#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220012.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_7220012
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C74 H52 Mn3 N4 O18'
_chemical_formula_sum            'C74 H52 Mn3 N4 O18'
_chemical_formula_weight         1450.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.579(5)
_cell_angle_beta                 107.948(6)
_cell_angle_gamma                100.603(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4290(7)
_cell_length_b                   12.3780(8)
_cell_length_c                   12.7660(9)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2248
_cell_measurement_theta_min      3.3170
_cell_volume                     1632.1(2)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.8702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             743
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                3612
_reflns_number_total             5953
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_original_cell_volume        1632.05(19)
_cod_database_code               7220012
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.0000 0.0407(3) Uani 1 2 d S . .
Mn2 Mn 0.20821(7) 0.34993(7) -0.27100(7) 0.0396(3) Uani 1 1 d . . .
C1 C 0.4434(6) 0.4646(5) -0.2676(5) 0.0437(14) Uani 1 1 d . . .
C2 C 0.5414(5) 0.5305(4) -0.3019(4) 0.0382(13) Uani 1 1 d . . .
C3 C 0.6661(6) 0.5278(6) -0.2591(6) 0.0612(18) Uani 1 1 d . . .
H3 H 0.6918 0.4861 -0.2065 0.073 Uiso 1 1 calc R . .
C4 C 0.7523(6) 0.5880(7) -0.2956(7) 0.081(2) Uani 1 1 d . . .
H4 H 0.8364 0.5839 -0.2693 0.097 Uiso 1 1 calc R . .
C5 C 0.7188(6) 0.6536(6) -0.3693(6) 0.0652(19) Uani 1 1 d . . .
H5 H 0.7792 0.6944 -0.3921 0.078 Uiso 1 1 calc R . .
C6 C 0.5940(5) 0.6583(5) -0.4089(5) 0.0405(13) Uani 1 1 d . . .
C7 C 0.5046(5) 0.5933(4) -0.3794(4) 0.0368(13) Uani 1 1 d . . .
H7 H 0.4191 0.5914 -0.4117 0.044 Uiso 1 1 calc R . .
C8 C 0.4546(6) 0.7655(5) -0.4912(6) 0.0556(17) Uani 1 1 d . . .
H8A H 0.4283 0.7588 -0.4269 0.067 Uiso 1 1 calc R . .
H8B H 0.3867 0.7185 -0.5602 0.067 Uiso 1 1 calc R . .
C9 C 0.4814(5) 0.8873(4) -0.4968(4) 0.0357(12) Uani 1 1 d . . .
C10 C 0.4415(5) 0.9145(5) -0.6003(4) 0.0376(13) Uani 1 1 d . . .
C11 C 0.4588(5) 1.0275(5) -0.6030(4) 0.0404(14) Uani 1 1 d . . .
C12 C 0.3854(5) 0.8221(5) -0.7091(4) 0.0491(16) Uani 1 1 d . . .
H12A H 0.4078 0.8484 -0.7691 0.059 Uiso 1 1 calc R . .
H12B H 0.4178 0.7562 -0.6990 0.059 Uiso 1 1 calc R . .
C13 C 0.1836(5) 0.7282(5) -0.8467(5) 0.0485(15) Uani 1 1 d . . .
C14 C 0.0550(6) 0.7198(6) -0.8832(6) 0.074(2) Uani 1 1 d . . .
H14 H 0.0191 0.7564 -0.8354 0.088 Uiso 1 1 calc R . .
C15 C -0.0196(7) 0.6564(8) -0.9919(7) 0.113(4) Uani 1 1 d . . .
H15 H -0.1062 0.6522 -1.0191 0.135 Uiso 1 1 calc R . .
C16 C 0.0333(6) 0.5990(7) -1.0606(6) 0.099(3) Uani 1 1 d . . .
H16 H -0.0187 0.5535 -1.1325 0.119 Uiso 1 1 calc R . .
C17 C 0.1612(5) 0.6080(5) -1.0244(5) 0.0578(18) Uani 1 1 d . . .
C18 C 0.2364(5) 0.6726(5) -0.9163(4) 0.0436(14) Uani 1 1 d . . .
H18 H 0.3234 0.6787 -0.8903 0.052 Uiso 1 1 calc R . .
C19 C 0.2193(6) 0.5411(5) -1.0944(5) 0.0520(16) Uani 1 1 d . . .
C20 C 0.4099(9) 1.0593(7) -0.7138(5) 0.077(2) Uani 1 1 d . . .
O9 O 0.4797(7) 1.0549(6) -0.7748(5) 0.058(2) Uani 0.598(6) 1 d P A 1
C21 C 0.4206(11) 1.0569(11) -0.8875(10) 0.073(4) Uani 0.598(6) 1 d PU A 1
C22 C 0.3815(15) 0.9485(14) -0.9694(14) 0.109(5) Uani 0.598(6) 1 d PU A 1
C23 C 0.3207(17) 0.9467(16) -1.0868(16) 0.127(6) Uani 0.598(6) 1 d PU A 1
C24 C 0.2922(13) 1.0449(13) -1.1140(12) 0.097(5) Uani 0.598(6) 1 d PU A 1
C25 C 0.3427(10) 1.1519(10) -1.0312(9) 0.061(3) Uani 0.598(6) 1 d PU A 1
C26 C 0.4052(10) 1.1575(9) -0.9158(7) 0.054(3) Uani 0.598(6) 1 d P A 1
O9' O 0.3114(13) 1.0461(11) -0.7547(11) 0.079(4) Uiso 0.402(6) 1 d P A 2
C21' C 0.2521(15) 1.0622(13) -0.8680(10) 0.086(6) Uiso 0.402(6) 1 d PG A 2
C22' C 0.1383(15) 0.9845(12) -0.9390(15) 0.155(11) Uiso 0.402(6) 1 d PG A 2
C23' C 0.0803(12) 0.9926(13) -1.0493(14) 0.159(12) Uiso 0.402(6) 1 d PG A 2
C24' C 0.1361(13) 1.0786(13) -1.0885(9) 0.107(8) Uiso 0.402(6) 1 d PG A 2
C25' C 0.2499(12) 1.1563(10) -1.0175(10) 0.055(4) Uiso 0.402(6) 1 d PG A 2
C26' C 0.3079(10) 1.1482(10) -0.9073(9) 0.067(5) Uiso 0.402(6) 1 d PG A 2
C27 C 0.3148(7) 1.2585(6) -1.0612(5) 0.0647(19) Uani 1 1 d . . .
C28 C 0.2440(6) 0.1167(6) -0.3964(7) 0.068(2) Uani 1 1 d . . .
H28 H 0.3112 0.1310 -0.3279 0.082 Uiso 1 1 calc R . .
C29 C 0.2236(8) 0.0212(6) -0.4803(9) 0.087(3) Uani 1 1 d . . .
H29 H 0.2732 -0.0302 -0.4674 0.104 Uiso 1 1 calc R . .
C30 C 0.1300(9) 0.0030(7) -0.5821(9) 0.098(3) Uani 1 1 d . . .
H30 H 0.1170 -0.0591 -0.6417 0.117 Uiso 1 1 calc R . .
C31 C 0.0566(7) 0.0754(7) -0.5958(6) 0.077(2) Uani 1 1 d . . .
H31 H -0.0101 0.0624 -0.6644 0.093 Uiso 1 1 calc R . .
C32 C 0.0796(6) 0.1707(5) -0.5073(5) 0.0516(16) Uani 1 1 d . . .
C33 C 0.0002(6) 0.2511(5) -0.5142(5) 0.0521(16) Uani 1 1 d . . .
C34 C -0.0926(7) 0.2536(8) -0.6155(6) 0.085(3) Uani 1 1 d . . .
H34 H -0.1058 0.2029 -0.6840 0.102 Uiso 1 1 calc R . .
C35 C -0.1634(8) 0.3317(9) -0.6123(8) 0.103(3) Uani 1 1 d . . .
H35 H -0.2247 0.3343 -0.6788 0.123 Uiso 1 1 calc R . .
C36 C -0.1440(7) 0.4040(7) -0.5135(8) 0.086(3) Uani 1 1 d . . .
H36 H -0.1922 0.4565 -0.5096 0.104 Uiso 1 1 calc R . .
C37 C -0.0516(6) 0.3986(6) -0.4185(6) 0.068(2) Uani 1 1 d . . .
H37 H -0.0382 0.4492 -0.3498 0.081 Uiso 1 1 calc R . .
N1 N 0.1731(4) 0.1891(4) -0.4084(4) 0.0498(13) Uani 1 1 d . . .
N2 N 0.0209(4) 0.3252(4) -0.4179(4) 0.0485(13) Uani 1 1 d . . .
O1 O 0.4752(4) 0.4240(3) -0.1834(3) 0.0553(11) Uani 1 1 d . . .
O2 O 0.3282(4) 0.4497(3) -0.3293(3) 0.0530(11) Uani 1 1 d . . .
O3 O 0.5682(4) 0.7288(3) -0.4790(3) 0.0517(10) Uani 1 1 d . . .
O4 O 0.1472(4) 0.4736(4) -1.1862(4) 0.0792(16) Uani 1 1 d . . .
O5 O 0.3361(4) 0.5580(4) -1.0592(4) 0.0667(13) Uani 1 1 d . . .
O6 O 0.2507(4) 0.7931(3) -0.7384(3) 0.0536(11) Uani 1 1 d . . .
O7 O 0.3916(4) 1.3424(4) -0.9953(3) 0.0635(12) Uani 1 1 d . . .
O8 O 0.2385(4) 1.2511(4) -1.1593(4) 0.0784(15) 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'
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'
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
O5 Mn1 O5 180.00 2_664 1_556
O5 Mn1 O7 92.14(18) 2_664 2_674
O5 Mn1 O7 87.86(18) 1_556 2_674
O5 Mn1 O7 87.86(18) 2_664 1_546
O5 Mn1 O7 92.14(18) 1_556 1_546
O7 Mn1 O7 180.0 2_674 1_546
O5 Mn1 O1 91.21(16) 2_664 .
O5 Mn1 O1 88.79(16) 1_556 .
O7 Mn1 O1 90.15(15) 2_674 .
O7 Mn1 O1 89.85(15) 1_546 .
O5 Mn1 O1 88.79(16) 2_664 2_665
O5 Mn1 O1 91.21(16) 1_556 2_665
O7 Mn1 O1 89.85(15) 2_674 2_665
O7 Mn1 O1 90.15(15) 1_546 2_665
O1 Mn1 O1 180.0 . 2_665
O8 Mn2 O4 100.9(2) 1_546 1_556
O8 Mn2 O2 133.04(18) 1_546 .
O4 Mn2 O2 100.1(2) 1_556 .
O8 Mn2 N1 86.02(19) 1_546 .
O4 Mn2 N1 152.44(17) 1_556 .
O2 Mn2 N1 94.05(17) . .
O8 Mn2 N2 125.35(18) 1_546 .
O4 Mn2 N2 84.49(17) 1_556 .
O2 Mn2 N2 98.09(17) . .
N1 Mn2 N2 70.11(18) . .
O1 C1 O2 122.6(6) . .
O1 C1 C2 120.6(5) . .
O2 C1 C2 116.7(5) . .
C3 C2 C7 120.2(5) . .
C3 C2 C1 120.8(5) . .
C7 C2 C1 119.0(5) . .
C2 C3 C4 118.4(6) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 122.3(6) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 118.6(6) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 O3 124.4(5) . .
C7 C6 C5 120.2(5) . .
O3 C6 C5 115.4(5) . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O3 C8 C9 108.2(5) . .
O3 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
O3 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C10 C9 C11 120.2(5) . 2_674
C10 C9 C8 120.5(5) . .
C11 C9 C8 119.3(5) 2_674 .
C9 C10 C11 119.7(5) . .
C9 C10 C12 120.1(5) . .
C11 C10 C12 120.2(5) . .
C10 C11 C9 120.2(4) . 2_674
C10 C11 C20 120.7(5) . .
C9 C11 C20 119.1(5) 2_674 .
O6 C12 C10 107.7(4) . .
O6 C12 H12A 110.2 . .
C10 C12 H12A 110.2 . .
O6 C12 H12B 110.2 . .
C10 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
O6 C13 C18 124.2(5) . .
O6 C13 C14 115.0(5) . .
C18 C13 C14 120.8(5) . .
C15 C14 C13 118.7(6) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 120.3(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.9(6) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 118.9(6) . .
C16 C17 C19 121.8(5) . .
C18 C17 C19 119.0(5) . .
C13 C18 C17 120.3(5) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
O5 C19 O4 123.9(6) . .
O5 C19 C17 118.2(5) . .
O4 C19 C17 117.9(5) . .
O9' C20 O9 118.5(10) . .
O9' C20 C11 119.7(12) . .
O9 C20 C11 115.5(7) . .
C20 O9 C21 115.0(8) . .
C26 C21 C22 123.9(12) . .
C26 C21 O9 121.2(10) . .
C22 C21 O9 114.9(12) . .
C23 C22 C21 116.8(15) . .
C24 C23 C22 119.4(16) . .
C23 C24 C25 121.0(14) . .
C26 C25 C24 120.3(11) . .
C26 C25 C27 118.0(9) . .
C24 C25 C27 121.1(10) . .
C21 C26 C25 117.7(10) . .
C20 O9' C21' 124.5(14) . .
C22' C21' C26' 120.0 . .
C22' C21' O9' 117.4(12) . .
C26' C21' O9' 122.5(12) . .
C23' C22' C21' 120.0 . .
C24' C23' C22' 120.0 . .
C23' C24' C25' 120.0 . .
C26' C25' C24' 120.0 . .
C26' C25' C27 119.4(9) . .
C24' C25' C27 120.6(9) . .
C25' C26' C21' 120.0 . .
O7 C27 O8 127.1(6) . .
O7 C27 C25 111.8(6) . .
O8 C27 C25 118.8(7) . .
O7 C27 C25' 121.5(7) . .
O8 C27 C25' 106.1(7) . .
C25 C27 C25' 42.4(6) . .
N1 C28 C29 123.0(7) . .
N1 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C30 C29 C28 118.7(8) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C29 C30 C31 119.1(8) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C30 C31 C32 120.1(8) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
N1 C32 C31 120.4(7) . .
N1 C32 C33 116.2(5) . .
C31 C32 C33 123.3(6) . .
N2 C33 C34 120.1(7) . .
N2 C33 C32 115.8(5) . .
C34 C33 C32 124.1(6) . .
C35 C34 C33 119.4(7) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C36 C35 C34 119.9(7) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 118.1(8) . .
C35 C36 H36 121.0 . .
C37 C36 H36 121.0 . .
N2 C37 C36 124.1(7) . .
N2 C37 H37 117.9 . .
C36 C37 H37 117.9 . .
C28 N1 C32 118.5(6) . .
C28 N1 Mn2 123.4(5) . .
C32 N1 Mn2 118.0(4) . .
C33 N2 C37 118.4(5) . .
C33 N2 Mn2 117.3(4) . .
C37 N2 Mn2 122.5(4) . .
C1 O1 Mn1 129.0(4) . .
C1 O2 Mn2 110.4(4) . .
C6 O3 C8 116.8(4) . .
C19 O4 Mn2 121.3(4) . 1_554
C19 O5 Mn1 150.4(5) . 1_554
C13 O6 C12 114.9(4) . .
C27 O7 Mn1 138.4(4) . 1_564
C27 O8 Mn2 137.9(4) . 1_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.102(4) 2_664
Mn1 O5 2.102(4) 1_556
Mn1 O7 2.131(4) 2_674
Mn1 O7 2.131(4) 1_546
Mn1 O1 2.266(4) .
Mn1 O1 2.266(4) 2_665
Mn2 O8 2.035(4) 1_546
Mn2 O4 2.062(4) 1_556
Mn2 O2 2.075(4) .
Mn2 N1 2.278(5) .
Mn2 N2 2.294(4) .
C1 O1 1.250(6) .
C1 O2 1.267(6) .
C1 C2 1.486(8) .
C2 C3 1.370(8) .
C2 C7 1.381(7) .
C3 C4 1.372(9) .
C3 H3 0.9300 .
C4 C5 1.365(9) .
C4 H4 0.9300 .
C5 C6 1.375(8) .
C5 H5 0.9300 .
C6 C7 1.371(7) .
C6 O3 1.366(6) .
C7 H7 0.9300 .
C8 O3 1.426(6) .
C8 C9 1.502(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.383(7) .
C9 C11 1.381(7) 2_674
C10 C11 1.385(7) .
C10 C12 1.498(7) .
C11 C9 1.381(7) 2_674
C11 C20 1.505(8) .
C12 O6 1.425(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O6 1.362(6) .
C13 C18 1.374(8) .
C13 C14 1.376(8) .
C14 C15 1.376(9) .
C14 H14 0.9300 .
C15 C16 1.376(10) .
C15 H15 0.9300 .
C16 C17 1.367(8) .
C16 H16 0.9300 .
C17 C18 1.376(7) .
C17 C19 1.491(8) .
C18 H18 0.9300 .
C19 O5 1.232(6) .
C19 O4 1.242(6) .
C20 O9' 1.052(12) .
C20 O9 1.277(10) .
O9 C21 1.395(13) .
C21 C26 1.385(15) .
C21 C22 1.438(18) .
C22 C23 1.44(2) .
C23 C24 1.39(2) .
C24 C25 1.426(17) .
C25 C26 1.407(13) .
C25 C27 1.502(12) .
O9' C21' 1.464(16) .
C21' C22' 1.3900 .
C21' C26' 1.3900 .
C22' C23' 1.3900 .
C23' C24' 1.3900 .
C24' C25' 1.3900 .
C25' C26' 1.3900 .
C25' C27 1.622(12) .
C27 O7 1.202(7) .
C27 O8 1.262(7) .
C28 N1 1.313(8) .
C28 C29 1.370(10) .
C28 H28 0.9300 .
C29 C30 1.354(11) .
C29 H29 0.9300 .
C30 C31 1.335(11) .
C30 H30 0.9300 .
C31 C32 1.396(9) .
C31 H31 0.9300 .
C32 N1 1.327(7) .
C32 C33 1.462(9) .
C33 N2 1.317(7) .
C33 C34 1.407(9) .
C34 C35 1.373(11) .
C34 H34 0.9300 .
C35 C36 1.334(12) .
C35 H35 0.9300 .
C36 C37 1.363(9) .
C36 H36 0.9300 .
C37 N2 1.338(8) .
C37 H37 0.9300 .
O4 Mn2 2.062(4) 1_554
O5 Mn1 2.102(4) 1_554
O7 Mn1 2.131(4) 1_564
O8 Mn2 2.035(4) 1_564
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_4
O1 C1 C2 C3 14.2(8) . .
O2 C1 C2 C3 -163.9(6) . .
O1 C1 C2 C7 -166.9(5) . .
O2 C1 C2 C7 15.0(7) . .
C7 C2 C3 C4 -0.4(10) . .
C1 C2 C3 C4 178.5(6) . .
C2 C3 C4 C5 2.7(12) . .
C3 C4 C5 C6 -0.7(12) . .
C4 C5 C6 C7 -3.5(10) . .
C4 C5 C6 O3 177.8(6) . .
O3 C6 C7 C2 -175.7(5) . .
C5 C6 C7 C2 5.7(8) . .
C3 C2 C7 C6 -3.7(8) . .
C1 C2 C7 C6 177.4(5) . .
O3 C8 C9 C10 101.6(6) . .
O3 C8 C9 C11 -81.3(7) . 2_674
C11 C9 C10 C11 -1.8(9) 2_674 .
C8 C9 C10 C11 175.3(5) . .
C11 C9 C10 C12 175.5(5) 2_674 .
C8 C9 C10 C12 -7.4(8) . .
C9 C10 C11 C9 1.8(9) . 2_674
C12 C10 C11 C9 -175.5(5) . 2_674
C9 C10 C11 C20 -176.6(6) . .
C12 C10 C11 C20 6.1(9) . .
C9 C10 C12 O6 93.4(6) . .
C11 C10 C12 O6 -89.3(6) . .
O6 C13 C14 C15 179.6(7) . .
C18 C13 C14 C15 -1.2(11) . .
C13 C14 C15 C16 2.5(14) . .
C14 C15 C16 C17 -3.0(16) . .
C15 C16 C17 C18 2.1(14) . .
C15 C16 C17 C19 176.1(9) . .
O6 C13 C18 C17 179.5(6) . .
C14 C13 C18 C17 0.4(10) . .
C16 C17 C18 C13 -0.8(11) . .
C19 C17 C18 C13 -175.0(6) . .
C16 C17 C19 O5 176.2(8) . .
C18 C17 C19 O5 -9.8(10) . .
C16 C17 C19 O4 -2.0(11) . .
C18 C17 C19 O4 172.0(6) . .
C10 C11 C20 O9' 71.1(13) . .
C9 C11 C20 O9' -107.3(12) 2_674 .
C10 C11 C20 O9 -80.4(10) . .
C9 C11 C20 O9 101.1(8) 2_674 .
O9' C20 O9 C21 13.1(16) . .
C11 C20 O9 C21 165.0(8) . .
C20 O9 C21 C26 78.4(14) . .
C20 O9 C21 C22 -103.2(12) . .
C26 C21 C22 C23 -1(2) . .
O9 C21 C22 C23 -179.7(13) . .
C21 C22 C23 C24 -6(2) . .
C22 C23 C24 C25 12(3) . .
C23 C24 C25 C26 -10(2) . .
C23 C24 C25 C27 178.4(13) . .
C22 C21 C26 C25 2.8(19) . .
O9 C21 C26 C25 -179.0(10) . .
C24 C25 C26 C21 3.0(18) . .
C27 C25 C26 C21 174.4(10) . .
O9 C20 O9' C21' -22(2) . .
C11 C20 O9' C21' -173.2(11) . .
C20 O9' C21' C22' 141.1(14) . .
C20 O9' C21' C26' -36(2) . .
C26' C21' C22' C23' 0.0 . .
O9' C21' C22' C23' -177.3(13) . .
C21' C22' C23' C24' 0.0 . .
C22' C23' C24' C25' 0.0 . .
C23' C24' C25' C26' 0.0 . .
C23' C24' C25' C27 -178.8(11) . .
C24' C25' C26' C21' 0.0 . .
C27 C25' C26' C21' 178.8(11) . .
C22' C21' C26' C25' 0.0 . .
O9' C21' C26' C25' 177.2(14) . .
C26 C25 C27 O7 29.2(13) . .
C24 C25 C27 O7 -159.5(10) . .
C26 C25 C27 O8 -166.6(9) . .
C24 C25 C27 O8 4.8(15) . .
C26 C25 C27 C25' -84.2(12) . .
C24 C25 C27 C25' 87.2(13) . .
C26' C25' C27 O7 -18.9(12) . .
C24' C25' C27 O7 159.9(8) . .
C26' C25' C27 O8 -175.0(8) . .
C24' C25' C27 O8 3.8(11) . .
C26' C25' C27 C25 69.7(10) . .
C24' C25' C27 C25 -111.5(12) . .
N1 C28 C29 C30 3.2(12) . .
C28 C29 C30 C31 -3.3(13) . .
C29 C30 C31 C32 2.3(13) . .
C30 C31 C32 N1 -1.0(11) . .
C30 C31 C32 C33 -177.4(7) . .
N1 C32 C33 N2 -7.5(8) . .
C31 C32 C33 N2 169.0(6) . .
N1 C32 C33 C34 171.7(6) . .
C31 C32 C33 C34 -11.9(10) . .
N2 C33 C34 C35 -1.8(11) . .
C32 C33 C34 C35 179.1(7) . .
C33 C34 C35 C36 -0.2(14) . .
C34 C35 C36 C37 1.2(14) . .
C35 C36 C37 N2 -0.1(12) . .
C29 C28 N1 C32 -1.9(10) . .
C29 C28 N1 Mn2 -178.9(5) . .
C31 C32 N1 C28 0.8(9) . .
C33 C32 N1 C28 177.4(6) . .
C31 C32 N1 Mn2 177.9(5) . .
C33 C32 N1 Mn2 -5.5(7) . .
O8 Mn2 N1 C28 -43.0(5) 1_546 .
O4 Mn2 N1 C28 -148.9(5) 1_556 .
O2 Mn2 N1 C28 89.9(5) . .
N2 Mn2 N1 C28 -172.9(6) . .
O8 Mn2 N1 C32 140.0(4) 1_546 .
O4 Mn2 N1 C32 34.1(7) 1_556 .
O2 Mn2 N1 C32 -87.0(4) . .
N2 Mn2 N1 C32 10.1(4) . .
C34 C33 N2 C37 2.8(9) . .
C32 C33 N2 C37 -178.0(6) . .
C34 C33 N2 Mn2 -162.5(5) . .
C32 C33 N2 Mn2 16.7(7) . .
C36 C37 N2 C33 -1.9(10) . .
C36 C37 N2 Mn2 162.6(6) . .
O8 Mn2 N2 C33 -84.0(5) 1_546 .
O4 Mn2 N2 C33 176.6(5) 1_556 .
O2 Mn2 N2 C33 77.1(5) . .
N1 Mn2 N2 C33 -14.3(4) . .
O8 Mn2 N2 C37 111.4(5) 1_546 .
O4 Mn2 N2 C37 11.9(5) 1_556 .
O2 Mn2 N2 C37 -87.5(5) . .
N1 Mn2 N2 C37 -178.9(6) . .
O2 C1 O1 Mn1 -88.3(6) . .
C2 C1 O1 Mn1 93.6(6) . .
O5 Mn1 O1 C1 -139.3(5) 2_664 .
O5 Mn1 O1 C1 40.7(5) 1_556 .
O7 Mn1 O1 C1 -47.1(5) 2_674 .
O7 Mn1 O1 C1 132.9(5) 1_546 .
O1 Mn1 O1 C1 133(100) 2_665 .
O1 C1 O2 Mn2 -0.7(7) . .
C2 C1 O2 Mn2 177.4(4) . .
O8 Mn2 O2 C1 -13.5(5) 1_546 .
O4 Mn2 O2 C1 101.9(4) 1_556 .
N1 Mn2 O2 C1 -101.8(4) . .
N2 Mn2 O2 C1 -172.3(4) . .
C7 C6 O3 C8 21.5(8) . .
C5 C6 O3 C8 -159.7(5) . .
C9 C8 O3 C6 141.9(5) . .
O5 C19 O4 Mn2 16.9(10) . 1_554
C17 C19 O4 Mn2 -165.1(5) . 1_554
O4 C19 O5 Mn1 -65.4(12) . 1_554
C17 C19 O5 Mn1 116.5(8) . 1_554
C18 C13 O6 C12 13.8(8) . .
C14 C13 O6 C12 -167.1(6) . .
C10 C12 O6 C13 166.7(5) . .
O8 C27 O7 Mn1 -26.7(13) . 1_564
C25 C27 O7 Mn1 135.9(7) . 1_564
C25' C27 O7 Mn1 -177.4(6) . 1_564
O7 C27 O8 Mn2 9.6(14) . 1_564
C25 C27 O8 Mn2 -151.9(7) . 1_564
C25' C27 O8 Mn2 163.9(7) . 1_564
