#------------------------------------------------------------------------------
#$Date: 2020-05-01 05:30:24 +0300 (Fri, 01 May 2020) $
#$Revision: 251356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243377.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_2243377
loop_
_publ_author_name
'Van Trieste III, Gerard P.'
'Zeller, Matthias'
'Zaleski, Curtis M.'
_publ_section_title
;
 Synthesis and crystal structure of a pentacopper(II) 12-metallacrown-4:
 cis-diaquatetrakis(dimethylformamide-κO)manganese(II)
 tetrakis(μ₃-N,2-dioxidobenzene-1-carboximidate)pentacopper(II)
 dimethylformamide monosolvate
;
_journal_coeditor_code           YK2128
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              747
_journal_page_last               751
_journal_paper_doi               10.1107/S2056989020005770
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Mn (C3 H7 N O)4 (H2 O)2] [Cu5 (C7 H4 N O3)4], C3 H7 N O'
_chemical_formula_moiety
'C12 H32 Mn N4 O6 2+, C28 H16 Cu5 N4 O12 2-, C3 H7 N O'
_chemical_formula_sum            'C43 H55 Cu5 Mn N9 O19'
_chemical_formula_weight         1374.60
_chemical_name_systematic
;cis-Diaquatetrakis(dimethylformamide-κO)manganese(II)
tetrakis(μ₃-N,2-dioxidobenzene-1-carboximidate)pentacopper(II) dimethylformamide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 95.1476(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0669(9)
_cell_length_b                   14.2943(6)
_cell_length_c                   19.3450(8)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.5773
_cell_measurement_theta_min      2.8382
_cell_volume                     5251.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT(Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015),
SHELXLE Rev859 (Hübschle et al.,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            87027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.658
_diffrn_reflns_theta_min         2.692
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016/2; Krause et al.,  2015)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.438
_refine_diff_density_min         -2.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         28700
_refine_ls_number_restraints     1810
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0648
_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)+(0.0001P)²+29.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                18767
_reflns_number_total             28700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yk2128sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243377
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu Cu1 1.000000 0.000000 0.500000 0.01188(8) Uani d 1 . .
Cu Cu2 0.93260(2) -0.11523(3) 0.62324(2) 0.01279(7) Uani d 0.9010(9) A 1
O O1 0.93764(10) -0.00304(15) 0.57089(11) 0.0129(3) Uani d 0.9010(9) A 1
N N1 0.87242(17) 0.0428(3) 0.5582(3) 0.0111(6) Uani d 0.9010(9) A 1
O O2 0.83769(11) -0.06858(15) 0.63222(11) 0.0139(3) Uani d 0.9010(9) A 1
C C1 0.82431(14) 0.00355(19) 0.59223(14) 0.0116(4) Uani d 0.9010(9) A 1
C C2 0.75232(14) 0.0439(2) 0.58686(15) 0.0119(4) Uani d 0.9010(9) A 1
C C3 0.70219(15) -0.0011(2) 0.62449(15) 0.0154(5) Uani d 0.9010(9) A 1
H H3 0.715606 -0.055972 0.649998 0.019 Uiso calc 0.9010(9) A 1
C C4 0.6337(2) 0.0320(3) 0.6257(2) 0.0175(7) Uani d 0.9010(9) A 1
H H4 0.600872 0.000413 0.651515 0.021 Uiso calc 0.9010(9) A 1
C C5 0.61435(18) 0.1129(3) 0.5881(2) 0.0163(6) Uani d 0.9010(9) A 1
H H5 0.568246 0.137661 0.589364 0.020 Uiso calc 0.9010(9) A 1
C C6 0.66184(15) 0.1572(2) 0.54889(15) 0.0142(4) Uani d 0.9010(9) A 1
H H6 0.647143 0.211457 0.523118 0.017 Uiso calc 0.9010(9) A 1
C C7 0.73162(14) 0.12434(19) 0.54601(14) 0.0121(4) Uani d 0.9010(9) A 1
O O3 0.77261(11) 0.17166(15) 0.50602(11) 0.0136(3) Uani d 0.9010(9) A 1
Cu Cu3 0.86525(2) 0.13811(2) 0.48811(2) 0.01182(7) Uani d 0.9010(9) A 1
O O4 0.96260(10) 0.11912(15) 0.47381(11) 0.0135(3) Uani d 0.9010(9) A 1
N N2 0.98210(16) 0.1601(2) 0.41233(15) 0.0136(6) Uani d 0.9010(9) A 1
O O5 0.87361(11) 0.22739(15) 0.41292(11) 0.0137(3) Uani d 0.9010(9) A 1
C C8 0.93312(14) 0.21663(19) 0.38474(14) 0.0125(4) Uani d 0.9010(9) A 1
C C9 0.94586(16) 0.2689(2) 0.32167(15) 0.0132(4) Uani d 0.9010(9) A 1
C C10 0.89277(17) 0.3304(2) 0.29445(15) 0.0168(5) Uani d 0.9010(9) A 1
H H10 0.850788 0.335727 0.317159 0.020 Uiso calc 0.9010(9) A 1
C C11 0.8998(2) 0.3832(3) 0.2359(2) 0.0210(7) Uani d 0.9010(9) A 1
H H11 0.862623 0.423050 0.217913 0.025 Uiso calc 0.9010(9) A 1
C C12 0.9626(3) 0.3775(4) 0.2031(3) 0.0236(8) Uani d 0.9010(9) A 1
H H12 0.968674 0.414714 0.163392 0.028 Uiso calc 0.9010(9) A 1
C C13 1.01514(18) 0.3176(2) 0.22884(18) 0.0221(6) Uani d 0.9010(9) A 1
H H13 1.057372 0.314608 0.206328 0.027 Uiso calc 0.9010(9) A 1
C C14 1.00866(16) 0.2603(2) 0.28744(15) 0.0161(5) Uani d 0.9010(9) A 1
O O6 1.06184(12) 0.20319(17) 0.30490(12) 0.0185(4) Uani d 0.9010(9) A 1
Cu Cu4 0.500000 0.000000 0.500000 0.01170(8) Uani d 1 . .
Cu Cu5 0.36653(2) 0.14212(2) 0.49259(2) 0.01211(6) Uani d 0.9497(8) B 1
O O7 0.46380(10) 0.12115(14) 0.47964(11) 0.0145(3) Uani d 0.9497(8) B 1
N N3 0.48669(13) 0.1680(2) 0.42164(17) 0.0141(5) Uani d 0.9497(8) B 1
O O8 0.37971(11) 0.23815(15) 0.42153(11) 0.0171(4) Uani d 0.9497(8) B 1
C C15 0.44041(13) 0.22865(18) 0.39663(14) 0.0126(4) Uani d 0.9497(8) B 1
C C16 0.45885(14) 0.28759(19) 0.33773(14) 0.0138(4) Uani d 0.9497(8) B 1
C C17 0.40423(15) 0.3424(2) 0.30463(15) 0.0166(5) Uani d 0.9497(8) B 1
H H17 0.359149 0.341905 0.321939 0.020 Uiso calc 0.9497(8) B 1
C C18 0.41498(19) 0.3970(2) 0.2474(2) 0.0217(7) Uani d 0.9497(8) B 1
H H18 0.377609 0.432908 0.225074 0.026 Uiso calc 0.9497(8) B 1
C C19 0.4820(2) 0.3984(5) 0.2231(2) 0.0221(7) Uani d 0.9497(8) B 1
H H19 0.489739 0.434754 0.183429 0.026 Uiso calc 0.9497(8) B 1
C C20 0.53676(16) 0.3479(2) 0.25591(16) 0.0192(5) Uani d 0.9497(8) B 1
H H20 0.582196 0.352367 0.239636 0.023 Uiso calc 0.9497(8) B 1
C C21 0.52693(15) 0.28992(19) 0.31299(15) 0.0154(4) Uani d 0.9497(8) B 1
O O9 0.58291(11) 0.24093(15) 0.33919(11) 0.0167(4) Uani d 0.9497(8) B 1
Cu Cu6 0.57576(2) 0.12989(2) 0.39086(2) 0.01213(6) Uani d 0.9497(8) B 1
O O10 0.56539(10) 0.01070(13) 0.43250(10) 0.0125(3) Uani d 0.9497(8) B 1
N N4 0.62916(14) -0.0390(2) 0.4431(3) 0.0115(4) Uani d 0.9497(8) B 1
O O11 0.66753(10) 0.07989(14) 0.37717(11) 0.0144(3) Uani d 0.9497(8) B 1
C C22 0.67889(13) 0.00222(18) 0.41166(13) 0.0115(4) Uani d 0.9497(8) B 1
C C23 0.74913(13) -0.04172(19) 0.41456(14) 0.0122(4) Uani d 0.9497(8) B 1
C C24 0.79951(14) 0.0024(2) 0.37672(15) 0.0145(4) Uani d 0.9497(8) B 1
H H24 0.786818 0.058142 0.351927 0.017 Uiso calc 0.9497(8) B 1
C C25 0.86714(15) -0.0328(3) 0.37443(19) 0.0166(5) Uani d 0.9497(8) B 1
H H25 0.900091 -0.002402 0.348016 0.020 Uiso calc 0.9497(8) B 1
C C26 0.88563(15) -0.1144(2) 0.41205(17) 0.0173(5) Uani d 0.9497(8) B 1
H H26 0.931656 -0.139508 0.411162 0.021 Uiso calc 0.9497(8) B 1
C C27 0.83747(14) -0.1586(2) 0.45048(15) 0.0159(5) Uani d 0.9497(8) B 1
H H27 0.851464 -0.213495 0.475762 0.019 Uiso calc 0.9497(8) B 1
C C28 0.76769(13) -0.12442(19) 0.45326(14) 0.0136(4) Uani d 0.9497(8) B 1
O O12 0.72610(10) -0.17222(15) 0.49136(11) 0.0159(4) Uani d 0.9497(8) B 1
Cu Cu2B 1.11148(18) 0.0603(2) 0.38816(17) 0.0151(7) Uani d 0.0990(9) A 2
O O1B 1.0274(8) 0.0792(14) 0.4321(9) 0.018(2) Uani d 0.0990(9) A 2
N N1B 0.9811(12) 0.146(2) 0.4009(14) 0.014(2) Uani d 0.0990(9) A 2
O O2B 1.0686(8) 0.1604(13) 0.3283(9) 0.016(2) Uani d 0.0990(9) A 2
C C1B 1.0078(9) 0.1843(15) 0.3481(11) 0.0136(19) Uani d 0.0990(9) A 2
C C2B 0.9674(11) 0.2610(18) 0.3106(13) 0.016(2) Uani d 0.0990(9) A 2
C C3B 0.9973(12) 0.3032(18) 0.2545(12) 0.018(2) Uani d 0.0990(9) A 2
H H3B 1.044539 0.289257 0.246045 0.022 Uiso calc 0.0990(9) A 2
C C4B 0.958(2) 0.366(4) 0.211(2) 0.022(3) Uani d 0.0990(9) A 2
H H4B 0.973348 0.382693 0.167463 0.027 Uiso calc 0.0990(9) A 2
C C5B 0.895(2) 0.403(3) 0.232(2) 0.020(3) Uani d 0.0990(9) A 2
H H5B 0.872475 0.453475 0.207068 0.024 Uiso calc 0.0990(9) A 2
C C6B 0.8666(13) 0.3642(17) 0.2883(12) 0.018(3) Uani d 0.0990(9) A 2
H H6B 0.823361 0.388191 0.301576 0.021 Uiso calc 0.0990(9) A 2
C C7B 0.8996(10) 0.2904(16) 0.3273(11) 0.016(2) Uani d 0.0990(9) A 2
O O3B 0.8645(9) 0.2589(12) 0.3807(8) 0.015(2) Uani d 0.0990(9) A 2
Cu Cu3B 0.89646(17) 0.1672(2) 0.44622(18) 0.0156(6) Uani d 0.0990(9) A 2
O O4B 0.9298(8) 0.0870(13) 0.5213(8) 0.016(2) Uani d 0.0990(9) A 2
N N2B 0.8738(14) 0.055(4) 0.558(3) 0.014(2) Uani d 0.0990(9) A 2
O O5B 0.8101(7) 0.1663(12) 0.4959(8) 0.012(2) Uani d 0.0990(9) A 2
C C8B 0.8145(9) 0.0988(15) 0.5408(11) 0.0126(18) Uani d 0.0990(9) A 2
C C9B 0.7503(9) 0.0747(16) 0.5741(12) 0.0117(19) Uani d 0.0990(9) A 2
C C10B 0.6913(9) 0.1315(15) 0.5565(12) 0.013(2) Uani d 0.0990(9) A 2
H H10B 0.694945 0.184109 0.527031 0.015 Uiso calc 0.0990(9) A 2
C C11B 0.6279(13) 0.110(3) 0.582(2) 0.016(3) Uani d 0.0990(9) A 2
H H11B 0.586440 0.143106 0.565392 0.019 Uiso calc 0.0990(9) A 2
C C12B 0.6243(16) 0.040(3) 0.633(2) 0.017(3) Uani d 0.0990(9) A 2
H H12B 0.582932 0.032875 0.656677 0.020 Uiso calc 0.0990(9) A 2
C C13B 0.6816(10) -0.0164(18) 0.6486(15) 0.020(3) Uani d 0.0990(9) A 2
H H13B 0.676828 -0.068618 0.678149 0.023 Uiso calc 0.0990(9) A 2
C C14B 0.7477(9) -0.0004(15) 0.6220(12) 0.015(2) Uani d 0.0990(9) A 2
O O6B 0.8013(9) -0.0544(13) 0.6467(10) 0.017(2) Uani d 0.0990(9) A 2
Cu Cu5B 0.5982(4) -0.1776(5) 0.5491(4) 0.0181(14) Uani d 0.0503(8) B 2
O O7B 0.5715(11) -0.0883(18) 0.4778(15) 0.012(3) Uani d 0.0503(8) B 2
N N3B 0.630(2) -0.050(5) 0.448(5) 0.013(2) Uani d 0.0503(8) B 2
O O8B 0.6873(12) -0.173(2) 0.5041(18) 0.017(3) Uani d 0.0503(8) B 2
C C15B 0.6861(13) -0.100(2) 0.464(2) 0.014(2) Uani d 0.0503(8) B 2
C C16B 0.7516(13) -0.075(2) 0.433(2) 0.012(2) Uani d 0.0503(8) B 2
C C17B 0.8066(16) -0.140(3) 0.447(2) 0.014(2) Uani d 0.0503(8) B 2
H H17B 0.798781 -0.195059 0.472320 0.017 Uiso calc 0.0503(8) B 2
C C18B 0.8721(18) -0.124(3) 0.423(3) 0.016(3) Uani d 0.0503(8) B 2
H H18B 0.909963 -0.166878 0.433122 0.019 Uiso calc 0.0503(8) B 2
C C19B 0.8803(18) -0.043(4) 0.384(4) 0.016(3) Uani d 0.0503(8) B 2
H H19B 0.925534 -0.028177 0.370588 0.019 Uiso calc 0.0503(8) B 2
C C20B 0.8249(14) 0.016(3) 0.365(2) 0.014(3) Uani d 0.0503(8) B 2
H H20B 0.832841 0.068786 0.337602 0.017 Uiso calc 0.0503(8) B 2
C C21B 0.7566(13) 0.000(2) 0.386(2) 0.013(2) Uani d 0.0503(8) B 2
O O9B 0.7079(10) 0.065(2) 0.3686(18) 0.015(2) Uani d 0.0503(8) B 2
Cu Cu6B 0.6171(3) 0.0670(4) 0.3977(3) 0.0140(11) Uani d 0.0503(8) B 2
O O10B 0.5253(11) 0.0771(18) 0.4283(18) 0.014(2) Uani d 0.0503(8) B 2
N N4B 0.499(2) 0.169(3) 0.422(3) 0.013(2) Uani d 0.0503(8) B 2
O O11B 0.5872(13) 0.1851(17) 0.3533(17) 0.014(3) Uani d 0.0503(8) B 2
C C22B 0.5238(15) 0.206(2) 0.366(2) 0.013(2) Uani d 0.0503(8) B 2
C C23B 0.4866(17) 0.285(3) 0.330(2) 0.015(2) Uani d 0.0503(8) B 2
C C24B 0.522(2) 0.330(3) 0.279(2) 0.017(2) Uani d 0.0503(8) B 2
H H24B 0.569923 0.316021 0.275208 0.020 Uiso calc 0.0503(8) B 2
C C25B 0.488(4) 0.394(9) 0.234(5) 0.020(3) Uani d 0.0503(8) B 2
H H25B 0.509485 0.418379 0.195293 0.024 Uiso calc 0.0503(8) B 2
C C26B 0.419(3) 0.422(5) 0.247(3) 0.021(3) Uani d 0.0503(8) B 2
H H26B 0.394347 0.465332 0.216809 0.025 Uiso calc 0.0503(8) B 2
C C27B 0.387(2) 0.387(3) 0.303(2) 0.021(3) Uani d 0.0503(8) B 2
H H27B 0.344128 0.413036 0.314445 0.025 Uiso calc 0.0503(8) B 2
C C28B 0.4181(17) 0.313(3) 0.345(2) 0.017(2) Uani d 0.0503(8) B 2
O O12B 0.3842(16) 0.286(3) 0.3987(17) 0.016(3) Uani d 0.0503(8) B 2
C C29 0.58473(18) 0.5419(2) 0.45772(18) 0.0263(6) Uani d 1 . .
H H29 0.598215 0.556341 0.504979 0.032 Uiso calc 1 . .
C C30 0.5058(2) 0.5667(4) 0.3558(2) 0.0458(11) Uani d 1 . .
H H30A 0.499783 0.626894 0.331718 0.069 Uiso calc 1 . .
H H30B 0.461097 0.532462 0.351376 0.069 Uiso calc 1 . .
H H30C 0.541908 0.529930 0.335133 0.069 Uiso calc 1 . .
C C31 0.4857(2) 0.6472(3) 0.4664(3) 0.0419(10) Uani d 1 . .
H H31A 0.493158 0.711397 0.450845 0.063 Uiso calc 1 . .
H H31B 0.500490 0.642121 0.516080 0.063 Uiso calc 1 . .
H H31C 0.435621 0.631332 0.458142 0.063 Uiso calc 1 . .
C C32 0.74497(18) 0.3618(2) 0.58878(16) 0.0227(5) Uani d 1 . .
H H32 0.777172 0.323690 0.566730 0.027 Uiso calc 1 . .
C C33 0.6892(3) 0.3988(6) 0.6927(2) 0.075(2) Uani d 1 . .
H H33A 0.665826 0.445893 0.661825 0.112 Uiso calc 1 . .
H H33B 0.714479 0.429880 0.732630 0.112 Uiso calc 1 . .
H H33C 0.653897 0.356164 0.708838 0.112 Uiso calc 1 . .
C C34 0.7762(3) 0.2693(3) 0.6914(2) 0.0387(9) Uani d 1 . .
H H34A 0.742553 0.220454 0.701746 0.058 Uiso calc 1 . .
H H34B 0.800563 0.292273 0.734884 0.058 Uiso calc 1 . .
H H34C 0.810620 0.243354 0.662021 0.058 Uiso calc 1 . .
C C35 0.75700(17) 0.6276(2) 0.53074(16) 0.0208(5) Uani d 1 . .
H H35 0.710755 0.650430 0.534728 0.025 Uiso calc 1 . .
C C36 0.8771(2) 0.6121(4) 0.5799(2) 0.0456(11) Uani d 1 . .
H H36A 0.881711 0.579999 0.535730 0.068 Uiso calc 1 . .
H H36B 0.888563 0.568592 0.618356 0.068 Uiso calc 1 . .
H H36C 0.909573 0.665410 0.584156 0.068 Uiso calc 1 . .
C C37 0.78793(19) 0.6978(3) 0.64266(19) 0.0305(7) Uani d 1 . .
H H37A 0.821025 0.749865 0.650914 0.046 Uiso calc 1 . .
H H37B 0.791271 0.656399 0.683221 0.046 Uiso calc 1 . .
H H37C 0.739874 0.722243 0.634735 0.046 Uiso calc 1 . .
C C38 0.7762(2) 0.5562(3) 0.30981(18) 0.0320(7) Uani d 1 . .
H H38 0.818999 0.544599 0.289661 0.038 Uiso calc 1 . .
C C39 0.6864(2) 0.6694(3) 0.3355(3) 0.0426(10) Uani d 1 . .
H H39A 0.652816 0.696108 0.299528 0.064 Uiso calc 1 . .
H H39B 0.697726 0.715999 0.371940 0.064 Uiso calc 1 . .
H H39C 0.665538 0.614152 0.355611 0.064 Uiso calc 1 . .
C C40 0.7863(3) 0.7156(3) 0.2692(2) 0.0411(10) Uani d 1 . .
H H40A 0.830634 0.691374 0.254269 0.062 Uiso calc 1 . .
H H40B 0.796246 0.768504 0.300784 0.062 Uiso calc 1 . .
H H40C 0.756005 0.736452 0.228507 0.062 Uiso calc 1 . .
C C41 0.9701(2) 0.5292(3) 0.3821(2) 0.0357(8) Uani d 1 . .
H H41 0.966755 0.476397 0.352148 0.043 Uiso calc 1 . .
C C42 1.0251(3) 0.6804(3) 0.4111(3) 0.0452(10) Uani d 1 . .
H H42A 1.072249 0.676404 0.435695 0.068 Uiso calc 1 . .
H H42B 0.989763 0.681872 0.444855 0.068 Uiso calc 1 . .
H H42C 1.021508 0.737459 0.382967 0.068 Uiso calc 1 . .
C C43 1.0527(3) 0.5938(4) 0.3057(3) 0.0506(12) Uani d 1 . .
H H43A 1.037418 0.538532 0.278324 0.076 Uiso calc 1 . .
H H43B 1.103051 0.588642 0.320481 0.076 Uiso calc 1 . .
H H43C 1.044206 0.650101 0.277271 0.076 Uiso calc 1 . .
N N5 0.52711(15) 0.5827(2) 0.42772(16) 0.0258(5) Uani d 1 . .
N N6 0.73860(16) 0.3463(2) 0.65531(14) 0.0285(6) Uani d 1 . .
N N7 0.80522(14) 0.64533(19) 0.58180(15) 0.0231(5) Uani d 1 . .
N N8 0.75091(17) 0.6422(2) 0.30472(16) 0.0283(6) Uani d 1 . .
N N9 1.01309(17) 0.5998(2) 0.36654(19) 0.0338(7) Uani d 1 . .
O O13 0.62166(13) 0.48689(18) 0.42845(15) 0.0299(5) Uani d 1 . .
O O14 0.71231(13) 0.42205(18) 0.55295(12) 0.0248(4) Uani d 1 . .
O O15 0.76761(14) 0.58292(17) 0.47750(13) 0.0265(5) Uani d 1 . .
O O16 0.74914(17) 0.48880(18) 0.33857(13) 0.0333(6) Uani d 1 . .
O O17 0.93532(18) 0.5286(2) 0.4319(2) 0.0508(9) Uani d 1 . .
O O18 0.70585(12) 0.30438(16) 0.41214(13) 0.0232(4) Uani d 1 . .
H H18C 0.728(2) 0.259(2) 0.428(2) 0.035 Uiso d 1 . .
H H18D 0.6671(15) 0.293(3) 0.390(2) 0.035 Uiso d 1 . .
O O19 0.83912(12) 0.39926(16) 0.46351(13) 0.0218(4) Uani d 1 . .
H H19C 0.849(2) 0.351(2) 0.442(2) 0.033 Uiso d 1 . .
H H19D 0.8702(19) 0.439(3) 0.456(2) 0.033 Uiso d 1 . .
Mn Mn1 0.73098(2) 0.44759(3) 0.44234(2) 0.01756(8) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 3_756 . 180.0 ?
O1 Cu1 O4 3_756 . 91.80(8) ?
O1 Cu1 O4 . . 88.20(8) ?
O1 Cu1 O4 3_756 3_756 88.20(8) ?
O1 Cu1 O4 . 3_756 91.80(8) ?
O4 Cu1 O4 . 3_756 180.0 ?
O1 Cu1 O4B 3_756 3_756 50.0(4) ?
O1 Cu1 O4B . 3_756 130.0(4) ?
O4 Cu1 O4B . 3_756 141.7(4) ?
O4 Cu1 O4B 3_756 3_756 38.3(4) ?
O1B Cu1 O4B . . 90.1(6) ?
O1B Cu1 O4B 3_756 . 89.9(6) ?
O4B Cu1 O4B 3_756 . 180.0(6) ?
O6 Cu2 O1 3_756 . 163.64(11) ?
O6 Cu2 N2 3_756 3_756 92.76(11) ?
O1 Cu2 N2 . 3_756 90.34(10) ?
O6 Cu2 O2 3_756 . 98.90(9) ?
O1 Cu2 O2 . . 81.42(8) ?
N2 Cu2 O2 3_756 . 164.29(11) ?
N1 O1 Cu1 . . 117.7(2) ?
N1 O1 Cu2 . . 113.54(16) ?
Cu1 O1 Cu2 . . 117.99(10) ?
C1 N1 O1 . . 111.2(2) ?
C1 N1 Cu3 . . 130.9(2) ?
O1 N1 Cu3 . . 117.4(2) ?
C1 O2 Cu2 . . 110.62(16) ?
O2 C1 N1 . . 122.2(3) ?
O2 C1 C2 . . 118.7(2) ?
N1 C1 C2 . . 119.1(3) ?
C3 C2 C7 . . 119.1(2) ?
C3 C2 C1 . . 117.0(3) ?
C7 C2 C1 . . 124.0(2) ?
C4 C3 C2 . . 122.4(3) ?
C4 C3 H3 . . 118.8 ?
C2 C3 H3 . . 118.8 ?
C3 C4 C5 . . 118.5(3) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
C6 C5 C4 . . 120.5(3) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 122.1(3) ?
C5 C6 H6 . . 118.9 ?
C7 C6 H6 . . 118.9 ?
O3 C7 C6 . . 117.1(2) ?
O3 C7 C2 . . 125.6(2) ?
C6 C7 C2 . . 117.3(2) ?
C7 O3 Cu3 . . 125.70(18) ?
O3 Cu3 N1 . . 93.39(11) ?
O3 Cu3 O4 . . 172.99(10) ?
N1 Cu3 O4 . . 89.59(11) ?
O3 Cu3 O5 . . 96.35(9) ?
N1 Cu3 O5 . . 170.22(11) ?
O4 Cu3 O5 . . 80.83(8) ?
N2 O4 Cu1 . . 118.59(16) ?
N2 O4 Cu3 . . 113.29(17) ?
Cu1 O4 Cu3 . . 115.68(10) ?
C8 N2 O4 . . 111.6(2) ?
C8 N2 Cu2 . 3_756 130.6(2) ?
O4 N2 Cu2 . 3_756 117.27(19) ?
C8 O5 Cu3 . . 111.38(17) ?
O5 C8 N2 . . 120.9(3) ?
O5 C8 C9 . . 119.9(2) ?
N2 C8 C9 . . 119.1(2) ?
C10 C9 C14 . . 119.1(3) ?
C10 C9 C8 . . 117.5(3) ?
C14 C9 C8 . . 123.4(3) ?
C11 C10 C9 . . 122.1(3) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 119.2(3) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
C13 C12 C11 . . 119.6(3) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 122.5(3) ?
C12 C13 H13 . . 118.8 ?
C14 C13 H13 . . 118.8 ?
O6 C14 C13 . . 116.3(3) ?
O6 C14 C9 . . 126.3(3) ?
C13 C14 C9 . . 117.4(3) ?
C14 O6 Cu2 . 3_756 126.59(19) ?
O10B Cu4 O10B 3_656 . 180.0 ?
O10 Cu4 O10 3_656 . 180.0 ?
O10 Cu4 O7 3_656 3_656 91.89(8) ?
O10 Cu4 O7 . 3_656 88.11(8) ?
O10 Cu4 O7 3_656 . 88.11(8) ?
O10 Cu4 O7 . . 91.89(8) ?
O7 Cu4 O7 3_656 . 180.0 ?
O10 Cu4 O7B 3_656 3_656 51.5(5) ?
O10 Cu4 O7B . 3_656 128.5(5) ?
O7 Cu4 O7B 3_656 3_656 143.3(5) ?
O7 Cu4 O7B . 3_656 36.7(5) ?
O10B Cu4 O7B 3_656 . 90.8(8) ?
O10B Cu4 O7B . . 89.2(8) ?
O7B Cu4 O7B 3_656 . 180.0(12) ?
O12 Cu5 O7 3_656 . 175.18(10) ?
O12 Cu5 N4 3_656 3_656 93.15(9) ?
O7 Cu5 N4 . 3_656 88.80(9) ?
O12 Cu5 O8 3_656 . 97.86(9) ?
O7 Cu5 O8 . . 80.37(8) ?
N4 Cu5 O8 3_656 . 168.84(10) ?
N3 O7 Cu4 . . 117.88(16) ?
N3 O7 Cu5 . . 113.70(15) ?
Cu4 O7 Cu5 . . 117.06(10) ?
C15 N3 O7 . . 111.4(2) ?
C15 N3 Cu6 . . 131.4(2) ?
O7 N3 Cu6 . . 117.10(17) ?
C15 O8 Cu5 . . 111.01(17) ?
N3 C15 O8 . . 122.0(2) ?
N3 C15 C16 . . 117.7(2) ?
O8 C15 C16 . . 120.3(2) ?
C17 C16 C21 . . 119.5(2) ?
C17 C16 C15 . . 116.6(2) ?
C21 C16 C15 . . 123.9(2) ?
C18 C17 C16 . . 121.3(3) ?
C18 C17 H17 . . 119.3 ?
C16 C17 H17 . . 119.3 ?
C17 C18 C19 . . 118.8(3) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C20 C19 C18 . . 121.0(3) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C21 . . 121.4(3) ?
C19 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
O9 C21 C20 . . 116.6(2) ?
O9 C21 C16 . . 125.5(2) ?
C20 C21 C16 . . 117.9(3) ?
C21 O9 Cu6 . . 123.22(18) ?
O9 Cu6 O10 . . 173.05(10) ?
O9 Cu6 N3 . . 91.90(10) ?
O10 Cu6 N3 . . 89.69(9) ?
O9 Cu6 O11 . . 97.43(9) ?
O10 Cu6 O11 . . 81.75(8) ?
N3 Cu6 O11 . . 168.97(10) ?
N4 O10 Cu4 . . 118.25(18) ?
N4 O10 Cu6 . . 113.11(15) ?
Cu4 O10 Cu6 . . 117.70(10) ?
C22 N4 O10 . . 110.9(2) ?
C22 N4 Cu5 . 3_656 130.8(2) ?
O10 N4 Cu5 . 3_656 117.82(16) ?
C22 O11 Cu6 . . 110.87(16) ?
O11 C22 N4 . . 121.8(2) ?
O11 C22 C23 . . 119.4(2) ?
N4 C22 C23 . . 118.9(2) ?
C24 C23 C28 . . 119.7(2) ?
C24 C23 C22 . . 116.7(2) ?
C28 C23 C22 . . 123.6(2) ?
C25 C24 C23 . . 122.2(3) ?
C25 C24 H24 . . 118.9 ?
C23 C24 H24 . . 118.9 ?
C24 C25 C26 . . 118.4(3) ?
C24 C25 H25 . . 120.8 ?
C26 C25 H25 . . 120.8 ?
C27 C26 C25 . . 120.7(3) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C28 . . 122.0(3) ?
C26 C27 H27 . . 119.0 ?
C28 C27 H27 . . 119.0 ?
O12 C28 C27 . . 117.0(2) ?
O12 C28 C23 . . 126.1(2) ?
C27 C28 C23 . . 117.0(2) ?
C28 O12 Cu5 . 3_656 126.64(18) ?
O6B Cu2B O1B 3_756 . 172.2(10) ?
O6B Cu2B O2B 3_756 . 99.0(7) ?
O1B Cu2B O2B . . 80.7(6) ?
N2B Cu2B O2B 3_756 . 162.9(14) ?
N1B O1B Cu1 . . 121.1(11) ?
N1B O1B Cu2B . . 115.4(10) ?
Cu1 O1B Cu2B . . 122.4(8) ?
C1B N1B O1B . . 110.5(12) ?
C1B N1B Cu3B . . 133.6(13) ?
O1B N1B Cu3B . . 115.7(11) ?
C1B O2B Cu2B . . 110.5(11) ?
O2B C1B N1B . . 122.8(14) ?
O2B C1B C2B . . 119.1(13) ?
N1B C1B C2B . . 118.1(14) ?
C3B C2B C7B . . 119.2(14) ?
C3B C2B C1B . . 117.5(14) ?
C7B C2B C1B . . 123.2(14) ?
C4B C3B C2B . . 120.1(18) ?
C4B C3B H3B . . 119.9 ?
C2B C3B H3B . . 119.9 ?
C5B C4B C3B . . 120(2) ?
C5B C4B H4B . . 120.0 ?
C3B C4B H4B . . 120.0 ?
C6B C5B C4B . . 119(2) ?
C6B C5B H5B . . 120.6 ?
C4B C5B H5B . . 120.6 ?
C5B C6B C7B . . 122.3(18) ?
C5B C6B H6B . . 118.9 ?
C7B C6B H6B . . 118.9 ?
O3B C7B C6B . . 115.3(15) ?
O3B C7B C2B . . 126.5(14) ?
C6B C7B C2B . . 118.0(14) ?
C7B O3B Cu3B . . 126.2(12) ?
O3B Cu3B O4B . . 172.6(9) ?
O3B Cu3B N1B . . 92.2(7) ?
O4B Cu3B N1B . . 90.8(7) ?
O3B Cu3B O5B . . 95.7(6) ?
O4B Cu3B O5B . . 82.0(6) ?
N1B Cu3B O5B . . 170.3(9) ?
N2B O4B Cu1 . . 119(2) ?
N2B O4B Cu3B . . 111.2(13) ?
Cu1 O4B Cu3B . . 114.9(8) ?
C8B N2B O4B . . 113.2(16) ?
C8B O5B Cu3B . . 108.9(10) ?
O5B C8B N2B . . 121.9(15) ?
O5B C8B C9B . . 117.4(13) ?
N2B C8B C9B . . 120.6(15) ?
C10B C9B C14B . . 121.4(14) ?
C10B C9B C8B . . 115.9(14) ?
C14B C9B C8B . . 122.7(14) ?
C11B C10B C9B . . 119.6(17) ?
C11B C10B H10B . . 120.2 ?
C9B C10B H10B . . 120.2 ?
C10B C11B C12B . . 120(2) ?
C10B C11B H11B . . 119.8 ?
C12B C11B H11B . . 119.8 ?
C13B C12B C11B . . 119(2) ?
C13B C12B H12B . . 120.6 ?
C11B C12B H12B . . 120.6 ?
C12B C13B C14B . . 122.8(19) ?
C12B C13B H13B . . 118.6 ?
C14B C13B H13B . . 118.6 ?
O6B C14B C9B . . 126.8(15) ?
O6B C14B C13B . . 117.0(15) ?
C9B C14B C13B . . 116.1(14) ?
O12B Cu5B O7B 3_656 . 165.6(17) ?
O12B Cu5B O8B 3_656 . 98.4(10) ?
O7B Cu5B O8B . . 81.0(8) ?
N3B O7B Cu5B . . 112.8(19) ?
N3B O7B Cu4 . . 116(3) ?
Cu5B O7B Cu4 . . 115.0(13) ?
C15B N3B O7B . . 110.1(14) ?
C15B N3B Cu6B . . 131.7(19) ?
O7B N3B Cu6B . . 118.0(13) ?
C15B O8B Cu5B . . 108.6(14) ?
O8B C15B N3B . . 124.1(17) ?
O8B C15B C16B . . 117.9(16) ?
N3B C15B C16B . . 118.0(17) ?
C17B C16B C21B . . 121.9(18) ?
C17B C16B C15B . . 114.0(18) ?
C21B C16B C15B . . 123.6(17) ?
C18B C17B C16B . . 121(2) ?
C18B C17B H17B . . 119.6 ?
C16B C17B H17B . . 119.6 ?
C17B C18B C19B . . 117(2) ?
C17B C18B H18B . . 121.4 ?
C19B C18B H18B . . 121.4 ?
C20B C19B C18B . . 122(2) ?
C20B C19B H19B . . 118.9 ?
C18B C19B H19B . . 118.9 ?
C19B C20B C21B . . 122(2) ?
C19B C20B H20B . . 118.8 ?
C21B C20B H20B . . 118.8 ?
O9B C21B C20B . . 117.4(19) ?
O9B C21B C16B . . 127.0(19) ?
C20B C21B C16B . . 114.5(18) ?
C21B O9B Cu6B . . 125.3(16) ?
O9B Cu6B O10B . . 176.4(14) ?
O9B Cu6B N3B . . 93.3(9) ?
O10B Cu6B N3B . . 89.5(9) ?
O9B Cu6B O11B . . 97.0(9) ?
O10B Cu6B O11B . . 80.3(8) ?
N3B Cu6B O11B . . 169.7(10) ?
N4B O10B Cu4 . . 120.5(18) ?
N4B O10B Cu6B . . 111.6(16) ?
Cu4 O10B Cu6B . . 119.5(11) ?
C22B N4B O10B . . 108(2) ?
C22B O11B Cu6B . . 111.1(14) ?
O11B C22B N4B . . 118(2) ?
O11B C22B C23B . . 120.7(18) ?
N4B C22B C23B . . 119.9(19) ?
C24B C23B C28B . . 121.2(18) ?
C24B C23B C22B . . 116.4(19) ?
C28B C23B C22B . . 122.4(18) ?
C25B C24B C23B . . 122(2) ?
C25B C24B H24B . . 119.2 ?
C23B C24B H24B . . 119.2 ?
C24B C25B C26B . . 117(2) ?
C24B C25B H25B . . 121.3 ?
C26B C25B H25B . . 121.3 ?
C27B C26B C25B . . 121(2) ?
C27B C26B H26B . . 119.4 ?
C25B C26B H26B . . 119.4 ?
C26B C27B C28B . . 122(2) ?
C26B C27B H27B . . 119.1 ?
C28B C27B H27B . . 119.1 ?
O12B C28B C23B . . 126(2) ?
O12B C28B C27B . . 117(2) ?
C23B C28B C27B . . 115.8(19) ?
O13 C29 N5 . . 124.4(3) ?
O13 C29 H29 . . 117.8 ?
N5 C29 H29 . . 117.8 ?
N5 C30 H30A . . 109.5 ?
N5 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
N5 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
N5 C31 H31A . . 109.5 ?
N5 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
N5 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O14 C32 N6 . . 125.2(3) ?
O14 C32 H32 . . 117.4 ?
N6 C32 H32 . . 117.4 ?
N6 C33 H33A . . 109.5 ?
N6 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N6 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N6 C34 H34A . . 109.5 ?
N6 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
N6 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O15 C35 N7 . . 124.6(3) ?
O15 C35 H35 . . 117.7 ?
N7 C35 H35 . . 117.7 ?
N7 C36 H36A . . 109.5 ?
N7 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N7 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N7 C37 H37A . . 109.5 ?
N7 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
N7 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
O16 C38 N8 . . 126.1(4) ?
O16 C38 H38 . . 116.9 ?
N8 C38 H38 . . 116.9 ?
N8 C39 H39A . . 109.5 ?
N8 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
N8 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
N8 C40 H40A . . 109.5 ?
N8 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
N8 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O17 C41 N9 . . 124.4(4) ?
O17 C41 H41 . . 117.8 ?
N9 C41 H41 . . 117.8 ?
N9 C42 H42A . . 109.5 ?
N9 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
N9 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N9 C43 H43A . . 109.5 ?
N9 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
N9 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C29 N5 C30 . . 120.4(3) ?
C29 N5 C31 . . 121.1(3) ?
C30 N5 C31 . . 118.5(3) ?
C32 N6 C33 . . 121.3(3) ?
C32 N6 C34 . . 120.6(3) ?
C33 N6 C34 . . 117.8(3) ?
C35 N7 C36 . . 121.0(3) ?
C35 N7 C37 . . 120.9(3) ?
C36 N7 C37 . . 118.1(3) ?
C38 N8 C40 . . 121.7(3) ?
C38 N8 C39 . . 122.0(3) ?
C40 N8 C39 . . 116.3(3) ?
C41 N9 C42 . . 122.0(4) ?
C41 N9 C43 . . 120.3(4) ?
C42 N9 C43 . . 117.6(4) ?
C29 O13 Mn1 . . 134.3(2) ?
C32 O14 Mn1 . . 122.4(2) ?
C35 O15 Mn1 . . 130.7(2) ?
C38 O16 Mn1 . . 137.4(2) ?
Mn1 O18 H18C . . 123(3) ?
Mn1 O18 H18D . . 119(3) ?
H18C O18 H18D . . 117(5) ?
Mn1 O19 H19C . . 115(3) ?
Mn1 O19 H19D . . 115(3) ?
H19C O19 H19D . . 106(4) ?
O15 Mn1 O16 . . 88.50(10) ?
O15 Mn1 O13 . . 95.06(10) ?
O16 Mn1 O13 . . 92.71(11) ?
O15 Mn1 O18 . . 173.20(10) ?
O16 Mn1 O18 . . 93.28(10) ?
O13 Mn1 O18 . . 91.41(10) ?
O15 Mn1 O19 . . 87.17(9) ?
O16 Mn1 O19 . . 91.91(11) ?
O13 Mn1 O19 . . 174.92(10) ?
O18 Mn1 O19 . . 86.21(9) ?
O15 Mn1 O14 . . 85.35(9) ?
O16 Mn1 O14 . . 173.51(10) ?
O13 Mn1 O14 . . 85.78(10) ?
O18 Mn1 O14 . . 93.07(9) ?
O19 Mn1 O14 . . 89.86(9) ?
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
Cu1 O1B . 1.845(15) ?
Cu1 O1B 3_756 1.845(15) ?
Cu1 O1 3_756 1.8945(19) ?
Cu1 O1 . 1.8945(19) ?
Cu1 O4 . 1.897(2) ?
Cu1 O4 3_756 1.897(2) ?
Cu1 O4B 3_756 1.899(16) ?
Cu1 O4B . 1.899(16) ?
Cu2 O6 3_756 1.870(2) ?
Cu2 O1 . 1.904(2) ?
Cu2 N2 3_756 1.932(3) ?
Cu2 O2 . 1.951(2) ?
O1 N1 . 1.408(4) ?
N1 C1 . 1.304(4) ?
N1 Cu3 . 1.918(3) ?
O2 C1 . 1.300(3) ?
C1 C2 . 1.484(4) ?
C2 C3 . 1.407(4) ?
C2 C7 . 1.431(4) ?
C3 C4 . 1.391(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.398(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.385(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.417(4) ?
C6 H6 . 0.9500 ?
C7 O3 . 1.332(3) ?
O3 Cu3 . 1.892(2) ?
Cu3 O4 . 1.920(2) ?
Cu3 O5 . 1.952(2) ?
O4 N2 . 1.405(3) ?
N2 C8 . 1.312(4) ?
O5 C8 . 1.311(3) ?
C8 C9 . 1.469(4) ?
C9 C10 . 1.407(4) ?
C9 C14 . 1.425(4) ?
C10 C11 . 1.377(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.408(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.377(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.413(4) ?
C13 H13 . 0.9500 ?
C14 O6 . 1.322(4) ?
Cu4 O10B 3_656 1.87(2) ?
Cu4 O10B . 1.87(2) ?
Cu4 O10 3_656 1.8908(18) ?
Cu4 O10 . 1.8908(18) ?
Cu4 O7 3_656 1.8925(19) ?
Cu4 O7 . 1.8926(19) ?
Cu4 O7B 3_656 1.93(2) ?
Cu4 O7B . 1.93(2) ?
Cu5 O12 3_656 1.8706(19) ?
Cu5 O7 . 1.9173(19) ?
Cu5 N4 3_656 1.926(2) ?
Cu5 O8 . 1.975(2) ?
O7 N3 . 1.409(3) ?
N3 C15 . 1.299(4) ?
N3 Cu6 . 1.928(2) ?
O8 C15 . 1.300(3) ?
C15 C16 . 1.484(4) ?
C16 C17 . 1.411(4) ?
C16 C21 . 1.424(4) ?
C17 C18 . 1.384(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.400(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.377(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.407(4) ?
C20 H20 . 0.9500 ?
C21 O9 . 1.338(3) ?
O9 Cu6 . 1.887(2) ?
Cu6 O10 . 1.9024(19) ?
Cu6 O11 . 1.9301(19) ?
O10 N4 . 1.408(3) ?
N4 C22 . 1.311(3) ?
O11 C22 . 1.303(3) ?
C22 C23 . 1.476(3) ?
C23 C24 . 1.408(4) ?
C23 C28 . 1.427(4) ?
C24 C25 . 1.389(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.402(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.385(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.423(4) ?
C27 H27 . 0.9500 ?
C28 O12 . 1.321(3) ?
Cu2B O6B 3_756 1.851(18) ?
Cu2B O1B . 1.900(12) ?
Cu2B N2B 3_756 1.96(2) ?
Cu2B O2B . 1.972(14) ?
O1B N1B . 1.397(17) ?
N1B C1B . 1.305(16) ?
N1B Cu3B . 1.929(13) ?
O2B C1B . 1.300(15) ?
C1B C2B . 1.491(15) ?
C2B C3B . 1.407(17) ?
C2B C7B . 1.423(16) ?
C3B C4B . 1.401(19) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.396(19) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.381(18) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.410(16) ?
C6B H6B . 0.9500 ?
C7B O3B . 1.357(15) ?
O3B Cu3B . 1.886(12) ?
Cu3B O4B . 1.913(13) ?
Cu3B O5B . 1.980(12) ?
O4B N2B . 1.413(17) ?
N2B C8B . 1.306(18) ?
O5B C8B . 1.297(16) ?
C8B C9B . 1.473(15) ?
C9B C10B . 1.405(16) ?
C9B C14B . 1.422(16) ?
C10B C11B . 1.381(18) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.412(19) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.372(18) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.423(17) ?
C13B H13B . 0.9500 ?
C14B O6B . 1.334(16) ?
Cu5B O12B 3_656 1.86(3) ?
Cu5B O7B . 1.914(16) ?
Cu5B O8B . 1.978(17) ?
Cu5B N4B 3_656 1.99(3) ?
O7B N3B . 1.418(18) ?
N3B C15B . 1.302(17) ?
N3B Cu6B . 1.935(15) ?
O8B C15B . 1.297(17) ?
C15B C16B . 1.480(16) ?
C16B C17B . 1.406(18) ?
C16B C21B . 1.421(17) ?
C17B C18B . 1.385(19) ?
C17B H17B . 0.9500 ?
C18B C19B . 1.399(19) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.373(19) ?
C19B H19B . 0.9500 ?
C20B C21B . 1.411(18) ?
C20B H20B . 0.9500 ?
C21B O9B . 1.335(17) ?
O9B Cu6B . 1.868(15) ?
Cu6B O10B . 1.903(16) ?
Cu6B O11B . 1.955(15) ?
O10B N4B . 1.413(19) ?
N4B C22B . 1.319(19) ?
O11B C22B . 1.292(18) ?
C22B C23B . 1.465(16) ?
C23B C24B . 1.400(18) ?
C23B C28B . 1.419(17) ?
C24B C25B . 1.393(19) ?
C24B H24B . 0.9500 ?
C25B C26B . 1.408(19) ?
C25B H25B . 0.9500 ?
C26B C27B . 1.386(19) ?
C26B H26B . 0.9500 ?
C27B C28B . 1.424(18) ?
C27B H27B . 0.9500 ?
C28B O12B . 1.331(18) ?
C29 O13 . 1.227(4) ?
C29 N5 . 1.330(4) ?
C29 H29 . 0.9500 ?
C30 N5 . 1.432(5) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 N5 . 1.463(5) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 O14 . 1.238(4) ?
C32 N6 . 1.322(4) ?
C32 H32 . 0.9500 ?
C33 N6 . 1.447(6) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 N6 . 1.457(5) ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 O15 . 1.244(4) ?
C35 N7 . 1.313(4) ?
C35 H35 . 0.9500 ?
C36 N7 . 1.455(5) ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 N7 . 1.458(4) ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 O16 . 1.247(5) ?
C38 N8 . 1.321(5) ?
C38 H38 . 0.9500 ?
C39 N8 . 1.466(5) ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 N8 . 1.453(5) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 O17 . 1.218(5) ?
C41 N9 . 1.351(5) ?
C41 H41 . 0.9500 ?
C42 N9 . 1.445(6) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 N9 . 1.457(6) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
O13 Mn1 . 2.152(2) ?
O14 Mn1 . 2.231(2) ?
O15 Mn1 . 2.146(2) ?
O16 Mn1 . 2.150(2) ?
O18 Mn1 . 2.171(2) ?
O18 H18C . 0.826(19) ?
O18 H18D . 0.836(19) ?
O19 Mn1 . 2.178(2) ?
O19 H19C . 0.834(19) ?
O19 H19D . 0.839(19) ?
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
O18 H18C O3 . 0.826(19) 2.07(3) 2.847(3) 156(5) yes
O18 H18D O9 . 0.836(19) 1.95(2) 2.778(3) 169(5) yes
O19 H19C O5 . 0.834(19) 1.93(2) 2.746(3) 167(5) yes
O19 H19D O17 . 0.839(19) 1.88(2) 2.713(4) 175(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
O4 Cu1 O1 N1 . . . . 31.5(3) ?
O4 Cu1 O1 N1 3_756 . . . -148.5(3) ?
O4 Cu1 O1 Cu2 . . . . 173.61(13) ?
O4 Cu1 O1 Cu2 3_756 . . . -6.39(13) ?
Cu1 O1 N1 C1 . . . . 151.2(3) ?
Cu2 O1 N1 C1 . . . . 7.5(5) ?
Cu1 O1 N1 Cu3 . . . . -21.4(5) ?
Cu2 O1 N1 Cu3 . . . . -165.1(2) ?
Cu2 O2 C1 N1 . . . . -7.2(4) ?
Cu2 O2 C1 C2 . . . . 174.5(2) ?
O1 N1 C1 O2 . . . . 0.0(6) ?
Cu3 N1 C1 O2 . . . . 171.4(3) ?
O1 N1 C1 C2 . . . . 178.3(3) ?
Cu3 N1 C1 C2 . . . . -10.3(7) ?
O2 C1 C2 C3 . . . . -1.7(4) ?
N1 C1 C2 C3 . . . . 179.9(4) ?
O2 C1 C2 C7 . . . . 178.4(3) ?
N1 C1 C2 C7 . . . . 0.1(5) ?
C7 C2 C3 C4 . . . . -2.6(5) ?
C1 C2 C3 C4 . . . . 177.6(3) ?
C2 C3 C4 C5 . . . . 0.0(7) ?
C3 C4 C5 C6 . . . . 1.9(7) ?
C4 C5 C6 C7 . . . . -1.1(6) ?
C5 C6 C7 O3 . . . . 179.2(3) ?
C5 C6 C7 C2 . . . . -1.5(5) ?
C3 C2 C7 O3 . . . . -177.5(3) ?
C1 C2 C7 O3 . . . . 2.3(4) ?
C3 C2 C7 C6 . . . . 3.2(4) ?
C1 C2 C7 C6 . . . . -176.9(3) ?
C6 C7 O3 Cu3 . . . . -175.5(2) ?
C2 C7 O3 Cu3 . . . . 5.2(4) ?
C7 O3 Cu3 N1 . . . . -10.5(3) ?
C7 O3 Cu3 O5 . . . . 168.6(2) ?
O1 Cu1 O4 N2 3_756 . . . 8.5(2) ?
O1 Cu1 O4 N2 . . . . -171.5(2) ?
O1 Cu1 O4 Cu3 3_756 . . . 148.13(12) ?
O1 Cu1 O4 Cu3 . . . . -31.87(12) ?
Cu1 O4 N2 C8 . . . . 152.2(2) ?
Cu3 O4 N2 C8 . . . . 11.7(3) ?
Cu1 O4 N2 Cu2 . . . 3_756 -20.6(3) ?
Cu3 O4 N2 Cu2 . . . 3_756 -161.17(14) ?
Cu3 O5 C8 N2 . . . . -8.1(4) ?
Cu3 O5 C8 C9 . . . . 172.4(2) ?
O4 N2 C8 O5 . . . . -2.1(4) ?
Cu2 N2 C8 O5 3_756 . . . 169.5(2) ?
O4 N2 C8 C9 . . . . 177.4(3) ?
Cu2 N2 C8 C9 3_756 . . . -11.0(5) ?
O5 C8 C9 C10 . . . . 0.9(4) ?
N2 C8 C9 C10 . . . . -178.6(3) ?
O5 C8 C9 C14 . . . . -179.2(3) ?
N2 C8 C9 C14 . . . . 1.3(5) ?
C14 C9 C10 C11 . . . . -0.5(5) ?
C8 C9 C10 C11 . . . . 179.5(4) ?
C9 C10 C11 C12 . . . . -1.6(7) ?
C10 C11 C12 C13 . . . . 1.7(9) ?
C11 C12 C13 C14 . . . . 0.3(9) ?
C12 C13 C14 O6 . . . . 177.2(5) ?
C12 C13 C14 C9 . . . . -2.4(6) ?
C10 C9 C14 O6 . . . . -177.2(3) ?
C8 C9 C14 O6 . . . . 2.9(5) ?
C10 C9 C14 C13 . . . . 2.4(5) ?
C8 C9 C14 C13 . . . . -177.5(3) ?
C13 C14 O6 Cu2 . . . 3_756 -176.9(2) ?
C9 C14 O6 Cu2 . . . 3_756 2.6(5) ?
O10 Cu4 O7 N3 3_656 . . . -171.7(2) ?
O10 Cu4 O7 N3 . . . . 8.3(2) ?
O10 Cu4 O7 Cu5 3_656 . . . -30.35(12) ?
O10 Cu4 O7 Cu5 . . . . 149.65(12) ?
Cu4 O7 N3 C15 . . . . 154.1(2) ?
Cu5 O7 N3 C15 . . . . 11.5(3) ?
Cu4 O7 N3 Cu6 . . . . -23.4(3) ?
Cu5 O7 N3 Cu6 . . . . -165.93(15) ?
O7 N3 C15 O8 . . . . -3.6(4) ?
Cu6 N3 C15 O8 . . . . 173.3(2) ?
O7 N3 C15 C16 . . . . 176.5(2) ?
Cu6 N3 C15 C16 . . . . -6.5(5) ?
Cu5 O8 C15 N3 . . . . -5.6(4) ?
Cu5 O8 C15 C16 . . . . 174.2(2) ?
N3 C15 C16 C17 . . . . 170.6(3) ?
O8 C15 C16 C17 . . . . -9.2(4) ?
N3 C15 C16 C21 . . . . -8.2(4) ?
O8 C15 C16 C21 . . . . 172.0(3) ?
C21 C16 C17 C18 . . . . 1.5(5) ?
C15 C16 C17 C18 . . . . -177.4(3) ?
C16 C17 C18 C19 . . . . -1.0(6) ?
C17 C18 C19 C20 . . . . -1.1(8) ?
C18 C19 C20 C21 . . . . 2.9(8) ?
C19 C20 C21 O9 . . . . 177.3(4) ?
C19 C20 C21 C16 . . . . -2.3(6) ?
C17 C16 C21 O9 . . . . -179.4(3) ?
C15 C16 C21 O9 . . . . -0.6(5) ?
C17 C16 C21 C20 . . . . 0.2(4) ?
C15 C16 C21 C20 . . . . 179.0(3) ?
C20 C21 O9 Cu6 . . . . -156.7(2) ?
C16 C21 O9 Cu6 . . . . 22.9(4) ?
C21 O9 Cu6 N3 . . . . -27.1(2) ?
C21 O9 Cu6 O11 . . . . 158.8(2) ?
O7 Cu4 O10 N4 3_656 . . . -28.9(3) ?
O7 Cu4 O10 N4 . . . . 151.1(3) ?
O7 Cu4 O10 Cu6 3_656 . . . -170.64(12) ?
O7 Cu4 O10 Cu6 . . . . 9.36(12) ?
Cu4 O10 N4 C22 . . . . -153.5(3) ?
Cu6 O10 N4 C22 . . . . -10.1(5) ?
Cu4 O10 N4 Cu5 . . . 3_656 19.0(5) ?
Cu6 O10 N4 Cu5 . . . 3_656 162.5(2) ?
Cu6 O11 C22 N4 . . . . 8.0(4) ?
Cu6 O11 C22 C23 . . . . -173.11(19) ?
O10 N4 C22 O11 . . . . 1.2(6) ?
Cu5 N4 C22 O11 3_656 . . . -170.1(3) ?
O10 N4 C22 C23 . . . . -177.7(3) ?
Cu5 N4 C22 C23 3_656 . . . 11.0(6) ?
O11 C22 C23 C24 . . . . -2.4(4) ?
N4 C22 C23 C24 . . . . 176.5(4) ?
O11 C22 C23 C28 . . . . 177.3(2) ?
N4 C22 C23 C28 . . . . -3.8(5) ?
C28 C23 C24 C25 . . . . 1.3(4) ?
C22 C23 C24 C25 . . . . -179.0(3) ?
C23 C24 C25 C26 . . . . -0.9(5) ?
C24 C25 C26 C27 . . . . 0.1(5) ?
C25 C26 C27 C28 . . . . 0.5(5) ?
C26 C27 C28 O12 . . . . 179.8(3) ?
C26 C27 C28 C23 . . . . -0.1(4) ?
C24 C23 C28 O12 . . . . 179.3(3) ?
C22 C23 C28 O12 . . . . -0.3(4) ?
C24 C23 C28 C27 . . . . -0.7(4) ?
C22 C23 C28 C27 . . . . 179.6(3) ?
C27 C28 O12 Cu5 . . . 3_656 177.6(2) ?
C23 C28 O12 Cu5 . . . 3_656 -2.5(4) ?
O4B Cu1 O1B N1B 3_756 . . . 156(3) ?
O4B Cu1 O1B N1B . . . . -24(3) ?
O4B Cu1 O1B Cu2B 3_756 . . . -11.3(14) ?
O4B Cu1 O1B Cu2B . . . . 168.7(14) ?
Cu1 O1B N1B C1B . . . . -171(2) ?
Cu2B O1B N1B C1B . . . . -3(4) ?
Cu1 O1B N1B Cu3B . . . . 13(4) ?
Cu2B O1B N1B Cu3B . . . . -178.8(16) ?
Cu2B O2B C1B N1B . . . . 0(4) ?
Cu2B O2B C1B C2B . . . . 178(2) ?
O1B N1B C1B O2B . . . . 1(5) ?
Cu3B N1B C1B O2B . . . . 177(3) ?
O1B N1B C1B C2B . . . . -177(3) ?
Cu3B N1B C1B C2B . . . . -1(5) ?
O2B C1B C2B C3B . . . . 1(4) ?
N1B C1B C2B C3B . . . . 179(3) ?
O2B C1B C2B C7B . . . . 178(3) ?
N1B C1B C2B C7B . . . . -4(5) ?
C7B C2B C3B C4B . . . . -7(6) ?
C1B C2B C3B C4B . . . . 171(4) ?
C2B C3B C4B C5B . . . . 15(8) ?
C3B C4B C5B C6B . . . . -12(9) ?
C4B C5B C6B C7B . . . . 2(7) ?
C5B C6B C7B O3B . . . . -179(4) ?
C5B C6B C7B C2B . . . . 6(5) ?
C3B C2B C7B O3B . . . . -178(3) ?
C1B C2B C7B O3B . . . . 5(5) ?
C3B C2B C7B C6B . . . . -3(4) ?
C1B C2B C7B C6B . . . . 180(3) ?
C6B C7B O3B Cu3B . . . . -175.7(19) ?
C2B C7B O3B Cu3B . . . . -1(4) ?
C7B O3B Cu3B N1B . . . . -3(2) ?
C7B O3B Cu3B O5B . . . . -177(2) ?
O1B Cu1 O4B N2B . . . . 161(3) ?
O1B Cu1 O4B N2B 3_756 . . . -19(3) ?
O1B Cu1 O4B Cu3B . . . . 26.3(12) ?
O1B Cu1 O4B Cu3B 3_756 . . . -153.7(12) ?
Cu1 O4B N2B C8B . . . . -147(4) ?
Cu3B O4B N2B C8B . . . . -10(6) ?
Cu1 O4B N2B Cu2B . . . 3_756 20(5) ?
Cu3B O4B N2B Cu2B . . . 3_756 157(3) ?
Cu3B O5B C8B N2B . . . . 14(5) ?
Cu3B O5B C8B C9B . . . . -168.8(19) ?
O4B N2B C8B O5B . . . . -3(7) ?
Cu2B N2B C8B O5B 3_756 . . . -169(3) ?
O4B N2B C8B C9B . . . . 180(3) ?
Cu2B N2B C8B C9B 3_756 . . . 14(7) ?
O5B C8B C9B C10B . . . . -3(4) ?
N2B C8B C9B C10B . . . . 174(4) ?
O5B C8B C9B C14B . . . . 177(3) ?
N2B C8B C9B C14B . . . . -5(5) ?
C14B C9B C10B C11B . . . . -5(5) ?
C8B C9B C10B C11B . . . . 176(3) ?
C9B C10B C11B C12B . . . . 9(6) ?
C10B C11B C12B C13B . . . . -11(8) ?
C11B C12B C13B C14B . . . . 9(7) ?
C10B C9B C14B O6B . . . . -175(3) ?
C8B C9B C14B O6B . . . . 4(5) ?
C10B C9B C14B C13B . . . . 2(4) ?
C8B C9B C14B C13B . . . . -179(3) ?
C12B C13B C14B O6B . . . . 173(4) ?
C12B C13B C14B C9B . . . . -4(5) ?
C9B C14B O6B Cu2B . . . 3_756 -13(4) ?
C13B C14B O6B Cu2B . . . 3_756 170(2) ?
Cu5B O7B N3B C15B . . . . 15(10) ?
Cu4 O7B N3B C15B . . . . 150(6) ?
Cu5B O7B N3B Cu6B . . . . -161(5) ?
Cu4 O7B N3B Cu6B . . . . -25(9) ?
Cu5B O8B C15B N3B . . . . -11(9) ?
Cu5B O8B C15B C16B . . . . 172(4) ?
O7B N3B C15B O8B . . . . -2(12) ?
Cu6B N3B C15B O8B . . . . 173(7) ?
O7B N3B C15B C16B . . . . 175(6) ?
Cu6B N3B C15B C16B . . . . -10(14) ?
O8B C15B C16B C17B . . . . 5(7) ?
N3B C15B C16B C17B . . . . -172(7) ?
O8B C15B C16B C21B . . . . 177(5) ?
N3B C15B C16B C21B . . . . 0(10) ?
C21B C16B C17B C18B . . . . 10(8) ?
C15B C16B C17B C18B . . . . -177(5) ?
C16B C17B C18B C19B . . . . -1(10) ?
C17B C18B C19B C20B . . . . -5(12) ?
C18B C19B C20B C21B . . . . 2(12) ?
C19B C20B C21B O9B . . . . 175(6) ?
C19B C20B C21B C16B . . . . 6(8) ?
C17B C16B C21B O9B . . . . -180(5) ?
C15B C16B C21B O9B . . . . 9(8) ?
C17B C16B C21B C20B . . . . -13(7) ?
C15B C16B C21B C20B . . . . 176(5) ?
C20B C21B O9B Cu6B . . . . -173(4) ?
C16B C21B O9B Cu6B . . . . -6(7) ?
C21B O9B Cu6B N3B . . . . -2(5) ?
C21B O9B Cu6B O11B . . . . 178(4) ?
O7B Cu4 O10B N4B 3_656 . . . 11(4) ?
O7B Cu4 O10B N4B . . . . -169(4) ?
O7B Cu4 O10B Cu6B 3_656 . . . 156(2) ?
O7B Cu4 O10B Cu6B . . . . -24(2) ?
Cu4 O10B N4B C22B . . . . -178(4) ?
Cu6B O10B N4B C22B . . . . 34(5) ?
Cu4 O10B N4B Cu5B . . . 3_656 -34(5) ?
Cu6B O10B N4B Cu5B . . . 3_656 178(2) ?
Cu6B O11B C22B N4B . . . . 23(6) ?
Cu6B O11B C22B C23B . . . . -171(4) ?
O10B N4B C22B O11B . . . . -37(7) ?
Cu5B N4B C22B O11B 3_656 . . . -173(4) ?
O10B N4B C22B C23B . . . . 156(5) ?
Cu5B N4B C22B C23B 3_656 . . . 20(8) ?
O11B C22B C23B C24B . . . . 4(8) ?
N4B C22B C23B C24B . . . . 170(6) ?
O11B C22B C23B C28B . . . . -177(5) ?
N4B C22B C23B C28B . . . . -11(8) ?
C28B C23B C24B C25B . . . . -10(11) ?
C22B C23B C24B C25B . . . . 169(9) ?
C23B C24B C25B C26B . . . . 8(17) ?
C24B C25B C26B C27B . . . . 0(18) ?
C25B C26B C27B C28B . . . . -8(14) ?
C24B C23B C28B O12B . . . . -169(5) ?
C22B C23B C28B O12B . . . . 13(9) ?
C24B C23B C28B C27B . . . . 2(8) ?
C22B C23B C28B C27B . . . . -177(5) ?
C26B C27B C28B O12B . . . . 178(6) ?
C26B C27B C28B C23B . . . . 7(9) ?
C23B C28B O12B Cu5B . . . 3_656 -23(8) ?
C27B C28B O12B Cu5B . . . 3_656 167(4) ?
O13 C29 N5 C30 . . . . -2.6(6) ?
O13 C29 N5 C31 . . . . 179.7(4) ?
O14 C32 N6 C33 . . . . 2.0(6) ?
O14 C32 N6 C34 . . . . 175.9(3) ?
O15 C35 N7 C36 . . . . -0.5(5) ?
O15 C35 N7 C37 . . . . -179.5(3) ?
O16 C38 N8 C40 . . . . -179.2(4) ?
O16 C38 N8 C39 . . . . 1.8(6) ?
O17 C41 N9 C42 . . . . 3.9(7) ?
O17 C41 N9 C43 . . . . 179.9(5) ?
N5 C29 O13 Mn1 . . . . 153.2(3) ?
N6 C32 O14 Mn1 . . . . 176.8(3) ?
N7 C35 O15 Mn1 . . . . 111.5(3) ?
N8 C38 O16 Mn1 . . . . -68.8(6) ?

_cod_database_fobs_code 2243377
