0.275(3) 0.8083(19) 0.108(2) 0.056(4) Uani d 0.0724(9) A 2
H H21B 0.213524 0.797456 0.135697 0.067 Uiso calc 0.0724(9) A 2
O O9 0.5419(5) 0.8294(3) 0.5924(3) 0.0481(10) Uani d 0.799(3) A 1
C C22 0.6216(4) 0.9054(4) 0.6379(4) 0.0489(10) Uani d 0.799(3) A 1
H H22 0.653529 0.928859 0.720848 0.059 Uiso calc 0.799(3) A 1
N N3 0.6678(6) 0.9585(6) 0.5808(6) 0.0517(10) Uani d 0.799(3) A 1
C C23 0.6266(5) 0.9227(5) 0.4543(5) 0.0600(12) Uani d 0.799(3) A 1
H H23A 0.561726 0.861942 0.424876 0.090 Uiso calc 0.799(3) A 1
H H23B 0.693378 0.896688 0.432353 0.090 Uiso calc 0.799(3) A 1
H H23C 0.596737 0.985511 0.420197 0.090 Uiso calc 0.799(3) A 1
C C24 0.7588(6) 1.0515(5) 0.6389(6) 0.0757(15) Uani d 0.799(3) A 1
H H24A 0.821658 1.042275 0.606856 0.113 Uiso calc 0.799(3) A 1
H H24B 0.793968 1.055163 0.722846 0.113 Uiso calc 0.799(3) A 1
H H24C 0.722857 1.120618 0.626793 0.113 Uiso calc 0.799(3) A 1
O O9B 0.660(3) 0.834(2) 0.700(2) 0.049(4) Uani d 0.0724(9) A 2
C C22B 0.632(5) 0.861(4) 0.609(3) 0.052(3) Uani d 0.0724(9) A 2
H H22B 0.571330 0.812729 0.542712 0.062 Uiso calc 0.0724(9) A 2
N N3B 0.677(6) 0.951(7) 0.590(5) 0.058(3) Uani d 0.0724(9) A 2
C C23B 0.796(4) 1.006(5) 0.676(4) 0.064(4) Uani d 0.0724(9) A 2
H H23D 0.818178 0.975947 0.745556 0.097 Uiso calc 0.0724(9) A 2
H H23E 0.791073 1.086409 0.698493 0.097 Uiso calc 0.0724(9) A 2
H H23F 0.856079 0.992314 0.641292 0.097 Uiso calc 0.0724(9) A 2
C C24B 0.642(6) 0.973(5) 0.477(4) 0.060(3) Uani d 0.0724(9) A 2
H H24D 0.588667 0.910268 0.418078 0.089 Uiso calc 0.0724(9) A 2
H H24E 0.713852 0.984754 0.459956 0.089 Uiso calc 0.0724(9) A 2
H H24F 0.600370 1.040785 0.476374 0.089 Uiso calc 0.0724(9) A 2
O O9C 0.548(4) 0.856(3) 0.622(2) 0.047(3) Uani d 0.129(3) B 3
C C22C 0.565(2) 0.8569(19) 0.534(2) 0.052(3) Uani d 0.129(3) B 3
H H22C 0.528704 0.794608 0.469842 0.063 Uiso calc 0.129(3) B 3
N N3C 0.629(3) 0.9370(19) 0.518(3) 0.055(3) Uani d 0.129(3) B 3
C C23C 0.635(3) 0.924(3) 0.401(2) 0.061(4) Uani d 0.129(3) B 3
H H23G 0.631105 0.844936 0.364179 0.091 Uiso calc 0.129(3) B 3
H H23H 0.710969 0.962629 0.409399 0.091 Uiso calc 0.129(3) B 3
H H23I 0.567681 0.956855 0.351625 0.091 Uiso calc 0.129(3) B 3
C C24C 0.682(3) 1.042(2) 0.598(3) 0.063(3) Uani d 0.129(3) B 3
H H24G 0.769182 1.046028 0.621857 0.094 Uiso calc 0.129(3) B 3
H H24H 0.660782 1.049299 0.666440 0.094 Uiso calc 0.129(3) B 3
H H24I 0.651117 1.101618 0.559181 0.094 Uiso calc 0.129(3) B 3
O O10 0.3646(15) 0.5947(13) 0.7207(11) 0.050(2) Uani d 0.498(3) A 1
C C25 0.3844(9) 0.5822(9) 0.8165(9) 0.0508(17) Uani d 0.498(3) A 1
H H25 0.444775 0.633788 0.878917 0.061 Uiso calc 0.498(3) A 1
N N4 0.3337(8) 0.5069(8) 0.8461(7) 0.0573(16) Uani d 0.498(3) A 1
C C26 0.2464(14) 0.4197(11) 0.7651(10) 0.061(2) Uani d 0.498(3) A 1
H H26A 0.239360 0.419362 0.685592 0.074 Uiso calc 0.498(3) A 1
H H26B 0.168689 0.431241 0.771828 0.074 Uiso calc 0.498(3) A 1
H H26C 0.270784 0.348077 0.781915 0.074 Uiso calc 0.498(3) A 1
C C27 0.3757(10) 0.4926(8) 0.9663(7) 0.078(2) Uani d 0.498(3) A 1
H H27A 0.307397 0.490705 0.990550 0.118 Uiso calc 0.498(3) A 1
H H27B 0.435119 0.555054 1.019088 0.118 Uiso calc 0.498(3) A 1
H H27C 0.412480 0.422581 0.969352 0.118 Uiso calc 0.498(3) A 1
O O10B 0.430(3) 0.565(3) 0.746(3) 0.052(3) Uani d 0.0724(9) A 2
C C25B 0.403(3) 0.574(4) 0.829(3) 0.054(3) Uani d 0.0724(9) A 2
H H25B 0.425482 0.645023 0.882924 0.064 Uiso calc 0.0724(9) A 2
N N4B 0.346(3) 0.500(4) 0.855(3) 0.061(3) Uani d 0.0724(9) A 2
C C26B 0.304(6) 0.389(4) 0.786(4) 0.060(4) Uani d 0.0724(9) A 2
H H26D 0.268902 0.389297 0.702961 0.072 Uiso calc 0.0724(9) A 2
H H26E 0.243759 0.357363 0.808227 0.072 Uiso calc 0.0724(9) A 2
H H26F 0.371986 0.343190 0.798921 0.072 Uiso calc 0.0724(9) A 2
C C27B 0.320(6) 0.525(5) 0.961(4) 0.064(4) Uani d 0.0724(9) A 2
H H27D 0.376487 0.586970 1.018656 0.096 Uiso calc 0.0724(9) A 2
H H27E 0.327125 0.459207 0.992693 0.096 Uiso calc 0.0724(9) A 2
H H27F 0.237628 0.546113 0.941661 0.096 Uiso calc 0.0724(9) A 2
O O10C 0.3646(16) 0.5782(15) 0.7088(13) 0.044(2) Uani d 0.430(3) C 3
C C25C 0.3444(9) 0.5894(10) 0.7974(11) 0.055(2) Uani d 0.430(3) C 3
H H25C 0.372376 0.658121 0.854651 0.066 Uiso calc 0.430(3) C 3
N N4C 0.2856(7) 0.5110(8) 0.8186(8) 0.0576(18) Uani d 0.430(3) C 3
C C26C 0.2425(17) 0.4073(12) 0.7344(10) 0.057(2) Uani d 0.430(3) C 3
H H26G 0.211898 0.420372 0.655676 0.068 Uiso calc 0.430(3) C 3
H H26H 0.177617 0.370439 0.747059 0.068 Uiso calc 0.430(3) C 3
H H26I 0.308084 0.359783 0.742299 0.068 Uiso calc 0.430(3) C 3
C C27C 0.2624(11) 0.5265(10) 0.9256(8) 0.078(2) Uani d 0.430(3) C 3
H H27G 0.176493 0.531502 0.907383 0.117 Uiso calc 0.430(3) C 3
H H27H 0.308219 0.595349 0.981014 0.117 Uiso calc 0.430(3) C 3
H H27I 0.287025 0.463077 0.960265 0.117 Uiso calc 0.430(3) C 3
O O11 0.7624(12) 0.6718(11) 0.5247(13) 0.070(2) Uani d 0.516(5) A 1
C C28 0.8618(9) 0.6462(9) 0.5798(8) 0.081(2) Uani d 0.516(5) A 1
H H28 0.888305 0.581081 0.544658 0.098 Uiso calc 0.516(5) A 1
N N5 0.9360(7) 0.7053(7) 0.6879(6) 0.0660(17) Uani d 0.516(5) A 1
C C29 0.9012(9) 0.7930(8) 0.7480(8) 0.085(2) Uani d 0.516(5) A 1
H H29A 0.962890 0.818732 0.826930 0.102 Uiso calc 0.516(5) A 1
H H29B 0.825322 0.770472 0.753081 0.102 Uiso calc 0.516(5) A 1
H H29C 0.889915 0.853440 0.707767 0.102 Uiso calc 0.516(5) A 1
C C30 1.0409(11) 0.7016(12) 0.7730(12) 0.111(3) Uani d 0.516(5) A 1
H H30A 1.049979 0.759235 0.843300 0.133 Uiso calc 0.516(5) A 1
H H30B 1.106599 0.714629 0.747737 0.133 Uiso calc 0.516(5) A 1
H H30C 1.043252 0.628128 0.790383 0.133 Uiso calc 0.516(5) A 1
O O11B 0.7653(12) 0.6424(12) 0.5394(12) 0.071(3) Uani d 0.484(5) A 2
C C28B 0.8447(8) 0.6931(9) 0.6316(8) 0.0738(19) Uani d 0.484(5) A 2
H H28B 0.833496 0.757837 0.681652 0.089 Uiso calc 0.484(5) A 2
N N5B 0.9554(8) 0.6444(9) 0.6556(9) 0.085(2) Uani d 0.484(5) A 2
C C29B 0.9812(11) 0.5603(10) 0.5813(10) 0.101(3) Uani d 0.484(5) A 2
H H29D 0.998150 0.495775 0.615537 0.121 Uiso calc 0.484(5) A 2
H H29E 1.051586 0.585401 0.568425 0.121 Uiso calc 0.484(5) A 2
H H29F 0.912325 0.539235 0.506523 0.121 Uiso calc 0.484(5) A 2
C C30B 1.0546(10) 0.6572(10) 0.7364(10) 0.083(2) Uani d 0.484(5) A 2
H H30D 1.109659 0.611626 0.709900 0.100 Uiso calc 0.484(5) A 2
H H30E 1.046275 0.634324 0.802484 0.100 Uiso calc 0.484(5) A 2
H H30F 1.086556 0.735893 0.760885 0.100 Uiso calc 0.484(5) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Na1 O11 . . 98.5(3) ?
O11B Na1 O7B . . 103.5(8) ?
O11B Na1 O4B . . 104.1(7) ?
O7B Na1 O4B . . 95.0(10) ?
O7 Na1 O1 . . 84.47(9) ?
O11 Na1 O1 . . 143.6(5) ?
O7 Na1 O1B . 2_666 82.6(5) ?
O11 Na1 O1B . 2_666 169.1(6) ?
O1 Na1 O1B . 2_666 25.5(4) ?
O7 Na1 O4 . 2_666 100.06(9) ?
O11 Na1 O4 . 2_666 148.2(4) ?
O1 Na1 O4 . 2_666 64.14(7) ?
O7 Na1 O4 . . 134.56(10) ?
O11 Na1 O4 . . 90.7(4) ?
O1 Na1 O4 . . 63.73(7) ?
O4 Na1 O4 2_666 . 94.37(7) ?
O11B Na1 O1B . . 73.7(6) ?
O7B Na1 O1B . . 157.2(10) ?
O4B Na1 O1B . . 64.6(6) ?
O1B Na1 O1B 2_666 . 94.6(5) ?
O7 Na1 O10B . 2_666 68.1(8) ?
O11 Na1 O10B . 2_666 104.5(9) ?
O1 Na1 O10B . 2_666 110.1(8) ?
O4 Na1 O10B 2_666 2_666 60.0(7) ?
O4 Na1 O10B . 2_666 151.2(7) ?
O7 Na1 O1 . 2_666 159.24(10) ?
O11 Na1 O1 . 2_666 93.7(3) ?
O1 Na1 O1 . 2_666 95.56(7) ?
O4 Na1 O1 2_666 2_666 61.99(7) ?
O4 Na1 O1 . 2_666 61.49(7) ?
O6 Mn1 O1 2_666 . 166.65(9) ?
O6 Mn1 O2 2_666 . 97.56(9) ?
O1 Mn1 O2 . . 81.08(8) ?
O6 Mn1 N2 2_666 2_666 88.87(10) ?
O1 Mn1 N2 . 2_666 87.74(10) ?
O2 Mn1 N2 . 2_666 157.65(14) ?
O6 Mn1 O8 2_666 . 93.89(9) ?
O1 Mn1 O8 . . 99.46(9) ?
O2 Mn1 O8 . . 95.44(9) ?
N2 Mn1 O8 2_666 . 105.50(15) ?
O6 Mn1 Na1 2_666 . 146.74(7) ?
O1 Mn1 Na1 . . 38.59(7) ?
O2 Mn1 Na1 . . 115.38(6) ?
N2 Mn1 Na1 2_666 . 62.51(10) ?
O8 Mn1 Na1 . . 79.18(7) ?
N1 O1 Mn1 . . 114.10(16) ?
N1 O1 Na1 . . 122.13(17) ?
Mn1 O1 Na1 . . 112.69(9) ?
N1 O1 Na1 . 2_666 104.77(17) ?
Mn1 O1 Na1 . 2_666 114.52(10) ?
Na1 O1 Na1 . 2_666 84.44(7) ?
C1 N1 O1 . . 113.2(2) ?
C1 N1 Mn2 . . 130.7(2) ?
O1 N1 Mn2 . . 115.42(18) ?
C1 O2 Mn1 . . 111.39(18) ?
N1 C1 O2 . . 119.4(3) ?
N1 C1 C2 . . 120.4(3) ?
O2 C1 C2 . . 120.2(3) ?
C3 C2 C7 . . 119.0(3) ?
C3 C2 C1 . . 117.8(3) ?
C7 C2 C1 . . 123.1(3) ?
C4 C3 C2 . . 122.1(3) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C3 C4 C5 . . 118.8(3) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C4 C5 C6 . . 120.5(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C7 . . 121.5(3) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
O3 C7 C6 . . 117.7(3) ?
O3 C7 C2 . . 124.3(3) ?
C6 C7 C2 . . 118.0(3) ?
C7 O3 Mn2 . . 130.2(2) ?
O3 Mn2 O4 . . 177.31(10) ?
O3 Mn2 O5 . . 99.21(9) ?
O4 Mn2 O5 . . 81.99(8) ?
O3 Mn2 N1 . . 90.03(10) ?
O4 Mn2 N1 . . 88.64(9) ?
O5 Mn2 N1 . . 170.20(10) ?
O3 Mn2 O9 . . 94.22(15) ?
O4 Mn2 O9 . . 88.08(15) ?
O5 Mn2 O9 . . 94.23(13) ?
N1 Mn2 O9 . . 88.30(14) ?
O3 Mn2 O10 . . 90.2(4) ?
O4 Mn2 O10 . . 87.3(4) ?
O5 Mn2 O10 . . 90.4(4) ?
N1 Mn2 O10 . . 86.3(4) ?
O9 Mn2 O10 . . 173.0(4) ?
O3 Mn2 Na1 . 2_666 135.89(7) ?
O4 Mn2 Na1 . 2_666 41.44(7) ?
O5 Mn2 Na1 . 2_666 105.92(6) ?
N1 Mn2 Na1 . 2_666 64.73(8) ?
O9 Mn2 Na1 . 2_666 118.86(11) ?
O10 Mn2 Na1 . 2_666 54.6(4) ?
N2 O4 Mn2 . . 113.37(16) ?
N2 O4 Na1 . 2_666 109.1(2) ?
Mn2 O4 Na1 . 2_666 108.25(10) ?
N2 O4 Na1 . . 117.9(2) ?
Mn2 O4 Na1 . . 118.03(9) ?
Na1 O4 Na1 2_666 . 85.62(7) ?
C8 N2 O4 . . 113.7(2) ?
C8 N2 Mn1 . 2_666 129.8(2) ?
O4 N2 Mn1 . 2_666 116.43(18) ?
C8 O5 Mn2 . . 111.17(17) ?
N2 C8 O5 . . 119.5(2) ?
N2 C8 C9 . . 120.0(3) ?
O5 C8 C9 . . 120.4(2) ?
C14 C9 C10 . . 119.4(3) ?
C14 C9 C8 . . 122.6(3) ?
C10 C9 C8 . . 118.0(3) ?
C11 C10 C9 . . 121.4(3) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 119.1(3) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C13 C12 C11 . . 120.7(3) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 120.6(3) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
O6 C14 C9 . . 124.0(3) ?
O6 C14 C13 . . 117.1(3) ?
C9 C14 C13 . . 118.9(3) ?
C14 O6 Mn1 . 2_666 127.7(2) ?
C15 O7 Na1 . . 136.2(2) ?
C15 O8 Mn1 . . 128.5(2) ?
O7 C15 O8 . . 126.6(3) ?
O7 C15 C16 . . 118.6(3) ?
O8 C15 C16 . . 114.8(3) ?
C21 C16 C17 . . 119.2(3) ?
C21 C16 C15 . . 120.3(3) ?
C17 C16 C15 . . 120.4(4) ?
C18 C17 C16 . . 120.0(4) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C19 C18 C17 . . 120.6(4) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 119.1(4) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C19 C20 C21 . . 121.5(4) ?
C19 C20 Cl1 . . 118.8(3) ?
C21 C20 Cl1 . . 119.6(3) ?
C16 C21 C20 . . 119.7(4) ?
C16 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
O6B Mn1B O1B 2_666 . 157.3(13) ?
O6B Mn1B O2B 2_666 . 97.0(9) ?
O1B Mn1B O2B . . 82.3(7) ?
O6B Mn1B Na1 2_666 . 123.3(8) ?
O1B Mn1B Na1 . . 37.8(7) ?
O2B Mn1B Na1 . . 106.4(6) ?
N2B Mn1B Na1 2_666 . 62.9(11) ?
O8B Mn1B Na1 2_666 . 133.0(8) ?
Na1 Mn1B Na1 2_666 . 54.83(9) ?
N1B O1B Mn1B . . 114.0(12) ?
N1B O1B Na1 . . 116(3) ?
Mn1B O1B Na1 . . 115.3(10) ?
Na1 O1B Na1 2_666 . 85.4(5) ?
C1B N1B O1B . . 112.7(14) ?
C1B N1B Mn2B . . 129.9(15) ?
O1B N1B Mn2B . . 117.2(12) ?
C1B O2B Mn1B . . 107.6(13) ?
N1B C1B O2B . . 122.6(16) ?
N1B C1B C2B . . 120.6(17) ?
O2B C1B C2B . . 116.7(16) ?
C3B C2B C7B . . 119.3(18) ?
C3B C2B C1B . . 116(2) ?
C7B C2B C1B . . 124(2) ?
C4B C3B C2B . . 120(2) ?
C4B C3B H3B . . 119.9 ?
C2B C3B H3B . . 119.9 ?
C3B C4B C5B . . 121(2) ?
C3B C4B H4B . . 119.7 ?
C5B C4B H4B . . 119.7 ?
C4B C5B C6B . . 120(2) ?
C4B C5B H5B . . 119.9 ?
C6B C5B H5B . . 119.9 ?
C5B C6B C7B . . 119(2) ?
C5B C6B H6B . . 120.4 ?
C7B C6B H6B . . 120.4 ?
O3B C7B C6B . . 119(2) ?
O3B C7B C2B . . 122(2) ?
C6B C7B C2B . . 119.1(19) ?
C7B O3B Mn2B . . 130.8(17) ?
O4B Mn2B O3B . . 175.4(11) ?
O4B Mn2B O5B . . 84.3(7) ?
O3B Mn2B O5B . . 97.7(8) ?
O4B Mn2B N1B . . 88.4(8) ?
O3B Mn2B N1B . . 89.1(9) ?
O5B Mn2B N1B . . 170.3(15) ?
O4B Mn2B O9B . . 92.2(11) ?
O3B Mn2B O9B . . 91.9(11) ?
O5B Mn2B O9B . . 89.5(12) ?
N1B Mn2B O9B . . 97(2) ?
O4B Mn2B O10B . . 80.9(12) ?
O3B Mn2B O10B . . 95.2(12) ?
O5B Mn2B O10B . . 84.4(13) ?
N1B Mn2B O10B . . 88(2) ?
O9B Mn2B O10B . . 171.2(12) ?
N2B O4B Mn2B . . 111.7(13) ?
N2B O4B Na1 . . 121.3(16) ?
Mn2B O4B Na1 . . 122.1(9) ?
Na1 O4B Na1 . 2_666 83.3(5) ?
C8B N2B O4B . . 113.9(17) ?
C8B O5B Mn2B . . 106.1(12) ?
N2B C8B O5B . . 122.5(17) ?
N2B C8B C9B . . 116.9(17) ?
O5B C8B C9B . . 120.3(17) ?
C14B C9B C10B . . 120.7(19) ?
C14B C9B C8B . . 126(2) ?
C10B C9B C8B . . 113(2) ?
C11B C10B C9B . . 120(2) ?
C11B C10B H10B . . 120.0 ?
C9B C10B H10B . . 120.0 ?
C10B C11B C12B . . 119(2) ?
C10B C11B H11B . . 120.5 ?
C12B C11B H11B . . 120.5 ?
C13B C12B C11B . . 121(2) ?
C13B C12B H12B . . 119.6 ?
C11B C12B H12B . . 119.6 ?
C12B C13B C14B . . 120(2) ?
C12B C13B H13B . . 120.1 ?
C14B C13B H13B . . 120.1 ?
O6B C14B C9B . . 125(2) ?
O6B C14B C13B . . 117(2) ?
C9B C14B C13B . . 118.1(19) ?
C15B O7B Na1 . . 133(2) ?
O7B C15B O8B . . 116(3) ?
O7B C15B C16B . . 118(2) ?
O8B C15B C16B . . 112(2) ?
C21B C16B C17B . . 117.9(19) ?
C21B C16B C15B . . 115(2) ?
C17B C16B C15B . . 127(2) ?
C16B C17B C18B . . 122(2) ?
C16B C17B H17B . . 119.2 ?
C18B C17B H17B . . 119.2 ?
C19B C18B C17B . . 119(2) ?
C19B C18B H18B . . 120.6 ?
C17B C18B H18B . . 120.6 ?
C20B C19B C18B . . 120(2) ?
C20B C19B H19B . . 119.8 ?
C18B C19B H19B . . 119.8 ?
C19B C20B C21B . . 120(2) ?
C19B C20B Cl1B . . 126(2) ?
C21B C20B Cl1B . . 114.1(19) ?
C16B C21B C20B . . 121(2) ?
C16B C21B H21B . . 119.6 ?
C20B C21B H21B . . 119.6 ?
C22 O9 Mn2 . . 132.4(3) ?
O9 C22 N3 . . 125.0(5) ?
O9 C22 H22 . . 117.5 ?
N3 C22 H22 . . 117.5 ?
C22 N3 C24 . . 122.8(6) ?
C22 N3 C23 . . 119.9(6) ?
C24 N3 C23 . . 117.3(5) ?
N3 C23 H23A . . 109.5 ?
N3 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N3 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N3 C24 H24A . . 109.5 ?
N3 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N3 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22B O9B Mn2B . . 126(2) ?
O9B C22B N3B . . 127(3) ?
O9B C22B H22B . . 116.5 ?
N3B C22B H22B . . 116.5 ?
C22B N3B C24B . . 123(4) ?
C22B N3B C23B . . 118(3) ?
C24B N3B C23B . . 115(3) ?
N3B C23B H23D . . 109.5 ?
N3B C23B H23E . . 109.5 ?
H23D C23B H23E . . 109.5 ?
N3B C23B H23F . . 109.5 ?
H23D C23B H23F . . 109.5 ?
H23E C23B H23F . . 109.5 ?
N3B C24B H24D . . 109.5 ?
N3B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
N3B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
O9C C22C N3C . . 127(2) ?
O9C C22C H22C . . 116.6 ?
N3C C22C H22C . . 116.6 ?
C22C N3C C24C . . 127(2) ?
C22C N3C C23C . . 118(2) ?
C24C N3C C23C . . 114.3(19) ?
N3C C23C H23G . . 109.5 ?
N3C C23C H23H . . 109.5 ?
H23G C23C H23H . . 109.5 ?
N3C C23C H23I . . 109.5 ?
H23G C23C H23I . . 109.5 ?
H23H C23C H23I . . 109.5 ?
N3C C24C H24G . . 109.5 ?
N3C C24C H24H . . 109.5 ?
H24G C24C H24H . . 109.5 ?
N3C C24C H24I . . 109.5 ?
H24G C24C H24I . . 109.5 ?
H24H C24C H24I . . 109.5 ?
C25 O10 Mn2 . . 129.0(12) ?
C25 O10 Na1 . 2_666 118.5(11) ?
Mn2 O10 Na1 . 2_666 85.8(4) ?
O10 C25 N4 . . 128.2(11) ?
O10 C25 H25 . . 115.9 ?
N4 C25 H25 . . 115.9 ?
C25 N4 C26 . . 124.1(8) ?
C25 N4 C27 . . 122.8(8) ?
C26 N4 C27 . . 112.4(8) ?
N4 C26 H26A . . 109.5 ?
N4 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N4 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N4 C27 H27A . . 109.5 ?
N4 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
N4 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25B O10B Mn2B . . 122(3) ?
O10B C25B N4B . . 128(3) ?
O10B C25B H25B . . 115.8 ?
N4B C25B H25B . . 115.8 ?
C25B N4B C26B . . 125(2) ?
C25B N4B C27B . . 122(2) ?
C26B N4B C27B . . 113(2) ?
N4B C26B H26D . . 109.5 ?
N4B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
N4B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
N4B C27B H27D . . 109.5 ?
N4B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
N4B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
O10C C25C N4C . . 123.6(13) ?
O10C C25C H25C . . 118.2 ?
N4C C25C H25C . . 118.2 ?
C25C N4C C26C . . 119.4(9) ?
C25C N4C C27C . . 122.6(9) ?
C26C N4C C27C . . 118.0(9) ?
N4C C26C H26G . . 109.5 ?
N4C C26C H26H . . 109.5 ?
H26G C26C H26H . . 109.5 ?
N4C C26C H26I . . 109.5 ?
H26G C26C H26I . . 109.5 ?
H26H C26C H26I . . 109.5 ?
N4C C27C H27G . . 109.5 ?
N4C C27C H27H . . 109.5 ?
H27G C27C H27H . . 109.5 ?
N4C C27C H27I . . 109.5 ?
H27G C27C H27I . . 109.5 ?
H27H C27C H27I . . 109.5 ?
C28 O11 Na1 . . 131.9(9) ?
O11 C28 N5 . . 124.1(14) ?
O11 C28 H28 . . 117.9 ?
N5 C28 H28 . . 117.9 ?
C30 N5 C29 . . 96.8(8) ?
C30 N5 C28 . . 141.0(10) ?
C29 N5 C28 . . 121.7(9) ?
N5 C29 H29A . . 109.5 ?
C30 C29 H29A . . 68.1 ?
N5 C29 H29B . . 109.5 ?
C30 C29 H29B . . 124.3 ?
H29A C29 H29B . . 109.5 ?
N5 C29 H29C . . 109.5 ?
C30 C29 H29C . . 124.1 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
N5 C30 H30A . . 109.5 ?
C29 C30 H30A . . 67.7 ?
N5 C30 H30B . . 109.5 ?
C29 C30 H30B . . 122.9 ?
H30A C30 H30B . . 109.5 ?
N5 C30 H30C . . 109.5 ?
C29 C30 H30C . . 125.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28B O11B Na1 . . 148.6(14) ?
O11B C28B N5B . . 112.8(13) ?
O11B C28B H28B . . 123.6 ?
N5B C28B H28B . . 123.6 ?
C30B N5B C29B . . 96.1(9) ?
C30B N5B C28B . . 137.8(11) ?
C29B N5B C28B . . 126.2(10) ?
N5B C29B H29D . . 109.5 ?
C30B C29B H29D . . 89.2 ?
N5B C29B H29E . . 109.5 ?
C30B C29B H29E . . 86.1 ?
H29D C29B H29E . . 109.5 ?
N5B C29B H29F . . 109.5 ?
C30B C29B H29F . . 148.8 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
N5B C30B H30D . . 109.5 ?
C29B C30B H30D . . 65.3 ?
N5B C30B H30E . . 109.5 ?
C29B C30B H30E . . 119.3 ?
H30D C30B H30E . . 109.5 ?
N5B C30B H30F . . 109.5 ?
C29B C30B H30F . . 129.9 ?
H30D C30B H30F . . 109.5 ?
H30E C30B H30F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O11B . 2.272(12) ?
Na1 O7 . 2.347(3) ?
Na1 O11 . 2.357(12) ?
Na1 O7B . 2.38(3) ?
Na1 O4B . 2.430(19) ?
Na1 O1 . 2.431(2) ?
Na1 O1B 2_666 2.46(2) ?
Na1 O4 2_666 2.465(2) ?
Na1 O4 . 2.498(2) ?
Na1 O1B . 2.51(2) ?
Na1 O10B 2_666 2.57(3) ?
Na1 O1 2_666 2.585(2) ?
Mn1 O6 2_666 1.852(2) ?
Mn1 O1 . 1.873(2) ?
Mn1 O2 . 1.960(2) ?
Mn1 N2 2_666 1.974(3) ?
Mn1 O8 . 2.063(2) ?
O1 N1 . 1.389(3) ?
N1 C1 . 1.299(4) ?
N1 Mn2 . 1.973(2) ?
O2 C1 . 1.306(3) ?
C1 C2 . 1.465(4) ?
C2 C3 . 1.400(5) ?
C2 C7 . 1.414(4) ?
C3 C4 . 1.370(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.383(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.384(5) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.392(5) ?
C6 H6 . 0.9500 ?
C7 O3 . 1.328(4) ?
O3 Mn2 . 1.859(2) ?
Mn2 O4 . 1.879(2) ?
Mn2 O5 . 1.955(2) ?
Mn2 O9 . 2.236(4) ?
Mn2 O10 . 2.261(15) ?
O4 N2 . 1.394(3) ?
N2 C8 . 1.305(4) ?
O5 C8 . 1.311(3) ?
C8 C9 . 1.467(4) ?
C9 C14 . 1.401(4) ?
C9 C10 . 1.406(4) ?
C10 C11 . 1.378(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.392(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.385(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.405(4) ?
C13 H13 . 0.9500 ?
C14 O6 . 1.339(4) ?
O7 C15 . 1.232(4) ?
O8 C15 . 1.274(4) ?
C15 C16 . 1.518(4) ?
C16 C21 . 1.380(5) ?
C16 C17 . 1.394(6) ?
C17 C18 . 1.389(6) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.376(7) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.367(6) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.390(5) ?
C20 Cl1 . 1.739(4) ?
C21 H21 . 0.9500 ?
Mn1B O6B 2_666 1.85(3) ?
Mn1B O1B . 1.852(15) ?
Mn1B O2B . 1.988(16) ?
Mn1B N2B 2_666 2.04(2) ?
Mn1B O8B 2_666 2.13(3) ?
O1B N1B . 1.378(18) ?
N1B C1B . 1.290(18) ?
N1B Mn2B . 1.981(15) ?
O2B C1B . 1.299(17) ?
C1B C2B . 1.472(17) ?
C2B C3B . 1.394(19) ?
C2B C7B . 1.395(18) ?
C3B C4B . 1.35(2) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.37(2) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.38(2) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.393(19) ?
C6B H6B . 0.9500 ?
C7B O3B . 1.342(18) ?
O3B Mn2B . 1.867(15) ?
Mn2B O4B . 1.860(15) ?
Mn2B O5B . 1.971(15) ?
Mn2B O9B . 2.233(18) ?
Mn2B O10B . 2.35(3) ?
O4B N2B . 1.388(18) ?
N2B C8B . 1.291(18) ?
O5B C8B . 1.314(18) ?
C8B C9B . 1.470(17) ?
C9B C14B . 1.388(18) ?
C9B C10B . 1.402(19) ?
C10B C11B . 1.36(2) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.39(2) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.38(2) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.409(19) ?
C13B H13B . 0.9500 ?
C14B O6B . 1.351(18) ?
O7B C15B . 1.241(19) ?
O8B C15B . 1.307(19) ?
C15B C16B . 1.525(18) ?
C16B C21B . 1.381(18) ?
C16B C17B . 1.392(19) ?
C17B C18B . 1.395(19) ?
C17B H17B . 0.9500 ?
C18B C19B . 1.38(2) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.367(19) ?
C19B H19B . 0.9500 ?
C20B C21B . 1.392(19) ?
C20B Cl1B . 1.760(18) ?
C21B H21B . 0.9500 ?
O9 C22 . 1.211(6) ?
C22 N3 . 1.329(6) ?
C22 H22 . 0.9500 ?
N3 C24 . 1.437(7) ?
N3 C23 . 1.453(8) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
O9B C22B . 1.20(2) ?
C22B N3B . 1.34(2) ?
C22B H22B . 0.9500 ?
N3B C24B . 1.43(2) ?
N3B C23B . 1.48(2) ?
C23B H23D . 0.9800 ?
C23B H23E . 0.9800 ?
C23B H23F . 0.9800 ?
C24B H24D . 0.9800 ?
C24B H24E . 0.9800 ?
C24B H24F . 0.9800 ?
O9C C22C . 1.208(18) ?
C22C N3C . 1.348(17) ?
C22C H22C . 0.9500 ?
N3C C24C . 1.419(19) ?
N3C C23C . 1.49(2) ?
C23C H23G . 0.9800 ?
C23C H23H . 0.9800 ?
C23C H23I . 0.9800 ?
C24C H24G . 0.9800 ?
C24C H24H . 0.9800 ?
C24C H24I . 0.9800 ?
O10 C25 . 1.196(10) ?
C25 N4 . 1.301(9) ?
C25 H25 . 0.9500 ?
N4 C26 . 1.417(11) ?
N4 C27 . 1.472(9) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
O10B C25B . 1.197(18) ?
C25B N4B . 1.305(17) ?
C25B H25B . 0.9500 ?
N4B C26B . 1.426(18) ?
N4B C27B . 1.461(17) ?
C26B H26D . 0.9800 ?
C26B H26E . 0.9800 ?
C26B H26F . 0.9800 ?
C27B H27D . 0.9800 ?
C27B H27E . 0.9800 ?
C27B H27F . 0.9800 ?
O10C C25C . 1.214(12) ?
C25C N4C . 1.324(10) ?
C25C H25C . 0.9500 ?
N4C C26C . 1.422(11) ?
N4C C27C . 1.456(10) ?
C26C H26G . 0.9800 ?
C26C H26H . 0.9800 ?
C26C H26I . 0.9800 ?
C27C H27G . 0.9800 ?
C27C H27H . 0.9800 ?
C27C H27I . 0.9800 ?
O11 C28 . 1.230(14) ?
C28 N5 . 1.359(10) ?
C28 H28 . 0.9500 ?
N5 C30 . 1.335(11) ?
N5 C29 . 1.347(11) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
O11B C28B . 1.229(13) ?
C28B N5B . 1.427(12) ?
C28B H28B . 0.9500 ?
N5B C30B . 1.234(11) ?
N5B C29B . 1.362(12) ?
C29B H29D . 0.9800 ?
C29B H29E . 0.9800 ?
C29B H29F . 0.9800 ?
C30B H30D . 0.9800 ?
C30B H30E . 0.9800 ?
C30B H30F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C26 H26A O11 2_666 0.98 2.65 3.56(2) 154.9 yes
C29 H29A Cl1 1_656 0.98 2.78 3.702(10) 156.3 yes
C30 H30A Cl1 1_656 0.98 2.79 3.699(14) 153.9 yes
C30 H30C O6 . 0.98 2.54 3.125(16) 118.5 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 Mn1 O1 N1 2_666 . . . -93.3(4) ?
O2 Mn1 O1 N1 . . . . -8.2(2) ?
N2 Mn1 O1 N1 2_666 . . . -168.8(2) ?
O8 Mn1 O1 N1 . . . . 85.9(2) ?
Na1 Mn1 O1 N1 . . . . 144.9(2) ?
O6 Mn1 O1 Na1 2_666 . . . 121.7(4) ?
O2 Mn1 O1 Na1 . . . . -153.16(11) ?
N2 Mn1 O1 Na1 2_666 . . . 46.26(16) ?
O8 Mn1 O1 Na1 . . . . -59.08(11) ?
O6 Mn1 O1 Na1 2_666 . . 2_666 27.4(4) ?
O2 Mn1 O1 Na1 . . . 2_666 112.53(11) ?
N2 Mn1 O1 Na1 2_666 . . 2_666 -48.05(16) ?
O8 Mn1 O1 Na1 . . . 2_666 -153.39(10) ?
Na1 Mn1 O1 Na1 . . . 2_666 -94.32(11) ?
Mn1 O1 N1 C1 . . . . 8.2(3) ?
Na1 O1 N1 C1 . . . . 149.4(2) ?
Na1 O1 N1 C1 2_666 . . . -117.9(2) ?
Mn1 O1 N1 Mn2 . . . . 179.54(12) ?
Na1 O1 N1 Mn2 . . . . -39.2(3) ?
Na1 O1 N1 Mn2 2_666 . . . 53.5(2) ?
O1 N1 C1 O2 . . . . -2.0(4) ?
Mn2 N1 C1 O2 . . . . -171.8(2) ?
O1 N1 C1 C2 . . . . 178.0(3) ?
Mn2 N1 C1 C2 . . . . 8.2(5) ?
Mn1 O2 C1 N1 . . . . -4.7(3) ?
Mn1 O2 C1 C2 . . . . 175.3(2) ?
N1 C1 C2 C3 . . . . 179.8(3) ?
O2 C1 C2 C3 . . . . -0.2(4) ?
N1 C1 C2 C7 . . . . 0.3(5) ?
O2 C1 C2 C7 . . . . -179.7(3) ?
C7 C2 C3 C4 . . . . 0.4(5) ?
C1 C2 C3 C4 . . . . -179.1(3) ?
C2 C3 C4 C5 . . . . 0.5(6) ?
C3 C4 C5 C6 . . . . -1.3(7) ?
C4 C5 C6 C7 . . . . 1.1(7) ?
C5 C6 C7 O3 . . . . 179.7(4) ?
C5 C6 C7 C2 . . . . -0.2(6) ?
C3 C2 C7 O3 . . . . 179.6(3) ?
C1 C2 C7 O3 . . . . -0.9(5) ?
C3 C2 C7 C6 . . . . -0.6(5) ?
C1 C2 C7 C6 . . . . 178.9(3) ?
C6 C7 O3 Mn2 . . . . 172.7(3) ?
C2 C7 O3 Mn2 . . . . -7.5(5) ?
C7 O3 Mn2 O5 . . . . -165.5(3) ?
C7 O3 Mn2 N1 . . . . 11.2(3) ?
C7 O3 Mn2 O9 . . . . 99.5(3) ?
C7 O3 Mn2 O10 . . . . -75.1(5) ?
C7 O3 Mn2 Na1 . . . 2_666 -41.0(3) ?
O5 Mn2 O4 N2 . . . . 4.1(3) ?
N1 Mn2 O4 N2 . . . . -173.0(3) ?
O9 Mn2 O4 N2 . . . . 98.6(3) ?
O10 Mn2 O4 N2 . . . . -86.7(4) ?
Na1 Mn2 O4 N2 2_666 . . . -121.2(3) ?
O5 Mn2 O4 Na1 . . . 2_666 125.30(10) ?
N1 Mn2 O4 Na1 . . . 2_666 -51.81(11) ?
O9 Mn2 O4 Na1 . . . 2_666 -140.15(12) ?
O10 Mn2 O4 Na1 . . . 2_666 34.6(4) ?
O5 Mn2 O4 Na1 . . . . -139.85(12) ?
N1 Mn2 O4 Na1 . . . . 43.04(13) ?
O9 Mn2 O4 Na1 . . . . -45.30(14) ?
O10 Mn2 O4 Na1 . . . . 129.4(4) ?
Na1 Mn2 O4 Na1 2_666 . . . 94.85(11) ?
Mn2 O4 N2 C8 . . . . -4.4(4) ?
Na1 O4 N2 C8 2_666 . . . -125.2(3) ?
Na1 O4 N2 C8 . . . . 139.5(3) ?
Mn2 O4 N2 Mn1 . . . 2_666 172.36(18) ?
Na1 O4 N2 Mn1 2_666 . . 2_666 51.6(3) ?
Na1 O4 N2 Mn1 . . . 2_666 -43.7(4) ?
O4 N2 C8 O5 . . . . 1.8(5) ?
Mn1 N2 C8 O5 2_666 . . . -174.4(3) ?
O4 N2 C8 C9 . . . . -177.1(3) ?
Mn1 N2 C8 C9 2_666 . . . 6.6(6) ?
Mn2 O5 C8 N2 . . . . 1.5(4) ?
Mn2 O5 C8 C9 . . . . -179.5(2) ?
N2 C8 C9 C14 . . . . 9.0(5) ?
O5 C8 C9 C14 . . . . -170.0(3) ?
N2 C8 C9 C10 . . . . -172.1(3) ?
O5 C8 C9 C10 . . . . 8.9(4) ?
C14 C9 C10 C11 . . . . 1.0(5) ?
C8 C9 C10 C11 . . . . -177.9(3) ?
C9 C10 C11 C12 . . . . -0.1(5) ?
C10 C11 C12 C13 . . . . -0.1(6) ?
C11 C12 C13 C14 . . . . -0.7(5) ?
C10 C9 C14 O6 . . . . -179.5(3) ?
C8 C9 C14 O6 . . . . -0.6(5) ?
C10 C9 C14 C13 . . . . -1.7(4) ?
C8 C9 C14 C13 . . . . 177.1(3) ?
C12 C13 C14 O6 . . . . 179.5(3) ?
C12 C13 C14 C9 . . . . 1.6(5) ?
C9 C14 O6 Mn1 . . . 2_666 -24.5(4) ?
C13 C14 O6 Mn1 . . . 2_666 157.7(2) ?
Na1 O7 C15 O8 . . . . -30.3(6) ?
Na1 O7 C15 C16 . . . . 147.0(3) ?
Mn1 O8 C15 O7 . . . . 10.4(5) ?
Mn1 O8 C15 C16 . . . . -167.0(2) ?
O7 C15 C16 C21 . . . . -172.1(4) ?
O8 C15 C16 C21 . . . . 5.5(5) ?
O7 C15 C16 C17 . . . . 4.4(6) ?
O8 C15 C16 C17 . . . . -178.1(4) ?
C21 C16 C17 C18 . . . . 0.0(6) ?
C15 C16 C17 C18 . . . . -176.5(4) ?
C16 C17 C18 C19 . . . . 1.4(7) ?
C17 C18 C19 C20 . . . . -1.9(7) ?
C18 C19 C20 C21 . . . . 1.1(7) ?
C18 C19 C20 Cl1 . . . . 177.2(4) ?
C17 C16 C21 C20 . . . . -0.8(6) ?
C15 C16 C21 C20 . . . . 175.7(4) ?
C19 C20 C21 C16 . . . . 0.2(7) ?
Cl1 C20 C21 C16 . . . . -175.8(3) ?
O6B Mn1B O1B N1B 2_666 . . . -97(4) ?
O2B Mn1B O1B N1B . . . . -8(4) ?
N2B Mn1B O1B N1B 2_666 . . . 178(4) ?
O8B Mn1B O1B N1B 2_666 . . . 77(4) ?
Na1 Mn1B O1B N1B 2_666 . . . 126(4) ?
Na1 Mn1B O1B N1B . . . . -138(4) ?
O6B Mn1B O1B Na1 2_666 . . 2_666 136(2) ?
O2B Mn1B O1B Na1 . . . 2_666 -134.1(13) ?
N2B Mn1B O1B Na1 2_666 . . 2_666 52.0(16) ?
O8B Mn1B O1B Na1 2_666 . . 2_666 -49.0(13) ?
Na1 Mn1B O1B Na1 . . . 2_666 96.1(11) ?
O6B Mn1B O1B Na1 2_666 . . . 40(3) ?
O2B Mn1B O1B Na1 . . . . 129.8(13) ?
N2B Mn1B O1B Na1 2_666 . . . -44.1(16) ?
O8B Mn1B O1B Na1 2_666 . . . -145.1(12) ?
Na1 Mn1B O1B Na1 2_666 . . . -96.1(10) ?
Mn1B O1B N1B C1B . . . . 8(7) ?
Na1 O1B N1B C1B 2_666 . . . 136(5) ?
Na1 O1B N1B C1B . . . . -130(4) ?
Mn1B O1B N1B Mn2B . . . . -176(3) ?
Na1 O1B N1B Mn2B 2_666 . . . -48(5) ?
Na1 O1B N1B Mn2B . . . . 47(5) ?
O1B N1B C1B O2B . . . . -2(8) ?
Mn2B N1B C1B O2B . . . . -178(4) ?
O1B N1B C1B C2B . . . . -178(4) ?
Mn2B N1B C1B C2B . . . . 6(9) ?
Mn1B O2B C1B N1B . . . . -4(6) ?
Mn1B O2B C1B C2B . . . . 172(3) ?
N1B C1B C2B C3B . . . . 177(5) ?
O2B C1B C2B C3B . . . . 1(6) ?
N1B C1B C2B C7B . . . . 9(7) ?
O2B C1B C2B C7B . . . . -168(4) ?
C7B C2B C3B C4B . . . . -8(7) ?
C1B C2B C3B C4B . . . . -177(4) ?
C2B C3B C4B C5B . . . . 9(8) ?
C3B C4B C5B C6B . . . . -11(9) ?
C4B C5B C6B C7B . . . . 12(9) ?
C5B C6B C7B O3B . . . . 173(5) ?
C5B C6B C7B C2B . . . . -10(7) ?
C3B C2B C7B O3B . . . . -175(4) ?
C1B C2B C7B O3B . . . . -6(7) ?
C3B C2B C7B C6B . . . . 8(7) ?
C1B C2B C7B C6B . . . . 177(4) ?
C6B C7B O3B Mn2B . . . . 166(3) ?
C2B C7B O3B Mn2B . . . . -11(6) ?
C7B O3B Mn2B O5B . . . . -168(3) ?
C7B O3B Mn2B N1B . . . . 19(4) ?
C7B O3B Mn2B O9B . . . . -79(3) ?
C7B O3B Mn2B O10B . . . . 106(3) ?
C7B O3B Mn2B Na1 . . . 2_666 72(4) ?
O5B Mn2B O4B N2B . . . . -6(3) ?
N1B Mn2B O4B N2B . . . . 168(3) ?
O9B Mn2B O4B N2B . . . . -95(3) ?
O10B Mn2B O4B N2B . . . . 79(3) ?
Na1 Mn2B O4B N2B 2_666 . . . 114(3) ?
O5B Mn2B O4B Na1 . . . . 149.3(15) ?
N1B Mn2B O4B Na1 . . . . -37(2) ?
O9B Mn2B O4B Na1 . . . . 60.0(14) ?
O10B Mn2B O4B Na1 . . . . -125.4(15) ?
Na1 Mn2B O4B Na1 2_666 . . . -90.4(10) ?
O5B Mn2B O4B Na1 . . . 2_666 -120.3(11) ?
N1B Mn2B O4B Na1 . . . 2_666 53(2) ?
O9B Mn2B O4B Na1 . . . 2_666 150.4(10) ?
O10B Mn2B O4B Na1 . . . 2_666 -35.1(11) ?
Mn2B O4B N2B C8B . . . . 1(5) ?
Na1 O4B N2B C8B . . . . -155(3) ?
Na1 O4B N2B C8B 2_666 . . . 113(4) ?
Mn2B O4B N2B Mn1B . . . 2_666 -171.8(18) ?
Na1 O4B N2B Mn1B . . . 2_666 33(4) ?
Na1 O4B N2B Mn1B 2_666 . . 2_666 -60(3) ?
O4B N2B C8B O5B . . . . 10(6) ?
Mn1B N2B C8B O5B 2_666 . . . 180(3) ?
O4B N2B C8B C9B . . . . -177(4) ?
Mn1B N2B C8B C9B 2_666 . . . -6(7) ?
Mn2B O5B C8B N2B . . . . -14(5) ?
Mn2B O5B C8B C9B . . . . 173(3) ?
N2B C8B C9B C14B . . . . 9(7) ?
O5B C8B C9B C14B . . . . -177(4) ?
N2B C8B C9B C10B . . . . -169(4) ?
O5B C8B C9B C10B . . . . 5(6) ?
C14B C9B C10B C11B . . . . 9(8) ?
C8B C9B C10B C11B . . . . -172(5) ?
C9B C10B C11B C12B . . . . -15(9) ?
C10B C11B C12B C13B . . . . 13(10) ?
C11B C12B C13B C14B . . . . -6(9) ?
C10B C9B C14B O6B . . . . 175(4) ?
C8B C9B C14B O6B . . . . -3(8) ?
C10B C9B C14B C13B . . . . -2(8) ?
C8B C9B C14B C13B . . . . 180(4) ?
C12B C13B C14B O6B . . . . -176(5) ?
C12B C13B C14B C9B . . . . 1(8) ?
C9B C14B O6B Mn1B . . . 2_666 -6(7) ?
C13B C14B O6B Mn1B . . . 2_666 171(3) ?
Na1 O7B C15B O8B . . . . 65(5) ?
Na1 O7B C15B C16B . . . . -158(2) ?
Mn1B O8B C15B O7B 2_666 . . . -55(4) ?
Mn1B O8B C15B C16B 2_666 . . . 165.6(15) ?
O7B C15B C16B C21B . . . . -149(3) ?
O8B C15B C16B C21B . . . . -9(3) ?
O7B C15B C16B C17B . . . . 31(3) ?
O8B C15B C16B C17B . . . . 170(3) ?
C21B C16B C17B C18B . . . . 0.0(4) ?
C15B C16B C17B C18B . . . . -179.9(3) ?
C16B C17B C18B C19B . . . . 0.0(7) ?
C17B C18B C19B C20B . . . . 0.0(9) ?
C18B C19B C20B C21B . . . . 0.0(10) ?
C18B C19B C20B Cl1B . . . . -179.8(6) ?
C17B C16B C21B C20B . . . . -0.1(7) ?
C15B C16B C21B C20B . . . . 179.9(5) ?
C19B C20B C21B C16B . . . . 0.1(9) ?
Cl1B C20B C21B C16B . . . . 179.8(5) ?
Mn2 O9 C22 N3 . . . . 176.2(6) ?
O9 C22 N3 C24 . . . . 177.2(7) ?
O9 C22 N3 C23 . . . . -3.0(11) ?
Mn2B O9B C22B N3B . . . . 168(7) ?
O9B C22B N3B C24B . . . . 177(7) ?
O9B C22B N3B C23B . . . . 20(13) ?
O9C C22C N3C C24C . . . . -6(6) ?
O9C C22C N3C C23C . . . . -178(4) ?
Mn2 O10 C25 N4 . . . . -177.7(9) ?
Na1 O10 C25 N4 2_666 . . . -68.3(17) ?
O10 C25 N4 C26 . . . . 3(2) ?
O10 C25 N4 C27 . . . . 172.9(15) ?
Mn2B O10B C25B N4B . . . . -170(3) ?
Na1 O10B C25B N4B 2_666 . . . -4(5) ?
O10B C25B N4B C26B . . . . 0.0(4) ?
O10B C25B N4B C27B . . . . 180.0(4) ?
Na1 O10C C25C N4C 2_666 . . . -40.6(17) ?
O10C C25C N4C C26C . . . . -0.2(4) ?
O10C C25C N4C C27C . . . . -179.9(4) ?
Na1 O11 C28 N5 . . . . -125.3(14) ?
O11 C28 N5 C30 . . . . 175.4(15) ?
O11 C28 N5 C29 . . . . 5.8(15) ?
C28 N5 C29 C30 . . . . 173.4(12) ?
C28 N5 C30 C29 . . . . -171.1(16) ?
Na1 O11B C28B N5B . . . . 137.6(17) ?
O11B C28B N5B C30B . . . . -173.2(14) ?
O11B C28B N5B C29B . . . . 8.4(15) ?
C28B N5B C29B C30B . . . . 178.9(14) ?
C28B N5B C30B C29B . . . . -178.6(17) ?

_cod_database_fobs_code 2243395
