#------------------------------------------------------------------------------
#$Date: 2017-04-05 11:38:26 +0200 (Wed 05 de Apr de 2017) $
#$Revision: 195044 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/77/7227715.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_7227715
loop_
_publ_author_name
'Ye, Run-Ping'
'Zhang, Xin'
'Qin, Ye-Yan'
'Yao, Yuan-Gen'
_publ_section_title
;
 Combined influence of hydrogen bonds and π--π interactions on the
 assembly of five manganese coordination polymers with magnetic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1658
_journal_paper_doi               10.1039/C7CE00004A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C52 H40 Mn3 N4 O18, C4 H10 N O, H2 O'
_chemical_formula_sum            'C56 H52 Mn3 N5 O20'
_chemical_formula_weight         1279.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.187(3)
_cell_length_b                   10.5943(15)
_cell_length_c                   24.296(4)
_cell_measurement_reflns_used    13946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5196.1(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51826
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         3.166
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       piece
_exptl_crystal_F_000             3102
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.817
_exptl_transmission_factor_min   0.628
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
; 
 Flack x determined using 4185 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0319
_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)+(0.0338P)²+1.4375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                10080
_reflns_number_total             11563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00004a2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7227715--7227719.cif.'
_cod_database_code               7227715
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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 -0.37533(2) -0.02441(5) -0.34572(2) 0.02363(12) Uani 1 1 d . .
Mn2 Mn -0.30106(2) -0.21999(5) -0.23452(2) 0.01808(11) Uani 1 1 d . .
Mn3 Mn -0.16612(2) -0.25040(5) -0.13441(2) 0.01863(10) Uani 1 1 d . .
O1 O -0.33158(13) -0.0187(2) -0.24905(11) 0.0307(6) Uani 1 1 d . .
O1W O -0.38907(15) 0.0109(4) -0.43132(12) 0.0578(10) Uani 1 1 d . .
H1WA H -0.3552 0.0505 -0.4441 0.087 Uiso 1 1 d R U
H1WB H -0.4238 0.0566 -0.4362 0.087 Uiso 1 1 d R U
O2 O -0.35182(14) 0.1491(2) -0.29967(11) 0.0339(6) Uani 1 1 d . .
O2W O -0.27148(12) -0.0360(3) -0.36824(11) 0.0358(7) Uani 1 1 d . .
H2WA H -0.2669 -0.0714 -0.4003 0.054 Uiso 1 1 d R U
H2WB H -0.2500 -0.0805 -0.3442 0.054 Uiso 1 1 d R U
O3 O -0.19511(13) 0.5713(2) -0.16564(12) 0.0345(6) Uani 1 1 d . .
O4 O -0.27805(12) 0.5808(2) -0.22689(12) 0.0300(6) Uani 1 1 d . .
O5 O -0.17808(13) -0.0467(2) -0.10770(10) 0.0283(6) Uani 1 1 d . .
O6 O -0.40475(11) -0.2818(3) -0.23745(12) 0.0313(6) Uani 1 1 d . .
O7 O -0.37274(11) -0.2213(2) -0.32018(11) 0.0268(6) Uani 1 1 d . .
O8 O -0.65380(14) -0.3290(3) -0.21390(11) 0.0330(6) Uani 1 1 d . .
O9 O -0.71745(11) -0.3190(3) -0.28768(11) 0.0301(6) Uani 1 1 d . .
O10 O -0.66572(12) -0.3888(3) -0.46323(11) 0.0381(7) Uani 1 1 d . .
O11 O -0.09978(13) -0.2892(3) -0.06473(13) 0.0424(8) Uani 1 1 d . .
O12 O -0.05052(14) -0.2969(3) -0.14463(12) 0.0502(9) Uani 1 1 d . .
O13 O 0.25134(12) -0.2247(3) -0.07720(11) 0.0323(6) Uani 1 1 d . .
O14 O 0.20047(13) -0.3097(2) -0.14909(10) 0.0292(6) Uani 1 1 d . .
O15 O 0.18873(14) -0.1655(3) 0.09473(12) 0.0452(8) Uani 1 1 d . .
O16 O -0.47979(12) -0.0113(3) -0.34318(14) 0.0383(6) Uani 1 1 d . .
N1 N -0.21565(15) 0.1450(3) -0.07699(12) 0.0249(7) Uani 1 1 d . .
N2 N -0.55212(13) -0.3832(3) -0.44767(12) 0.0238(6) Uani 1 1 d . .
N3 N 0.07825(13) -0.2128(3) 0.07526(12) 0.0250(6) Uani 1 1 d . .
N4 N -0.58945(16) -0.0095(3) -0.33277(16) 0.0393(9) Uani 1 1 d . .
C1 C -0.32754(17) 0.0989(3) -0.25700(15) 0.0243(8) Uani 1 1 d . .
C2 C -0.24151(17) 0.5234(3) -0.19330(15) 0.0244(8) Uani 1 1 d . .
C3 C -0.25221(15) 0.3832(3) -0.18541(15) 0.0214(7) Uani 1 1 d . .
C4 C -0.28580(16) 0.3099(3) -0.22408(15) 0.0223(7) Uani 1 1 d . .
H4 H -0.3032 0.3472 -0.2556 0.027 Uiso 1 1 calc R U
C5 C -0.29328(17) 0.1802(3) -0.21537(14) 0.0228(7) Uani 1 1 d . .
C6 C -0.26878(17) 0.1252(3) -0.16731(15) 0.0246(7) Uani 1 1 d . .
H6 H -0.2741 0.0390 -0.1614 0.029 Uiso 1 1 calc R U
C7 C -0.23648(16) 0.1986(3) -0.12822(15) 0.0240(7) Uani 1 1 d . .
C8 C -0.22762(16) 0.3266(3) -0.13768(15) 0.0237(7) Uani 1 1 d . .
H8 H -0.2050 0.3753 -0.1119 0.028 Uiso 1 1 calc R U
C9 C -0.19266(17) 0.0256(3) -0.06948(15) 0.0231(7) Uani 1 1 d . .
C10 C -0.2222(2) 0.2148(4) -0.02474(16) 0.0315(9) Uani 1 1 d . .
H10A H -0.2670 0.2455 -0.0196 0.038 Uiso 1 1 calc R U
H10B H -0.1916 0.2854 -0.0232 0.038 Uiso 1 1 calc R U
C11 C -0.18805(19) 0.0053(4) -0.00932(15) 0.0274(8) Uani 1 1 d . .
C12 C -0.20498(19) 0.1167(4) 0.01695(16) 0.0306(8) Uani 1 1 d . .
C13 C -0.2039(2) 0.1254(4) 0.07398(17) 0.0415(10) Uani 1 1 d . .
H13 H -0.2142 0.2008 0.0917 0.050 Uiso 1 1 calc R U
C14 C -0.1870(2) 0.0189(5) 0.10367(19) 0.0488(12) Uani 1 1 d . .
H14 H -0.1864 0.0223 0.1419 0.059 Uiso 1 1 calc R U
C15 C -0.1709(2) -0.0939(4) 0.07690(18) 0.0451(11) Uani 1 1 d . .
H15 H -0.1601 -0.1647 0.0977 0.054 Uiso 1 1 calc R U
C16 C -0.1709(2) -0.1022(4) 0.01999(17) 0.0346(9) Uani 1 1 d . .
H16 H -0.1598 -0.1770 0.0021 0.042 Uiso 1 1 calc R U
C17 C -0.41595(16) -0.2684(3) -0.28777(16) 0.0226(8) Uani 1 1 d . .
C18 C -0.66098(16) -0.3276(3) -0.26454(14) 0.0209(7) Uani 1 1 d . .
C19 C -0.48230(16) -0.3060(3) -0.31084(14) 0.0199(7) Uani 1 1 d . .
C20 C -0.53790(16) -0.3127(3) -0.27695(14) 0.0196(7) Uani 1 1 d . .
H20 H -0.5337 -0.3040 -0.2390 0.024 Uiso 1 1 calc R U
C21 C -0.59970(15) -0.3327(3) -0.30064(14) 0.0198(7) Uani 1 1 d . .
C22 C -0.60546(16) -0.3532(3) -0.35709(14) 0.0212(7) Uani 1 1 d . .
H22 H -0.6471 -0.3653 -0.3726 0.025 Uiso 1 1 calc R U
C23 C -0.54913(16) -0.3557(3) -0.39071(14) 0.0202(7) Uani 1 1 d . .
C24 C -0.48752(16) -0.3279(3) -0.36716(14) 0.0217(7) Uani 1 1 d . .
H24 H -0.4499 -0.3241 -0.3892 0.026 Uiso 1 1 calc R U
C25 C -0.49122(17) -0.4002(4) -0.48043(15) 0.0274(8) Uani 1 1 d . .
H25A H -0.4643 -0.4682 -0.4659 0.033 Uiso 1 1 calc R U
H25B H -0.4652 -0.3233 -0.4813 0.033 Uiso 1 1 calc R U
C26 C -0.60814(17) -0.3985(4) -0.47940(14) 0.0238(7) Uani 1 1 d . .
C27 C -0.58574(17) -0.4292(3) -0.53562(15) 0.0246(7) Uani 1 1 d . .
C28 C -0.51730(17) -0.4321(3) -0.53645(15) 0.0249(8) Uani 1 1 d . .
C29 C -0.4840(2) -0.4686(4) -0.58369(16) 0.0338(9) Uani 1 1 d . .
H29 H -0.4380 -0.4718 -0.5848 0.041 Uiso 1 1 calc R U
C30 C -0.5218(2) -0.5003(4) -0.62935(17) 0.0363(9) Uani 1 1 d . .
H30 H -0.5005 -0.5282 -0.6610 0.044 Uiso 1 1 calc R U
C31 C -0.5905(2) -0.4915(4) -0.62919(17) 0.0382(9) Uani 1 1 d . .
H31 H -0.6143 -0.5089 -0.6611 0.046 Uiso 1 1 calc R U
C32 C -0.6236(2) -0.4570(4) -0.58176(16) 0.0332(9) Uani 1 1 d . .
H32 H -0.6696 -0.4526 -0.5808 0.040 Uiso 1 1 calc R U
C33 C -0.04783(17) -0.2923(3) -0.09370(16) 0.0263(8) Uani 1 1 d . .
C34 C 0.20020(17) -0.2674(3) -0.10029(15) 0.0219(7) Uani 1 1 d . .
C35 C 0.13696(16) -0.2702(3) -0.06802(15) 0.0212(7) Uani 1 1 d . .
C36 C 0.07651(17) -0.2896(3) -0.09515(15) 0.0231(7) Uani 1 1 d . .
H36 H 0.0755 -0.3053 -0.1328 0.028 Uiso 1 1 calc R U
C37 C 0.01847(16) -0.2851(3) -0.06511(14) 0.0222(7) Uani 1 1 d . .
C38 C 0.01959(16) -0.2616(3) -0.00885(15) 0.0240(7) Uani 1 1 d . .
H38 H -0.0198 -0.2601 0.0109 0.029 Uiso 1 1 calc R U
C39 C 0.07964(17) -0.2404(3) 0.01813(15) 0.0218(7) Uani 1 1 d . .
C40 C 0.13866(16) -0.2458(3) -0.01169(15) 0.0228(7) Uani 1 1 d . .
H40 H 0.1790 -0.2333 0.0060 0.027 Uiso 1 1 calc R U
C41 C 0.13134(18) -0.1810(4) 0.10905(16) 0.0290(8) Uani 1 1 d . .
C42 C 0.01554(18) -0.2163(4) 0.10617(16) 0.0302(8) Uani 1 1 d . .
H42A H -0.0053 -0.2986 0.1035 0.036 Uiso 1 1 calc R U
H42B H -0.0151 -0.1525 0.0930 0.036 Uiso 1 1 calc R U
C43 C 0.0371(2) -0.1893(4) 0.16388(16) 0.0326(9) Uani 1 1 d . .
C44 C 0.1045(2) -0.1701(3) 0.16538(16) 0.0298(8) Uani 1 1 d . .
C45 C 0.1379(3) -0.1448(4) 0.21392(17) 0.0422(11) Uani 1 1 d . .
H45 H 0.1834 -0.1317 0.2144 0.051 Uiso 1 1 calc R U
C46 C 0.1005(3) -0.1400(4) 0.2619(2) 0.0533(12) Uani 1 1 d . .
H46 H 0.1213 -0.1230 0.2953 0.064 Uiso 1 1 calc R U
C47 C 0.0332(3) -0.1599(4) 0.2608(2) 0.0591(14) Uani 1 1 d . .
H47 H 0.0095 -0.1579 0.2936 0.071 Uiso 1 1 calc R U
C48 C -0.0007(3) -0.1831(4) 0.21169(18) 0.0458(11) Uani 1 1 d . .
H48 H -0.0464 -0.1938 0.2110 0.055 Uiso 1 1 calc R U
C49 C -0.5290(2) -0.0067(3) -0.31186(18) 0.0333(9) Uani 1 1 d . .
C50 C -0.5197(3) 0.0028(5) -0.25121(19) 0.0548(13) Uani 1 1 d . .
H50A H -0.5390 -0.0696 -0.2337 0.082 Uiso 1 1 calc R U
H50B H -0.5408 0.0780 -0.2379 0.082 Uiso 1 1 calc R U
H50C H -0.4732 0.0060 -0.2429 0.082 Uiso 1 1 calc R U
C51 C -0.6499(3) -0.0011(5) -0.2997(3) 0.0661(16) Uani 1 1 d . .
H51A H -0.6397 -0.0188 -0.2619 0.099 Uiso 1 1 calc R U
H51B H -0.6817 -0.0614 -0.3128 0.099 Uiso 1 1 calc R U
H51C H -0.6681 0.0824 -0.3026 0.099 Uiso 1 1 calc R U
C52 C -0.6006(2) -0.0251(5) -0.3918(2) 0.0467(11) Uani 1 1 d . .
H52A H -0.5588 -0.0328 -0.4103 0.070 Uiso 1 1 calc R U
H52B H -0.6240 0.0470 -0.4058 0.070 Uiso 1 1 calc R U
H52C H -0.6265 -0.0998 -0.3981 0.070 Uiso 1 1 calc R U
O3W O -0.28462(14) 0.0232(3) -0.50247(13) 0.0431(7) Uani 1 1 d G .
H3WA H -0.2507 -0.0043 -0.4855 0.065 Uiso 1 1 d G U
H3WB H -0.2754 0.0933 -0.5177 0.065 Uiso 1 1 d G U
O17 O -0.00894(17) -0.5830(4) 0.00741(14) 0.0586(9) Uani 1 1 d . .
H17 H -0.0477 -0.5813 0.0174 0.088 Uiso 1 1 calc R U
N5 N 0.0463(3) -0.6051(4) -0.0704(2) 0.0698(14) Uani 1 1 d . .
C53 C -0.0065(3) -0.5972(5) -0.0446(3) 0.0648(16) Uani 1 1 d . .
C54 C -0.0698(2) -0.6104(6) -0.0798(3) 0.0648(16) Uani 1 1 d . .
H54A H -0.0649 -0.5626 -0.1131 0.097 Uiso 1 1 calc R U
H54B H -0.1071 -0.5791 -0.0594 0.097 Uiso 1 1 calc R U
H54C H -0.0768 -0.6977 -0.0887 0.097 Uiso 1 1 calc R U
C55 C 0.1102(2) -0.5909(5) -0.0348(2) 0.0571(14) Uani 1 1 d . .
H55A H 0.1258 -0.5054 -0.0368 0.086 Uiso 1 1 calc R U
H55B H 0.1438 -0.6469 -0.0483 0.086 Uiso 1 1 calc R U
H55C H 0.1003 -0.6115 0.0028 0.086 Uiso 1 1 calc R U
C56 C 0.0562(3) -0.6249(6) -0.1292(2) 0.0680(15) Uani 1 1 d . .
H56A H 0.0141 -0.6259 -0.1475 0.102 Uiso 1 1 calc R U
H56B H 0.0783 -0.7040 -0.1350 0.102 Uiso 1 1 calc R U
H56C H 0.0828 -0.5577 -0.1438 0.102 Uiso 1 1 calc 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'
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
O16 Mn1 O1W 83.52(12) . .
O16 Mn1 O2W 167.07(12) . .
O1W Mn1 O2W 83.66(11) . .
O16 Mn1 O7 94.52(10) . .
O1W Mn1 O7 116.71(13) . .
O2W Mn1 O7 89.69(10) . .
O16 Mn1 O2 98.34(11) . .
O1W Mn1 O2 112.15(13) . .
O2W Mn1 O2 88.11(11) . .
O7 Mn1 O2 130.49(10) . .
O16 Mn1 O1 108.79(11) . .
O1W Mn1 O1 162.69(11) . .
O2W Mn1 O1 84.11(10) . .
O7 Mn1 O1 75.39(9) . .
O2 Mn1 O1 55.18(9) . .
O14 Mn2 O9 123.34(10) 4_445 4_545
O14 Mn2 O4 93.32(10) 4_445 1_545
O9 Mn2 O4 94.00(10) 4_545 1_545
O14 Mn2 O6 95.21(11) 4_445 .
O9 Mn2 O6 141.38(11) 4_545 .
O4 Mn2 O6 85.21(10) 1_545 .
O14 Mn2 O1 90.99(10) 4_445 .
O9 Mn2 O1 86.50(10) 4_545 .
O4 Mn2 O1 174.47(10) 1_545 .
O6 Mn2 O1 90.96(10) . .
O3 Mn3 O8 93.44(11) 1_545 4_545
O3 Mn3 O13 84.81(11) 1_545 4_445
O8 Mn3 O13 135.75(10) 4_545 4_445
O3 Mn3 O11 106.11(12) 1_545 .
O8 Mn3 O11 134.76(11) 4_545 .
O13 Mn3 O11 87.25(10) 4_445 .
O3 Mn3 O5 157.27(10) 1_545 .
O8 Mn3 O5 84.01(10) 4_545 .
O13 Mn3 O5 81.47(10) 4_445 .
O11 Mn3 O5 91.28(11) . .
O3 Mn3 O12 92.79(11) 1_545 .
O8 Mn3 O12 82.70(10) 4_545 .
O13 Mn3 O12 141.52(10) 4_445 .
O11 Mn3 O12 56.51(10) . .
O5 Mn3 O12 109.20(11) . .
O3 Mn3 C33 103.62(11) 1_545 .
O8 Mn3 C33 107.68(11) 4_545 .
O13 Mn3 C33 115.71(11) 4_445 .
O11 Mn3 C33 28.70(11) . .
O5 Mn3 C33 98.64(11) . .
O12 Mn3 C33 28.13(11) . .
C1 O1 Mn2 160.4(2) . .
C1 O1 Mn1 84.5(2) . .
Mn2 O1 Mn1 102.75(9) . .
Mn1 O1W H1WA 109.6 . .
Mn1 O1W H1WB 109.8 . .
H1WA O1W H1WB 108.9 . .
C1 O2 Mn1 98.6(2) . .
Mn1 O2W H2WA 110.7 . .
Mn1 O2W H2WB 110.2 . .
H2WA O2W H2WB 108.3 . .
C2 O3 Mn3 139.1(2) . 1_565
C2 O4 Mn2 130.7(2) . 1_565
C9 O5 Mn3 145.9(2) . .
C17 O6 Mn2 99.8(2) . .
C17 O7 Mn1 122.3(2) . .
C18 O8 Mn3 152.3(3) . 4_445
C18 O9 Mn2 116.6(2) . 4_445
C33 O11 Mn3 94.7(2) . .
C33 O12 Mn3 86.1(2) . .
C34 O13 Mn3 107.4(2) . 4_545
C34 O14 Mn2 150.7(2) . 4_545
C49 O16 Mn1 144.3(3) . .
C9 N1 C7 125.9(3) . .
C9 N1 C10 112.4(3) . .
C7 N1 C10 121.6(3) . .
C26 N2 C23 127.3(3) . .
C26 N2 C25 111.6(3) . .
C23 N2 C25 121.1(3) . .
C41 N3 C39 127.7(3) . .
C41 N3 C42 111.6(3) . .
C39 N3 C42 120.7(3) . .
C49 N4 C52 121.5(4) . .
C49 N4 C51 123.8(4) . .
C52 N4 C51 114.6(4) . .
O1 C1 O2 121.0(3) . .
O1 C1 C5 119.6(3) . .
O2 C1 C5 119.4(3) . .
O4 C2 O3 126.0(3) . .
O4 C2 C3 118.2(3) . .
O3 C2 C3 115.7(3) . .
C4 C3 C8 119.5(3) . .
C4 C3 C2 122.0(3) . .
C8 C3 C2 118.4(3) . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 119.9(3) . .
C6 C5 C1 119.2(3) . .
C4 C5 C1 120.8(3) . .
C7 C6 C5 120.3(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C8 C7 C6 119.6(3) . .
C8 C7 N1 119.6(3) . .
C6 C7 N1 120.6(3) . .
C7 C8 C3 120.8(3) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
O5 C9 N1 123.8(3) . .
O5 C9 C11 129.4(3) . .
N1 C9 C11 106.8(3) . .
N1 C10 C12 102.4(3) . .
N1 C10 H10A 111.3 . .
C12 C10 H10A 111.3 . .
N1 C10 H10B 111.3 . .
C12 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
C12 C11 C16 121.7(4) . .
C12 C11 C9 108.4(3) . .
C16 C11 C9 129.9(4) . .
C11 C12 C13 120.9(4) . .
C11 C12 C10 109.8(3) . .
C13 C12 C10 129.4(4) . .
C14 C13 C12 118.1(4) . .
C14 C13 H13 121.0 . .
C12 C13 H13 121.0 . .
C13 C14 C15 120.8(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 121.2(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C11 117.4(4) . .
C15 C16 H16 121.3 . .
C11 C16 H16 121.3 . .
O6 C17 O7 121.6(3) . .
O6 C17 C19 119.6(3) . .
O7 C17 C19 118.8(3) . .
O8 C18 O9 122.9(3) . .
O8 C18 C21 118.6(3) . .
O9 C18 C21 118.5(3) . .
C24 C19 C20 120.7(3) . .
C24 C19 C17 118.5(3) . .
C20 C19 C17 120.7(3) . .
C21 C20 C19 119.1(3) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 120.4(3) . .
C20 C21 C18 119.1(3) . .
C22 C21 C18 120.4(3) . .
C21 C22 C23 120.6(3) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 118.6(3) . .
C24 C23 N2 118.7(3) . .
C22 C23 N2 122.7(3) . .
C19 C24 C23 120.3(3) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
N2 C25 C28 103.0(3) . .
N2 C25 H25A 111.2 . .
C28 C25 H25A 111.2 . .
N2 C25 H25B 111.2 . .
C28 C25 H25B 111.2 . .
H25A C25 H25B 109.1 . .
O10 C26 N2 125.9(3) . .
O10 C26 C27 127.1(3) . .
N2 C26 C27 107.0(3) . .
C28 C27 C32 122.3(3) . .
C28 C27 C26 109.0(3) . .
C32 C27 C26 128.7(3) . .
C27 C28 C29 120.2(3) . .
C27 C28 C25 109.5(3) . .
C29 C28 C25 130.2(3) . .
C28 C29 C30 117.6(4) . .
C28 C29 H29 121.2 . .
C30 C29 H29 121.2 . .
C29 C30 C31 122.0(4) . .
C29 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C32 C31 C30 120.2(4) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C27 117.6(4) . .
C31 C32 H32 121.2 . .
C27 C32 H32 121.2 . .
O12 C33 O11 121.4(3) . .
O12 C33 C37 120.0(3) . .
O11 C33 C37 118.6(3) . .
O12 C33 Mn3 65.8(2) . .
O11 C33 Mn3 56.62(19) . .
C37 C33 Mn3 166.4(3) . .
O13 C34 O14 122.7(3) . .
O13 C34 C35 118.2(3) . .
O14 C34 C35 119.1(3) . .
C40 C35 C36 120.7(3) . .
C40 C35 C34 119.3(3) . .
C36 C35 C34 119.9(3) . .
C37 C36 C35 119.0(3) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C36 C37 C38 120.8(3) . .
C36 C37 C33 120.5(3) . .
C38 C37 C33 118.4(3) . .
C37 C38 C39 120.3(3) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 119.4(3) . .
C40 C39 N3 122.2(3) . .
C38 C39 N3 118.4(3) . .
C35 C40 C39 119.8(3) . .
C35 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
O15 C41 N3 126.5(4) . .
O15 C41 C44 127.0(4) . .
N3 C41 C44 106.5(3) . .
N3 C42 C43 102.9(3) . .
N3 C42 H42A 111.2 . .
C43 C42 H42A 111.2 . .
N3 C42 H42B 111.2 . .
C43 C42 H42B 111.2 . .
H42A C42 H42B 109.1 . .
C44 C43 C48 120.9(4) . .
C44 C43 C42 109.9(3) . .
C48 C43 C42 129.2(4) . .
C43 C44 C45 122.1(4) . .
C43 C44 C41 109.0(3) . .
C45 C44 C41 128.8(4) . .
C44 C45 C46 117.3(5) . .
C44 C45 H45 121.3 . .
C46 C45 H45 121.3 . .
C47 C46 C45 120.8(5) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C46 C47 C48 121.9(5) . .
C46 C47 H47 119.0 . .
C48 C47 H47 119.0 . .
C43 C48 C47 116.9(5) . .
C43 C48 H48 121.5 . .
C47 C48 H48 121.5 . .
O16 C49 N4 119.9(4) . .
O16 C49 C50 120.2(4) . .
N4 C49 C50 119.9(4) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N4 C51 H51A 109.5 . .
N4 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N4 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N4 C52 H52A 109.5 . .
N4 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N4 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
H3WA O3W H3WB 109.5 . .
C53 O17 H17 109.5 . .
C53 N5 C56 128.5(6) . .
C53 N5 C55 115.2(5) . .
C56 N5 C55 116.3(5) . .
N5 C53 O17 122.8(6) . .
N5 C53 C54 115.3(6) . .
O17 C53 C54 121.9(5) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N5 C55 H55A 109.5 . .
N5 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N5 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N5 C56 H56A 109.5 . .
N5 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N5 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O16 2.114(3) .
Mn1 O1W 2.131(3) .
Mn1 O2W 2.170(3) .
Mn1 O7 2.177(3) .
Mn1 O2 2.204(3) .
Mn1 O1 2.510(3) .
Mn2 O14 2.100(2) 4_445
Mn2 O9 2.165(2) 4_545
Mn2 O4 2.169(2) 1_545
Mn2 O6 2.194(2) .
Mn2 O1 2.247(2) .
Mn3 O3 2.118(3) 1_545
Mn3 O8 2.121(3) 4_545
Mn3 O13 2.186(3) 4_445
Mn3 O11 2.198(3) .
Mn3 O5 2.266(2) .
Mn3 O12 2.398(3) .
Mn3 C33 2.623(4) .
O1 C1 1.264(4) .
O1W H1WA 0.8594 .
O1W H1WB 0.8597 .
O2 C1 1.264(4) .
O2W H2WA 0.8684 .
O2W H2WB 0.8663 .
O3 C2 1.259(4) .
O3 Mn3 2.118(3) 1_565
O4 C2 1.257(4) .
O4 Mn2 2.169(2) 1_565
O5 C9 1.239(4) .
O6 C17 1.251(5) .
O7 C17 1.277(4) .
O8 C18 1.239(4) .
O8 Mn3 2.121(3) 4_445
O9 C18 1.274(4) .
O9 Mn2 2.165(2) 4_445
O10 C26 1.231(4) .
O11 C33 1.264(5) .
O12 C33 1.239(5) .
O13 C34 1.259(4) .
O13 Mn3 2.186(3) 4_545
O14 C34 1.268(4) .
O14 Mn2 2.100(2) 4_545
O15 C41 1.221(5) .
O16 C49 1.253(5) .
N1 C9 1.360(5) .
N1 C7 1.431(5) .
N1 C10 1.475(5) .
N2 C26 1.378(4) .
N2 C23 1.416(4) .
N2 C25 1.476(4) .
N3 C41 1.391(5) .
N3 C39 1.419(5) .
N3 C42 1.472(4) .
N4 C49 1.321(5) .
N4 C52 1.461(6) .
N4 C51 1.465(6) .
C1 C5 1.498(5) .
C2 C3 1.514(5) .
C3 C4 1.395(5) .
C3 C8 1.397(5) .
C4 C5 1.399(5) .
C4 H4 0.9300 .
C5 C6 1.396(5) .
C6 C7 1.390(5) .
C6 H6 0.9300 .
C7 C8 1.386(5) .
C8 H8 0.9300 .
C9 C11 1.480(5) .
C10 C12 1.492(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.384(5) .
C11 C16 1.387(6) .
C12 C13 1.389(5) .
C13 C14 1.381(7) .
C13 H13 0.9300 .
C14 C15 1.399(7) .
C14 H14 0.9300 .
C15 C16 1.386(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C19 1.506(5) .
C18 C21 1.517(5) .
C19 C24 1.392(5) .
C19 C20 1.394(5) .
C20 C21 1.390(4) .
C20 H20 0.9300 .
C21 C22 1.393(5) .
C22 C23 1.400(5) .
C22 H22 0.9300 .
C23 C24 1.400(5) .
C24 H24 0.9300 .
C25 C28 1.498(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.475(5) .
C27 C28 1.382(5) .
C27 C32 1.389(5) .
C28 C29 1.385(5) .
C29 C30 1.387(6) .
C29 H29 0.9300 .
C30 C31 1.391(6) .
C30 H30 0.9300 .
C31 C32 1.381(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C37 1.510(5) .
C34 C35 1.499(5) .
C35 C40 1.393(5) .
C35 C36 1.402(5) .
C36 C37 1.381(5) .
C36 H36 0.9300 .
C37 C38 1.390(5) .
C38 C39 1.396(5) .
C38 H38 0.9300 .
C39 C40 1.396(5) .
C40 H40 0.9300 .
C41 C44 1.476(5) .
C42 C43 1.496(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.378(6) .
C43 C48 1.391(6) .
C44 C45 1.384(6) .
C45 C46 1.390(7) .
C45 H45 0.9300 .
C46 C47 1.376(7) .
C46 H46 0.9300 .
C47 C48 1.396(7) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.489(6) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
O3W H3WA 0.8502 .
O3W H3WB 0.8496 .
O17 C53 1.274(7) .
O17 H17 0.8200 .
N5 C53 1.238(7) .
N5 C56 1.459(7) .
N5 C55 1.560(7) .
C53 C54 1.543(8) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
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
Mn2 O1 C1 O2 121.2(7) .
Mn1 O1 C1 O2 8.4(3) .
Mn2 O1 C1 C5 -58.6(9) .
Mn1 O1 C1 C5 -171.4(3) .
Mn1 O2 C1 O1 -9.6(4) .
Mn1 O2 C1 C5 170.2(3) .
Mn2 O4 C2 O3 -21.6(6) 1_565
Mn2 O4 C2 C3 159.8(2) 1_565
Mn3 O3 C2 O4 24.7(6) 1_565
Mn3 O3 C2 C3 -156.6(3) 1_565
O4 C2 C3 C4 19.4(5) .
O3 C2 C3 C4 -159.4(3) .
O4 C2 C3 C8 -160.5(3) .
O3 C2 C3 C8 20.8(5) .
C8 C3 C4 C5 -1.4(5) .
C2 C3 C4 C5 178.8(3) .
C3 C4 C5 C6 1.8(5) .
C3 C4 C5 C1 -178.3(3) .
O1 C1 C5 C6 -2.7(5) .
O2 C1 C5 C6 177.6(3) .
O1 C1 C5 C4 177.5(3) .
O2 C1 C5 C4 -2.3(5) .
C4 C5 C6 C7 -0.5(5) .
C1 C5 C6 C7 179.7(3) .
C5 C6 C7 C8 -1.2(5) .
C5 C6 C7 N1 175.2(3) .
C9 N1 C7 C8 -148.1(3) .
C10 N1 C7 C8 36.6(5) .
C9 N1 C7 C6 35.4(5) .
C10 N1 C7 C6 -139.8(4) .
C6 C7 C8 C3 1.6(5) .
N1 C7 C8 C3 -174.9(3) .
C4 C3 C8 C7 -0.3(5) .
C2 C3 C8 C7 179.5(3) .
Mn3 O5 C9 N1 -155.4(3) .
Mn3 O5 C9 C11 26.1(7) .
C7 N1 C9 O5 10.6(6) .
C10 N1 C9 O5 -173.8(3) .
C7 N1 C9 C11 -170.6(3) .
C10 N1 C9 C11 5.0(4) .
C9 N1 C10 C12 -4.5(4) .
C7 N1 C10 C12 171.3(3) .
O5 C9 C11 C12 175.3(4) .
N1 C9 C11 C12 -3.4(4) .
O5 C9 C11 C16 -5.2(7) .
N1 C9 C11 C16 176.1(4) .
C16 C11 C12 C13 1.5(6) .
C9 C11 C12 C13 -178.9(4) .
C16 C11 C12 C10 -179.0(4) .
C9 C11 C12 C10 0.6(4) .
N1 C10 C12 C11 2.2(4) .
N1 C10 C12 C13 -178.4(4) .
C11 C12 C13 C14 -1.6(6) .
C10 C12 C13 C14 179.0(4) .
C12 C13 C14 C15 0.7(7) .
C13 C14 C15 C16 0.5(7) .
C14 C15 C16 C11 -0.6(7) .
C12 C11 C16 C15 -0.4(6) .
C9 C11 C16 C15 -179.8(4) .
Mn2 O6 C17 O7 -4.1(4) .
Mn2 O6 C17 C19 177.2(3) .
Mn1 O7 C17 O6 -98.9(4) .
Mn1 O7 C17 C19 79.8(4) .
Mn3 O8 C18 O9 -56.8(7) 4_445
Mn3 O8 C18 C21 121.4(5) 4_445
Mn2 O9 C18 O8 8.4(5) 4_445
Mn2 O9 C18 C21 -169.8(2) 4_445
O6 C17 C19 C24 -160.3(3) .
O7 C17 C19 C24 21.0(5) .
O6 C17 C19 C20 22.7(5) .
O7 C17 C19 C20 -156.0(3) .
C24 C19 C20 C21 -4.6(5) .
C17 C19 C20 C21 172.3(3) .
C19 C20 C21 C22 3.8(5) .
C19 C20 C21 C18 -174.2(3) .
O8 C18 C21 C20 -13.1(5) .
O9 C18 C21 C20 165.3(3) .
O8 C18 C21 C22 168.9(3) .
O9 C18 C21 C22 -12.8(5) .
C20 C21 C22 C23 0.8(5) .
C18 C21 C22 C23 178.9(3) .
C21 C22 C23 C24 -4.7(5) .
C21 C22 C23 N2 176.3(3) .
C26 N2 C23 C24 -172.1(3) .
C25 N2 C23 C24 8.5(5) .
C26 N2 C23 C22 7.0(5) .
C25 N2 C23 C22 -172.5(3) .
C20 C19 C24 C23 0.8(5) .
C17 C19 C24 C23 -176.2(3) .
C22 C23 C24 C19 3.9(5) .
N2 C23 C24 C19 -177.1(3) .
C26 N2 C25 C28 -1.7(4) .
C23 N2 C25 C28 177.9(3) .
C23 N2 C26 O10 1.1(6) .
C25 N2 C26 O10 -179.4(4) .
C23 N2 C26 C27 -178.5(3) .
C25 N2 C26 C27 1.0(4) .
O10 C26 C27 C28 -179.4(4) .
N2 C26 C27 C28 0.2(4) .
O10 C26 C27 C32 -2.0(7) .
N2 C26 C27 C32 177.7(4) .
C32 C27 C28 C29 -2.7(6) .
C26 C27 C28 C29 175.0(3) .
C32 C27 C28 C25 -178.9(3) .
C26 C27 C28 C25 -1.3(4) .
N2 C25 C28 C27 1.8(4) .
N2 C25 C28 C29 -174.0(4) .
C27 C28 C29 C30 0.6(6) .
C25 C28 C29 C30 176.0(4) .
C28 C29 C30 C31 2.5(6) .
C29 C30 C31 C32 -3.6(6) .
C30 C31 C32 C27 1.5(6) .
C28 C27 C32 C31 1.6(6) .
C26 C27 C32 C31 -175.6(4) .
Mn3 O12 C33 O11 11.3(4) .
Mn3 O12 C33 C37 -166.2(3) .
Mn3 O11 C33 O12 -12.4(4) .
Mn3 O11 C33 C37 165.2(3) .
Mn3 O13 C34 O14 -3.1(4) 4_545
Mn3 O13 C34 C35 175.7(2) 4_545
Mn2 O14 C34 O13 -79.9(6) 4_545
Mn2 O14 C34 C35 101.3(5) 4_545
O13 C34 C35 C40 -10.5(5) .
O14 C34 C35 C40 168.3(3) .
O13 C34 C35 C36 165.7(3) .
O14 C34 C35 C36 -15.5(5) .
C40 C35 C36 C37 -0.4(5) .
C34 C35 C36 C37 -176.5(3) .
C35 C36 C37 C38 0.0(5) .
C35 C36 C37 C33 173.8(3) .
O12 C33 C37 C36 -3.2(6) .
O11 C33 C37 C36 179.3(3) .
Mn3 C33 C37 C36 -115.2(11) .
O12 C33 C37 C38 170.8(4) .
O11 C33 C37 C38 -6.8(5) .
Mn3 C33 C37 C38 58.7(12) .
C36 C37 C38 C39 0.9(5) .
C33 C37 C38 C39 -172.9(3) .
C37 C38 C39 C40 -1.5(5) .
C37 C38 C39 N3 178.0(3) .
C41 N3 C39 C40 3.9(6) .
C42 N3 C39 C40 -175.8(3) .
C41 N3 C39 C38 -175.6(3) .
C42 N3 C39 C38 4.7(5) .
C36 C35 C40 C39 -0.2(5) .
C34 C35 C40 C39 176.0(3) .
C38 C39 C40 C35 1.1(5) .
N3 C39 C40 C35 -178.4(3) .
C39 N3 C41 O15 3.7(7) .
C42 N3 C41 O15 -176.7(4) .
C39 N3 C41 C44 -176.3(3) .
C42 N3 C41 C44 3.4(4) .
C41 N3 C42 C43 -2.8(4) .
C39 N3 C42 C43 176.9(3) .
N3 C42 C43 C44 1.1(4) .
N3 C42 C43 C48 -178.6(4) .
C48 C43 C44 C45 0.5(6) .
C42 C43 C44 C45 -179.1(4) .
C48 C43 C44 C41 -179.4(4) .
C42 C43 C44 C41 0.9(4) .
O15 C41 C44 C43 177.4(4) .
N3 C41 C44 C43 -2.6(4) .
O15 C41 C44 C45 -2.5(7) .
N3 C41 C44 C45 177.4(4) .
C43 C44 C45 C46 0.3(6) .
C41 C44 C45 C46 -179.8(4) .
C44 C45 C46 C47 0.2(7) .
C45 C46 C47 C48 -1.4(7) .
C44 C43 C48 C47 -1.7(6) .
C42 C43 C48 C47 177.9(4) .
C46 C47 C48 C43 2.1(7) .
Mn1 O16 C49 N4 -173.9(3) .
Mn1 O16 C49 C50 6.5(7) .
C52 N4 C49 O16 3.6(6) .
C51 N4 C49 O16 -178.3(4) .
C52 N4 C49 C50 -176.9(4) .
C51 N4 C49 C50 1.3(6) .
C56 N5 C53 O17 178.1(5) .
C55 N5 C53 O17 -2.4(7) .
C56 N5 C53 C54 0.2(8) .
C55 N5 C53 C54 179.6(4) .
