#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205250.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_7205250
loop_
_publ_author_name
'Sun, Jian-Ke'
'Li, Wei'
'Cai, Li-Xuan'
'Zhang, Jie'
_publ_section_title
;
 Structural diversity of the mixed-ligand system
 Mn-cpdba-2,2′-bpy controlled by temperature
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1550
_journal_paper_doi               10.1039/c0ce00297f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C38 H32 Mn2 N8 O21'
_chemical_formula_sum            'C38 H32 Mn2 N8 O21'
_chemical_formula_weight         1046.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.681(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.913(8)
_cell_length_b                   9.364(4)
_cell_length_c                   28.085(13)
_cell_measurement_reflns_used    3609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.2968
_cell_volume                     4356(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33250
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1136P)²+8.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                7793
_reflns_number_total             9915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00297F.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205250
loop_
_symmetry_equiv_pos_as_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_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 0.0272(2) Uani 1 2 d S . .
Mn2 Mn 0.66287(4) 0.36961(7) -0.04567(2) 0.03279(19) Uani 1 1 d . . .
Mn3 Mn 0.50278(9) -0.11098(16) 0.50303(6) 0.0445(4) Uiso 0.50 1 d P . .
O1 O 0.62236(18) 0.4041(3) 0.02471(11) 0.0370(7) Uani 1 1 d . . .
O2 O 0.7533(2) 0.4136(5) 0.03154(13) 0.0563(10) Uani 1 1 d . . .
O3 O 1.0717(2) 0.1476(4) 0.38822(13) 0.0493(9) Uani 1 1 d . . .
O4 O 0.9913(2) 0.1522(4) 0.44183(12) 0.0513(9) Uani 1 1 d . . .
O5 O 0.6494(2) 0.1919(5) 0.31828(14) 0.0620(11) Uani 1 1 d . . .
O6 O 0.7154(3) 0.2349(9) 0.38890(17) 0.123(3) Uani 1 1 d . . .
O7 O 0.8223(3) 0.0086(4) 0.20250(14) 0.0619(11) Uani 1 1 d . . .
O8 O 0.9431(3) 0.0949(6) 0.21389(15) 0.0796(14) Uani 1 1 d . . .
O9 O 0.4513(2) 0.3523(4) 0.04528(12) 0.0464(8) Uani 1 1 d . . .
O10 O 0.3338(2) 0.4155(3) 0.06407(13) 0.0460(8) Uani 1 1 d . . .
O11 O 0.3794(4) -0.1987(7) 0.41798(19) 0.107(2) Uani 1 1 d . . .
O12 O 0.4754(4) -0.0252(7) 0.4259(3) 0.107(2) Uiso 1 1 d . . .
O13 O 0.2887(4) -0.4245(7) 0.2615(2) 0.112(2) Uani 1 1 d . . .
O14 O 0.3599(3) -0.4042(5) 0.20713(17) 0.0703(12) Uani 1 1 d . . .
O15 O 0.5602(3) 0.0299(6) 0.23593(16) 0.0735(13) Uani 1 1 d . . .
O16 O 0.4912(3) 0.2013(5) 0.2613(2) 0.0907(17) Uani 1 1 d . . .
N4 N 0.6745(3) 0.1383(4) -0.02377(15) 0.0419(9) Uani 1 1 d . . .
N10 N 0.4142(3) -0.1397(4) 0.19602(14) 0.0394(9) Uani 1 1 d . . .
H10 H 0.396(4) -0.212(6) 0.180(2) 0.053(17) Uiso 1 1 d . . .
N15 N 0.7274(3) 0.2043(5) 0.24550(15) 0.0472(10) Uani 1 1 d . . .
H15 H 0.691(4) 0.213(7) 0.253(2) 0.06(2) Uiso 1 1 d . . .
N21 N 0.7544(2) 0.2748(4) -0.08289(14) 0.0425(9) Uani 1 1 d . . .
N26 N 0.8790(3) 0.0739(5) 0.22655(15) 0.0510(10) Uani 1 1 d . . .
N32 N 0.3401(3) -0.3645(5) 0.2445(2) 0.0629(13) Uani 1 1 d . . .
N35 N 0.5064(3) 0.0758(6) 0.25565(17) 0.0607(13) Uani 1 1 d . . .
N41 N 0.7130(3) 0.2088(6) 0.34654(15) 0.0572(12) Uani 1 1 d . . .
C1 C 0.6935(3) 0.3993(5) 0.05089(15) 0.0334(8) Uani 1 1 d . . .
C2 C 0.7039(3) 0.3584(4) 0.10304(15) 0.0342(9) Uani 1 1 d . . .
C3 C 0.6389(3) 0.3030(5) 0.11994(15) 0.0390(10) Uani 1 1 d . . .
H3 H 0.5870 0.3015 0.0991 0.047 Uiso 1 1 calc R . .
C4 C 0.6483(3) 0.2501(6) 0.16651(16) 0.0446(11) Uani 1 1 d . . .
H4 H 0.6036 0.2086 0.1771 0.053 Uiso 1 1 calc R . .
C5 C 0.7227(3) 0.2572(5) 0.19806(15) 0.0396(10) Uani 1 1 d . . .
C6 C 0.7873(3) 0.3217(5) 0.18241(17) 0.0442(11) Uani 1 1 d . . .
H6 H 0.8376 0.3334 0.2044 0.053 Uiso 1 1 calc R . .
C7 C 0.7782(3) 0.3689(5) 0.13475(16) 0.0413(10) Uani 1 1 d . . .
H7 H 0.8230 0.4085 0.1238 0.050 Uiso 1 1 calc R . .
C8 C 0.7930(3) 0.1758(5) 0.28087(16) 0.0403(10) Uani 1 1 d . . .
C9 C 0.7889(3) 0.1893(5) 0.33078(16) 0.0414(10) Uani 1 1 d . . .
C10 C 0.9319(3) 0.1505(5) 0.35803(16) 0.0388(10) Uani 1 1 d . . .
C11 C 0.8562(3) 0.1779(5) 0.36783(16) 0.0421(10) Uani 1 1 d . . .
H11 H 0.8505 0.1891 0.4006 0.051 Uiso 1 1 calc R . .
C12 C 0.9368(3) 0.1237(5) 0.31040(16) 0.0408(10) Uani 1 1 d . . .
H12 H 0.9874 0.0995 0.3029 0.049 Uiso 1 1 calc R . .
C13 C 0.8694(3) 0.1314(5) 0.27372(16) 0.0403(10) Uani 1 1 d . . .
C14 C 1.0031(3) 0.1483(5) 0.39877(17) 0.0418(11) Uani 1 1 d . . .
C15 C 0.3950(3) 0.3361(5) 0.06791(16) 0.0379(10) Uani 1 1 d . . .
C16 C 0.4012(3) 0.2135(5) 0.10274(15) 0.0349(9) Uani 1 1 d . . .
C17 C 0.3525(3) 0.2078(5) 0.13719(17) 0.0415(10) Uani 1 1 d . . .
H17 H 0.3152 0.2826 0.1388 0.050 Uiso 1 1 calc R . .
C18 C 0.3583(3) 0.0938(5) 0.16907(17) 0.0418(10) Uani 1 1 d . . .
H18 H 0.3257 0.0913 0.1929 0.050 Uiso 1 1 calc R . .
C19 C 0.4115(3) -0.0166(4) 0.16617(15) 0.0345(9) Uani 1 1 d . . .
C20 C 0.4601(3) -0.0110(4) 0.13198(16) 0.0369(9) Uani 1 1 d . . .
H20 H 0.4974 -0.0857 0.1303 0.044 Uiso 1 1 calc R . .
C21 C 0.4541(3) 0.1029(5) 0.10045(15) 0.0352(9) Uani 1 1 d . . .
H21 H 0.4870 0.1054 0.0768 0.042 Uiso 1 1 calc R . .
C22 C 0.4182(3) -0.1380(5) 0.24495(16) 0.0376(10) Uani 1 1 d . . .
C23 C 0.3818(3) -0.2418(6) 0.27048(19) 0.0472(11) Uani 1 1 d . . .
C24 C 0.3830(4) -0.2343(7) 0.3197(2) 0.0602(16) Uani 1 1 d . . .
H24 H 0.3552 -0.3047 0.3343 0.072 Uiso 1 1 calc R . .
C25 C 0.4232(4) -0.1278(7) 0.3476(2) 0.0605(16) Uani 1 1 d . . .
C26 C 0.4622(4) -0.0251(7) 0.32509(18) 0.0550(14) Uani 1 1 d . . .
H26 H 0.4915 0.0494 0.3438 0.066 Uiso 1 1 calc R . .
C27 C 0.4584(3) -0.0309(5) 0.27554(17) 0.0451(11) Uani 1 1 d . . .
C28 C 0.4306(6) -0.1148(10) 0.4049(3) 0.100(4) Uani 1 1 d . . .
C29 C 0.7831(4) 0.3434(7) -0.1177(2) 0.0586(14) Uani 1 1 d . . .
H29 H 0.7700 0.4412 -0.1238 0.070 Uiso 1 1 calc R . .
C30 C 0.8317(4) 0.2749(8) -0.1452(3) 0.076(2) Uani 1 1 d . . .
H30 H 0.8507 0.3249 -0.1701 0.091 Uiso 1 1 calc R . .
C31 C 0.8517(4) 0.1337(8) -0.1358(3) 0.082(2) Uani 1 1 d . . .
H31 H 0.8854 0.0856 -0.1539 0.098 Uiso 1 1 calc R . .
C32 C 0.8230(4) 0.0635(7) -0.1005(2) 0.0642(16) Uani 1 1 d . . .
H32 H 0.8370 -0.0335 -0.0935 0.077 Uiso 1 1 calc R . .
C33 C 0.7725(3) 0.1356(5) -0.07463(19) 0.0465(11) Uani 1 1 d . . .
C34 C 0.7337(3) 0.0637(5) -0.03820(17) 0.0445(11) Uani 1 1 d . . .
C35 C 0.7540(4) -0.0742(6) -0.0213(2) 0.0662(17) Uani 1 1 d . . .
H35 H 0.7963 -0.1249 -0.0314 0.079 Uiso 1 1 calc R . .
C36 C 0.7116(5) -0.1354(6) 0.0102(2) 0.076(2) Uani 1 1 d . . .
H36 H 0.7250 -0.2287 0.0224 0.091 Uiso 1 1 calc R . .
C37 C 0.6502(5) -0.0615(7) 0.0238(2) 0.0730(19) Uani 1 1 d . . .
H37 H 0.6195 -0.1036 0.0449 0.088 Uiso 1 1 calc R . .
C38 C 0.6335(4) 0.0754(6) 0.0063(2) 0.0571(14) Uani 1 1 d . . .
H38 H 0.5911 0.1268 0.0161 0.069 Uiso 1 1 calc R . .
O1W O 0.3820(4) -0.0385(6) 0.5003(2) 0.0973(17) Uiso 1 1 d . . .
O2W O 0.4747(6) -0.3148(10) 0.5419(3) 0.070(2) Uiso 0.50 1 d P . .
O3W O 0.4369(8) -0.3111(15) 0.5815(5) 0.110(4) Uiso 0.50 1 d P . .
O4W O 0.9052(9) 0.0692(18) 0.0893(6) 0.127(5) Uiso 0.50 1 d P . .
O5W O 0.9206(7) -0.0542(13) 0.0936(4) 0.093(3) Uiso 0.50 1 d P . .
O6W O 0.9779(8) -0.0614(15) 0.0337(5) 0.103(4) Uiso 0.50 1 d P . .
O8W O 0.9402(6) 0.1859(10) 0.0266(4) 0.073(2) Uiso 0.50 1 d P . .
O7W O 0.9679(7) 0.0653(13) 0.0272(4) 0.094(3) Uiso 0.50 1 d P . .
O9W O 0.9002(8) 0.1968(15) 0.0651(5) 0.114(4) Uiso 0.50 1 d P . .
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
_geom_angle_publ_flag
O4 Mn1 O4 180.0(2) 4_565 2_655 ?
O4 Mn1 O9 87.29(15) 4_565 3_665 ?
O4 Mn1 O9 92.71(15) 2_655 3_665 ?
O4 Mn1 O9 92.71(15) 4_565 . ?
O4 Mn1 O9 87.29(15) 2_655 . ?
O9 Mn1 O9 180.00(18) 3_665 . ?
O4 Mn1 O1 96.52(13) 4_565 3_665 ?
O4 Mn1 O1 83.48(13) 2_655 3_665 ?
O9 Mn1 O1 89.95(12) 3_665 3_665 ?
O9 Mn1 O1 90.05(12) . 3_665 ?
O4 Mn1 O1 83.48(13) 4_565 . ?
O4 Mn1 O1 96.52(13) 2_655 . ?
O9 Mn1 O1 90.05(12) 3_665 . ?
O9 Mn1 O1 89.95(12) . . ?
O1 Mn1 O1 180.00(15) 3_665 . ?
O10 Mn2 O3 84.82(14) 3_665 4_565 ?
O10 Mn2 N21 102.29(15) 3_665 . ?
O3 Mn2 N21 90.57(15) 4_565 . ?
O10 Mn2 O1 96.21(13) 3_665 . ?
O3 Mn2 O1 118.33(13) 4_565 . ?
N21 Mn2 O1 147.02(13) . . ?
O10 Mn2 N4 173.56(15) 3_665 . ?
O3 Mn2 N4 99.80(14) 4_565 . ?
N21 Mn2 N4 73.33(15) . . ?
O1 Mn2 N4 85.59(13) . . ?
O10 Mn2 O2 90.79(14) 3_665 . ?
O3 Mn2 O2 172.24(14) 4_565 . ?
N21 Mn2 O2 96.62(14) . . ?
O1 Mn2 O2 55.73(12) . . ?
N4 Mn2 O2 85.11(15) . . ?
Mn3 Mn3 O1W 69.76(18) 3_656 . ?
Mn3 Mn3 O12 64.7(2) 3_656 . ?
O1W Mn3 O12 81.0(2) . . ?
Mn3 Mn3 O2W 149.0(3) 3_656 . ?
O1W Mn3 O2W 89.6(3) . . ?
O12 Mn3 O2W 136.6(3) . . ?
Mn3 Mn3 O12 61.46(19) 3_656 3_656 ?
O1W Mn3 O12 80.9(2) . 3_656 ?
O12 Mn3 O12 126.11(18) . 3_656 ?
O2W Mn3 O12 93.4(3) . 3_656 ?
Mn3 Mn3 O8W 142.1(3) 3_656 2_645 ?
O1W Mn3 O8W 134.3(3) . 2_645 ?
O12 Mn3 O8W 88.1(3) . 2_645 ?
O2W Mn3 O8W 68.6(3) . 2_645 ?
O12 Mn3 O8W 137.5(3) 3_656 2_645 ?
Mn3 Mn3 O1W 56.16(16) 3_656 3_656 ?
O1W Mn3 O1W 125.92(16) . 3_656 ?
O12 Mn3 O1W 76.6(2) . 3_656 ?
O2W Mn3 O1W 138.2(3) . 3_656 ?
O12 Mn3 O1W 74.2(2) 3_656 3_656 ?
O8W Mn3 O1W 93.6(3) 2_645 3_656 ?
C1 O1 Mn1 153.9(3) . . ?
C1 O1 Mn2 94.7(2) . . ?
Mn1 O1 Mn2 102.32(12) . . ?
C1 O2 Mn2 87.2(3) . . ?
C14 O3 Mn2 109.3(3) . 4_666 ?
C14 O4 Mn1 135.0(3) . 2_645 ?
C15 O9 Mn1 142.7(3) . . ?
C15 O10 Mn2 121.8(3) . 3_665 ?
C28 O12 Mn3 102.1(5) . . ?
C28 O12 Mn3 141.0(6) . 3_656 ?
Mn3 O12 Mn3 53.89(18) . 3_656 ?
C38 N4 C34 118.3(5) . . ?
C38 N4 Mn2 124.8(4) . . ?
C34 N4 Mn2 116.4(3) . . ?
C22 N10 C19 125.1(4) . . ?
C22 N10 H10 119(4) . . ?
C19 N10 H10 112(4) . . ?
C8 N15 C5 130.0(4) . . ?
C8 N15 H15 116(5) . . ?
C5 N15 H15 111(5) . . ?
C29 N21 C33 119.1(5) . . ?
C29 N21 Mn2 122.8(4) . . ?
C33 N21 Mn2 117.4(3) . . ?
O7 N26 O8 124.3(5) . . ?
O7 N26 C13 117.8(4) . . ?
O8 N26 C13 117.9(4) . . ?
O13 N32 O14 122.8(6) . . ?
O13 N32 C23 118.6(6) . . ?
O14 N32 C23 118.6(4) . . ?
O16 N35 O15 126.0(6) . . ?
O16 N35 C27 117.3(6) . . ?
O15 N35 C27 116.7(5) . . ?
O6 N41 O5 121.4(5) . . ?
O6 N41 C9 118.0(5) . . ?
O5 N41 C9 120.4(4) . . ?
O2 C1 O1 119.8(4) . . ?
O2 C1 C2 120.7(4) . . ?
O1 C1 C2 119.1(4) . . ?
C3 C2 C7 119.0(4) . . ?
C3 C2 C1 119.3(4) . . ?
C7 C2 C1 121.6(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 N15 117.2(4) . . ?
C6 C5 N15 123.6(4) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N15 C8 C13 126.2(4) . . ?
N15 C8 C9 120.6(5) . . ?
C13 C8 C9 113.2(4) . . ?
C11 C9 C8 122.6(4) . . ?
C11 C9 N41 115.1(4) . . ?
C8 C9 N41 122.2(4) . . ?
C12 C10 C11 117.7(4) . . ?
C12 C10 C14 123.2(5) . . ?
C11 C10 C14 119.1(4) . . ?
C9 C11 C10 121.2(4) . . ?
C9 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C10 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C10 C12 H12 119.5 . . ?
C12 C13 C8 123.6(4) . . ?
C12 C13 N26 115.5(4) . . ?
C8 C13 N26 120.5(4) . . ?
O3 C14 O4 124.0(4) . . ?
O3 C14 C10 117.5(4) . . ?
O4 C14 C10 118.5(5) . . ?
O9 C15 O10 125.4(4) . . ?
O9 C15 C16 117.6(4) . . ?
O10 C15 C16 117.0(4) . . ?
C21 C16 C17 119.0(4) . . ?
C21 C16 C15 120.3(4) . . ?
C17 C16 C15 120.7(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 N10 121.0(4) . . ?
C20 C19 N10 119.1(4) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
N10 C22 C27 123.0(4) . . ?
N10 C22 C23 124.3(5) . . ?
C27 C22 C23 112.7(4) . . ?
C24 C23 C22 123.4(5) . . ?
C24 C23 N32 116.6(5) . . ?
C22 C23 N32 120.0(5) . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.1(5) . . ?
C24 C25 C28 124.5(6) . . ?
C26 C25 C28 117.4(7) . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 124.3(5) . . ?
C26 C27 N35 116.1(5) . . ?
C22 C27 N35 119.3(4) . . ?
O12 C28 O11 133.1(8) . . ?
O12 C28 C25 117.6(7) . . ?
O11 C28 C25 108.9(9) . . ?
N21 C29 C30 121.7(6) . . ?
N21 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 119.0(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N21 C33 C32 121.1(5) . . ?
N21 C33 C34 116.2(4) . . ?
C32 C33 C34 122.7(5) . . ?
N4 C34 C35 121.5(5) . . ?
N4 C34 C33 115.5(4) . . ?
C35 C34 C33 122.9(5) . . ?
C36 C35 C34 118.9(6) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 118.9(6) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N4 C38 C37 122.6(6) . . ?
N4 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
Mn3 O1W Mn3 54.08(16) . 3_656 ?
O6W O2W O3W 103.1(11) 4_556 . ?
O6W O2W Mn3 134.3(9) 4_556 . ?
O3W O2W Mn3 122.1(8) . . ?
O5W O3W O2W 109.2(11) 4_556 . ?
O5W O4W O9W 153.3(16) . . ?
O4W O5W O3W 159.5(14) . 4_655 ?
O2W O6W O7W 168.6(14) 4_655 . ?
O7W O8W O9W 107.6(11) . . ?
O7W O8W Mn3 124.6(8) . 2_655 ?
O9W O8W Mn3 120.9(8) . 2_655 ?
O6W O7W O8W 162.3(13) . . ?
O4W O9W O8W 109.3(13) . . ?
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 O4 2.150(3) 4_565 ?
Mn1 O4 2.150(3) 2_655 ?
Mn1 O9 2.152(3) 3_665 ?
Mn1 O9 2.152(3) . ?
Mn1 O1 2.234(3) 3_665 ?
Mn1 O1 2.234(3) . ?
Mn2 O10 2.081(3) 3_665 ?
Mn2 O3 2.166(3) 4_565 ?
Mn2 N21 2.221(4) . ?
Mn2 O1 2.242(3) . ?
Mn2 N4 2.249(4) . ?
Mn2 O2 2.423(4) . ?
Mn3 Mn3 2.086(3) 3_656 ?
Mn3 O1W 2.139(6) . ?
Mn3 O12 2.268(7) . ?
Mn3 O2W 2.295(10) . ?
Mn3 O12 2.333(7) 3_656 ?
Mn3 O8W 2.359(10) 2_645 ?
Mn3 O1W 2.416(6) 3_656 ?
O1 C1 1.277(5) . ?
O2 C1 1.249(5) . ?
O3 C14 1.254(6) . ?
O3 Mn2 2.166(3) 4_666 ?
O4 C14 1.266(6) . ?
O4 Mn1 2.150(3) 2_645 ?
O5 N41 1.210(6) . ?
O6 N41 1.207(6) . ?
O7 N26 1.219(6) . ?
O8 N26 1.223(6) . ?
O9 C15 1.256(6) . ?
O10 C15 1.262(6) . ?
O10 Mn2 2.081(3) 3_665 ?
O11 C28 1.278(11) . ?
O12 C28 1.202(12) . ?
O12 Mn3 2.333(7) 3_656 ?
O13 N32 1.213(6) . ?
O14 N32 1.221(7) . ?
O15 N35 1.234(7) . ?
O16 N35 1.221(7) . ?
N4 C38 1.333(7) . ?
N4 C34 1.349(6) . ?
N10 C22 1.362(6) . ?
N10 C19 1.421(5) . ?
N10 H10 0.84(6) . ?
N15 C8 1.357(6) . ?
N15 C5 1.408(6) . ?
N15 H15 0.70(6) . ?
N21 C29 1.341(7) . ?
N21 C33 1.348(6) . ?
N26 C13 1.469(6) . ?
N32 C23 1.464(8) . ?
N35 C27 1.467(7) . ?
N41 C9 1.452(6) . ?
C1 C2 1.489(6) . ?
C2 C3 1.385(6) . ?
C2 C7 1.388(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.411(7) . ?
C8 C9 1.423(6) . ?
C9 C11 1.382(6) . ?
C10 C12 1.380(6) . ?
C10 C11 1.387(7) . ?
C10 C14 1.483(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C15 C16 1.498(6) . ?
C16 C21 1.380(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.403(7) . ?
C22 C23 1.420(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.363(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(9) . ?
C25 C28 1.591(10) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C29 C30 1.393(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.357(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.483(8) . ?
C34 C35 1.394(8) . ?
C35 C36 1.370(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1W Mn3 2.416(6) 3_656 ?
O2W O6W 1.185(14) 4_556 ?
O2W O3W 1.391(15) . ?
O3W O5W 1.350(17) 4_556 ?
O4W O5W 1.185(18) . ?
O4W O9W 1.367(19) . ?
O5W O3W 1.350(17) 4_655 ?
O6W O2W 1.185(14) 4_655 ?
O6W O7W 1.207(16) . ?
O8W O7W 1.221(14) . ?
O8W O9W 1.391(15) . ?
O8W Mn3 2.359(10) 2_655 ?
