#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:39:24 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238331.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_7238331
loop_
_publ_author_name
'Yao, Ru-Xin'
'Hao, Zheng-Ming'
'Guo, Cai-Hong'
'Zhang, Xian-Ming'
_publ_section_title
;
 Enantiomers of conformation-flexible
 cyclopentane-1,2,3,4-tetracarboxylate in metal--organic frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4416
_journal_paper_doi               10.1039/c0ce00144a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C66 H54 Mn4 N8 O21'
_chemical_formula_weight         1514.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                92.7640(10)
_cell_angle_beta                 91.5750(10)
_cell_angle_gamma                90.4070(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9211(5)
_cell_length_b                   15.8053(8)
_cell_length_c                   21.9313(12)
_cell_measurement_reflns_used    1808
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.21
_cell_volume                     3087.5(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SAINT (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         10723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0789
_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)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                6095
_reflns_number_total             10723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00144a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238331
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
Mn1 Mn 1.63529(10) 0.76492(6) 0.20584(4) 0.0360(3) Uani 1 1 d .
Mn2 Mn 1.62011(11) 0.87432(6) 0.35240(4) 0.0365(3) Uani 1 1 d .
Mn3 Mn 0.82478(12) 1.20633(7) 0.14369(5) 0.0485(3) Uani 1 1 d .
Mn4 Mn 1.27062(15) 0.39747(7) 0.32239(5) 0.0629(4) Uani 1 1 d .
N1 N 1.5497(5) 0.7066(3) 0.1148(2) 0.0342(13) Uani 1 1 d .
N2 N 1.7471(6) 0.8373(3) 0.1308(2) 0.0401(14) Uani 1 1 d .
N3 N 1.7581(6) 0.9911(3) 0.3840(2) 0.0436(14) Uani 1 1 d .
N4 N 1.5961(6) 0.8905(3) 0.4529(2) 0.0405(14) Uani 1 1 d .
N5 N 0.9584(6) 1.3011(4) 0.0884(3) 0.0572(17) Uani 1 1 d .
N6 N 0.7772(6) 1.1758(4) 0.0425(3) 0.0522(16) Uani 1 1 d .
N7 N 1.2740(9) 0.3711(4) 0.4218(3) 0.0646(19) Uani 1 1 d .
N8 N 1.5031(9) 0.4340(4) 0.3597(3) 0.072(2) Uani 1 1 d .
O1 O 1.4766(5) 0.7674(3) 0.3472(2) 0.0482(13) Uani 1 1 d .
O2 O 1.4623(5) 0.7063(3) 0.2536(2) 0.0561(13) Uani 1 1 d .
O3 O 1.2727(6) 0.5028(3) 0.2634(3) 0.0787(18) Uani 1 1 d .
O4 O 1.1467(6) 0.5327(3) 0.3466(2) 0.0700(16) Uani 1 1 d .
O5 O 0.9228(6) 0.5487(3) 0.2139(3) 0.084(2) Uani 1 1 d .
O6 O 0.7811(5) 0.6603(3) 0.2117(2) 0.0562(14) Uani 1 1 d .
O7 O 0.8636(5) 0.8028(3) 0.3665(2) 0.0551(13) Uani 1 1 d .
O8 O 0.7658(5) 0.8344(3) 0.2780(2) 0.0476(12) Uani 1 1 d .
O9 O 1.4905(5) 0.8779(3) 0.2095(2) 0.0521(13) Uani 1 1 d .
O10 O 1.4841(5) 0.9499(3) 0.29925(19) 0.0500(13) Uani 1 1 d .
O11 O 1.7124(7) 1.1593(5) 0.2355(3) 0.114(3) Uani 1 1 d .
O12 O 1.6225(7) 1.1199(5) 0.1506(3) 0.105(2) Uani 1 1 d .
O13 O 1.3264(7) 1.2663(4) 0.3025(3) 0.106(2) Uani 1 1 d .
O14 O 1.4073(9) 1.3114(4) 0.2193(4) 0.130(3) Uani 1 1 d .
O15 O 1.0143(5) 1.2245(3) 0.2175(2) 0.0640(15) Uani 1 1 d .
O16 O 1.0133(6) 1.1160(3) 0.1530(2) 0.0640(15) Uani 1 1 d .
C1 C 1.2429(7) 0.7099(4) 0.3144(3) 0.0405(17) Uani 1 1 d .
H1A H 1.2310 0.6967 0.3572 0.049 Uiso 1 1 calc R
C2 C 1.1637(7) 0.6417(4) 0.2736(3) 0.0380(16) Uani 1 1 d .
H2A H 1.1967 0.6452 0.2316 0.046 Uiso 1 1 calc R
C3 C 0.9981(7) 0.6676(4) 0.2774(3) 0.0383(16) Uani 1 1 d .
H3A H 0.9643 0.6533 0.3179 0.046 Uiso 1 1 calc R
C4 C 0.9995(7) 0.7635(4) 0.2758(3) 0.0427(17) Uani 1 1 d .
H4A H 0.9910 0.7791 0.2331 0.051 Uiso 1 1 calc R
C5 C 1.1551(7) 0.7903(5) 0.3014(4) 0.064(2) Uani 1 1 d .
H5A H 1.2071 0.8230 0.2721 0.077 Uiso 1 1 calc R
H5B H 1.1457 0.8251 0.3388 0.077 Uiso 1 1 calc R
C6 C 1.4079(7) 0.7276(4) 0.3037(3) 0.0340(15) Uani 1 1 d .
C7 C 1.1957(9) 0.5536(5) 0.2962(4) 0.056(2) Uani 1 1 d .
C8 C 0.8931(8) 0.6218(5) 0.2301(3) 0.0450(18) Uani 1 1 d .
C9 C 0.8699(7) 0.8019(4) 0.3101(3) 0.0403(16) Uani 1 1 d .
C10 C 1.3960(8) 1.0184(4) 0.2125(3) 0.0434(17) Uani 1 1 d .
H6A H 1.4091 1.0110 0.1683 0.052 Uiso 1 1 calc R
C11 C 1.4663(7) 1.1042(4) 0.2346(3) 0.0399(16) Uani 1 1 d .
H7A H 1.4826 1.1052 0.2790 0.048 Uiso 1 1 calc R
C12 C 1.3423(7) 1.1669(4) 0.2189(3) 0.0412(17) Uani 1 1 d .
H8A H 1.3410 1.1728 0.1746 0.049 Uiso 1 1 calc R
C13 C 1.1980(7) 1.1201(4) 0.2345(3) 0.0491(19) Uani 1 1 d .
H9A H 1.1805 1.1309 0.2781 0.059 Uiso 1 1 calc R
C14 C 1.2296(8) 1.0273(5) 0.2239(4) 0.075(3) Uani 1 1 d .
H10A H 1.1713 1.0043 0.1889 0.090 Uiso 1 1 calc R
H10B H 1.2030 0.9966 0.2593 0.090 Uiso 1 1 calc R
C15 C 1.4644(7) 0.9426(4) 0.2425(3) 0.0382(16) Uani 1 1 d .
C16 C 1.6103(9) 1.1264(5) 0.2051(4) 0.058(2) Uani 1 1 d .
C17 C 1.3611(8) 1.2546(5) 0.2491(4) 0.055(2) Uani 1 1 d .
C18 C 1.0674(7) 1.1546(5) 0.1991(4) 0.0476(18) Uani 1 1 d .
C19 C 1.8386(8) 0.9025(5) 0.1384(3) 0.055(2) Uani 1 1 d .
H11A H 1.8642 0.9218 0.1780 0.066 Uiso 1 1 calc R
C20 C 1.8999(8) 0.9446(5) 0.0900(4) 0.056(2) Uani 1 1 d .
H12A H 1.9634 0.9911 0.0976 0.067 Uiso 1 1 calc R
C21 C 1.8648(8) 0.9165(5) 0.0322(4) 0.054(2) Uani 1 1 d .
H13A H 1.9062 0.9429 -0.0005 0.065 Uiso 1 1 calc R
C22 C 1.7667(7) 0.8482(4) 0.0215(3) 0.0425(17) Uani 1 1 d .
C23 C 1.7103(7) 0.8093(4) 0.0722(3) 0.0367(15) Uani 1 1 d .
C24 C 1.7241(8) 0.8137(5) -0.0380(3) 0.056(2) Uani 1 1 d .
H14A H 1.7635 0.8377 -0.0721 0.067 Uiso 1 1 calc R
C25 C 1.6302(8) 0.7484(5) -0.0461(3) 0.056(2) Uani 1 1 d .
H15A H 1.6034 0.7288 -0.0856 0.067 Uiso 1 1 calc R
C26 C 1.5691(7) 0.7075(4) 0.0046(3) 0.0411(17) Uani 1 1 d .
C27 C 1.6073(7) 0.7388(4) 0.0642(3) 0.0343(15) Uani 1 1 d .
C28 C 1.4721(8) 0.6382(5) -0.0011(3) 0.053(2) Uani 1 1 d .
H16A H 1.4432 0.6156 -0.0396 0.064 Uiso 1 1 calc R
C29 C 1.4195(8) 0.6035(4) 0.0501(4) 0.054(2) Uani 1 1 d .
H17A H 1.3575 0.5559 0.0468 0.065 Uiso 1 1 calc R
C30 C 1.4593(8) 0.6400(4) 0.1069(3) 0.052(2) Uani 1 1 d .
H18A H 1.4205 0.6165 0.1413 0.062 Uiso 1 1 calc R
C31 C 1.8319(8) 1.0424(5) 0.3497(4) 0.062(2) Uani 1 1 d .
H19A H 1.8251 1.0325 0.3075 0.074 Uiso 1 1 calc R
C32 C 1.9204(10) 1.1116(6) 0.3730(5) 0.085(3) Uani 1 1 d .
H20A H 1.9674 1.1480 0.3473 0.102 Uiso 1 1 calc R
C33 C 1.9339(10) 1.1226(6) 0.4347(5) 0.083(3) Uani 1 1 d .
H21A H 1.9949 1.1662 0.4514 0.099 Uiso 1 1 calc R
C34 C 1.8596(9) 1.0710(5) 0.4734(4) 0.065(2) Uani 1 1 d .
C35 C 1.7701(8) 1.0047(4) 0.4449(3) 0.0474(18) Uani 1 1 d .
C36 C 1.8634(11) 1.0811(6) 0.5381(4) 0.085(3) Uani 1 1 d .
H22A H 1.9218 1.1243 0.5570 0.102 Uiso 1 1 calc R
C37 C 1.7862(11) 1.0308(6) 0.5720(4) 0.078(3) Uani 1 1 d .
H23A H 1.7929 1.0392 0.6143 0.094 Uiso 1 1 calc R
C38 C 1.6930(10) 0.9640(5) 0.5463(4) 0.063(2) Uani 1 1 d .
C39 C 1.6844(8) 0.9514(4) 0.4817(3) 0.0446(18) Uani 1 1 d .
C40 C 1.6052(11) 0.9094(6) 0.5786(4) 0.076(3) Uani 1 1 d .
H24A H 1.6088 0.9145 0.6211 0.091 Uiso 1 1 calc R
C41 C 1.5152(10) 0.8493(5) 0.5509(4) 0.068(2) Uani 1 1 d .
H25A H 1.4565 0.8138 0.5732 0.081 Uiso 1 1 calc R
C42 C 1.5141(8) 0.8426(4) 0.4865(4) 0.055(2) Uani 1 1 d .
H26A H 1.4517 0.8020 0.4668 0.066 Uiso 1 1 calc R
C43 C 1.0445(9) 1.3642(6) 0.1122(4) 0.074(3) Uani 1 1 d .
H27A H 1.0562 1.3708 0.1545 0.088 Uiso 1 1 calc R
C44 C 1.1176(10) 1.4208(6) 0.0760(5) 0.093(3) Uani 1 1 d .
H28A H 1.1767 1.4644 0.0938 0.112 Uiso 1 1 calc R
C45 C 1.1016(10) 1.4114(6) 0.0148(5) 0.082(3) Uani 1 1 d .
H29A H 1.1528 1.4479 -0.0095 0.098 Uiso 1 1 calc R
C46 C 1.0108(9) 1.3487(6) -0.0123(4) 0.066(2) Uani 1 1 d .
C47 C 0.9387(8) 1.2943(5) 0.0271(3) 0.053(2) Uani 1 1 d .
C48 C 0.9870(12) 1.3356(7) -0.0755(5) 0.092(3) Uani 1 1 d .
H30A H 1.0351 1.3710 -0.1016 0.110 Uiso 1 1 calc R
C49 C 0.8972(12) 1.2739(7) -0.0992(4) 0.084(3) Uani 1 1 d .
H31A H 0.8836 1.2676 -0.1414 0.100 Uiso 1 1 calc R
C50 C 0.8202(10) 1.2163(6) -0.0606(4) 0.066(2) Uani 1 1 d .
C51 C 0.8443(8) 1.2270(5) 0.0027(3) 0.0509(19) Uani 1 1 d .
C52 C 0.7245(11) 1.1513(7) -0.0827(4) 0.084(3) Uani 1 1 d .
H32A H 0.7065 1.1427 -0.1246 0.101 Uiso 1 1 calc R
C53 C 0.6575(10) 1.1004(6) -0.0433(4) 0.078(3) Uani 1 1 d .
H33A H 0.5923 1.0574 -0.0577 0.094 Uiso 1 1 calc R
C54 C 0.6879(8) 1.1136(5) 0.0192(4) 0.060(2) Uani 1 1 d .
H34A H 0.6438 1.0774 0.0458 0.073 Uiso 1 1 calc R
C55 C 1.1603(12) 0.3421(5) 0.4526(5) 0.087(3) Uani 1 1 d .
H35A H 1.0684 0.3330 0.4321 0.104 Uiso 1 1 calc R
C56 C 1.1724(15) 0.3242(6) 0.5161(5) 0.100(4) Uani 1 1 d .
H36A H 1.0910 0.3042 0.5369 0.119 Uiso 1 1 calc R
C57 C 1.3106(17) 0.3382(6) 0.5446(5) 0.103(4) Uani 1 1 d .
H37A H 1.3227 0.3266 0.5857 0.124 Uiso 1 1 calc R
C58 C 1.4327(14) 0.3691(6) 0.5138(4) 0.086(3) Uani 1 1 d .
C59 C 1.4100(11) 0.3845(5) 0.4515(4) 0.063(2) Uani 1 1 d .
C60 C 1.5755(17) 0.3845(6) 0.5422(5) 0.110(5) Uani 1 1 d .
H38A H 1.5904 0.3745 0.5834 0.132 Uiso 1 1 calc R
C61 C 1.6910(15) 0.4137(7) 0.5097(6) 0.108(4) Uani 1 1 d .
H39A H 1.7841 0.4227 0.5291 0.130 Uiso 1 1 calc R
C62 C 1.6733(13) 0.4309(6) 0.4468(6) 0.088(3) Uani 1 1 d .
C63 C 1.5310(11) 0.4167(5) 0.4174(4) 0.069(2) Uani 1 1 d .
C64 C 1.7856(14) 0.4642(7) 0.4127(7) 0.115(5) Uani 1 1 d .
H40A H 1.8799 0.4750 0.4306 0.138 Uiso 1 1 calc R
C65 C 1.7591(13) 0.4816(6) 0.3523(7) 0.106(4) Uani 1 1 d .
H41A H 1.8343 0.5032 0.3288 0.128 Uiso 1 1 calc R
C66 C 1.6144(13) 0.4654(6) 0.3279(5) 0.095(3) Uani 1 1 d .
H42A H 1.5948 0.4772 0.2874 0.114 Uiso 1 1 calc R
O1W O 1.0447(7) 0.3525(5) 0.3016(4) 0.152(4) Uani 1 1 d .
H43A H 0.9620 0.3764 0.2935 0.183 Uiso 1 1 d R
H44A H 1.0408 0.3027 0.2851 0.183 Uiso 1 1 d R
O2W O 0.6932(7) 1.3152(4) 0.1632(3) 0.107(2) Uani 1 1 d .
H45A H 0.6691 1.3453 0.1945 0.129 Uiso 1 1 d R
H46A H 0.6410 1.3313 0.1329 0.129 Uiso 1 1 d R
O3W O 0.7233(6) 0.4746(3) 0.1300(3) 0.0839(18) Uani 1 1 d .
H47A H 0.8141 0.4801 0.1201 0.101 Uiso 1 1 d R
H48A H 0.6814 0.5224 0.1272 0.101 Uiso 1 1 d R
O4W O 0.4207(7) 0.4612(4) 0.1624(3) 0.107(2) Uani 1 1 d .
H49A H 0.3770 0.4990 0.1841 0.128 Uiso 1 1 d R
H50A H 0.3727 0.4149 0.1652 0.128 Uiso 1 1 d R
O5W O 1.3068(12) 0.7392(6) 0.6593(4) 0.209(5) Uani 1 1 d .
H51A H 1.3082 0.7620 0.6977 0.250 Uiso 1 1 d R
H52A H 1.2546 0.6912 0.6500 0.250 Uiso 1 1 d R
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
O6 Mn1 O2 93.76(19) 1_655 .
O6 Mn1 O8 90.47(17) 1_655 1_655
O2 Mn1 O8 103.58(18) . 1_655
O6 Mn1 O9 174.10(18) 1_655 .
O2 Mn1 O9 85.25(19) . .
O8 Mn1 O9 84.12(17) 1_655 .
O6 Mn1 N1 87.64(18) 1_655 .
O2 Mn1 N1 92.15(19) . .
O8 Mn1 N1 164.25(18) 1_655 .
O9 Mn1 N1 98.21(17) . .
O6 Mn1 N2 100.50(19) 1_655 .
O2 Mn1 N2 158.63(18) . .
O8 Mn1 N2 92.21(18) 1_655 .
O9 Mn1 N2 82.11(18) . .
N1 Mn1 N2 72.80(18) . .
O10 Mn2 O1 96.15(18) . .
O10 Mn2 O8 95.02(17) . 1_655
O1 Mn2 O8 97.41(18) . 1_655
O10 Mn2 N4 116.23(19) . .
O1 Mn2 N4 91.83(19) . .
O8 Mn2 N4 146.26(18) 1_655 .
O10 Mn2 N3 89.59(19) . .
O1 Mn2 N3 165.01(19) . .
O8 Mn2 N3 95.87(18) 1_655 .
N4 Mn2 N3 73.2(2) . .
O10 Mn2 O7 148.15(18) . 1_655
O1 Mn2 O7 99.43(17) . 1_655
O8 Mn2 O7 55.60(15) 1_655 1_655
N4 Mn2 O7 90.93(18) . 1_655
N3 Mn2 O7 82.41(18) . 1_655
O2W Mn3 O16 157.9(2) . .
O2W Mn3 O12 91.4(3) . 1_455
O16 Mn3 O12 101.7(2) . 1_455
O2W Mn3 N6 103.8(2) . .
O16 Mn3 N6 95.9(2) . .
O12 Mn3 N6 80.8(2) 1_455 .
O2W Mn3 O15 100.8(2) . .
O16 Mn3 O15 57.05(18) . .
O12 Mn3 O15 124.8(2) 1_455 .
N6 Mn3 O15 143.8(2) . .
O2W Mn3 N5 82.1(2) . .
O16 Mn3 N5 94.9(2) . .
O12 Mn3 N5 149.1(2) 1_455 .
N6 Mn3 N5 71.6(2) . .
O15 Mn3 N5 86.1(2) . .
O2W Mn3 O11 82.3(2) . 1_455
O16 Mn3 O11 91.6(2) . 1_455
O12 Mn3 O11 52.4(2) 1_455 1_455
N6 Mn3 O11 133.1(2) . 1_455
O15 Mn3 O11 76.1(2) . 1_455
N5 Mn3 O11 153.6(2) . 1_455
O2W Mn3 C18 129.6(3) . .
O16 Mn3 C18 28.31(19) . .
O12 Mn3 C18 114.5(2) 1_455 .
N6 Mn3 C18 121.8(2) . .
O15 Mn3 C18 28.82(19) . .
N5 Mn3 C18 92.2(2) . .
O11 Mn3 C18 81.6(2) 1_455 .
O3 Mn4 O1W 98.5(3) . .
O3 Mn4 O13 129.4(3) . 1_545
O1W Mn4 O13 83.1(3) . 1_545
O3 Mn4 N7 140.3(2) . .
O1W Mn4 N7 96.9(3) . .
O13 Mn4 N7 88.7(3) 1_545 .
O3 Mn4 N8 90.5(2) . .
O1W Mn4 N8 170.1(3) . .
O13 Mn4 N8 94.5(3) 1_545 .
N7 Mn4 N8 73.5(3) . .
O3 Mn4 O4 56.63(19) . .
O1W Mn4 O4 83.8(2) . .
O13 Mn4 O4 166.4(2) 1_545 .
N7 Mn4 O4 89.1(2) . .
N8 Mn4 O4 97.8(2) . .
C30 N1 C27 117.4(6) . .
C30 N1 Mn1 126.0(4) . .
C27 N1 Mn1 116.3(4) . .
C19 N2 C23 117.6(6) . .
C19 N2 Mn1 127.0(5) . .
C23 N2 Mn1 115.3(4) . .
C31 N3 C35 118.0(6) . .
C31 N3 Mn2 127.3(5) . .
C35 N3 Mn2 114.7(5) . .
C42 N4 C39 118.1(6) . .
C42 N4 Mn2 125.8(5) . .
C39 N4 Mn2 115.9(4) . .
C43 N5 C47 118.1(7) . .
C43 N5 Mn3 125.4(6) . .
C47 N5 Mn3 116.4(5) . .
C54 N6 C51 117.8(7) . .
C54 N6 Mn3 125.6(5) . .
C51 N6 Mn3 116.6(5) . .
C55 N7 C59 118.9(8) . .
C55 N7 Mn4 126.2(6) . .
C59 N7 Mn4 114.8(6) . .
C63 N8 C66 118.3(9) . .
C63 N8 Mn4 115.5(7) . .
C66 N8 Mn4 126.0(7) . .
C6 O1 Mn2 133.4(4) . .
C6 O2 Mn1 129.5(4) . .
C7 O3 Mn4 97.8(5) . .
C7 O4 Mn4 84.3(5) . .
C8 O6 Mn1 155.5(5) . 1_455
C9 O7 Mn2 85.6(4) . 1_455
C9 O8 Mn1 124.1(4) . 1_455
C9 O8 Mn2 98.0(4) . 1_455
Mn1 O8 Mn2 110.01(19) 1_455 1_455
C15 O9 Mn1 141.3(4) . .
C15 O10 Mn2 126.3(4) . .
C16 O11 Mn3 90.1(6) . 1_655
C16 O12 Mn3 97.9(6) . 1_655
C17 O13 Mn4 111.1(6) . 1_565
C18 O15 Mn3 88.7(4) . .
C18 O16 Mn3 93.3(4) . .
C6 C1 C2 117.9(6) . .
C6 C1 C5 107.9(5) . .
C2 C1 C5 103.5(5) . .
C1 C2 C7 111.0(5) . .
C1 C2 C3 102.5(5) . .
C7 C2 C3 113.8(5) . .
C4 C3 C8 115.1(5) . .
C4 C3 C2 105.1(5) . .
C8 C3 C2 114.6(6) . .
C9 C4 C3 111.3(5) . .
C9 C4 C5 114.7(6) . .
C3 C4 C5 104.6(5) . .
C1 C5 C4 108.0(6) . .
O2 C6 O1 125.4(6) . .
O2 C6 C1 119.7(6) . .
O1 C6 C1 114.8(6) . .
O4 C7 O3 121.3(7) . .
O4 C7 C2 119.9(8) . .
O3 C7 C2 118.8(7) . .
O5 C8 O6 124.1(7) . .
O5 C8 C3 117.9(6) . .
O6 C8 C3 118.0(6) . .
O7 C9 O8 120.8(6) . .
O7 C9 C4 122.6(6) . .
O8 C9 C4 116.6(6) . .
C14 C10 C15 112.7(6) . .
C14 C10 C11 105.1(6) . .
C15 C10 C11 114.1(5) . .
C16 C11 C12 111.1(5) . .
C16 C11 C10 115.1(6) . .
C12 C11 C10 102.5(5) . .
C17 C12 C11 115.1(6) . .
C17 C12 C13 114.9(6) . .
C11 C12 C13 103.4(5) . .
C18 C13 C14 116.6(6) . .
C18 C13 C12 109.6(5) . .
C14 C13 C12 106.0(6) . .
C13 C14 C10 107.7(6) . .
O9 C15 O10 125.8(6) . .
O9 C15 C10 118.1(6) . .
O10 C15 C10 116.0(6) . .
O12 C16 O11 118.3(8) . .
O12 C16 C11 121.3(7) . .
O11 C16 C11 120.0(8) . .
O14 C17 O13 122.1(8) . .
O14 C17 C12 118.9(9) . .
O13 C17 C12 119.0(8) . .
O16 C18 O15 120.6(7) . .
O16 C18 C13 121.4(7) . .
O15 C18 C13 117.9(7) . .
O16 C18 Mn3 58.4(4) . .
O15 C18 Mn3 62.5(4) . .
C13 C18 Mn3 174.7(5) . .
N2 C19 C20 123.7(7) . .
C21 C20 C19 118.7(7) . .
C20 C21 C22 120.1(7) . .
C21 C22 C23 117.8(6) . .
C21 C22 C24 124.0(7) . .
C23 C22 C24 118.2(6) . .
N2 C23 C22 122.1(6) . .
N2 C23 C27 117.4(6) . .
C22 C23 C27 120.5(6) . .
C25 C24 C22 122.0(7) . .
C24 C25 C26 121.4(7) . .
C28 C26 C27 117.1(6) . .
C28 C26 C25 123.9(6) . .
C27 C26 C25 119.0(6) . .
N1 C27 C26 123.1(6) . .
N1 C27 C23 118.1(5) . .
C26 C27 C23 118.9(6) . .
C29 C28 C26 119.6(7) . .
C28 C29 C30 119.4(7) . .
N1 C30 C29 123.3(7) . .
N3 C31 C32 123.9(8) . .
C33 C32 C31 117.0(9) . .
C32 C33 C34 122.0(8) . .
C33 C34 C36 125.0(8) . .
C33 C34 C35 116.1(8) . .
C36 C34 C35 118.9(8) . .
N3 C35 C34 122.9(7) . .
N3 C35 C39 117.6(6) . .
C34 C35 C39 119.4(7) . .
C37 C36 C34 121.6(8) . .
C36 C37 C38 122.4(8) . .
C40 C38 C39 115.5(7) . .
C40 C38 C37 126.1(8) . .
C39 C38 C37 118.3(8) . .
N4 C39 C38 122.7(7) . .
N4 C39 C35 117.8(6) . .
C38 C39 C35 119.4(7) . .
C41 C40 C38 122.8(8) . .
C40 C41 C42 117.1(8) . .
N4 C42 C41 123.8(7) . .
N5 C43 C44 122.2(9) . .
C45 C44 C43 119.3(9) . .
C44 C45 C46 121.1(9) . .
C45 C46 C48 124.4(9) . .
C45 C46 C47 116.7(9) . .
C48 C46 C47 118.9(9) . .
N5 C47 C46 122.7(8) . .
N5 C47 C51 117.1(7) . .
C46 C47 C51 120.2(8) . .
C49 C48 C46 121.8(10) . .
C48 C49 C50 121.4(9) . .
C52 C50 C51 118.1(9) . .
C52 C50 C49 124.0(9) . .
C51 C50 C49 117.9(9) . .
N6 C51 C50 122.0(8) . .
N6 C51 C47 118.2(7) . .
C50 C51 C47 119.8(8) . .
C53 C52 C50 120.0(9) . .
C52 C53 C54 119.1(9) . .
N6 C54 C53 123.0(8) . .
N7 C55 C56 123.0(10) . .
C57 C56 C55 116.7(11) . .
C56 C57 C58 121.9(10) . .
C57 C58 C59 117.2(11) . .
C57 C58 C60 123.0(11) . .
C59 C58 C60 119.8(11) . .
N7 C59 C58 122.2(10) . .
N7 C59 C63 118.0(7) . .
C58 C59 C63 119.8(9) . .
C61 C60 C58 120.5(11) . .
C60 C61 C62 121.9(11) . .
C64 C62 C63 117.3(11) . .
C64 C62 C61 123.8(12) . .
C63 C62 C61 118.8(12) . .
N8 C63 C62 122.8(10) . .
N8 C63 C59 117.9(8) . .
C62 C63 C59 119.3(10) . .
C65 C64 C62 120.7(12) . .
C64 C65 C66 117.3(12) . .
N8 C66 C65 123.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.118(5) 1_655
Mn1 O2 2.121(5) .
Mn1 O8 2.186(4) 1_655
Mn1 O9 2.211(5) .
Mn1 N1 2.269(5) .
Mn1 N2 2.295(5) .
Mn2 O10 2.082(4) .
Mn2 O1 2.110(4) .
Mn2 O8 2.186(5) 1_655
Mn2 N4 2.222(5) .
Mn2 N3 2.280(5) .
Mn2 O7 2.474(5) 1_655
Mn3 O2W 2.122(6) .
Mn3 O16 2.226(5) .
Mn3 O12 2.268(7) 1_455
Mn3 N6 2.277(6) .
Mn3 O15 2.315(5) .
Mn3 N5 2.316(6) .
Mn3 O11 2.421(7) 1_455
Mn3 C18 2.609(7) .
Mn4 O3 2.157(5) .
Mn4 O1W 2.161(6) .
Mn4 O13 2.162(7) 1_545
Mn4 N7 2.238(7) .
Mn4 N8 2.269(7) .
Mn4 O4 2.456(6) .
N1 C30 1.324(7) .
N1 C27 1.355(7) .
N2 C19 1.311(8) .
N2 C23 1.369(7) .
N3 C31 1.318(8) .
N3 C35 1.343(8) .
N4 C42 1.315(8) .
N4 C39 1.360(8) .
N5 C43 1.331(9) .
N5 C47 1.350(9) .
N6 C54 1.335(8) .
N6 C51 1.365(8) .
N7 C55 1.326(10) .
N7 C59 1.371(9) .
N8 C63 1.324(10) .
N8 C66 1.336(11) .
O1 C6 1.260(7) .
O2 C6 1.245(7) .
O3 C7 1.270(9) .
O4 C7 1.258(9) .
O5 C8 1.225(8) .
O6 C8 1.241(7) .
O6 Mn1 2.118(5) 1_455
O7 C9 1.241(7) .
O7 Mn2 2.474(5) 1_455
O8 C9 1.276(7) .
O8 Mn1 2.186(4) 1_455
O8 Mn2 2.186(5) 1_455
O9 C15 1.250(7) .
O10 C15 1.251(7) .
O11 C16 1.214(8) .
O11 Mn3 2.421(7) 1_655
O12 C16 1.203(9) .
O12 Mn3 2.268(7) 1_655
O13 C17 1.226(9) .
O13 Mn4 2.162(7) 1_565
O14 C17 1.211(9) .
O15 C18 1.258(8) .
O16 C18 1.239(8) .
C1 C6 1.523(8) .
C1 C2 1.524(8) .
C1 C5 1.532(9) .
C2 C7 1.527(9) .
C2 C3 1.539(8) .
C3 C4 1.518(8) .
C3 C8 1.531(8) .
C4 C9 1.511(9) .
C4 C5 1.533(8) .
C10 C14 1.518(10) .
C10 C15 1.519(8) .
C10 C11 1.542(8) .
C11 C16 1.501(10) .
C11 C12 1.534(8) .
C12 C17 1.513(9) .
C12 C13 1.536(8) .
C13 C18 1.503(9) .
C13 C14 1.504(10) .
C19 C20 1.401(9) .
C20 C21 1.351(9) .
C21 C22 1.392(9) .
C22 C23 1.400(8) .
C22 C24 1.430(9) .
C23 C27 1.440(8) .
C24 C25 1.326(9) .
C25 C26 1.432(9) .
C26 C28 1.390(9) .
C26 C27 1.407(8) .
C28 C29 1.366(9) .
C29 C30 1.383(9) .
C31 C32 1.412(11) .
C32 C33 1.357(11) .
C33 C34 1.386(11) .
C34 C36 1.418(11) .
C34 C35 1.423(9) .
C35 C39 1.428(9) .
C36 C37 1.320(11) .
C37 C38 1.424(11) .
C38 C40 1.393(11) .
C38 C39 1.421(9) .
C40 C41 1.351(11) .
C41 C42 1.409(10) .
C43 C44 1.395(11) .
C44 C45 1.345(12) .
C45 C46 1.378(12) .
C46 C48 1.400(12) .
C46 C47 1.413(10) .
C47 C51 1.427(10) .
C48 C49 1.336(12) .
C49 C50 1.453(12) .
C50 C52 1.392(12) .
C50 C51 1.401(10) .
C52 C53 1.356(12) .
C53 C54 1.395(10) .
C55 C56 1.436(12) .
C56 C57 1.379(13) .
C57 C58 1.396(13) .
C58 C59 1.410(11) .
C58 C60 1.417(14) .
C59 C63 1.433(11) .
C60 C61 1.360(15) .
C61 C62 1.424(14) .
C62 C64 1.382(15) .
C62 C63 1.420(11) .
C64 C65 1.380(14) .
C65 C66 1.401(12) .
