#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:32:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/12/7231283.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_7231283
loop_
_publ_author_name
'Li, Shaodong'
'Lu, Liping'
'Zhu, Miaoli'
'Feng, Sisi'
'Su, Feng'
'Zhao, Xuefeng'
_publ_section_title
;
 Exploring the syntheses, structures, topologies, luminescence sensing and
 magnetism of Zn(ii) and Mn(ii) coordination polymers based on a semirigid
 tricarboxylate ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5442
_journal_paper_doi               10.1039/C8CE00947C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C54 H38 Mn2 N8 O15'
_chemical_formula_weight         1148.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.939(10)
_cell_angle_beta                 96.406(10)
_cell_angle_gamma                97.933(10)
_cell_formula_units_Z            2
_cell_length_a                   9.915(3)
_cell_length_b                   10.052(3)
_cell_length_c                   25.117(7)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      3.03
_cell_volume                     2418.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28433
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.929
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+0.2037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4122
_reflns_number_total             8517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00947c2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7231282--7231285.cif.'
_cod_database_code               7231283
_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_min   0.839
_shelx_estimated_absorpt_t_max   0.863
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
Mn1 Mn 0.88891(8) 0.56207(8) 0.24874(3) 0.0256(2) Uani 1 1 d . .
Mn2 Mn 0.41058(8) 0.54404(7) 0.24970(3) 0.0237(2) Uani 1 1 d . .
C1 C 0.6667(6) 0.9806(6) 0.0432(3) 0.0476(17) Uani 1 1 d . .
C2 C 0.7942(6) 0.9697(6) 0.0773(2) 0.0378(15) Uani 1 1 d . .
C3 C 0.7929(6) 0.9379(7) 0.1284(3) 0.065(2) Uani 1 1 d . .
H3 H 0.710076 0.922267 0.142091 0.078 Uiso 1 1 calc R U
C4 C 0.9160(6) 0.9289(7) 0.1597(2) 0.057(2) Uani 1 1 d . .
H4 H 0.915093 0.909100 0.194448 0.068 Uiso 1 1 calc R U
C5 C 1.0369(5) 0.9492(5) 0.1392(2) 0.0299(13) Uani 1 1 d . .
C6 C 1.0388(6) 0.9809(7) 0.0887(2) 0.0528(19) Uani 1 1 d . .
H6 H 1.121373 0.995764 0.074644 0.063 Uiso 1 1 calc R U
C7 C 0.9162(6) 0.9908(7) 0.0585(2) 0.064(2) Uani 1 1 d . .
H7 H 0.917972 1.012721 0.024119 0.076 Uiso 1 1 calc R U
C8 C 1.1673(6) 0.7469(5) 0.24159(19) 0.0245(13) Uani 1 1 d . .
C9 C 1.1808(5) 0.9002(5) 0.2597(2) 0.0241(13) Uani 1 1 d . .
C10 C 1.1790(5) 0.9910(5) 0.2240(2) 0.0261(13) Uani 1 1 d . .
C11 C 1.2059(5) 0.9571(5) 0.3160(2) 0.0308(14) Uani 1 1 d . .
H11 H 1.201558 0.899577 0.341225 0.037 Uiso 1 1 calc R U
C12 C 1.2366(5) 1.0967(5) 0.3340(2) 0.0311(14) Uani 1 1 d . .
H12 H 1.253490 1.132674 0.371255 0.037 Uiso 1 1 calc R U
C13 C 1.2424(5) 1.1836(5) 0.2968(2) 0.0240(13) Uani 1 1 d . .
C14 C 1.2085(5) 1.1299(5) 0.2419(2) 0.0250(13) Uani 1 1 d . .
H14 H 1.205579 1.188094 0.216868 0.030 Uiso 1 1 calc R U
C15 C 1.2952(5) 1.3336(5) 0.3165(2) 0.0307(14) Uani 1 1 d . .
C16 C 0.6583(6) 0.7567(5) 0.2379(2) 0.0276(13) Uani 1 1 d . .
C17 C 0.6437(5) 0.9046(5) 0.2465(2) 0.0233(12) Uani 1 1 d . .
C18 C 0.5371(5) 0.9521(5) 0.2189(2) 0.0293(13) Uani 1 1 d . .
H18 H 0.466462 0.889748 0.196761 0.035 Uiso 1 1 calc R U
C19 C 0.5339(5) 1.0902(5) 0.2238(2) 0.0285(13) Uani 1 1 d . .
H19 H 0.462571 1.119255 0.203882 0.034 Uiso 1 1 calc R U
C20 C 0.6357(5) 1.1878(5) 0.2581(2) 0.0252(13) Uani 1 1 d . .
C21 C 0.7380(5) 1.1372(5) 0.2881(2) 0.0233(13) Uani 1 1 d . .
C22 C 0.7442(5) 1.0003(5) 0.2818(2) 0.0291(13) Uani 1 1 d . .
H22 H 0.816085 0.970777 0.301230 0.035 Uiso 1 1 calc R U
C23 C 0.6294(6) 1.3387(5) 0.2597(2) 0.0270(13) Uani 1 1 d . .
C24 C 0.8056(5) 1.2928(5) 0.3722(2) 0.0280(13) Uani 1 1 d . .
C25 C 0.6844(6) 1.2564(6) 0.3922(2) 0.0417(16) Uani 1 1 d . .
H25 H 0.620661 1.181921 0.373341 0.050 Uiso 1 1 calc R U
C26 C 0.6581(6) 1.3327(6) 0.4412(2) 0.0421(16) Uani 1 1 d . .
H26 H 0.576999 1.308065 0.454953 0.051 Uiso 1 1 calc R U
C27 C 0.7517(6) 1.4439(6) 0.4689(2) 0.0333(14) Uani 1 1 d . .
C28 C 0.8716(6) 1.4782(6) 0.4480(2) 0.0409(16) Uani 1 1 d . .
H28 H 0.933838 1.554744 0.466125 0.049 Uiso 1 1 calc R U
C29 C 0.9019(6) 1.4028(5) 0.4011(2) 0.0366(15) Uani 1 1 d . .
H29 H 0.985745 1.424844 0.388854 0.044 Uiso 1 1 calc R U
C30 C 0.7255(6) 1.5306(6) 0.5203(2) 0.0384(15) Uani 1 1 d . .
C31 C 0.8364(8) 0.3537(7) 0.1302(3) 0.072(2) Uani 1 1 d . .
H31 H 0.897027 0.296297 0.139804 0.086 Uiso 1 1 calc R U
C32 C 0.7190(6) 0.5151(7) 0.1328(2) 0.0520(19) Uani 1 1 d . .
H32 H 0.683848 0.594120 0.145178 0.062 Uiso 1 1 calc R U
C33 C 0.7620(9) 0.3414(7) 0.0804(3) 0.097(3) Uani 1 1 d . .
H33 H 0.763513 0.274657 0.049869 0.116 Uiso 1 1 calc R U
C34 C 0.5937(6) 0.4732(6) 0.0406(2) 0.0417(16) Uani 1 1 d . .
C35 C 0.5683(6) 0.3903(7) -0.0103(2) 0.0550(19) Uani 1 1 d . .
H35 H 0.612914 0.314963 -0.017513 0.066 Uiso 1 1 calc R U
C36 C 0.5239(7) 0.5807(7) 0.0508(2) 0.060(2) Uani 1 1 d . .
H36 H 0.538369 0.635297 0.085492 0.072 Uiso 1 1 calc R U
C37 C 0.9541(5) 0.7573(5) 0.3650(2) 0.0262(13) Uani 1 1 d . .
H37 H 0.874963 0.793379 0.355983 0.031 Uiso 1 1 calc R U
C38 C 1.1182(5) 0.6398(5) 0.3615(2) 0.0274(13) Uani 1 1 d . .
H38 H 1.173501 0.577223 0.348648 0.033 Uiso 1 1 calc R U
C39 C 1.1430(5) 0.7230(5) 0.4111(2) 0.0280(13) Uani 1 1 d . .
H39 H 1.216565 0.728465 0.438286 0.034 Uiso 1 1 calc R U
C40 C 1.0180(5) 0.9009(5) 0.4573(2) 0.0294(14) Uani 1 1 d . .
C41 C 0.9721(6) 1.0175(6) 0.4470(2) 0.0419(16) Uani 1 1 d . .
H41 H 0.952616 1.029266 0.411173 0.050 Uiso 1 1 calc R U
C42 C 1.0455(6) 0.8820(5) 0.5103(2) 0.0376(15) Uani 1 1 d . .
H42 H 1.075710 0.802351 0.517269 0.045 Uiso 1 1 calc R U
C43 C 0.3379(6) 0.3462(6) 0.1268(2) 0.0442(17) Uani 1 1 d . .
H43 H 0.401440 0.290233 0.135056 0.053 Uiso 1 1 calc R U
C44 C 0.2115(6) 0.5005(6) 0.1348(2) 0.0471(17) Uani 1 1 d . .
H44 H 0.169009 0.572619 0.149374 0.057 Uiso 1 1 calc R U
C45 C 0.0903(6) 0.4682(6) 0.0406(2) 0.0387(15) Uani 1 1 d . .
C46 C 0.0629(7) 0.3868(7) -0.0099(2) 0.064(2) Uani 1 1 d . .
H46 H 0.104419 0.309472 -0.017345 0.077 Uiso 1 1 calc R U
C47 C 0.0270(7) 0.5805(7) 0.0502(2) 0.063(2) Uani 1 1 d . .
H47 H 0.044649 0.636528 0.084601 0.075 Uiso 1 1 calc R U
C48 C 0.6181(6) 0.6251(5) 0.3670(2) 0.0346(15) Uani 1 1 d . .
H48 H 0.665892 0.553060 0.357534 0.042 Uiso 1 1 calc R U
C49 C 0.6390(5) 0.7102(6) 0.4160(2) 0.0354(15) Uani 1 1 d . .
H49 H 0.702358 0.707297 0.445903 0.042 Uiso 1 1 calc R U
C50 C 0.4769(5) 0.7671(5) 0.3624(2) 0.0313(14) Uani 1 1 d . .
H50 H 0.408327 0.812851 0.349586 0.038 Uiso 1 1 calc R U
C51 C 0.5257(5) 0.9034(5) 0.4568(2) 0.0262(13) Uani 1 1 d . .
C52 C 0.4414(6) 0.9965(6) 0.4478(2) 0.0428(17) Uani 1 1 d . .
H52 H 0.401211 0.995203 0.412386 0.051 Uiso 1 1 calc R U
C53 C 0.5853(6) 0.9072(6) 0.5097(2) 0.0438(17) Uani 1 1 d . .
H53 H 0.643283 0.845116 0.516739 0.053 Uiso 1 1 calc R U
C54 C 0.2654(7) 0.3357(6) 0.0776(2) 0.057(2) Uani 1 1 d . .
H54 H 0.269596 0.272745 0.046284 0.068 Uiso 1 1 calc R U
N1 N 0.1836(5) 0.4356(5) 0.08234(17) 0.0369(12) Uani 1 1 d . .
N2 N 0.3058(5) 0.4505(4) 0.16331(17) 0.0359(12) Uani 1 1 d . .
N3 N 0.8073(5) 0.4634(5) 0.16331(17) 0.0365(12) Uani 1 1 d . .
N4 N 0.6859(5) 0.4425(5) 0.08264(18) 0.0410(13) Uani 1 1 d . .
N5 N 0.5157(4) 0.6605(4) 0.33295(17) 0.0289(11) Uani 1 1 d . .
N6 N 0.5484(4) 0.8023(4) 0.41338(16) 0.0259(11) Uani 1 1 d . .
N7 N 0.9985(4) 0.6614(4) 0.33255(16) 0.0268(11) Uani 1 1 d . .
N8 N 1.0370(4) 0.7975(4) 0.41319(16) 0.0287(11) Uani 1 1 d . .
O1 O 1.0527(3) 0.6837(3) 0.21619(13) 0.0315(9) Uani 1 1 d . .
O2 O 1.2719(4) 0.6965(3) 0.25355(14) 0.0377(10) Uani 1 1 d . .
O3 O 1.2644(3) 1.4158(3) 0.28524(14) 0.0284(9) Uani 1 1 d . .
O4 O 1.3688(4) 1.3676(4) 0.36179(15) 0.0434(11) Uani 1 1 d . .
O5 O 1.1606(3) 0.9373(3) 0.16740(13) 0.0296(9) Uani 1 1 d . .
O6 O 0.6671(4) 1.0045(5) -0.00304(17) 0.0705(15) Uani 1 1 d . .
O7 O 0.5556(4) 0.9672(5) 0.06610(18) 0.0727(15) Uani 1 1 d . .
H7A H 0.492164 0.987260 0.046818 0.109 Uiso 1 1 d R U
O8 O 0.7723(4) 0.7266(3) 0.25357(14) 0.0341(10) Uani 1 1 d . .
O9 O 0.5546(4) 0.6714(3) 0.21311(13) 0.0296(9) Uani 1 1 d . .
O10 O 0.7392(4) 1.4216(3) 0.27752(14) 0.0312(9) Uani 1 1 d . .
O11 O 0.8426(3) 1.2239(3) 0.32535(14) 0.0322(9) Uani 1 1 d . .
O12 O 0.5163(4) 1.3681(3) 0.24303(14) 0.0340(9) Uani 1 1 d . .
O13 O 0.6372(4) 1.4668(4) 0.54643(16) 0.0515(12) Uani 1 1 d . .
H13 H 0.633177 1.515813 0.575729 0.077 Uiso 1 1 d R U
O14 O 0.7834(5) 1.6476(4) 0.53559(16) 0.0600(13) Uani 1 1 d . .
O15 O 0.9984(3) 0.3840(3) 0.24865(14) 0.0362(10) Uani 1 1 d . .
H15A H 1.079422 0.410810 0.261340 0.054 Uiso 1 1 d R U
H15B H 0.966253 0.334690 0.268647 0.054 Uiso 1 1 d R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Mn1 O10 95.95(14) . 1_545
O8 Mn1 O1 90.59(14) . .
O10 Mn1 O1 173.24(13) 1_545 .
O8 Mn1 N3 96.93(15) . .
O10 Mn1 N3 89.99(15) 1_545 .
O1 Mn1 N3 87.50(15) . .
O8 Mn1 O15 175.01(14) . .
O10 Mn1 O15 79.33(13) 1_545 .
O1 Mn1 O15 94.18(13) . .
N3 Mn1 O15 84.78(15) . .
O8 Mn1 N7 87.65(14) . .
O10 Mn1 N7 95.09(14) 1_545 .
O1 Mn1 N7 86.88(14) . .
N3 Mn1 N7 172.79(17) . .
O15 Mn1 N7 91.12(14) . .
O12 Mn2 O9 96.82(13) 1_545 .
O12 Mn2 O3 83.34(13) 1_545 1_445
O9 Mn2 O3 179.17(13) . 1_445
O12 Mn2 O2 170.34(14) 1_545 1_455
O9 Mn2 O2 91.00(13) . 1_455
O3 Mn2 O2 88.75(14) 1_445 1_455
O12 Mn2 N5 99.31(14) 1_545 .
O9 Mn2 N5 88.28(14) . .
O3 Mn2 N5 92.49(14) 1_445 .
O2 Mn2 N5 86.53(14) 1_455 .
O12 Mn2 N2 85.76(15) 1_545 .
O9 Mn2 N2 87.17(15) . .
O3 Mn2 N2 92.04(15) 1_445 .
O2 Mn2 N2 89.00(15) 1_455 .
N5 Mn2 N2 173.56(16) . .
O6 C1 O7 122.8(6) . .
O6 C1 C2 121.8(6) . .
O7 C1 C2 115.4(6) . .
C7 C2 C3 118.3(5) . .
C7 C2 C1 120.0(6) . .
C3 C2 C1 121.7(6) . .
C2 C3 C4 120.1(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.0(6) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.1(5) . .
C4 C5 O5 122.6(5) . .
C6 C5 O5 117.3(5) . .
C5 C6 C7 119.0(6) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C2 C7 C6 122.4(6) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
O2 C8 O1 127.0(5) . .
O2 C8 C9 115.6(5) . .
O1 C8 C9 117.4(5) . .
C10 C9 C11 117.0(5) . .
C10 C9 C8 123.8(5) . .
C11 C9 C8 119.1(4) . .
C14 C10 C9 122.0(5) . .
C14 C10 O5 119.4(5) . .
C9 C10 O5 118.2(4) . .
C12 C11 C9 120.9(5) . .
C12 C11 H11 119.5 . .
C9 C11 H11 119.5 . .
C11 C12 C13 120.1(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.5(5) . .
C14 C13 C15 120.7(5) . .
C12 C13 C15 119.7(5) . .
C10 C14 C13 120.2(5) . .
C10 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
O4 C15 O3 125.1(5) . .
O4 C15 C13 117.0(5) . .
O3 C15 C13 117.9(5) . .
O8 C16 O9 124.9(5) . .
O8 C16 C17 118.0(5) . .
O9 C16 C17 117.0(5) . .
C18 C17 C22 118.1(5) . .
C18 C17 C16 122.6(5) . .
C22 C17 C16 119.3(5) . .
C19 C18 C17 121.1(5) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 121.5(5) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C21 C20 C19 116.4(4) . .
C21 C20 C23 124.8(4) . .
C19 C20 C23 118.8(4) . .
C22 C21 C20 122.1(5) . .
C22 C21 O11 115.8(4) . .
C20 C21 O11 122.0(4) . .
C21 C22 C17 120.6(5) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
O12 C23 O10 126.5(5) . .
O12 C23 C20 116.6(5) . .
O10 C23 C20 116.9(5) . .
O11 C24 C25 124.3(5) . .
O11 C24 C29 115.7(5) . .
C25 C24 C29 120.0(5) . .
C24 C25 C26 119.5(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C27 C26 C25 120.4(6) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 118.9(5) . .
C26 C27 C30 122.1(6) . .
C28 C27 C30 119.0(5) . .
C29 C28 C27 121.9(5) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C28 C29 C24 119.2(6) . .
C28 C29 H29 120.4 . .
C24 C29 H29 120.4 . .
O14 C30 O13 124.7(6) . .
O14 C30 C27 121.7(6) . .
O13 C30 C27 113.6(5) . .
N3 C31 C33 108.3(6) . .
N3 C31 H31 125.9 . .
C33 C31 H31 125.9 . .
N3 C32 N4 112.7(5) . .
N3 C32 H32 123.6 . .
N4 C32 H32 123.6 . .
N4 C33 C31 108.2(6) . .
N4 C33 H33 125.9 . .
C31 C33 H33 125.9 . .
C36 C34 C35 119.1(5) . .
C36 C34 N4 120.6(5) . .
C35 C34 N4 120.2(5) . .
C34 C35 C36 119.9(6) . 2_665
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 2_665 .
C34 C36 C35 120.9(6) . 2_665
C34 C36 H36 119.5 . .
C35 C36 H36 119.5 2_665 .
N7 C37 N8 111.8(5) . .
N7 C37 H37 124.1 . .
N8 C37 H37 124.1 . .
C39 C38 N7 110.1(5) . .
C39 C38 H38 125.0 . .
N7 C38 H38 125.0 . .
C38 C39 N8 105.8(4) . .
C38 C39 H39 127.1 . .
N8 C39 H39 127.1 . .
C41 C40 C42 120.2(5) . .
C41 C40 N8 120.2(5) . .
C42 C40 N8 119.6(5) . .
C40 C41 C42 120.2(5) . 2_776
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 2_776 .
C40 C42 C41 119.6(5) . 2_776
C40 C42 H42 120.2 . .
C41 C42 H42 120.2 2_776 .
C54 C43 N2 110.7(5) . .
C54 C43 H43 124.7 . .
N2 C43 H43 124.7 . .
N2 C44 N1 112.6(5) . .
N2 C44 H44 123.7 . .
N1 C44 H44 123.7 . .
C46 C45 C47 118.5(5) . .
C46 C45 N1 120.2(5) . .
C47 C45 N1 121.3(5) . .
C45 C46 C47 119.9(5) . 2_565
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 2_565 .
C45 C47 C46 121.6(5) . 2_565
C45 C47 H47 119.2 . .
C46 C47 H47 119.2 2_565 .
C49 C48 N5 110.1(5) . .
C49 C48 H48 125.0 . .
N5 C48 H48 125.0 . .
C48 C49 N6 106.9(4) . .
C48 C49 H49 126.6 . .
N6 C49 H49 126.6 . .
N5 C50 N6 112.4(5) . .
N5 C50 H50 123.8 . .
N6 C50 H50 123.8 . .
C52 C51 C53 118.6(5) . .
C52 C51 N6 121.0(5) . .
C53 C51 N6 120.4(5) . .
C51 C52 C53 121.4(5) . 2_676
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 2_676 .
C51 C53 C52 120.0(5) . 2_676
C51 C53 H53 120.0 . .
C52 C53 H53 120.0 2_676 .
C43 C54 N1 106.9(5) . .
C43 C54 H54 126.6 . .
N1 C54 H54 126.6 . .
C44 N1 C54 105.5(4) . .
C44 N1 C45 126.3(5) . .
C54 N1 C45 128.1(5) . .
C44 N2 C43 104.3(5) . .
C44 N2 Mn2 125.9(4) . .
C43 N2 Mn2 129.1(4) . .
C32 N3 C31 105.3(5) . .
C32 N3 Mn1 122.3(4) . .
C31 N3 Mn1 132.2(4) . .
C32 N4 C33 105.4(5) . .
C32 N4 C34 125.6(5) . .
C33 N4 C34 129.0(5) . .
C50 N5 C48 104.9(4) . .
C50 N5 Mn2 126.3(4) . .
C48 N5 Mn2 128.2(3) . .
C50 N6 C49 105.8(4) . .
C50 N6 C51 127.2(4) . .
C49 N6 C51 126.7(4) . .
C37 N7 C38 105.1(4) . .
C37 N7 Mn1 123.6(4) . .
C38 N7 Mn1 131.3(3) . .
C37 N8 C39 107.2(4) . .
C37 N8 C40 125.8(5) . .
C39 N8 C40 127.0(4) . .
C8 O1 Mn1 127.6(3) . .
C8 O2 Mn2 157.6(3) . 1_655
C15 O3 Mn2 125.4(3) . 1_665
C5 O5 C10 115.3(4) . .
C1 O7 H7A 109.5 . .
C16 O8 Mn1 143.1(3) . .
C16 O9 Mn2 126.7(3) . .
C23 O10 Mn1 139.7(3) . 1_565
C24 O11 C21 117.3(4) . .
C23 O12 Mn2 138.9(3) . 1_565
C30 O13 H13 109.5 . .
Mn1 O15 H15A 109.5 . .
Mn1 O15 H15B 110.2 . .
H15A O15 H15B 106.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O8 2.139(3) .
Mn1 O10 2.175(4) 1_545
Mn1 O1 2.212(4) .
Mn1 N3 2.214(4) .
Mn1 O15 2.218(3) .
Mn1 N7 2.252(4) .
Mn2 O12 2.168(3) 1_545
Mn2 O9 2.172(4) .
Mn2 O3 2.175(3) 1_445
Mn2 O2 2.193(4) 1_455
Mn2 N5 2.272(4) .
Mn2 N2 2.279(4) .
C1 O6 1.225(7) .
C1 O7 1.300(7) .
C1 C2 1.474(7) .
C2 C7 1.349(8) .
C2 C3 1.376(7) .
C3 C4 1.398(7) .
C3 H3 0.9300 .
C4 C5 1.359(7) .
C4 H4 0.9300 .
C5 C6 1.364(7) .
C5 O5 1.376(6) .
C6 C7 1.384(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O2 1.245(6) .
C8 O1 1.265(6) .
C8 C9 1.512(7) .
C9 C10 1.386(7) .
C9 C11 1.411(6) .
C10 C14 1.371(6) .
C10 O5 1.412(5) .
C11 C12 1.378(7) .
C11 H11 0.9300 .
C12 C13 1.385(7) .
C12 H12 0.9300 .
C13 C14 1.378(6) .
C13 C15 1.503(7) .
C14 H14 0.9300 .
C15 O4 1.247(6) .
C15 O3 1.278(6) .
C16 O8 1.250(6) .
C16 O9 1.268(6) .
C16 C17 1.494(7) .
C17 C18 1.384(6) .
C17 C22 1.396(6) .
C18 C19 1.377(6) .
C18 H18 0.9300 .
C19 C20 1.402(6) .
C19 H19 0.9300 .
C20 C21 1.400(6) .
C20 C23 1.520(7) .
C21 C22 1.368(6) .
C21 O11 1.402(5) .
C22 H22 0.9300 .
C23 O12 1.245(6) .
C23 O10 1.262(6) .
C24 O11 1.373(6) .
C24 C25 1.381(7) .
C24 C29 1.392(7) .
C25 C26 1.404(7) .
C25 H25 0.9300 .
C26 C27 1.377(7) .
C26 H26 0.9300 .
C27 C28 1.378(7) .
C27 C30 1.497(8) .
C28 C29 1.373(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O14 1.212(6) .
C30 O13 1.314(6) .
C31 N3 1.347(7) .
C31 C33 1.357(8) .
C31 H31 0.9300 .
C32 N3 1.318(6) .
C32 N4 1.324(6) .
C32 H32 0.9300 .
C33 N4 1.344(7) .
C33 H33 0.9300 .
C34 C36 1.365(8) .
C34 C35 1.376(7) .
C34 N4 1.422(6) .
C35 C36 1.388(7) 2_665
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 N7 1.309(6) .
C37 N8 1.350(6) .
C37 H37 0.9300 .
C38 C39 1.353(6) .
C38 N7 1.385(6) .
C38 H38 0.9300 .
C39 N8 1.373(6) .
C39 H39 0.9300 .
C40 C41 1.369(7) .
C40 C42 1.378(7) .
C40 N8 1.431(6) .
C41 C42 1.385(7) 2_776
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C54 1.338(7) .
C43 N2 1.366(6) .
C43 H43 0.9300 .
C44 N2 1.321(6) .
C44 N1 1.345(6) .
C44 H44 0.9300 .
C45 C46 1.363(7) .
C45 C47 1.364(7) .
C45 N1 1.431(6) .
C46 C47 1.386(7) 2_565
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.350(6) .
C48 N5 1.379(6) .
C48 H48 0.9300 .
C49 N6 1.382(6) .
C49 H49 0.9300 .
C50 N5 1.322(6) .
C50 N6 1.356(6) .
C50 H50 0.9300 .
C51 C52 1.368(7) .
C51 C53 1.385(7) .
C51 N6 1.417(6) .
C52 C53 1.388(7) 2_676
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 N1 1.374(7) .
C54 H54 0.9300 .
O7 H7A 0.8200 .
O13 H13 0.8200 .
O15 H15A 0.8200 .
O15 H15B 0.8236 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15B O11 0.82 2.31 3.121(5) 168.6 1_545
O15 H15A O3 0.82 1.86 2.651(5) 162.8 1_545
O13 H13 O4 0.82 1.79 2.612(5) 176.0 2_786
O7 H7A O6 0.82 1.84 2.648(6) 168.1 2_675
C53 H53 O14 0.93 2.65 3.578(7) 173.6 1_545
C50 H50 O2 0.93 2.62 3.131(6) 115.0 1_455
C49 H49 O14 0.93 2.51 3.376(7) 156.1 1_545
C48 H48 O10 0.93 2.45 3.220(6) 140.5 1_545
C44 H44 O1 0.93 2.35 3.205(7) 152.3 1_455
C39 H39 O13 0.93 2.65 3.295(6) 127.0 2_776
C38 H38 O3 0.93 2.41 3.297(6) 159.2 1_545
C37 H37 O8 0.93 2.59 3.098(6) 114.5 .
C32 H32 O9 0.93 2.34 3.089(7) 137.7 .
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_4
O6 C1 C2 C7 2.2(10) .
O7 C1 C2 C7 -175.8(6) .
O6 C1 C2 C3 -177.6(7) .
O7 C1 C2 C3 4.4(9) .
C7 C2 C3 C4 0.4(10) .
C1 C2 C3 C4 -179.8(6) .
C2 C3 C4 C5 -1.2(11) .
C3 C4 C5 C6 1.3(10) .
C3 C4 C5 O5 -177.8(6) .
C4 C5 C6 C7 -0.6(10) .
O5 C5 C6 C7 178.6(6) .
C3 C2 C7 C6 0.3(11) .
C1 C2 C7 C6 -179.5(6) .
C5 C6 C7 C2 -0.2(11) .
O2 C8 C9 C10 112.2(6) .
O1 C8 C9 C10 -67.8(7) .
O2 C8 C9 C11 -63.4(6) .
O1 C8 C9 C11 116.7(5) .
C11 C9 C10 C14 4.0(7) .
C8 C9 C10 C14 -171.7(5) .
C11 C9 C10 O5 177.1(4) .
C8 C9 C10 O5 1.4(7) .
C10 C9 C11 C12 -4.4(7) .
C8 C9 C11 C12 171.4(5) .
C9 C11 C12 C13 0.4(8) .
C11 C12 C13 C14 4.2(8) .
C11 C12 C13 C15 -171.4(5) .
C9 C10 C14 C13 0.6(8) .
O5 C10 C14 C13 -172.5(4) .
C12 C13 C14 C10 -4.7(7) .
C15 C13 C14 C10 170.9(5) .
C14 C13 C15 O4 -154.6(5) .
C12 C13 C15 O4 21.0(7) .
C14 C13 C15 O3 23.7(7) .
C12 C13 C15 O3 -160.7(5) .
O8 C16 C17 C18 162.8(5) .
O9 C16 C17 C18 -14.5(8) .
O8 C16 C17 C22 -14.3(7) .
O9 C16 C17 C22 168.4(5) .
C22 C17 C18 C19 3.5(8) .
C16 C17 C18 C19 -173.6(5) .
C17 C18 C19 C20 -2.1(8) .
C18 C19 C20 C21 -1.7(8) .
C18 C19 C20 C23 177.4(5) .
C19 C20 C21 C22 4.1(8) .
C23 C20 C21 C22 -174.8(5) .
C19 C20 C21 O11 -177.5(5) .
C23 C20 C21 O11 3.5(8) .
C20 C21 C22 C17 -2.8(8) .
O11 C21 C22 C17 178.7(4) .
C18 C17 C22 C21 -1.1(8) .
C16 C17 C22 C21 176.1(5) .
C21 C20 C23 O12 -161.3(5) .
C19 C20 C23 O12 19.8(7) .
C21 C20 C23 O10 19.0(8) .
C19 C20 C23 O10 -159.9(5) .
O11 C24 C25 C26 178.7(5) .
C29 C24 C25 C26 1.3(8) .
C24 C25 C26 C27 0.6(9) .
C25 C26 C27 C28 -0.4(9) .
C25 C26 C27 C30 177.9(5) .
C26 C27 C28 C29 -1.8(9) .
C30 C27 C28 C29 179.9(5) .
C27 C28 C29 C24 3.6(8) .
O11 C24 C29 C28 179.0(5) .
C25 C24 C29 C28 -3.3(8) .
C26 C27 C30 O14 -157.3(6) .
C28 C27 C30 O14 21.0(8) .
C26 C27 C30 O13 23.7(7) .
C28 C27 C30 O13 -158.0(5) .
N3 C31 C33 N4 -0.6(10) .
C36 C34 C35 C36 2.1(11) 2_665
N4 C34 C35 C36 178.7(6) 2_665
C35 C34 C36 C35 -2.1(11) 2_665
N4 C34 C36 C35 -178.7(6) 2_665
N7 C38 C39 N8 0.0(6) .
C42 C40 C41 C42 0.8(10) 2_776
N8 C40 C41 C42 -179.6(5) 2_776
C41 C40 C42 C41 -0.8(10) 2_776
N8 C40 C42 C41 179.6(5) 2_776
C47 C45 C46 C47 0.3(12) 2_565
N1 C45 C46 C47 -179.6(6) 2_565
C46 C45 C47 C46 -0.3(12) 2_565
N1 C45 C47 C46 179.6(6) 2_565
N5 C48 C49 N6 -0.2(6) .
C53 C51 C52 C53 -0.3(10) 2_676
N6 C51 C52 C53 177.7(5) 2_676
C52 C51 C53 C52 0.3(10) 2_676
N6 C51 C53 C52 -177.7(5) 2_676
N2 C43 C54 N1 -0.2(8) .
N2 C44 N1 C54 0.9(7) .
N2 C44 N1 C45 -177.7(5) .
C43 C54 N1 C44 -0.4(7) .
C43 C54 N1 C45 178.2(6) .
C46 C45 N1 C44 -174.4(6) .
C47 C45 N1 C44 5.6(10) .
C46 C45 N1 C54 7.2(10) .
C47 C45 N1 C54 -172.7(6) .
N1 C44 N2 C43 -1.0(7) .
N1 C44 N2 Mn2 170.4(4) .
C54 C43 N2 C44 0.7(7) .
C54 C43 N2 Mn2 -170.3(4) .
N4 C32 N3 C31 2.3(8) .
N4 C32 N3 Mn1 178.4(4) .
C33 C31 N3 C32 -1.0(9) .
C33 C31 N3 Mn1 -176.5(5) .
N3 C32 N4 C33 -2.7(8) .
N3 C32 N4 C34 -179.8(5) .
C31 C33 N4 C32 1.9(9) .
C31 C33 N4 C34 178.9(6) .
C36 C34 N4 C32 -4.1(10) .
C35 C34 N4 C32 179.4(6) .
C36 C34 N4 C33 179.5(7) .
C35 C34 N4 C33 3.0(11) .
N6 C50 N5 C48 0.0(6) .
N6 C50 N5 Mn2 171.3(3) .
C49 C48 N5 C50 0.1(6) .
C49 C48 N5 Mn2 -171.0(4) .
N5 C50 N6 C49 -0.1(6) .
N5 C50 N6 C51 -174.3(5) .
C48 C49 N6 C50 0.1(6) .
C48 C49 N6 C51 174.4(5) .
C52 C51 N6 C50 -12.7(8) .
C53 C51 N6 C50 165.2(5) .
C52 C51 N6 C49 174.3(5) .
C53 C51 N6 C49 -7.8(8) .
N8 C37 N7 C38 -0.7(6) .
N8 C37 N7 Mn1 178.8(3) .
C39 C38 N7 C37 0.4(6) .
C39 C38 N7 Mn1 -179.0(3) .
N7 C37 N8 C39 0.7(6) .
N7 C37 N8 C40 179.5(4) .
C38 C39 N8 C37 -0.4(6) .
C38 C39 N8 C40 -179.2(5) .
C41 C40 N8 C37 -39.0(8) .
C42 C40 N8 C37 140.6(6) .
C41 C40 N8 C39 139.6(6) .
C42 C40 N8 C39 -40.8(8) .
O2 C8 O1 Mn1 78.4(7) .
C9 C8 O1 Mn1 -101.6(5) .
O1 C8 O2 Mn2 18.0(13) 1_655
C9 C8 O2 Mn2 -162.0(7) 1_655
O4 C15 O3 Mn2 61.0(7) 1_665
C13 C15 O3 Mn2 -117.2(4) 1_665
C4 C5 O5 C10 -40.1(7) .
C6 C5 O5 C10 140.8(5) .
C14 C10 O5 C5 -75.9(6) .
C9 C10 O5 C5 110.8(5) .
O9 C16 O8 Mn1 9.0(10) .
C17 C16 O8 Mn1 -168.1(4) .
O8 C16 O9 Mn2 80.7(6) .
C17 C16 O9 Mn2 -102.2(5) .
O12 C23 O10 Mn1 -66.6(8) 1_565
C20 C23 O10 Mn1 113.1(5) 1_565
C25 C24 O11 C21 18.5(7) .
C29 C24 O11 C21 -163.9(4) .
C22 C21 O11 C24 -112.6(5) .
C20 C21 O11 C24 69.0(6) .
O10 C23 O12 Mn2 -19.9(9) 1_565
C20 C23 O12 Mn2 160.4(4) 1_565
