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#$Date: 2024-08-06 04:18:16 +0300 (Tue, 06 Aug 2024) $
#$Revision: 293962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572290.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_1572290
loop_
_publ_author_name
'Sugiyama, Junya'
'Umemoto, Yusuke'
'Sato, Sota'
'Yoneda, Ko'
'Koikawa, Masayuki'
_publ_section_title
;
 Crystal Structures, Magnetic Properties, and Redox Behaviors of
 Carboxylato-Bridged Mn(II) Complexes with Ditopic Ligands Featuring
 N3-Coordination Sites
;
_journal_issue                   4
_journal_name_full               Chemistry
_journal_page_first              601
_journal_page_last               617
_journal_paper_doi               10.3390/chemistry6040036
_journal_volume                  6
_journal_year                    2024
_chemical_formula_moiety
'C76 H98 Mn4 N12 O12, 2(C4 H8 O), 2(C24 H20 B), 1[C4H8O]'
_chemical_formula_sum            'C136 H162 B2 Mn4 N12 O15'
_chemical_formula_weight         2446.15
_chemical_name_systematic        Mn4_tpon2
_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     dual
_audit_creation_date             2024-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                99.904(3)
_cell_angle_beta                 101.628(4)
_cell_angle_gamma                96.449(4)
_cell_formula_units_Z            1
_cell_length_a                   9.257(2)
_cell_length_b                   18.174(4)
_cell_length_c                   19.196(4)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3079.7(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      113
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25676
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.056
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0240(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         13566
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0582
_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)+(0.0822P)²+3.6569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10676
_reflns_number_total             13566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Complex2.cif
_cod_data_source_block           Mn4tpon2
_cod_original_cell_volume        3079.7(12)
_cod_database_code               1572290
_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.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H36A,H36B,H36C} of C36, All C(H,H) groups
 At 1.5 times of:
  {H34A,H34B,H34C} of C34, {H38A,H38B,H38C} of C38
2. Restrained distances
 O8-C67 = O8-C70
 1.44 with sigma of 0.02
 C67-C68 = C69-C70
 1.53 with sigma of 0.02
 C68-C69
 1.54 with sigma of 0.02
 O8-C68 = O8-C69 = C67-C69 = C68-C70
 2.38 with sigma of 0.04
 C67-C68 \\sim C68-C69 \\sim C69-C70
 with sigma of 0.02
 O8-C67 \\sim O8-C70
 with sigma of 0.02
 O8-C68 \\sim O8-C69
 with sigma of 0.04
 C68-C70 \\sim C67-C69
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O8 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O8, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O8(0.5) C67(0.5) H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5)
 C69(0.5) H69A(0.5) H69B(0.5) C70(0.5) H70A(0.5) H70B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C26(H26A,H26B), C32(H32A,H32B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62)
6.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_olex2_submission_original_sample_id Mn4tpon2
_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
Mn1 Mn 0.81613(4) 0.16896(2) 0.34333(2) 0.02133(12) Uani 1 1 d . . . . .
Mn2 Mn 0.69710(4) 0.35114(2) 0.26593(2) 0.01979(12) Uani 1 1 d . . . . .
O1 O 0.9037(3) 0.21610(14) 0.26560(12) 0.0397(5) Uani 1 1 d . . . . .
O2 O 0.8601(2) 0.31227(12) 0.20982(11) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.5882(2) 0.14339(11) 0.28925(11) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.5599(2) 0.24408(11) 0.23984(12) 0.0363(5) Uani 1 1 d . . . . .
O5 O 0.8308(2) 0.26776(10) 0.42419(10) 0.0270(4) Uani 1 1 d . . . . .
O6 O 0.8213(2) 0.37051(11) 0.37455(10) 0.0311(5) Uani 1 1 d . . . . .
N1 N 0.7737(2) 0.09578(12) 0.42283(13) 0.0246(5) Uani 1 1 d . . . . .
N2 N 1.0634(3) 0.16294(13) 0.39045(12) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.8787(3) 0.04724(14) 0.29806(14) 0.0328(6) Uani 1 1 d . . . . .
N4 N 0.1898(2) -0.47025(12) -0.26163(12) 0.0215(4) Uani 1 1 d . . . . .
N5 N 0.5058(3) -0.38961(12) -0.30193(12) 0.0232(5) Uani 1 1 d . . . . .
N6 N 0.4417(2) -0.39376(11) -0.16603(11) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.7140(3) 0.11815(17) 0.47911(15) 0.0297(6) Uani 1 1 d . . . . .
H1 H 0.691288 0.168204 0.486829 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6832(5) 0.0731(2) 0.52672(18) 0.0474(9) Uani 1 1 d . . . . .
H2 H 0.638364 0.091095 0.565454 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7195(5) 0.0011(2) 0.5163(2) 0.0520(10) Uani 1 1 d . . . . .
H3 H 0.699355 -0.031734 0.547838 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7846(4) -0.02254(18) 0.4605(2) 0.0431(8) Uani 1 1 d . . . . .
H4 H 0.811402 -0.071782 0.453281 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8117(3) 0.02599(16) 0.41400(18) 0.0320(6) Uani 1 1 d . . . . .
C6 C 0.8949(4) 0.00295(17) 0.3580(2) 0.0401(8) Uani 1 1 d . . . . .
H6A H 0.860317 -0.051236 0.336267 0.048 Uiso 1 1 calc R U . . .
H6B H 1.002055 0.008508 0.381615 0.048 Uiso 1 1 calc R U . . .
C7 C 1.1508(3) 0.21077(17) 0.44883(16) 0.0307(6) Uani 1 1 d . . . . .
H7 H 1.104493 0.238498 0.482439 0.037 Uiso 1 1 calc R U . . .
C8 C 1.3043(4) 0.22149(18) 0.46222(18) 0.0377(7) Uani 1 1 d . . . . .
H8 H 1.362960 0.254880 0.504577 0.045 Uiso 1 1 calc R U . . .
C9 C 1.3706(4) 0.18199(19) 0.4119(2) 0.0411(8) Uani 1 1 d . . . . .
H9 H 1.475783 0.190707 0.417470 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2826(3) 0.12999(17) 0.35379(19) 0.0365(7) Uani 1 1 d . . . . .
H10 H 1.326843 0.100348 0.320540 0.044 Uiso 1 1 calc R U . . .
C11 C 1.1286(3) 0.12139(15) 0.34438(16) 0.0268(6) Uani 1 1 d . . . . .
C12 C 1.0256(3) 0.06640(17) 0.28168(17) 0.0332(7) Uani 1 1 d . . . . .
H12A H 1.013044 0.088902 0.237789 0.040 Uiso 1 1 calc R U . . .
H12B H 1.070255 0.019800 0.271524 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7719(4) -0.00177(17) 0.23568(17) 0.0365(7) Uani 1 1 d . . . . .
H13A H 0.677331 -0.015111 0.250342 0.044 Uiso 1 1 calc R U . . .
H13B H 0.812112 -0.049204 0.222530 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7392(4) 0.03292(17) 0.17018(19) 0.0370(7) Uani 1 1 d . . . . .
H14A H 0.830709 0.040915 0.151529 0.044 Uiso 1 1 calc R U . . .
H14B H 0.708024 0.082786 0.183773 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6134(4) -0.01874(19) 0.10965(18) 0.0413(8) Uani 1 1 d . . . . .
H15A H 0.525684 -0.030627 0.130200 0.050 Uiso 1 1 calc R U . . .
H15B H 0.582694 0.009273 0.070584 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6598(4) -0.0925(2) 0.0769(2) 0.0467(8) Uani 1 1 d . . . . .
H16A H 0.695617 -0.119155 0.116354 0.056 Uiso 1 1 calc R U . . .
H16B H 0.744183 -0.080578 0.054113 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5321(4) -0.14658(16) 0.01891(16) 0.0341(7) Uani 1 1 d . . . . .
H17A H 0.452182 -0.163925 0.042350 0.041 Uiso 1 1 calc R U . . .
H17B H 0.488741 -0.119044 -0.018506 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5919(4) -0.21453(16) -0.01672(17) 0.0338(7) Uani 1 1 d . . . . .
H18A H 0.642076 -0.239044 0.021715 0.041 Uiso 1 1 calc R U . . .
H18B H 0.668077 -0.196479 -0.041953 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4740(3) -0.27340(15) -0.07091(14) 0.0258(6) Uani 1 1 d . . . . .
H19A H 0.417350 -0.248829 -0.107502 0.031 Uiso 1 1 calc R U . . .
H19B H 0.403139 -0.296042 -0.045321 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5463(3) -0.33534(14) -0.10884(14) 0.0223(5) Uani 1 1 d . . . . .
H20A H 0.622162 -0.311394 -0.131049 0.027 Uiso 1 1 calc R U . . .
H20B H 0.599000 -0.360695 -0.071766 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0902(3) -0.51780(15) -0.31564(14) 0.0250(5) Uani 1 1 d . . . . .
H21 H 0.073193 -0.505942 -0.362644 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0111(3) -0.58314(16) -0.30636(16) 0.0279(6) Uani 1 1 d . . . . .
H22 H -0.058721 -0.615376 -0.345976 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0360(3) -0.60052(15) -0.23771(16) 0.0275(6) Uani 1 1 d . . . . .
H23 H -0.015911 -0.645252 -0.229587 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1377(3) -0.55180(15) -0.18126(15) 0.0249(5) Uani 1 1 d . . . . .
H24 H 0.155187 -0.562106 -0.133651 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2139(3) -0.48740(14) -0.19536(13) 0.0202(5) Uani 1 1 d . . . . .
C26 C 0.3289(3) -0.43393(15) -0.13625(13) 0.0229(5) Uani 1 1 d . . . . .
H26A H 0.278939 -0.396718 -0.109569 0.027 Uiso 1 1 calc R U . . .
H26B H 0.378555 -0.462660 -0.101465 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5550(4) -0.36832(16) -0.35769(16) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.492310 -0.344403 -0.389419 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6925(4) -0.3796(2) -0.37093(19) 0.0410(8) Uani 1 1 d . . . . .
H28 H 0.723331 -0.364358 -0.411236 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7838(4) -0.4134(2) -0.3247(2) 0.0441(8) Uani 1 1 d . . . . .
H29 H 0.879597 -0.421312 -0.332287 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7349(4) -0.43586(18) -0.26659(17) 0.0343(7) Uani 1 1 d . . . . .
H30 H 0.796334 -0.459570 -0.234099 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5952(3) -0.42300(14) -0.25710(14) 0.0226(5) Uani 1 1 d . . . . .
C32 C 0.5309(3) -0.44842(14) -0.19738(14) 0.0220(5) Uani 1 1 d . . . . .
H32A H 0.466706 -0.498021 -0.216963 0.026 Uiso 1 1 calc R U . . .
H32B H 0.613363 -0.455140 -0.158385 0.026 Uiso 1 1 calc R U . . .
C33 C 0.9290(4) 0.25851(19) 0.22319(16) 0.0340(7) Uani 1 1 d . . . . .
C34 C 1.0595(5) 0.2463(2) 0.1880(2) 0.0534(10) Uani 1 1 d . . . . .
H34A H 1.145221 0.239951 0.224572 0.080 Uiso 1 1 calc R U . . .
H34B H 1.085991 0.290110 0.167146 0.080 Uiso 1 1 calc R U . . .
H34C H 1.031409 0.200819 0.149466 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5238(3) 0.17795(16) 0.24352(15) 0.0266(6) Uani 1 1 d . . . . .
C36 C 0.3983(4) 0.1299(2) 0.18331(19) 0.0448(8) Uani 1 1 d . . . . .
H36A H 0.305302 0.150641 0.183994 0.054 Uiso 1 1 calc R U . . .
H36B H 0.385432 0.077841 0.191097 0.054 Uiso 1 1 calc R U . . .
H36C H 0.423735 0.130201 0.136209 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8650(3) 0.33729(14) 0.42512(14) 0.0221(5) Uani 1 1 d . . . . .
C38 C 0.9653(3) 0.38573(16) 0.49344(15) 0.0311(6) Uani 1 1 d . . . . .
H38A H 0.912413 0.425039 0.513652 0.047 Uiso 1 1 calc R U . . .
H38B H 1.055614 0.409424 0.481869 0.047 Uiso 1 1 calc R U . . .
H38C H 0.992929 0.354146 0.529070 0.047 Uiso 1 1 calc R U . . .
O7 O 0.1001(3) -0.61340(15) -0.02267(14) 0.0494(6) Uani 1 1 d . . . . .
C63 C 0.0583(4) -0.6874(2) -0.06604(18) 0.0425(8) Uani 1 1 d . . . . .
H63A H 0.146802 -0.707362 -0.078895 0.051 Uiso 1 1 calc R U . . .
H63B H -0.014723 -0.687058 -0.111358 0.051 Uiso 1 1 calc R U . . .
C64 C -0.0105(4) -0.73554(18) -0.02061(19) 0.0385(7) Uani 1 1 d . . . . .
H64A H -0.082643 -0.779012 -0.051293 0.046 Uiso 1 1 calc R U . . .
H64B H 0.066541 -0.754126 0.012883 0.046 Uiso 1 1 calc R U . . .
C65 C -0.0875(3) -0.67889(19) 0.02005(17) 0.0351(7) Uani 1 1 d . . . . .
H65A H -0.184707 -0.673809 -0.010088 0.042 Uiso 1 1 calc R U . . .
H65B H -0.103294 -0.693242 0.065729 0.042 Uiso 1 1 calc R U . . .
C66 C 0.0226(4) -0.60702(19) 0.03491(18) 0.0414(8) Uani 1 1 d . . . . .
H66A H -0.030272 -0.562558 0.035866 0.050 Uiso 1 1 calc R U . . .
H66B H 0.093427 -0.601281 0.082305 0.050 Uiso 1 1 calc R U . . .
O8 O 1.0761(13) -0.0116(5) 0.0592(6) 0.111(3) Uani 0.5 1 d D U P A -1
C67 C 1.0335(15) 0.0597(6) 0.0638(9) 0.097(4) Uani 0.5 1 d D U P A -1
H67A H 1.119321 0.100204 0.086122 0.116 Uiso 0.5 1 calc R U P A -1
H67B H 0.954360 0.065065 0.091301 0.116 Uiso 0.5 1 calc R U P A -1
C68 C 0.975(4) 0.0594(11) -0.0173(12) 0.213(10) Uani 0.5 1 d D U P A -1
H68A H 1.056179 0.077144 -0.039667 0.255 Uiso 0.5 1 calc R U P A -1
H68B H 0.895432 0.091370 -0.024368 0.255 Uiso 0.5 1 calc R U P A -1
C69 C 0.912(3) -0.0252(13) -0.0490(13) 0.211(12) Uani 0.5 1 d D U P A -1
H69A H 0.819615 -0.041434 -0.033975 0.253 Uiso 0.5 1 calc R U P A -1
H69B H 0.895231 -0.037290 -0.102595 0.253 Uiso 0.5 1 calc R U P A -1
C70 C 1.045(2) -0.0586(7) -0.0123(6) 0.104(4) Uani 0.5 1 d D U P A -1
H70A H 1.017007 -0.112534 -0.011312 0.125 Uiso 0.5 1 calc R U P A -1
H70B H 1.130041 -0.052730 -0.035827 0.125 Uiso 0.5 1 calc R U P A -1
C39 C 0.5055(3) -0.31008(15) 0.33270(14) 0.0236(5) Uani 1 1 d . . . . .
C40 C 0.3976(3) -0.28961(16) 0.37109(14) 0.0265(6) Uani 1 1 d . . . . .
H40 H 0.348988 -0.247987 0.361113 0.032 Uiso 1 1 calc R U . . .
C41 C 0.3584(3) -0.32783(18) 0.42337(15) 0.0316(6) Uani 1 1 d . . . . .
H41 H 0.285202 -0.311773 0.448363 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4265(4) -0.38927(18) 0.43888(16) 0.0377(7) Uani 1 1 d . . . . .
H42 H 0.399678 -0.415748 0.474094 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5341(4) -0.41144(16) 0.40222(16) 0.0362(7) Uani 1 1 d . . . . .
H43 H 0.581669 -0.453265 0.412481 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5725(3) -0.37274(16) 0.35059(15) 0.0291(6) Uani 1 1 d . . . . .
H44 H 0.646638 -0.388944 0.326302 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7266(3) -0.24316(14) 0.27987(15) 0.0247(5) Uani 1 1 d . . . . .
C46 C 0.8307(3) -0.24085(16) 0.34484(16) 0.0311(6) Uani 1 1 d . . . . .
H46 H 0.796950 -0.259327 0.383061 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9816(3) -0.21256(18) 0.3555(2) 0.0384(7) Uani 1 1 d . . . . .
H47 H 1.047639 -0.212022 0.400500 0.046 Uiso 1 1 calc R U . . .
C48 C 1.0360(3) -0.18541(18) 0.3017(2) 0.0401(8) Uani 1 1 d . . . . .
H48 H 1.139190 -0.167010 0.308753 0.048 Uiso 1 1 calc R U . . .
C49 C 0.9372(3) -0.18550(17) 0.23710(19) 0.0353(7) Uani 1 1 d . . . . .
H49 H 0.972396 -0.166930 0.199271 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7863(3) -0.21274(16) 0.22742(16) 0.0298(6) Uani 1 1 d . . . . .
H50 H 0.720472 -0.210631 0.183148 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4655(3) -0.19714(14) 0.25712(14) 0.0225(5) Uani 1 1 d . . . . .
C52 C 0.3689(3) -0.18947(16) 0.19369(16) 0.0281(6) Uani 1 1 d . . . . .
H52 H 0.342842 -0.230866 0.153568 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3092(4) -0.12322(17) 0.18715(18) 0.0351(7) Uani 1 1 d . . . . .
H53 H 0.243741 -0.120149 0.143096 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3451(3) -0.06177(16) 0.24479(18) 0.0342(7) Uani 1 1 d . . . . .
H54 H 0.303731 -0.016768 0.240639 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4416(3) -0.06671(16) 0.30825(17) 0.0324(6) Uani 1 1 d . . . . .
H55 H 0.468146 -0.024788 0.347859 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4999(3) -0.13332(15) 0.31397(15) 0.0272(6) Uani 1 1 d . . . . .
H56 H 0.565649 -0.135798 0.358130 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4791(3) -0.33775(14) 0.19179(14) 0.0212(5) Uani 1 1 d . . . . .
C58 C 0.5539(3) -0.35994(14) 0.13717(14) 0.0238(5) Uani 1 1 d . . . . .
H58 H 0.655429 -0.338806 0.143517 0.029 Uiso 1 1 calc R U . . .
C59 C 0.4845(3) -0.41227(15) 0.07333(14) 0.0255(6) Uani 1 1 d . . . . .
H59 H 0.539254 -0.425902 0.037484 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3365(3) -0.44431(15) 0.06207(14) 0.0257(6) Uani 1 1 d . . . . .
H60 H 0.288959 -0.479328 0.018546 0.031 Uiso 1 1 calc R U . . .
C61 C 0.2588(3) -0.42436(15) 0.11546(14) 0.0246(5) Uani 1 1 d . . . . .
H61 H 0.157460 -0.445963 0.108824 0.030 Uiso 1 1 calc R U . . .
C62 C 0.3297(3) -0.37267(15) 0.17873(14) 0.0226(5) Uani 1 1 d . . . . .
H62 H 0.274773 -0.360318 0.214820 0.027 Uiso 1 1 calc R U . . .
B1 B 0.5460(3) -0.27244(16) 0.26620(16) 0.0215(6) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
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
O1 Mn1 O3 99.68(9) . . ?
O1 Mn1 O5 100.64(9) . . ?
O1 Mn1 N1 162.88(9) . . ?
O1 Mn1 N2 83.09(9) . . ?
O1 Mn1 N3 91.22(9) . . ?
O3 Mn1 O5 104.96(8) . . ?
O3 Mn1 N1 90.25(8) . . ?
O3 Mn1 N2 164.64(8) . . ?
O3 Mn1 N3 95.61(9) . . ?
O5 Mn1 N1 90.09(8) . . ?
O5 Mn1 N2 89.23(8) . . ?
O5 Mn1 N3 154.00(9) . . ?
N1 Mn1 N2 83.75(8) . . ?
N1 Mn1 N3 73.84(9) . . ?
N2 Mn1 N3 69.15(8) . . ?
O2 Mn2 N4 84.22(8) . 2_655 ?
O2 Mn2 N5 168.08(8) . 2_655 ?
O2 Mn2 N6 94.94(8) . 2_655 ?
O4 Mn2 O2 94.02(9) . . ?
O4 Mn2 N4 163.57(8) . 2_655 ?
O4 Mn2 N5 82.28(8) . 2_655 ?
O4 Mn2 N6 93.19(8) . 2_655 ?
O6 Mn2 O2 100.10(8) . . ?
O6 Mn2 O4 109.64(8) . . ?
O6 Mn2 N4 86.73(8) . 2_655 ?
O6 Mn2 N5 91.81(8) . 2_655 ?
O6 Mn2 N6 151.47(7) . 2_655 ?
N4 Mn2 N6 70.75(7) 2_655 2_655 ?
N5 Mn2 N4 96.10(8) 2_655 2_655 ?
N5 Mn2 N6 74.05(8) 2_655 2_655 ?
C33 O1 Mn1 162.1(2) . . ?
C33 O2 Mn2 123.91(19) . . ?
C35 O3 Mn1 125.32(17) . . ?
C35 O4 Mn2 156.3(2) . . ?
C37 O5 Mn1 132.27(17) . . ?
C37 O6 Mn2 142.41(18) . . ?
C1 N1 Mn1 123.48(19) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Mn1 118.7(2) . . ?
C7 N2 Mn1 124.97(19) . . ?
C11 N2 Mn1 114.08(18) . . ?
C11 N2 C7 118.6(2) . . ?
C6 N3 Mn1 108.75(17) . . ?
C12 N3 Mn1 103.22(16) . . ?
C12 N3 C6 109.4(3) . . ?
C13 N3 Mn1 117.4(2) . . ?
C13 N3 C6 105.9(2) . . ?
C13 N3 C12 112.0(2) . . ?
C21 N4 Mn2 126.44(17) . 2_655 ?
C21 N4 C25 118.1(2) . . ?
C25 N4 Mn2 114.82(16) . 2_655 ?
C27 N5 Mn2 123.16(18) . 2_655 ?
C31 N5 Mn2 117.37(17) . 2_655 ?
C31 N5 C27 118.2(2) . . ?
C20 N6 Mn2 116.79(15) . 2_655 ?
C20 N6 C32 107.7(2) . . ?
C26 N6 Mn2 105.02(15) . 2_655 ?
C26 N6 C20 111.52(19) . . ?
C26 N6 C32 109.50(19) . . ?
C32 N6 Mn2 106.00(14) . 2_655 ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(3) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 119.1(3) . . ?
C4 C5 C6 119.4(3) . . ?
N3 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 N3 114.4(3) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 H7 118.4 . . ?
N2 C7 C8 123.1(3) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.9(3) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 121.4(3) . . ?
N2 C11 C12 116.4(2) . . ?
C10 C11 C12 122.2(3) . . ?
N3 C12 C11 110.8(2) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
N3 C13 C14 114.1(3) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.9(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.4(3) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.9(3) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.4(3) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.6(3) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.7(2) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N6 C20 C19 115.1(2) . . ?
N6 C20 H20A 108.5 . . ?
N6 C20 H20B 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N4 C21 H21 118.3 . . ?
N4 C21 C22 123.3(3) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.3(3) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(2) . . ?
C25 C24 H24 120.5 . . ?
N4 C25 C24 122.2(2) . . ?
N4 C25 C26 116.9(2) . . ?
C24 C25 C26 120.9(2) . . ?
N6 C26 C25 111.4(2) . . ?
N6 C26 H26A 109.3 . . ?
N6 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
N5 C27 H27 118.5 . . ?
N5 C27 C28 122.9(3) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
N5 C31 C30 122.2(2) . . ?
N5 C31 C32 115.6(2) . . ?
C30 C31 C32 122.1(2) . . ?
N6 C32 C31 112.6(2) . . ?
N6 C32 H32A 109.1 . . ?
N6 C32 H32B 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O1 C33 O2 125.8(3) . . ?
O1 C33 C34 116.6(3) . . ?
O2 C33 C34 117.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 115.6(3) . . ?
O4 C35 O3 126.2(3) . . ?
O4 C35 C36 117.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 C38 117.8(2) . . ?
O6 C37 O5 125.8(2) . . ?
O6 C37 C38 116.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C63 O7 C66 109.1(2) . . ?
O7 C63 H63A 110.5 . . ?
O7 C63 H63B 110.5 . . ?
O7 C63 C64 106.2(3) . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
C63 C64 H64A 111.6 . . ?
C63 C64 H64B 111.6 . . ?
H64A C64 H64B 109.4 . . ?
C65 C64 C63 100.8(3) . . ?
C65 C64 H64A 111.6 . . ?
C65 C64 H64B 111.6 . . ?
C64 C65 H65A 111.3 . . ?
C64 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
C66 C65 C64 102.2(3) . . ?
C66 C65 H65A 111.3 . . ?
C66 C65 H65B 111.3 . . ?
O7 C66 C65 106.5(3) . . ?
O7 C66 H66A 110.4 . . ?
O7 C66 H66B 110.4 . . ?
C65 C66 H66A 110.4 . . ?
C65 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
C67 O8 C70 116.4(11) . . ?
O8 C67 H67A 111.7 . . ?
O8 C67 H67B 111.7 . . ?
O8 C67 C68 100.3(10) . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67A 111.7 . . ?
C68 C67 H67B 111.7 . . ?
C67 C68 H68A 111.3 . . ?
C67 C68 H68B 111.3 . . ?
C67 C68 C69 102.5(12) . . ?
H68A C68 H68B 109.2 . . ?
C69 C68 H68A 111.3 . . ?
C69 C68 H68B 111.3 . . ?
C68 C69 H69A 112.2 . . ?
C68 C69 H69B 112.2 . . ?
H69A C69 H69B 109.8 . . ?
C70 C69 C68 97.8(12) . . ?
C70 C69 H69A 112.2 . . ?
C70 C69 H69B 112.2 . . ?
O8 C70 C69 99.6(11) . . ?
O8 C70 H70A 111.8 . . ?
O8 C70 H70B 111.8 . . ?
C69 C70 H70A 111.8 . . ?
C69 C70 H70B 111.8 . . ?
H70A C70 H70B 109.6 . . ?
C40 C39 C44 115.2(3) . . ?
C40 C39 B1 125.1(2) . . ?
C44 C39 B1 119.5(2) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.8(3) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 118.7 . . ?
C43 C44 C39 122.6(3) . . ?
C43 C44 H44 118.7 . . ?
C46 C45 B1 124.4(2) . . ?
C50 C45 C46 114.4(3) . . ?
C50 C45 B1 121.0(2) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.7(3) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.5(3) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 118.4 . . ?
C49 C50 C45 123.2(3) . . ?
C49 C50 H50 118.4 . . ?
C52 C51 C56 115.6(2) . . ?
C52 C51 B1 124.2(2) . . ?
C56 C51 B1 120.0(2) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.3(3) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 H56 118.6 . . ?
C55 C56 C51 122.8(3) . . ?
C55 C56 H56 118.6 . . ?
C58 C57 C62 115.3(2) . . ?
C58 C57 B1 126.4(2) . . ?
C62 C57 B1 118.2(2) . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.3(3) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C61 118.9(2) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(3) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 118.5 . . ?
C61 C62 C57 123.1(2) . . ?
C61 C62 H62 118.5 . . ?
C39 B1 C45 111.8(2) . . ?
C39 B1 C51 112.3(2) . . ?
C39 B1 C57 105.8(2) . . ?
C45 B1 C57 113.4(2) . . ?
C51 B1 C45 105.4(2) . . ?
C51 B1 C57 108.3(2) . . ?
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
Mn1 O1 2.095(2) . ?
Mn1 O3 2.116(2) . ?
Mn1 O5 2.1339(19) . ?
Mn1 N1 2.253(2) . ?
Mn1 N2 2.308(2) . ?
Mn1 N3 2.411(3) . ?
Mn2 O2 2.137(2) . ?
Mn2 O4 2.122(2) . ?
Mn2 O6 2.1176(19) . ?
Mn2 N4 2.319(2) 2_655 ?
Mn2 N5 2.268(2) 2_655 ?
Mn2 N6 2.381(2) 2_655 ?
O1 C33 1.251(4) . ?
O2 C33 1.260(4) . ?
O3 C35 1.258(3) . ?
O4 C35 1.229(3) . ?
O5 C37 1.264(3) . ?
O6 C37 1.252(3) . ?
N1 C1 1.333(4) . ?
N1 C5 1.346(4) . ?
N2 C7 1.344(4) . ?
N2 C11 1.343(4) . ?
N3 C6 1.506(4) . ?
N3 C12 1.475(4) . ?
N3 C13 1.470(4) . ?
N4 C21 1.342(3) . ?
N4 C25 1.343(3) . ?
N5 C27 1.343(3) . ?
N5 C31 1.342(3) . ?
N6 C20 1.487(3) . ?
N6 C26 1.470(3) . ?
N6 C32 1.487(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C5 C6 1.475(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C12 1.505(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.556(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.560(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 C26 1.506(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 C32 1.509(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.527(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.512(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O7 C63 1.422(4) . ?
O7 C66 1.430(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.514(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.513(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.510(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O8 C67 1.390(10) . ?
O8 C70 1.441(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.540(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.550(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.527(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C39 C40 1.402(4) . ?
C39 C44 1.416(4) . ?
C39 B1 1.635(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(4) . ?
C45 C50 1.404(4) . ?
C45 B1 1.650(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(4) . ?
C51 C56 1.407(4) . ?
C51 B1 1.648(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(4) . ?
C57 C62 1.410(4) . ?
C57 B1 1.651(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(4) . ?
C62 H62 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C33 O2 -6.3(11) . . . . ?
Mn1 O1 C33 C34 170.4(6) . . . . ?
Mn1 O3 C35 O4 -26.7(4) . . . . ?
Mn1 O3 C35 C36 147.2(2) . . . . ?
Mn1 O5 C37 O6 43.4(4) . . . . ?
Mn1 O5 C37 C38 -137.7(2) . . . . ?
Mn1 N1 C1 C2 177.9(3) . . . . ?
Mn1 N1 C5 C4 -178.4(2) . . . . ?
Mn1 N1 C5 C6 6.8(4) . . . . ?
Mn1 N2 C7 C8 -158.8(2) . . . . ?
Mn1 N2 C11 C10 159.8(2) . . . . ?
Mn1 N2 C11 C12 -19.1(3) . . . . ?
Mn1 N3 C6 C5 24.7(3) . . . . ?
Mn1 N3 C12 C11 48.4(3) . . . . ?
Mn1 N3 C13 C14 57.7(3) . . . . ?
Mn2 O2 C33 O1 6.8(5) . . . . ?
Mn2 O2 C33 C34 -169.8(3) . . . . ?
Mn2 O4 C35 O3 8.5(8) . . . . ?
Mn2 O4 C35 C36 -165.2(4) . . . . ?
Mn2 O6 C37 O5 -4.8(5) . . . . ?
Mn2 O6 C37 C38 176.3(2) . . . . ?
Mn2 N4 C21 C22 -170.3(2) 2_655 . . . ?
Mn2 N4 C25 C24 170.7(2) 2_655 . . . ?
Mn2 N4 C25 C26 -9.8(3) 2_655 . . . ?
Mn2 N5 C27 C28 167.3(3) 2_655 . . . ?
Mn2 N5 C31 C30 -167.7(2) 2_655 . . . ?
Mn2 N5 C31 C32 14.7(3) 2_655 . . . ?
Mn2 N6 C20 C19 60.3(3) 2_655 . . . ?
Mn2 N6 C26 C25 46.8(2) 2_655 . . . ?
Mn2 N6 C32 C31 40.5(2) 2_655 . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
N1 C5 C6 N3 -22.3(4) . . . . ?
N2 C7 C8 C9 1.4(5) . . . . ?
N2 C11 C12 N3 -22.4(4) . . . . ?
N3 C13 C14 C15 -174.0(3) . . . . ?
N4 C21 C22 C23 -0.1(4) . . . . ?
N4 C25 C26 N6 -26.8(3) . . . . ?
N5 C27 C28 C29 -0.7(5) . . . . ?
N5 C31 C32 N6 -39.0(3) . . . . ?
C1 N1 C5 C4 2.4(4) . . . . ?
C1 N1 C5 C6 -172.4(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C3 C4 C5 C6 174.3(3) . . . . ?
C4 C5 C6 N3 162.8(3) . . . . ?
C5 N1 C1 C2 -2.9(4) . . . . ?
C6 N3 C12 C11 -67.3(3) . . . . ?
C6 N3 C13 C14 179.3(3) . . . . ?
C7 N2 C11 C10 -3.6(4) . . . . ?
C7 N2 C11 C12 177.5(3) . . . . ?
C7 C8 C9 C10 -4.6(5) . . . . ?
C8 C9 C10 C11 3.8(5) . . . . ?
C9 C10 C11 N2 0.4(5) . . . . ?
C9 C10 C11 C12 179.2(3) . . . . ?
C10 C11 C12 N3 158.7(3) . . . . ?
C11 N2 C7 C8 2.7(4) . . . . ?
C12 N3 C6 C5 136.7(3) . . . . ?
C12 N3 C13 C14 -61.5(4) . . . . ?
C13 N3 C6 C5 -102.3(3) . . . . ?
C13 N3 C12 C11 175.6(3) . . . . ?
C13 C14 C15 C16 -67.9(4) . . . . ?
C14 C15 C16 C17 177.0(3) . . . . ?
C15 C16 C17 C18 173.9(3) . . . . ?
C16 C17 C18 C19 176.4(3) . . . . ?
C17 C18 C19 C20 174.6(2) . . . . ?
C18 C19 C20 N6 -176.8(2) . . . . ?
C20 N6 C26 C25 174.2(2) . . . . ?
C20 N6 C32 C31 -85.2(2) . . . . ?
C21 N4 C25 C24 -0.9(4) . . . . ?
C21 N4 C25 C26 178.6(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C23 C24 C25 N4 1.3(4) . . . . ?
C23 C24 C25 C26 -178.1(2) . . . . ?
C24 C25 C26 N6 152.7(2) . . . . ?
C25 N4 C21 C22 0.2(4) . . . . ?
C26 N6 C20 C19 -60.5(3) . . . . ?
C26 N6 C32 C31 153.3(2) . . . . ?
C27 N5 C31 C30 0.1(4) . . . . ?
C27 N5 C31 C32 -177.6(2) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 N5 -0.1(5) . . . . ?
C29 C30 C31 C32 177.4(3) . . . . ?
C30 C31 C32 N6 143.3(3) . . . . ?
C31 N5 C27 C28 0.3(4) . . . . ?
C32 N6 C20 C19 179.3(2) . . . . ?
C32 N6 C26 C25 -66.7(3) . . . . ?
O7 C63 C64 C65 34.9(3) . . . . ?
C63 O7 C66 C65 -7.2(4) . . . . ?
C63 C64 C65 C66 -37.8(3) . . . . ?
C64 C65 C66 O7 28.9(3) . . . . ?
C66 O7 C63 C64 -17.7(4) . . . . ?
O8 C67 C68 C69 32(2) . . . . ?
C67 O8 C70 C69 -26.0(19) . . . . ?
C67 C68 C69 C70 -47(3) . . . . ?
C68 C69 C70 O8 42(2) . . . . ?
C70 O8 C67 C68 -3.6(18) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C39 C44 C43 0.2(4) . . . . ?
C40 C39 B1 C45 127.7(3) . . . . ?
C40 C39 B1 C51 9.5(3) . . . . ?
C40 C39 B1 C57 -108.4(3) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C39 -0.1(4) . . . . ?
C44 C39 C40 C41 0.1(4) . . . . ?
C44 C39 B1 C45 -58.2(3) . . . . ?
C44 C39 B1 C51 -176.4(2) . . . . ?
C44 C39 B1 C57 65.7(3) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C45 C50 C49 2.8(4) . . . . ?
C46 C45 B1 C39 -8.4(4) . . . . ?
C46 C45 B1 C51 113.9(3) . . . . ?
C46 C45 B1 C57 -127.8(3) . . . . ?
C46 C47 C48 C49 1.2(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C45 -2.0(5) . . . . ?
C50 C45 C46 C47 -1.7(4) . . . . ?
C50 C45 B1 C39 176.5(2) . . . . ?
C50 C45 B1 C51 -61.2(3) . . . . ?
C50 C45 B1 C57 57.1(3) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
C52 C51 B1 C39 -122.0(3) . . . . ?
C52 C51 B1 C45 116.1(3) . . . . ?
C52 C51 B1 C57 -5.6(3) . . . . ?
C52 C53 C54 C55 0.7(5) . . . . ?
C53 C54 C55 C56 -0.9(4) . . . . ?
C54 C55 C56 C51 0.4(4) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
C56 C51 B1 C39 62.0(3) . . . . ?
C56 C51 B1 C45 -59.9(3) . . . . ?
C56 C51 B1 C57 178.4(2) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C58 C57 C62 C61 -1.5(4) . . . . ?
C58 C57 B1 C39 -133.1(3) . . . . ?
C58 C57 B1 C45 -10.3(4) . . . . ?
C58 C57 B1 C51 106.3(3) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C59 C60 C61 C62 0.4(4) . . . . ?
C60 C61 C62 C57 0.8(4) . . . . ?
C62 C57 C58 C59 1.0(4) . . . . ?
C62 C57 B1 C39 50.5(3) . . . . ?
C62 C57 B1 C45 173.4(2) . . . . ?
C62 C57 B1 C51 -70.0(3) . . . . ?
B1 C39 C40 C41 174.5(2) . . . . ?
B1 C39 C44 C43 -174.5(2) . . . . ?
B1 C45 C46 C47 -177.0(3) . . . . ?
B1 C45 C50 C49 178.3(3) . . . . ?
B1 C51 C52 C53 -176.6(3) . . . . ?
B1 C51 C56 C55 176.6(2) . . . . ?
B1 C57 C58 C59 -175.4(2) . . . . ?
B1 C57 C62 C61 175.3(2) . . . . ?
