#------------------------------------------------------------------------------
#$Date: 2018-09-07 14:47:04 +0300 (Fri, 07 Sep 2018) $
#$Revision: 210532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103979.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_7103979
loop_
_publ_author_name
'Khan, M. Ishaque'
'Tabussum, Saadia'
'Doedens, Robert J.'
_publ_section_title
;
 A novel cationic heteropolyoxovanadium(IV) cluster functionalized with
 organic ligands: synthesis and characterization of the fully reduced
 species [MnIIVIV6O6{(OCH2CH2)2N(CH2CH2OH)}6]Cl2
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   4
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              532
_journal_page_last               533
_journal_paper_doi               10.1039/b211195k
_journal_year                    2003
_chemical_formula_sum            'C36 H78 Cl2 Mn N6 O24 V6'
_chemical_formula_weight         1410.52
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.2680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2208(5)
_cell_length_b                   21.5041(9)
_cell_length_c                   11.8126(5)
_cell_measurement_reflns_used    6317
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.7
_cell_volume                     2656.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '25s frames at 0.3 deg omega increments'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28954
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   'semi-empirical from equivalents'
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         12675
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.058P)²+1.7P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                9480
_reflns_number_total             12675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211195k.txt
_cod_data_source_block           isk77
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7103979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23670(8) 0.11659(4) 0.97249(8) 0.01717(14) Uani 1 1 d . . .
V1 V 0.18064(8) 0.09361(4) 1.22317(8) 0.01758(19) Uani 1 1 d . . .
V2 V 0.10042(8) 0.22790(4) 1.07640(8) 0.01867(19) Uani 1 1 d . . .
V3 V 0.20142(8) 0.25694(4) 0.85285(8) 0.0204(2) Uani 1 1 d . . .
V4 V 0.29013(8) 0.14007(4) 0.72097(8) 0.0212(2) Uani 1 1 d . . .
V5 V 0.37105(8) 0.00648(4) 0.86543(8) 0.0208(2) Uani 1 1 d . . .
V6 V 0.27311(8) -0.02283(4) 1.09185(8) 0.0209(2) Uani 1 1 d . . .
Cl1 Cl 0.83580(15) 0.00743(9) 0.53684(16) 0.0503(4) Uani 1 1 d . . .
Cl2 Cl 0.37440(16) -0.23983(10) 0.54037(18) 0.0603(5) Uani 1 1 d . . .
O1 O 0.0782(3) 0.13558(16) 1.0338(3) 0.0175(7) Uani 1 1 d . . .
O2 O 0.1974(3) 0.18697(17) 1.2307(3) 0.0199(8) Uani 1 1 d . . .
O3 O 0.2706(3) 0.21444(16) 1.0192(3) 0.0197(8) Uani 1 1 d . . .
O4 O 0.0544(3) 0.25844(17) 0.9026(3) 0.0238(8) Uani 1 1 d . . .
O5 O 0.1530(3) 0.15626(16) 0.7914(3) 0.0187(8) Uani 1 1 d . . .
O6 O 0.3350(3) 0.22206(17) 0.7932(4) 0.0264(9) Uani 1 1 d . . .
O7 O 0.3949(3) 0.09893(17) 0.9080(3) 0.0205(8) Uani 1 1 d . . .
O8 O 0.2714(3) 0.04692(18) 0.7122(3) 0.0241(9) Uani 1 1 d . . .
O9 O 0.2025(3) 0.01825(16) 0.9256(3) 0.0196(8) Uani 1 1 d . . .
O10 O 0.4190(3) -0.02254(18) 1.0388(3) 0.0236(8) Uani 1 1 d . . .
O11 O 0.3210(3) 0.07791(16) 1.1547(3) 0.0191(8) Uani 1 1 d . . .
O12 O 0.1390(3) 0.01067(17) 1.1511(3) 0.0209(8) Uani 1 1 d . . .
O13 O 0.2471(3) 0.08158(19) 1.3654(3) 0.0257(9) Uani 1 1 d . . .
O14 O -0.0278(3) 0.25204(19) 1.0903(3) 0.0288(9) Uani 1 1 d . . .
O15 O 0.2619(4) 0.32510(18) 0.8775(4) 0.0306(9) Uani 1 1 d . . .
O16 O 0.2216(4) 0.15239(19) 0.5790(3) 0.0300(9) Uani 1 1 d . . .
O17 O 0.4992(3) -0.01749(19) 0.8497(4) 0.0322(9) Uani 1 1 d . . .
O18 O 0.2213(4) -0.09267(18) 1.0755(4) 0.0325(9) Uani 1 1 d . . .
O19A O -0.2437(7) 0.0745(3) 1.2859(6) 0.061 Uiso 0.749(7) 1 d PD . .
O19B O -0.2749(17) 0.1357(10) 1.2177(17) 0.061 Uiso 0.251(7) 1 d PD . .
O20 O 0.2003(4) 0.4766(2) 1.1363(4) 0.0462(11) Uani 1 1 d . . .
O21 O 0.0465(6) 0.4082(3) 0.5747(6) 0.0764(17) Uani 1 1 d . . .
O22 O 0.7302(4) 0.0785(3) 0.7044(4) 0.0532(13) Uani 1 1 d . . .
O23A O 0.3111(8) -0.2401(4) 0.7696(8) 0.061 Uiso 0.607(7) 1 d PD . .
O23B O 0.1846(12) -0.1987(6) 0.6533(11) 0.061 Uiso 0.393(7) 1 d PD . .
O24 O 0.5387(5) -0.1501(3) 1.4522(5) 0.0705(16) Uani 1 1 d . . .
N1 N -0.0171(4) 0.0875(2) 1.2085(4) 0.0203(10) Uani 1 1 d . . .
N2 N 0.2243(4) 0.3047(2) 1.1703(4) 0.0217(10) Uani 1 1 d . . .
N3 N 0.0491(4) 0.2685(2) 0.6784(4) 0.0282(11) Uani 1 1 d . . .
N4 N 0.4878(4) 0.1455(2) 0.7336(4) 0.0250(10) Uani 1 1 d . . .
N5 N 0.2494(4) -0.0704(2) 0.7734(4) 0.0251(11) Uani 1 1 d . . .
N6 N 0.4260(4) -0.0352(2) 1.2661(4) 0.0253(10) Uani 1 1 d . . .
C1 C -0.0291(5) 0.0196(3) 1.2299(5) 0.0258(12) Uani 1 1 d . . .
H1A H -0.1183 0.0091 1.2109 0.031 Uiso 1 1 calc R . .
H1B H 0.0174 0.0099 1.3148 0.031 Uiso 1 1 calc R . .
C2 C 0.0248(5) -0.0185(3) 1.1499(5) 0.0261(12) Uani 1 1 d . . .
H2A H 0.0430 -0.0606 1.1810 0.031 Uiso 1 1 calc R . .
H2B H -0.0371 -0.0205 1.0675 0.031 Uiso 1 1 calc R . .
C3 C -0.1060(5) 0.1072(3) 1.0848(4) 0.0212(11) Uani 1 1 d . . .
H3A H -0.1353 0.1492 1.0899 0.025 Uiso 1 1 calc R . .
H3B H -0.1802 0.0802 1.0595 0.025 Uiso 1 1 calc R . .
C4 C -0.0454(4) 0.1054(3) 0.9893(5) 0.0221(11) Uani 1 1 d . . .
H4A H -0.0355 0.0626 0.9686 0.027 Uiso 1 1 calc R . .
H4B H -0.1006 0.1263 0.9164 0.027 Uiso 1 1 calc R . .
C5 C -0.0401(5) 0.1256(3) 1.3063(5) 0.0237(12) Uani 1 1 d . . .
H5A H 0.0141 0.1091 1.3845 0.028 Uiso 1 1 calc R . .
H5B H -0.0118 0.1678 1.3011 0.028 Uiso 1 1 calc R . .
C6 C -0.1730(7) 0.1288(3) 1.3051(6) 0.0460(17) Uiso 1 1 d D . .
C7 C 0.2322(5) 0.2918(3) 1.2985(5) 0.0241(12) Uani 1 1 d . . .
H7A H 0.2949 0.3192 1.3543 0.029 Uiso 1 1 calc R . .
H7B H 0.1500 0.3000 1.3050 0.029 Uiso 1 1 calc R . .
C8 C 0.2694(5) 0.2255(3) 1.3319(5) 0.0244(12) Uani 1 1 d . . .
H8A H 0.3603 0.2200 1.3501 0.029 Uiso 1 1 calc R . .
H8B H 0.2509 0.2140 1.4032 0.029 Uiso 1 1 calc R . .
C9 C 0.3534(5) 0.3006(3) 1.1582(5) 0.0228(12) Uani 1 1 d . . .
H9A H 0.3583 0.3320 1.1010 0.027 Uiso 1 1 calc R . .
H9B H 0.4192 0.3098 1.2362 0.027 Uiso 1 1 calc R . .
C10 C 0.3802(4) 0.2379(2) 1.1159(5) 0.0216(11) Uani 1 1 d . . .
H10A H 0.4514 0.2413 1.0883 0.026 Uiso 1 1 calc R . .
H10B H 0.4042 0.2089 1.1835 0.026 Uiso 1 1 calc R . .
C11 C 0.1673(5) 0.3670(3) 1.1295(5) 0.0279(13) Uani 1 1 d . . .
H11A H 0.0823 0.3680 1.1330 0.033 Uiso 1 1 calc R . .
H11B H 0.1583 0.3728 1.0454 0.033 Uiso 1 1 calc R . .
C12 C 0.2453(5) 0.4214(2) 1.2047(6) 0.0306(13) Uani 1 1 d . . .
H12A H 0.2337 0.4241 1.2821 0.037 Uiso 1 1 calc R . .
H12B H 0.3355 0.4156 1.2202 0.037 Uiso 1 1 calc R . .
C13 C -0.0123(5) 0.2081(3) 0.6254(5) 0.0266(12) Uani 1 1 d . . .
H13A H 0.0158 0.1964 0.5597 0.032 Uiso 1 1 calc R . .
H13B H -0.1043 0.2136 0.5913 0.032 Uiso 1 1 calc R . .
C14 C 0.0199(5) 0.1556(3) 0.7190(5) 0.0222(12) Uani 1 1 d . . .
H14A H -0.0296 0.1606 0.7708 0.027 Uiso 1 1 calc R . .
H14B H -0.0026 0.1159 0.6776 0.027 Uiso 1 1 calc R . .
C15 C -0.0414(6) 0.3084(3) 0.7101(5) 0.0330(14) Uani 1 1 d . . .
H15A H -0.1215 0.3112 0.6414 0.040 Uiso 1 1 calc R . .
H15B H -0.0065 0.3500 0.7294 0.040 Uiso 1 1 calc R . .
C16 C -0.0650(5) 0.2816(3) 0.8170(5) 0.0299(13) Uani 1 1 d . . .
H16A H -0.0992 0.3133 0.8551 0.036 Uiso 1 1 calc R . .
H16B H -0.1267 0.2480 0.7908 0.036 Uiso 1 1 calc R . .
C17 C 0.0890(6) 0.2984(3) 0.5777(6) 0.0342(14) Uani 1 1 d . . .
H17A H 0.1518 0.2715 0.5641 0.041 Uiso 1 1 calc R . .
H17B H 0.0145 0.2990 0.5031 0.041 Uiso 1 1 calc R . .
C18 C 0.1415(7) 0.3609(3) 0.5988(7) 0.0497(18) Uani 1 1 d . . .
H18A H 0.1991 0.3642 0.6828 0.060 Uiso 1 1 calc R . .
H18B H 0.1912 0.3678 0.5478 0.060 Uiso 1 1 calc R . .
C19 C 0.5774(5) 0.1240(3) 0.8543(5) 0.0243(13) Uani 1 1 d . . .
H19A H 0.6533 0.1500 0.8790 0.029 Uiso 1 1 calc R . .
H19B H 0.6037 0.0817 0.8467 0.029 Uiso 1 1 calc R . .
C20 C 0.5198(5) 0.1260(3) 0.9533(5) 0.0223(11) Uani 1 1 d . . .
H20A H 0.5739 0.1031 1.0241 0.027 Uiso 1 1 calc R . .
H20B H 0.5144 0.1687 0.9774 0.027 Uiso 1 1 calc R . .
C21 C 0.4488(5) 0.2514(3) 0.7917(6) 0.0321(14) Uani 1 1 d . . .
H21A H 0.5119 0.2536 0.8735 0.039 Uiso 1 1 calc R . .
H21B H 0.4298 0.2934 0.7602 0.039 Uiso 1 1 calc R . .
C22 C 0.5003(6) 0.2135(3) 0.7117(6) 0.0331(14) Uani 1 1 d . . .
H22A H 0.4529 0.2232 0.6271 0.040 Uiso 1 1 calc R . .
H22B H 0.5894 0.2237 0.7297 0.040 Uiso 1 1 calc R . .
C23 C 0.5069(5) 0.1084(3) 0.6330(5) 0.0349(15) Uani 1 1 d . . .
H23A H 0.4421 0.1212 0.5566 0.042 Uiso 1 1 calc R . .
H23B H 0.4919 0.0649 0.6451 0.042 Uiso 1 1 calc R . .
C24 C 0.6361(6) 0.1137(3) 0.6207(6) 0.0420(16) Uani 1 1 d . . .
H24A H 0.6279 0.1008 0.5395 0.050 Uiso 1 1 calc R . .
H24B H 0.6623 0.1570 0.6300 0.050 Uiso 1 1 calc R . .
C25 C 0.1239(5) -0.0703(3) 0.7919(6) 0.0286(13) Uani 1 1 d . . .
H25A H 0.1268 -0.1007 0.8534 0.034 Uiso 1 1 calc R . .
H25B H 0.0564 -0.0823 0.7167 0.034 Uiso 1 1 calc R . .
C26 C 0.0927(5) -0.0065(2) 0.8310(5) 0.0235(12) Uani 1 1 d . . .
H26A H 0.0666 0.0216 0.7620 0.028 Uiso 1 1 calc R . .
H26B H 0.0224 -0.0102 0.8599 0.028 Uiso 1 1 calc R . .
C27 C 0.2329(6) -0.0586(3) 0.6462(6) 0.0340(15) Uani 1 1 d . . .
H27A H 0.1661 -0.0853 0.5938 0.041 Uiso 1 1 calc R . .
H27B H 0.3117 -0.0685 0.6339 0.041 Uiso 1 1 calc R . .
C28 C 0.1977(5) 0.0095(3) 0.6116(5) 0.0321(14) Uani 1 1 d . . .
H28A H 0.2166 0.0203 0.5402 0.039 Uiso 1 1 calc R . .
H28B H 0.1071 0.0160 0.5936 0.039 Uiso 1 1 calc R . .
C29 C 0.3157(6) -0.1307(3) 0.8153(7) 0.0376(16) Uani 1 1 d . . .
H29A H 0.3439 -0.1321 0.9032 0.045 Uiso 1 1 calc R . .
H29B H 0.3915 -0.1317 0.7942 0.045 Uiso 1 1 calc R . .
C30 C 0.2381(8) -0.1887(4) 0.7648(8) 0.058(2) Uiso 1 1 d D . .
C31 C 0.4822(5) 0.0263(3) 1.3212(5) 0.0270(13) Uani 1 1 d . . .
H31A H 0.4490 0.0369 1.3840 0.032 Uiso 1 1 calc R . .
H31B H 0.5741 0.0217 1.3597 0.032 Uiso 1 1 calc R . .
C32 C 0.4542(5) 0.0788(3) 1.2318(5) 0.0255(12) Uani 1 1 d . . .
H32A H 0.4747 0.1180 1.2749 0.031 Uiso 1 1 calc R . .
H32B H 0.5068 0.0747 1.1827 0.031 Uiso 1 1 calc R . .
C33 C 0.5182(6) -0.0730(3) 1.2290(6) 0.0349(15) Uani 1 1 d . . .
H33A H 0.4841 -0.1145 1.2065 0.042 Uiso 1 1 calc R . .
H33B H 0.5987 -0.0766 1.2971 0.042 Uiso 1 1 calc R . .
C34 C 0.5413(5) -0.0426(3) 1.1215(5) 0.0297(13) Uani 1 1 d . . .
H34A H 0.5987 -0.0074 1.1488 0.036 Uiso 1 1 calc R . .
H34B H 0.5790 -0.0722 1.0824 0.036 Uiso 1 1 calc R . .
C35 C 0.3839(6) -0.0706(3) 1.3526(5) 0.0362(15) Uani 1 1 d . . .
H35A H 0.3377 -0.1070 1.3109 0.043 Uiso 1 1 calc R . .
H35B H 0.3240 -0.0449 1.3738 0.043 Uiso 1 1 calc R . .
C36 C 0.4867(7) -0.0918(3) 1.4690(6) 0.0432(16) Uani 1 1 d . . .
H36A H 0.5543 -0.0610 1.4952 0.052 Uiso 1 1 calc R . .
H36B H 0.4509 -0.0958 1.5321 0.052 Uiso 1 1 calc 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
O5 Mn1 O3 81.00(13) . . ?
O5 Mn1 O11 179.36(16) . . ?
O3 Mn1 O11 98.37(13) . . ?
O5 Mn1 O9 99.02(13) . . ?
O3 Mn1 O9 179.95(17) . . ?
O11 Mn1 O9 81.61(13) . . ?
O5 Mn1 O1 98.05(13) . . ?
O3 Mn1 O1 79.85(13) . . ?
O11 Mn1 O1 81.83(13) . . ?
O9 Mn1 O1 100.10(13) . . ?
O5 Mn1 O7 80.90(13) . . ?
O3 Mn1 O7 99.55(13) . . ?
O11 Mn1 O7 99.22(13) . . ?
O9 Mn1 O7 80.50(13) . . ?
O1 Mn1 O7 178.87(16) . . ?
O13 V1 O12 104.90(19) . . ?
O13 V1 O2 96.60(18) . . ?
O12 V1 O2 158.44(15) . . ?
O13 V1 O11 104.93(16) . . ?
O12 V1 O11 76.95(14) . . ?
O2 V1 O11 96.26(14) . . ?
O13 V1 N1 98.54(18) . . ?
O12 V1 N1 80.42(16) . . ?
O2 V1 N1 98.09(16) . . ?
O11 V1 N1 150.78(16) . . ?
O13 V1 O1 165.62(18) . . ?
O12 V1 O1 88.76(14) . . ?
O2 V1 O1 69.94(13) . . ?
O11 V1 O1 82.23(12) . . ?
N1 V1 O1 79.02(14) . . ?
O14 V2 O2 105.57(17) . . ?
O14 V2 O4 95.20(17) . . ?
O2 V2 O4 159.19(15) . . ?
O14 V2 O1 107.95(18) . . ?
O2 V2 O1 76.65(14) . . ?
O4 V2 O1 95.84(15) . . ?
O14 V2 N2 97.68(18) . . ?
O2 V2 N2 80.28(16) . . ?
O4 V2 N2 98.62(16) . . ?
O1 V2 N2 149.19(15) . . ?
O14 V2 O3 164.52(17) . . ?
O2 V2 O3 88.63(14) . . ?
O4 V2 O3 70.91(13) . . ?
O1 V2 O3 80.97(13) . . ?
N2 V2 O3 78.33(14) . . ?
O15 V3 O4 106.31(19) . . ?
O15 V3 O6 94.86(18) . . ?
O4 V3 O6 158.74(16) . . ?
O15 V3 O3 104.27(17) . . ?
O4 V3 O3 77.58(15) . . ?
O6 V3 O3 95.63(15) . . ?
O15 V3 N3 101.81(19) . . ?
O4 V3 N3 79.76(17) . . ?
O6 V3 N3 98.07(17) . . ?
O3 V3 N3 149.28(17) . . ?
O15 V3 O5 164.51(17) . . ?
O4 V3 O5 88.97(14) . . ?
O6 V3 O5 69.99(14) . . ?
O3 V3 O5 81.13(13) . . ?
N3 V3 O5 77.99(16) . . ?
O16 V4 O6 105.11(19) . . ?
O16 V4 O8 96.31(19) . . ?
O6 V4 O8 158.54(17) . . ?
O16 V4 O5 104.77(17) . . ?
O6 V4 O5 77.19(14) . . ?
O8 V4 O5 96.39(15) . . ?
O16 V4 N4 98.89(18) . . ?
O6 V4 N4 79.97(17) . . ?
O8 V4 N4 98.15(17) . . ?
O5 V4 N4 150.57(17) . . ?
O16 V4 O7 165.98(18) . . ?
O6 V4 O7 88.06(15) . . ?
O8 V4 O7 70.72(14) . . ?
O5 V4 O7 82.54(13) . . ?
N4 V4 O7 78.36(15) . . ?
O17 V5 O8 105.80(18) . . ?
O17 V5 O10 95.64(18) . . ?
O8 V5 O10 158.48(15) . . ?
O17 V5 O7 107.37(18) . . ?
O8 V5 O7 76.97(15) . . ?
O10 V5 O7 95.07(15) . . ?
O17 V5 N5 97.17(19) . . ?
O8 V5 N5 80.24(17) . . ?
O10 V5 N5 99.23(18) . . ?
O7 V5 N5 150.16(16) . . ?
O17 V5 O9 163.92(18) . . ?
O8 V5 O9 88.76(14) . . ?
O10 V5 O9 70.22(13) . . ?
O7 V5 O9 82.19(13) . . ?
N5 V5 O9 78.28(15) . . ?
O18 V6 O10 105.96(19) . . ?
O18 V6 O12 95.36(19) . . ?
O10 V6 O12 158.61(16) . . ?
O18 V6 O9 107.15(18) . . ?
O10 V6 O9 76.53(14) . . ?
O12 V6 O9 95.86(14) . . ?
O18 V6 N6 97.3(2) . . ?
O10 V6 N6 80.66(16) . . ?
O12 V6 N6 98.53(16) . . ?
O9 V6 N6 150.20(16) . . ?
O18 V6 O11 164.03(18) . . ?
O10 V6 O11 88.59(15) . . ?
O12 V6 O11 70.45(14) . . ?
O9 V6 O11 82.27(13) . . ?
N6 V6 O11 78.21(15) . . ?
C4 O1 V2 122.7(3) . . ?
C4 O1 Mn1 125.7(3) . . ?
V2 O1 Mn1 102.81(14) . . ?
C4 O1 V1 104.7(3) . . ?
V2 O1 V1 99.74(14) . . ?
Mn1 O1 V1 93.98(12) . . ?
C8 O2 V2 118.0(3) . . ?
C8 O2 V1 128.7(3) . . ?
V2 O2 V1 113.27(17) . . ?
C10 O3 V3 121.7(3) . . ?
C10 O3 Mn1 124.3(3) . . ?
V3 O3 Mn1 102.58(14) . . ?
C10 O3 V2 106.8(3) . . ?
V3 O3 V2 99.33(14) . . ?
Mn1 O3 V2 96.35(13) . . ?
C16 O4 V3 117.9(3) . . ?
C16 O4 V2 130.5(3) . . ?
V3 O4 V2 111.57(17) . . ?
C14 O5 V4 122.5(3) . . ?
C14 O5 Mn1 124.8(3) . . ?
V4 O5 Mn1 102.44(14) . . ?
C14 O5 V3 106.1(3) . . ?
V4 O5 V3 99.49(14) . . ?
Mn1 O5 V3 95.22(13) . . ?
C21 O6 V4 119.0(3) . . ?
C21 O6 V3 128.3(3) . . ?
V4 O6 V3 112.56(17) . . ?
C20 O7 V5 120.8(3) . . ?
C20 O7 Mn1 127.1(3) . . ?
V5 O7 Mn1 101.67(15) . . ?
C20 O7 V4 107.3(3) . . ?
V5 O7 V4 99.46(14) . . ?
Mn1 O7 V4 94.08(13) . . ?
C28 O8 V5 119.0(4) . . ?
C28 O8 V4 128.5(4) . . ?
V5 O8 V4 112.44(18) . . ?
C26 O9 V6 121.0(3) . . ?
C26 O9 Mn1 125.4(3) . . ?
V6 O9 Mn1 101.81(15) . . ?
C26 O9 V5 107.1(3) . . ?
V6 O9 V5 100.23(14) . . ?
Mn1 O9 V5 95.62(13) . . ?
C34 O10 V6 119.2(3) . . ?
C34 O10 V5 128.5(3) . . ?
V6 O10 V5 112.35(17) . . ?
C32 O11 V1 121.3(3) . . ?
C32 O11 Mn1 126.8(3) . . ?
V1 O11 Mn1 101.96(14) . . ?
C32 O11 V6 106.5(3) . . ?
V1 O11 V6 99.24(14) . . ?
Mn1 O11 V6 94.26(13) . . ?
C2 O12 V1 118.6(3) . . ?
C2 O12 V6 128.6(3) . . ?
V1 O12 V6 112.77(17) . . ?
C6 O19A O19B 50.4(7) . . ?
C6 O19B O19A 59.3(9) . . ?
C30 O23A O23B 43.7(5) . . ?
C30 O23B O23A 48.8(6) . . ?
C1 N1 C3 111.8(4) . . ?
C1 N1 C5 110.4(4) . . ?
C3 N1 C5 110.7(4) . . ?
C1 N1 V1 101.5(3) . . ?
C3 N1 V1 111.1(3) . . ?
C5 N1 V1 111.1(3) . . ?
C11 N2 C7 110.6(4) . . ?
C11 N2 C9 109.7(4) . . ?
C7 N2 C9 112.0(4) . . ?
C11 N2 V2 113.4(3) . . ?
C7 N2 V2 99.5(3) . . ?
C9 N2 V2 111.3(3) . . ?
C15 N3 C13 110.8(4) . . ?
C15 N3 C17 111.7(4) . . ?
C13 N3 C17 104.8(4) . . ?
C15 N3 V3 101.7(3) . . ?
C13 N3 V3 112.5(3) . . ?
C17 N3 V3 115.5(3) . . ?
C19 N4 C22 113.2(4) . . ?
C19 N4 C23 110.6(4) . . ?
C22 N4 C23 109.3(5) . . ?
C19 N4 V4 111.6(3) . . ?
C22 N4 V4 101.3(3) . . ?
C23 N4 V4 110.5(3) . . ?
C27 N5 C29 110.8(5) . . ?
C27 N5 C25 111.8(4) . . ?
C29 N5 C25 109.7(4) . . ?
C27 N5 V5 101.7(4) . . ?
C29 N5 V5 110.5(3) . . ?
C25 N5 V5 112.2(3) . . ?
C35 N6 C33 110.4(4) . . ?
C35 N6 C31 109.9(4) . . ?
C33 N6 C31 112.2(4) . . ?
C35 N6 V6 112.2(4) . . ?
C33 N6 V6 100.5(3) . . ?
C31 N6 V6 111.5(3) . . ?
N1 C1 C2 109.8(4) . . ?
O12 C2 C1 108.2(4) . . ?
N1 C3 C4 113.5(4) . . ?
O1 C4 C3 110.4(4) . . ?
C6 C5 N1 117.7(5) . . ?
O19B C6 O19A 70.3(11) . . ?
O19B C6 C5 129.2(12) . . ?
O19A C6 C5 118.4(6) . . ?
C8 C7 N2 110.4(4) . . ?
O2 C8 C7 108.1(4) . . ?
C10 C9 N2 113.4(4) . . ?
O3 C10 C9 111.3(4) . . ?
N2 C11 C12 114.3(4) . . ?
O20 C12 C11 107.3(5) . . ?
N3 C13 C14 112.7(4) . . ?
O5 C14 C13 110.3(4) . . ?
N3 C15 C16 109.8(5) . . ?
O4 C16 C15 108.7(4) . . ?
C18 C17 N3 117.6(5) . . ?
O21 C18 C17 113.5(6) . . ?
N4 C19 C20 113.5(4) . . ?
O7 C20 C19 109.3(4) . . ?
O6 C21 C22 108.3(5) . . ?
N4 C22 C21 109.7(5) . . ?
N4 C23 C24 116.8(5) . . ?
O22 C24 C23 113.6(5) . . ?
N5 C25 C26 112.1(4) . . ?
O9 C26 C25 110.0(4) . . ?
N5 C27 C28 111.4(5) . . ?
O8 C28 C27 107.5(5) . . ?
N5 C29 C30 116.1(5) . . ?
O23B C30 O23A 87.5(9) . . ?
O23B C30 C29 123.0(9) . . ?
O23A C30 C29 113.6(7) . . ?
C32 C31 N6 114.1(4) . . ?
O11 C32 C31 109.9(4) . . ?
N6 C33 C34 110.6(4) . . ?
O10 C34 C33 106.6(5) . . ?
N6 C35 C36 117.0(5) . . ?
O24 C36 C35 110.8(6) . . ?
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 O5 2.174(3) . ?
Mn1 O3 2.174(4) . ?
Mn1 O11 2.178(3) . ?
Mn1 O9 2.185(4) . ?
Mn1 O1 2.189(3) . ?
Mn1 O7 2.205(3) . ?
V1 O13 1.593(4) . ?
V1 O12 1.958(4) . ?
V1 O2 2.015(4) . ?
V1 O11 2.043(3) . ?
V1 N1 2.166(4) . ?
V1 O1 2.296(4) . ?
V2 O14 1.593(4) . ?
V2 O2 1.960(4) . ?
V2 O4 2.035(4) . ?
V2 O1 2.041(4) . ?
V2 N2 2.184(4) . ?
V2 O3 2.263(4) . ?
V3 O15 1.597(4) . ?
V3 O4 1.942(4) . ?
V3 O6 2.018(4) . ?
V3 O3 2.048(4) . ?
V3 N3 2.162(5) . ?
V3 O5 2.286(4) . ?
V4 O16 1.594(4) . ?
V4 O6 1.944(4) . ?
V4 O8 2.013(4) . ?
V4 O5 2.027(3) . ?
V4 N4 2.172(4) . ?
V4 O7 2.272(4) . ?
V5 O17 1.601(4) . ?
V5 O8 1.953(4) . ?
V5 O10 2.018(4) . ?
V5 O7 2.044(4) . ?
V5 N5 2.169(4) . ?
V5 O9 2.263(3) . ?
V6 O18 1.597(4) . ?
V6 O10 1.954(4) . ?
V6 O12 2.010(3) . ?
V6 O9 2.034(4) . ?
V6 N6 2.165(5) . ?
V6 O11 2.290(4) . ?
O1 C4 1.446(6) . ?
O2 C8 1.438(6) . ?
O3 C10 1.433(6) . ?
O4 C16 1.443(6) . ?
O5 C14 1.427(6) . ?
O6 C21 1.430(6) . ?
O7 C20 1.430(6) . ?
O8 C28 1.426(6) . ?
O9 C26 1.432(6) . ?
O10 C34 1.431(6) . ?
O11 C32 1.441(6) . ?
O12 C2 1.423(6) . ?
O19A C6 1.384(9) . ?
O19A O19B 1.52(2) . ?
O19B C6 1.240(15) . ?
O20 C12 1.421(7) . ?
O21 C18 1.426(9) . ?
O22 C24 1.382(7) . ?
O23A C30 1.364(10) . ?
O23A O23B 1.811(15) . ?
O23B C30 1.252(12) . ?
O24 C36 1.426(8) . ?
N1 C1 1.495(7) . ?
N1 C3 1.501(6) . ?
N1 C5 1.514(6) . ?
N2 C11 1.487(7) . ?
N2 C7 1.510(7) . ?
N2 C9 1.509(6) . ?
N3 C15 1.478(7) . ?
N3 C13 1.498(7) . ?
N3 C17 1.554(7) . ?
N4 C19 1.489(7) . ?
N4 C22 1.500(8) . ?
N4 C23 1.509(7) . ?
N5 C27 1.468(8) . ?
N5 C29 1.486(8) . ?
N5 C25 1.501(7) . ?
N6 C35 1.483(7) . ?
N6 C33 1.500(7) . ?
N6 C31 1.506(7) . ?
C1 C2 1.532(8) . ?
C3 C4 1.514(7) . ?
C5 C6 1.487(8) . ?
C7 C8 1.498(8) . ?
C9 C10 1.505(7) . ?
C11 C12 1.537(8) . ?
C13 C14 1.530(7) . ?
C15 C16 1.496(8) . ?
C17 C18 1.451(9) . ?
C19 C20 1.528(7) . ?
C21 C22 1.513(8) . ?
C23 C24 1.512(8) . ?
C25 C26 1.528(7) . ?
C27 C28 1.532(9) . ?
C29 C30 1.515(10) . ?
C31 C32 1.499(8) . ?
C33 C34 1.532(8) . ?
C35 C36 1.510(9) . ?
