# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1(MeCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902260'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H130 Mn6 N6 O38 V8'
_chemical_formula_weight         2184.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4163(3)
_cell_length_b                   24.0448(5)
_cell_length_c                   13.6611(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.8570(10)
_cell_angle_gamma                90
_cell_volume                     4224.66(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      72.45

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    14.815
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33820
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.436
_diffrn_reflns_theta_max         72.486
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8329
_reflns_number_gt                6698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (H?bschle et al., 2011'
_computing_publication_material  'APEX3 (Bruker AXS)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+2.5590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8329
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
OW O -0.0370(2) 0.66899(11) 0.8044(2) 0.0306(6) Uani 1 1 d . . . . .
HW1 H -0.060(4) 0.636(2) 0.808(4) 0.046 Uiso 1 1 d . U . . .
HW2 H -0.069(4) 0.6777(19) 0.736(4) 0.046 Uiso 1 1 d . U . . .
MN1 Mn 0.33586(3) 0.56452(2) 0.43202(4) 0.00977(10) Uani 1 1 d . . . . .
MN2 Mn 0.51345(3) 0.59794(2) 0.40892(4) 0.00932(10) Uani 1 1 d . . . . .
MN3 Mn 0.54241(3) 0.52576(2) 0.60628(4) 0.00879(10) Uani 1 1 d . . . . .
V1 V 0.36218(4) 0.55157(2) 0.67973(4) 0.01061(11) Uani 1 1 d . . . . .
V2 V 0.33711(4) 0.41701(2) 0.71746(4) 0.01149(11) Uani 1 1 d . . . . .
V3 V 0.24149(4) 0.36165(2) 0.48151(4) 0.01059(11) Uani 1 1 d . . . . .
V4 V 0.20698(4) 0.45957(2) 0.29786(4) 0.01105(11) Uani 1 1 d . . . . .
O1 O 0.27983(16) 0.64449(9) 0.35836(18) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.42091(16) 0.67301(8) 0.34435(17) 0.0165(4) Uani 1 1 d . . . . .
O3 O 0.40062(15) 0.54721(8) 0.33869(15) 0.0104(4) Uani 1 1 d . . . . .
O4 O 0.47472(15) 0.59204(8) 0.52520(15) 0.0105(4) Uani 1 1 d . . . . .
O5 O 0.58171(15) 0.51328(8) 0.49097(16) 0.0133(4) Uani 1 1 d . . . . .
O6 O 0.29565(15) 0.57451(8) 0.54684(16) 0.0130(4) Uani 1 1 d . . . . .
O7 O 0.35407(17) 0.59874(9) 0.76052(18) 0.0198(5) Uani 1 1 d . . . . .
O8 O 0.49118(15) 0.54080(8) 0.71056(16) 0.0131(4) Uani 1 1 d . . . . .
O9 O 0.30372(16) 0.48799(9) 0.70042(18) 0.0175(5) Uani 1 1 d . . . . .
O10 O 0.45076(16) 0.40477(8) 0.71144(16) 0.0146(4) Uani 1 1 d . . . . .
O11 O 0.34574(18) 0.39482(9) 0.83256(18) 0.0209(5) Uani 1 1 d . . . . .
O12 O 0.23850(16) 0.37617(8) 0.60870(17) 0.0151(4) Uani 1 1 d . . . . .
O13 O 0.36678(15) 0.35501(8) 0.50471(16) 0.0132(4) Uani 1 1 d . . . . .
O14 O 0.17882(16) 0.30389(8) 0.43045(17) 0.0166(4) Uani 1 1 d . . . . .
O15 O 0.17875(16) 0.41624(9) 0.39016(17) 0.0166(4) Uani 1 1 d . . . . .
O16 O 0.32489(16) 0.44166(8) 0.30302(16) 0.0135(4) Uani 1 1 d . . . . .
O17 O 0.11447(17) 0.44669(9) 0.17501(17) 0.0205(5) Uani 1 1 d . . . . .
O18 O 0.20761(15) 0.52809(8) 0.33158(16) 0.0129(4) Uani 1 1 d . . . . .
N002 N 0.6312(2) 0.70382(10) 0.8073(2) 0.0137(5) Uani 1 1 d . . . . .
N003 N 0.7639(2) 0.44377(10) 0.9870(2) 0.0172(5) Uani 1 1 d . . . . .
N001 N 0.04385(19) 0.64838(11) 0.4450(2) 0.0177(6) Uani 1 1 d . . . . .
C1 C 0.3339(2) 0.68121(12) 0.3414(2) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.2896(3) 0.73950(14) 0.3179(3) 0.0256(8) Uani 1 1 d . . . . .
H02A H 0.293328 0.755865 0.385242 0.031 Uiso 1 1 calc R U . . .
H02B H 0.216948 0.738089 0.261804 0.031 Uiso 1 1 calc R U . . .
H02C H 0.329933 0.762294 0.291305 0.031 Uiso 1 1 calc R U . . .
C017 C 0.1468(2) 0.67870(13) 0.4836(3) 0.0193(7) Uani 1 1 d . . . . .
H17A H 0.169841 0.676086 0.425645 0.023 Uiso 1 1 calc R U . . .
H17B H 0.199358 0.659602 0.549564 0.023 Uiso 1 1 calc R U . . .
C021 C 0.5468(3) 0.67587(12) 0.7072(2) 0.0179(7) Uani 1 1 d . . . . .
H21A H 0.576673 0.664728 0.657598 0.021 Uiso 1 1 calc R U . . .
H21B H 0.525082 0.641502 0.731138 0.021 Uiso 1 1 calc R U . . .
C024 C 0.5942(3) 0.71793(13) 0.8926(3) 0.0190(7) Uani 1 1 d . . . . .
H24A H 0.651704 0.736516 0.955423 0.023 Uiso 1 1 calc R U . . .
H24B H 0.536166 0.744823 0.860036 0.023 Uiso 1 1 calc R U . . .
C011 C -0.0431(2) 0.67989(14) 0.3525(3) 0.0205(7) Uani 1 1 d . . . . .
H11A H -0.050680 0.716754 0.380381 0.025 Uiso 1 1 calc R U . . .
H11B H -0.109019 0.659390 0.330919 0.025 Uiso 1 1 calc R U . . .
C028 C 0.6640(2) 0.75856(12) 0.7783(2) 0.0148(6) Uani 1 1 d . . . . .
H28A H 0.718743 0.775171 0.846179 0.018 Uiso 1 1 calc R U . . .
H28B H 0.603686 0.784115 0.750259 0.018 Uiso 1 1 calc R U . . .
C013 C 0.0588(3) 0.59144(13) 0.4068(3) 0.0215(7) Uani 1 1 d . . . . .
H13A H 0.117432 0.572785 0.468340 0.026 Uiso 1 1 calc R U . . .
H13B H 0.078787 0.596345 0.346874 0.026 Uiso 1 1 calc R U . . .
C015 C 0.0122(3) 0.64363(15) 0.5369(3) 0.0215(7) Uani 1 1 d . . . . .
H15A H 0.000215 0.681538 0.557120 0.026 Uiso 1 1 calc R U . . .
H15B H -0.054749 0.623384 0.508493 0.026 Uiso 1 1 calc R U . . .
C026 C 0.7208(3) 0.66285(13) 0.8519(3) 0.0214(7) Uani 1 1 d . . . . .
H26A H 0.694298 0.626663 0.863160 0.026 Uiso 1 1 calc R U . . .
H26B H 0.745397 0.657253 0.795665 0.026 Uiso 1 1 calc R U . . .
C023 C 0.4511(3) 0.71101(14) 0.6427(3) 0.0247(7) Uani 1 1 d . . . . .
H23A H 0.401057 0.689669 0.579934 0.030 Uiso 1 1 calc R U . . .
H23B H 0.419274 0.721414 0.690143 0.030 Uiso 1 1 calc R U . . .
H23C H 0.470982 0.744693 0.616435 0.030 Uiso 1 1 calc R U . . .
C029 C 0.7048(3) 0.75470(14) 0.6940(3) 0.0223(7) Uani 1 1 d . . . . .
H29A H 0.724174 0.791874 0.680145 0.027 Uiso 1 1 calc R U . . .
H29B H 0.765918 0.730387 0.721645 0.027 Uiso 1 1 calc R U . . .
H29C H 0.650629 0.739349 0.625532 0.027 Uiso 1 1 calc R U . . .
C035 C 0.8031(3) 0.42995(13) 0.9040(3) 0.0193(7) Uani 1 1 d . . . . .
H35A H 0.822448 0.465128 0.880241 0.023 Uiso 1 1 calc R U . . .
H35B H 0.745099 0.413316 0.838747 0.023 Uiso 1 1 calc R U . . .
C027 C 0.8124(3) 0.67936(15) 0.9578(3) 0.0287(8) Uani 1 1 d . . . . .
H27A H 0.865867 0.650369 0.979702 0.034 Uiso 1 1 calc R U . . .
H27B H 0.841147 0.714553 0.947443 0.034 Uiso 1 1 calc R U . . .
H27C H 0.789913 0.683882 1.015117 0.034 Uiso 1 1 calc R U . . .
C018 C 0.1432(3) 0.73966(14) 0.5111(3) 0.0265(8) Uani 1 1 d . . . . .
H18A H 0.212124 0.756257 0.535272 0.032 Uiso 1 1 calc R U . . .
H18B H 0.092721 0.759264 0.445816 0.032 Uiso 1 1 calc R U . . .
H18C H 0.122283 0.742754 0.569928 0.032 Uiso 1 1 calc R U . . .
C038 C 0.6484(3) 0.35736(14) 0.9413(3) 0.0262(8) Uani 1 1 d . . . . .
H38A H 0.633617 0.324849 0.975257 0.031 Uiso 1 1 calc R U . . .
H38B H 0.585301 0.379919 0.904697 0.031 Uiso 1 1 calc R U . . .
H38C H 0.671219 0.345011 0.887305 0.031 Uiso 1 1 calc R U . . .
C037 C 0.7334(3) 0.39182(13) 1.0290(3) 0.0190(7) Uani 1 1 d . . . . .
H37A H 0.795869 0.368186 1.066686 0.023 Uiso 1 1 calc R U . . .
H37B H 0.710120 0.403025 1.084044 0.023 Uiso 1 1 calc R U . . .
C012 C -0.0264(3) 0.68836(16) 0.2511(3) 0.0286(8) Uani 1 1 d . . . . .
H12A H -0.085445 0.708878 0.195567 0.034 Uiso 1 1 calc R U . . .
H12B H 0.037693 0.709551 0.271074 0.034 Uiso 1 1 calc R U . . .
H12C H -0.020739 0.652096 0.221532 0.034 Uiso 1 1 calc R U . . .
C031 C 0.6708(3) 0.48166(14) 0.9262(3) 0.0239(7) Uani 1 1 d . . . . .
H31A H 0.694650 0.515262 0.902173 0.029 Uiso 1 1 calc R U . . .
H31B H 0.620552 0.462143 0.859413 0.029 Uiso 1 1 calc R U . . .
C036 C 0.8954(3) 0.39069(15) 0.9426(3) 0.0273(8) Uani 1 1 d . . . . .
H36A H 0.914315 0.384579 0.883020 0.033 Uiso 1 1 calc R U . . .
H36B H 0.954486 0.407060 1.005743 0.033 Uiso 1 1 calc R U . . .
H36C H 0.876904 0.355092 0.964123 0.033 Uiso 1 1 calc R U . . .
C014 C -0.0357(3) 0.55334(15) 0.3662(3) 0.0285(8) Uani 1 1 d . . . . .
H14A H -0.018908 0.517658 0.343328 0.034 Uiso 1 1 calc R U . . .
H14B H -0.055149 0.547116 0.425401 0.034 Uiso 1 1 calc R U . . .
H14C H -0.093882 0.570729 0.303659 0.034 Uiso 1 1 calc R U . . .
C033 C 0.8476(3) 0.47181(14) 1.0876(3) 0.0259(8) Uani 1 1 d . . . . .
H33A H 0.908650 0.446791 1.119777 0.031 Uiso 1 1 calc R U . . .
H33B H 0.821199 0.476390 1.142613 0.031 Uiso 1 1 calc R U . . .
C025 C 0.5581(3) 0.66838(16) 0.9355(3) 0.0312(9) Uani 1 1 d . . . . .
H25A H 0.535801 0.681072 0.989667 0.037 Uiso 1 1 calc R U . . .
H25B H 0.499778 0.650207 0.874403 0.037 Uiso 1 1 calc R U . . .
H25C H 0.615540 0.641884 0.969975 0.037 Uiso 1 1 calc R U . . .
C016 C 0.0894(3) 0.61459(17) 0.6392(3) 0.0302(8) Uani 1 1 d . . . . .
H16A H 0.062415 0.613539 0.693426 0.036 Uiso 1 1 calc R U . . .
H16B H 0.100445 0.576530 0.621014 0.036 Uiso 1 1 calc R U . . .
H16C H 0.155542 0.634823 0.669758 0.036 Uiso 1 1 calc R U . . .
C034 C 0.8834(4) 0.52820(17) 1.0675(3) 0.0432(11) Uani 1 1 d . . . . .
H34A H 0.937191 0.542930 1.136871 0.052 Uiso 1 1 calc R U . . .
H34B H 0.911874 0.524181 1.014957 0.052 Uiso 1 1 calc R U . . .
H34C H 0.824210 0.553852 1.037848 0.052 Uiso 1 1 calc R U . . .
C032 C 0.6149(3) 0.49981(17) 0.9914(3) 0.0382(10) Uani 1 1 d . . . . .
H32A H 0.556441 0.523951 0.946010 0.046 Uiso 1 1 calc R U . . .
H32B H 0.588946 0.467008 1.013865 0.046 Uiso 1 1 calc R U . . .
H32C H 0.663207 0.520243 1.056719 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
OW HW1 0.86(5) . ?
OW HW2 0.86(5) . ?
MN1 O6 1.917(2) . ?
MN1 O3 1.935(2) . ?
MN1 O4 1.940(2) . ?
MN1 O18 1.943(2) . ?
MN1 O1 2.151(2) . ?
MN1 O5 2.211(2) 3_666 ?
MN1 MN2 2.8337(6) . ?
MN1 MN3 2.9824(6) 3_666 ?
MN1 MN3 2.9996(6) . ?
MN1 V4 3.1785(6) . ?
MN2 O3 1.909(2) . ?
MN2 O4 1.912(2) . ?
MN2 O10 1.934(2) 3_666 ?
MN2 O13 1.953(2) 3_666 ?
MN2 O2 2.180(2) . ?
MN2 O5 2.318(2) . ?
MN2 MN3 3.0638(6) 3_666 ?
MN2 MN3 3.0723(6) . ?
MN3 O8 1.912(2) . ?
MN3 O16 1.915(2) 3_666 ?
MN3 O5 1.923(2) . ?
MN3 O5 1.924(2) 3_666 ?
MN3 O4 1.9346(19) . ?
MN3 O3 1.9391(19) 3_666 ?
MN3 MN3 2.8728(9) 3_666 ?
MN3 MN1 2.9824(6) 3_666 ?
MN3 MN2 3.0638(6) 3_666 ?
V1 O7 1.623(2) . ?
V1 O6 1.717(2) . ?
V1 O8 1.731(2) . ?
V1 O9 1.828(2) . ?
V2 O11 1.611(2) . ?
V2 O10 1.703(2) . ?
V2 O9 1.760(2) . ?
V2 O12 1.812(2) . ?
V3 O14 1.632(2) . ?
V3 O13 1.694(2) . ?
V3 O15 1.755(2) . ?
V3 O12 1.792(2) . ?
V4 O17 1.634(2) . ?
V4 O18 1.710(2) . ?
V4 O16 1.724(2) . ?
V4 O15 1.818(2) . ?
O1 C1 1.266(4) . ?
O2 C1 1.253(4) . ?
O3 MN3 1.9390(19) 3_666 ?
O5 MN3 1.924(2) 3_666 ?
O5 MN1 2.211(2) 3_666 ?
O10 MN2 1.934(2) 3_666 ?
O13 MN2 1.953(2) 3_666 ?
O16 MN3 1.915(2) 3_666 ?
N002 C028 1.510(4) . ?
N002 C021 1.516(4) . ?
N002 C026 1.516(4) . ?
N002 C024 1.523(4) . ?
N003 C035 1.515(4) . ?
N003 C033 1.517(4) . ?
N003 C037 1.520(4) . ?
N003 C031 1.521(4) . ?
N001 C013 1.515(4) . ?
N001 C017 1.518(4) . ?
N001 C011 1.520(4) . ?
N001 C015 1.522(4) . ?
C1 C2 1.513(4) . ?
C2 H02A 0.9800 . ?
C2 H02B 0.9800 . ?
C2 H02C 0.9800 . ?
C017 C018 1.520(5) . ?
C017 H17A 0.9900 . ?
C017 H17B 0.9900 . ?
C021 C023 1.515(5) . ?
C021 H21A 0.9900 . ?
C021 H21B 0.9900 . ?
C024 C025 1.519(5) . ?
C024 H24A 0.9900 . ?
C024 H24B 0.9900 . ?
C011 C012 1.523(5) . ?
C011 H11A 0.9900 . ?
C011 H11B 0.9900 . ?
C028 C029 1.515(4) . ?
C028 H28A 0.9900 . ?
C028 H28B 0.9900 . ?
C013 C014 1.523(5) . ?
C013 H13A 0.9900 . ?
C013 H13B 0.9900 . ?
C015 C016 1.509(5) . ?
C015 H15A 0.9900 . ?
C015 H15B 0.9900 . ?
C026 C027 1.506(5) . ?
C026 H26A 0.9900 . ?
C026 H26B 0.9900 . ?
C023 H23A 0.9800 . ?
C023 H23B 0.9800 . ?
C023 H23C 0.9800 . ?
C029 H29A 0.9800 . ?
C029 H29B 0.9800 . ?
C029 H29C 0.9800 . ?
C035 C036 1.518(5) . ?
C035 H35A 0.9900 . ?
C035 H35B 0.9900 . ?
C027 H27A 0.9800 . ?
C027 H27B 0.9800 . ?
C027 H27C 0.9800 . ?
C018 H18A 0.9800 . ?
C018 H18B 0.9800 . ?
C018 H18C 0.9800 . ?
C038 C037 1.516(5) . ?
C038 H38A 0.9800 . ?
C038 H38B 0.9800 . ?
C038 H38C 0.9800 . ?
C037 H37A 0.9900 . ?
C037 H37B 0.9900 . ?
C012 H12A 0.9800 . ?
C012 H12B 0.9800 . ?
C012 H12C 0.9800 . ?
C031 C032 1.511(5) . ?
C031 H31A 0.9900 . ?
C031 H31B 0.9900 . ?
C036 H36A 0.9800 . ?
C036 H36B 0.9800 . ?
C036 H36C 0.9800 . ?
C014 H14A 0.9800 . ?
C014 H14B 0.9800 . ?
C014 H14C 0.9800 . ?
C033 C034 1.519(5) . ?
C033 H33A 0.9900 . ?
C033 H33B 0.9900 . ?
C025 H25A 0.9800 . ?
C025 H25B 0.9800 . ?
C025 H25C 0.9800 . ?
C016 H16A 0.9800 . ?
C016 H16B 0.9800 . ?
C016 H16C 0.9800 . ?
C034 H34A 0.9800 . ?
C034 H34B 0.9800 . ?
C034 H34C 0.9800 . ?
C032 H32A 0.9800 . ?
C032 H32B 0.9800 . ?
C032 H32C 0.9800 . ?

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
HW1 OW HW2 104(4) . . ?
O6 MN1 O3 168.53(9) . . ?
O6 MN1 O4 91.39(8) . . ?
O3 MN1 O4 81.01(8) . . ?
O6 MN1 O18 95.23(9) . . ?
O3 MN1 O18 91.50(8) . . ?
O4 MN1 O18 171.00(8) . . ?
O6 MN1 O1 94.72(8) . . ?
O3 MN1 O1 94.30(8) . . ?
O4 MN1 O1 93.45(8) . . ?
O18 MN1 O1 92.08(8) . . ?
O6 MN1 O5 90.74(8) . 3_666 ?
O3 MN1 O5 79.40(8) . 3_666 ?
O4 MN1 O5 78.63(8) . 3_666 ?
O18 MN1 O5 95.16(8) . 3_666 ?
O1 MN1 O5 170.51(8) . 3_666 ?
O6 MN1 MN2 132.68(6) . . ?
O3 MN1 MN2 42.16(6) . . ?
O4 MN1 MN2 42.26(6) . . ?
O18 MN1 MN2 131.95(6) . . ?
O1 MN1 MN2 82.05(6) . . ?
O5 MN1 MN2 88.54(5) 3_666 . ?
O6 MN1 MN3 130.85(6) . 3_666 ?
O3 MN1 MN3 39.71(6) . 3_666 ?
O4 MN1 MN3 81.31(6) . 3_666 ?
O18 MN1 MN3 89.74(6) . 3_666 ?
O1 MN1 MN3 134.01(6) . 3_666 ?
O5 MN1 MN3 40.12(5) 3_666 3_666 ?
MN2 MN1 MN3 63.517(15) . 3_666 ?
O6 MN1 MN3 87.03(6) . . ?
O3 MN1 MN3 81.64(6) . . ?
O4 MN1 MN3 39.20(6) . . ?
O18 MN1 MN3 134.99(6) . . ?
O1 MN1 MN3 132.63(6) . . ?
O5 MN1 MN3 39.83(5) 3_666 . ?
MN2 MN1 MN3 63.488(15) . . ?
MN3 MN1 MN3 57.401(17) 3_666 . ?
O6 MN1 V4 104.90(6) . . ?
O3 MN1 V4 77.27(6) . . ?
O4 MN1 V4 144.12(6) . . ?
O18 MN1 V4 27.51(6) . . ?
O1 MN1 V4 116.22(6) . . ?
O5 MN1 V4 69.58(5) 3_666 . ?
MN2 MN1 V4 118.891(19) . . ?
MN3 MN1 V4 63.767(15) 3_666 . ?
MN3 MN1 V4 108.844(18) . . ?
O3 MN2 O4 82.40(8) . . ?
O3 MN2 O10 92.59(8) . 3_666 ?
O4 MN2 O10 173.66(8) . 3_666 ?
O3 MN2 O13 173.72(8) . 3_666 ?
O4 MN2 O13 92.94(8) . 3_666 ?
O10 MN2 O13 91.75(8) 3_666 3_666 ?
O3 MN2 O2 95.68(8) . . ?
O4 MN2 O2 92.44(8) . . ?
O10 MN2 O2 91.91(8) 3_666 . ?
O13 MN2 O2 88.70(8) 3_666 . ?
O3 MN2 O5 76.17(8) . . ?
O4 MN2 O5 75.68(8) . . ?
O10 MN2 O5 99.41(8) 3_666 . ?
O13 MN2 O5 98.64(8) 3_666 . ?
O2 MN2 O5 166.26(8) . . ?
O3 MN2 MN1 42.88(6) . . ?
O4 MN2 MN1 43.02(6) . . ?
O10 MN2 MN1 133.36(6) 3_666 . ?
O13 MN2 MN1 133.93(6) 3_666 . ?
O2 MN2 MN1 82.03(6) . . ?
O5 MN2 MN1 84.53(5) . . ?
O3 MN2 MN3 37.57(6) . 3_666 ?
O4 MN2 MN3 79.50(6) . 3_666 ?
O10 MN2 MN3 94.16(6) 3_666 3_666 ?
O13 MN2 MN3 137.48(6) 3_666 3_666 ?
O2 MN2 MN3 133.02(6) . 3_666 ?
O5 MN2 MN3 38.86(5) . 3_666 ?
MN1 MN2 MN3 60.608(15) . 3_666 ?
O3 MN2 MN3 80.05(6) . . ?
O4 MN2 MN3 37.25(6) . . ?
O10 MN2 MN3 138.10(6) 3_666 . ?
O13 MN2 MN3 93.70(6) 3_666 . ?
O2 MN2 MN3 129.69(6) . . ?
O5 MN2 MN3 38.72(5) . . ?
MN1 MN2 MN3 60.889(15) . . ?
MN3 MN2 MN3 55.832(16) 3_666 . ?
O8 MN3 O16 92.85(9) . 3_666 ?
O8 MN3 O5 174.61(9) . . ?
O16 MN3 O5 90.91(9) 3_666 . ?
O8 MN3 O5 93.15(9) . 3_666 ?
O16 MN3 O5 172.85(9) 3_666 3_666 ?
O5 MN3 O5 83.37(9) . 3_666 ?
O8 MN3 O4 90.35(8) . . ?
O16 MN3 O4 97.55(8) 3_666 . ?
O5 MN3 O4 85.33(8) . . ?
O5 MN3 O4 86.29(8) 3_666 . ?
O8 MN3 O3 96.94(8) . 3_666 ?
O16 MN3 O3 89.71(8) 3_666 3_666 ?
O5 MN3 O3 86.94(8) . 3_666 ?
O5 MN3 O3 85.71(8) 3_666 3_666 ?
O4 MN3 O3 169.46(8) . 3_666 ?
O8 MN3 MN3 134.69(7) . 3_666 ?
O16 MN3 MN3 132.46(6) 3_666 3_666 ?
O5 MN3 MN3 41.69(6) . 3_666 ?
O5 MN3 MN3 41.68(6) 3_666 3_666 ?
O4 MN3 MN3 84.39(6) . 3_666 ?
O3 MN3 MN3 85.07(6) 3_666 3_666 ?
O8 MN3 MN1 136.41(6) . 3_666 ?
O16 MN3 MN1 85.20(6) 3_666 3_666 ?
O5 MN3 MN1 47.81(6) . 3_666 ?
O5 MN3 MN1 87.77(6) 3_666 3_666 ?
O4 MN3 MN1 133.14(6) . 3_666 ?
O3 MN3 MN1 39.62(6) 3_666 3_666 ?
MN3 MN3 MN1 61.600(17) 3_666 3_666 ?
O8 MN3 MN1 87.33(6) . . ?
O16 MN3 MN1 136.86(6) 3_666 . ?
O5 MN3 MN1 87.28(6) . . ?
O5 MN3 MN1 47.42(6) 3_666 . ?
O4 MN3 MN1 39.33(6) . . ?
O3 MN3 MN1 133.12(6) 3_666 . ?
MN3 MN3 MN1 60.998(17) 3_666 . ?
MN1 MN3 MN1 122.599(17) 3_666 . ?
O8 MN3 MN2 93.20(6) . 3_666 ?
O16 MN3 MN2 126.60(6) 3_666 3_666 ?
O5 MN3 MN2 87.64(6) . 3_666 ?
O5 MN3 MN2 49.11(6) 3_666 3_666 ?
O4 MN3 MN2 135.38(6) . 3_666 ?
O3 MN3 MN2 36.89(6) 3_666 3_666 ?
MN3 MN3 MN2 62.233(17) 3_666 3_666 ?
MN1 MN3 MN2 55.877(14) 3_666 3_666 ?
MN1 MN3 MN2 96.406(17) . 3_666 ?
O8 MN3 MN2 127.00(6) . . ?
O16 MN3 MN2 92.10(6) 3_666 . ?
O5 MN3 MN2 48.92(6) . . ?
O5 MN3 MN2 87.39(6) 3_666 . ?
O4 MN3 MN2 36.75(6) . . ?
O3 MN3 MN2 135.83(6) 3_666 . ?
MN3 MN3 MN2 61.935(17) 3_666 . ?
MN1 MN3 MN2 96.586(17) 3_666 . ?
MN1 MN3 MN2 55.623(14) . . ?
MN2 MN3 MN2 124.168(16) 3_666 . ?
O7 V1 O6 108.49(11) . . ?
O7 V1 O8 109.80(10) . . ?
O6 V1 O8 109.33(10) . . ?
O7 V1 O9 107.41(10) . . ?
O6 V1 O9 110.84(10) . . ?
O8 V1 O9 110.90(9) . . ?
O11 V2 O10 109.76(11) . . ?
O11 V2 O9 110.25(11) . . ?
O10 V2 O9 111.89(10) . . ?
O11 V2 O12 107.87(11) . . ?
O10 V2 O12 106.39(9) . . ?
O9 V2 O12 110.52(10) . . ?
O14 V3 O13 109.72(10) . . ?
O14 V3 O15 108.95(11) . . ?
O13 V3 O15 111.53(10) . . ?
O14 V3 O12 109.22(10) . . ?
O13 V3 O12 109.12(10) . . ?
O15 V3 O12 108.26(10) . . ?
O17 V4 O18 111.22(10) . . ?
O17 V4 O16 109.08(11) . . ?
O18 V4 O16 110.16(9) . . ?
O17 V4 O15 105.62(11) . . ?
O18 V4 O15 109.94(10) . . ?
O16 V4 O15 110.74(10) . . ?
O17 V4 MN1 137.40(8) . . ?
O18 V4 MN1 31.68(7) . . ?
O16 V4 MN1 82.30(7) . . ?
O15 V4 MN1 108.11(7) . . ?
C1 O1 MN1 125.23(19) . . ?
C1 O2 MN2 124.35(19) . . ?
MN2 O3 MN1 94.96(8) . . ?
MN2 O3 MN3 105.54(9) . 3_666 ?
MN1 O3 MN3 100.67(9) . 3_666 ?
MN2 O4 MN3 106.00(9) . . ?
MN2 O4 MN1 94.72(8) . . ?
MN3 O4 MN1 101.47(9) . . ?
MN3 O5 MN3 96.63(9) . 3_666 ?
MN3 O5 MN1 92.07(8) . 3_666 ?
MN3 O5 MN1 92.75(8) 3_666 3_666 ?
MN3 O5 MN2 92.37(8) . . ?
MN3 O5 MN2 92.03(8) 3_666 . ?
MN1 O5 MN2 173.07(10) 3_666 . ?
V1 O6 MN1 126.44(11) . . ?
V1 O8 MN3 125.54(11) . . ?
V2 O9 V1 135.54(12) . . ?
V2 O10 MN2 132.76(12) . 3_666 ?
V3 O12 V2 123.17(11) . . ?
V3 O13 MN2 129.45(11) . 3_666 ?
V3 O15 V4 135.81(12) . . ?
V4 O16 MN3 127.06(11) . 3_666 ?
V4 O18 MN1 120.81(11) . . ?
C028 N002 C021 111.7(2) . . ?
C028 N002 C026 111.1(2) . . ?
C021 N002 C026 105.4(2) . . ?
C028 N002 C024 105.4(2) . . ?
C021 N002 C024 111.9(2) . . ?
C026 N002 C024 111.5(2) . . ?
C035 N003 C033 111.3(3) . . ?
C035 N003 C037 111.8(2) . . ?
C033 N003 C037 105.7(2) . . ?
C035 N003 C031 104.9(2) . . ?
C033 N003 C031 111.9(3) . . ?
C037 N003 C031 111.4(3) . . ?
C013 N001 C017 106.6(2) . . ?
C013 N001 C011 110.9(2) . . ?
C017 N001 C011 111.1(2) . . ?
C013 N001 C015 111.0(3) . . ?
C017 N001 C015 111.1(2) . . ?
C011 N001 C015 106.3(2) . . ?
O2 C1 O1 125.1(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 116.7(3) . . ?
C1 C2 H02A 109.5 . . ?
C1 C2 H02B 109.5 . . ?
H02A C2 H02B 109.5 . . ?
C1 C2 H02C 109.5 . . ?
H02A C2 H02C 109.5 . . ?
H02B C2 H02C 109.5 . . ?
N001 C017 C018 114.3(3) . . ?
N001 C017 H17A 108.7 . . ?
C018 C017 H17A 108.7 . . ?
N001 C017 H17B 108.7 . . ?
C018 C017 H17B 108.7 . . ?
H17A C017 H17B 107.6 . . ?
C023 C021 N002 115.2(3) . . ?
C023 C021 H21A 108.5 . . ?
N002 C021 H21A 108.5 . . ?
C023 C021 H21B 108.5 . . ?
N002 C021 H21B 108.5 . . ?
H21A C021 H21B 107.5 . . ?
C025 C024 N002 114.8(3) . . ?
C025 C024 H24A 108.6 . . ?
N002 C024 H24A 108.6 . . ?
C025 C024 H24B 108.6 . . ?
N002 C024 H24B 108.6 . . ?
H24A C024 H24B 107.5 . . ?
N001 C011 C012 114.4(3) . . ?
N001 C011 H11A 108.7 . . ?
C012 C011 H11A 108.7 . . ?
N001 C011 H11B 108.7 . . ?
C012 C011 H11B 108.7 . . ?
H11A C011 H11B 107.6 . . ?
N002 C028 C029 114.9(2) . . ?
N002 C028 H28A 108.5 . . ?
C029 C028 H28A 108.5 . . ?
N002 C028 H28B 108.5 . . ?
C029 C028 H28B 108.5 . . ?
H28A C028 H28B 107.5 . . ?
N001 C013 C014 115.2(3) . . ?
N001 C013 H13A 108.5 . . ?
C014 C013 H13A 108.5 . . ?
N001 C013 H13B 108.5 . . ?
C014 C013 H13B 108.5 . . ?
H13A C013 H13B 107.5 . . ?
C016 C015 N001 115.4(3) . . ?
C016 C015 H15A 108.4 . . ?
N001 C015 H15A 108.4 . . ?
C016 C015 H15B 108.4 . . ?
N001 C015 H15B 108.4 . . ?
H15A C015 H15B 107.5 . . ?
C027 C026 N002 115.7(3) . . ?
C027 C026 H26A 108.4 . . ?
N002 C026 H26A 108.4 . . ?
C027 C026 H26B 108.4 . . ?
N002 C026 H26B 108.4 . . ?
H26A C026 H26B 107.4 . . ?
C021 C023 H23A 109.5 . . ?
C021 C023 H23B 109.5 . . ?
H23A C023 H23B 109.5 . . ?
C021 C023 H23C 109.5 . . ?
H23A C023 H23C 109.5 . . ?
H23B C023 H23C 109.5 . . ?
C028 C029 H29A 109.5 . . ?
C028 C029 H29B 109.5 . . ?
H29A C029 H29B 109.5 . . ?
C028 C029 H29C 109.5 . . ?
H29A C029 H29C 109.5 . . ?
H29B C029 H29C 109.5 . . ?
N003 C035 C036 116.1(3) . . ?
N003 C035 H35A 108.3 . . ?
C036 C035 H35A 108.3 . . ?
N003 C035 H35B 108.3 . . ?
C036 C035 H35B 108.3 . . ?
H35A C035 H35B 107.4 . . ?
C026 C027 H27A 109.5 . . ?
C026 C027 H27B 109.5 . . ?
H27A C027 H27B 109.5 . . ?
C026 C027 H27C 109.5 . . ?
H27A C027 H27C 109.5 . . ?
H27B C027 H27C 109.5 . . ?
C017 C018 H18A 109.5 . . ?
C017 C018 H18B 109.5 . . ?
H18A C018 H18B 109.5 . . ?
C017 C018 H18C 109.5 . . ?
H18A C018 H18C 109.5 . . ?
H18B C018 H18C 109.5 . . ?
C037 C038 H38A 109.5 . . ?
C037 C038 H38B 109.5 . . ?
H38A C038 H38B 109.5 . . ?
C037 C038 H38C 109.5 . . ?
H38A C038 H38C 109.5 . . ?
H38B C038 H38C 109.5 . . ?
C038 C037 N003 114.8(3) . . ?
C038 C037 H37A 108.6 . . ?
N003 C037 H37A 108.6 . . ?
C038 C037 H37B 108.6 . . ?
N003 C037 H37B 108.6 . . ?
H37A C037 H37B 107.5 . . ?
C011 C012 H12A 109.5 . . ?
C011 C012 H12B 109.5 . . ?
H12A C012 H12B 109.5 . . ?
C011 C012 H12C 109.5 . . ?
H12A C012 H12C 109.5 . . ?
H12B C012 H12C 109.5 . . ?
C032 C031 N003 115.1(3) . . ?
C032 C031 H31A 108.5 . . ?
N003 C031 H31A 108.5 . . ?
C032 C031 H31B 108.5 . . ?
N003 C031 H31B 108.5 . . ?
H31A C031 H31B 107.5 . . ?
C035 C036 H36A 109.5 . . ?
C035 C036 H36B 109.5 . . ?
H36A C036 H36B 109.5 . . ?
C035 C036 H36C 109.5 . . ?
H36A C036 H36C 109.5 . . ?
H36B C036 H36C 109.5 . . ?
C013 C014 H14A 109.5 . . ?
C013 C014 H14B 109.5 . . ?
H14A C014 H14B 109.5 . . ?
C013 C014 H14C 109.5 . . ?
H14A C014 H14C 109.5 . . ?
H14B C014 H14C 109.5 . . ?
N003 C033 C034 115.4(3) . . ?
N003 C033 H33A 108.4 . . ?
C034 C033 H33A 108.4 . . ?
N003 C033 H33B 108.4 . . ?
C034 C033 H33B 108.4 . . ?
H33A C033 H33B 107.5 . . ?
C024 C025 H25A 109.5 . . ?
C024 C025 H25B 109.5 . . ?
H25A C025 H25B 109.5 . . ?
C024 C025 H25C 109.5 . . ?
H25A C025 H25C 109.5 . . ?
H25B C025 H25C 109.5 . . ?
C015 C016 H16A 109.5 . . ?
C015 C016 H16B 109.5 . . ?
H16A C016 H16B 109.5 . . ?
C015 C016 H16C 109.5 . . ?
H16A C016 H16C 109.5 . . ?
H16B C016 H16C 109.5 . . ?
C033 C034 H34A 109.5 . . ?
C033 C034 H34B 109.5 . . ?
H34A C034 H34B 109.5 . . ?
C033 C034 H34C 109.5 . . ?
H34A C034 H34C 109.5 . . ?
H34B C034 H34C 109.5 . . ?
C031 C032 H32A 109.5 . . ?
C031 C032 H32B 109.5 . . ?
H32A C032 H32B 109.5 . . ?
C031 C032 H32C 109.5 . . ?
H32A C032 H32C 109.5 . . ?
H32B C032 H32C 109.5 . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.084

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1(p-MePhCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902263'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H149 Mn6 N11 O47 V8'
_chemical_formula_weight         2622.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.8347(4)
_cell_length_b                   14.9350(4)
_cell_length_c                   26.9416(6)
_cell_angle_alpha                84.8770(10)
_cell_angle_beta                 88.8120(10)
_cell_angle_gamma                65.6960(10)
_cell_volume                     5417.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      72.57

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             2700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    11.743
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42834
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.260
_diffrn_reflns_theta_max         72.638
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             20700
_reflns_number_gt                15747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+3.7488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20700
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn -0.03140(4) 0.65937(4) 0.93708(2) 0.01347(12) Uani 1 1 d . . . . .
MN2 Mn 0.18333(4) 0.37531(4) 1.00991(2) 0.01534(12) Uani 1 1 d . . . . .
MN3 Mn 0.01347(4) 0.55164(4) 1.04100(2) 0.01396(12) Uani 1 1 d . . . . .
V1 V 0.22907(5) 0.55742(5) 1.03711(2) 0.01815(14) Uani 1 1 d . . . . .
V2 V 0.16433(5) 0.71400(5) 0.93463(2) 0.01761(14) Uani 1 1 d . . . . .
V3 V 0.13475(5) 0.59777(5) 0.84602(2) 0.01722(14) Uani 1 1 d . . . . .
V4 V 0.18169(5) 0.36948(5) 0.89075(2) 0.01622(13) Uani 1 1 d . . . . .
O1 O 0.15817(19) 0.21048(19) 1.09183(10) 0.0206(6) Uani 1 1 d . . . . .
O2 O 0.2748(2) 0.2346(2) 1.04511(10) 0.0249(6) Uani 1 1 d . . . . .
O3 O -0.07913(18) 0.66740(18) 1.00372(9) 0.0151(5) Uani 1 1 d . . . . .
O4 O -0.10340(18) 0.57892(18) 0.93239(9) 0.0155(5) Uani 1 1 d . . . . .
O5 O 0.07132(19) 0.51254(19) 0.97705(10) 0.0200(5) Uani 1 1 d . . . . .
O6 O 0.26981(19) 0.43539(19) 1.02637(10) 0.0201(5) Uani 1 1 d . . . . .
O7 O 0.1075(2) 0.60339(19) 1.05592(10) 0.0224(6) Uani 1 1 d . . . . .
O8 O 0.2977(2) 0.5669(2) 1.08031(11) 0.0312(7) Uani 1 1 d . . . . .
O9 O 0.2426(2) 0.6303(2) 0.98169(10) 0.0247(6) Uani 1 1 d . . . . .
O10 O 0.04388(19) 0.73735(19) 0.94629(10) 0.0192(5) Uani 1 1 d . . . . .
O11 O 0.1794(2) 0.8157(2) 0.93091(11) 0.0282(6) Uani 1 1 d . . . . .
O12 O 0.1964(2) 0.6606(2) 0.87604(11) 0.0261(6) Uani 1 1 d . . . . .
O13 O 0.02100(19) 0.63347(19) 0.87050(9) 0.0194(5) Uani 1 1 d . . . . .
O14 O 0.1219(2) 0.6337(2) 0.78664(10) 0.0264(6) Uani 1 1 d . . . . .
O15 O 0.20278(19) 0.4686(2) 0.85453(10) 0.0223(6) Uani 1 1 d . . . . .
O16 O 0.0566(2) 0.4055(2) 0.89954(10) 0.0210(6) Uani 1 1 d . . . . .
O17 O 0.2230(2) 0.2728(2) 0.85948(11) 0.0301(7) Uani 1 1 d . . . . .
O18 O 0.24385(19) 0.3388(2) 0.94714(10) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.2459(3) 0.1891(3) 1.07971(14) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.3260(3) 0.1040(3) 1.10874(15) 0.0227(8) Uani 1 1 d . . . . .
C3 C 0.4254(3) 0.0789(4) 1.09859(18) 0.0337(10) Uani 1 1 d . . . . .
H3 H 0.443401 0.113114 1.071496 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4983(3) 0.0041(4) 1.1278(2) 0.0402(12) Uani 1 1 d . . . . .
H4 H 0.565894 -0.012109 1.120477 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4749(3) -0.0471(4) 1.16735(18) 0.0371(11) Uani 1 1 d . . . . .
C6 C 0.3752(4) -0.0235(4) 1.1762(2) 0.0429(12) Uani 1 1 d . . . . .
H6 H 0.357256 -0.059067 1.202672 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3026(3) 0.0501(3) 1.14753(18) 0.0367(11) Uani 1 1 d . . . . .
H7 H 0.235208 0.064451 1.154261 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5537(4) -0.1262(4) 1.2003(2) 0.0546(16) Uani 1 1 d . . . . .
H8A H 0.525294 -0.167640 1.218876 0.082 Uiso 1 1 calc R U . . .
H8B H 0.579379 -0.095561 1.223798 0.082 Uiso 1 1 calc R U . . .
H8C H 0.607699 -0.167003 1.179731 0.082 Uiso 1 1 calc R U . . .
MN4 Mn 0.03955(4) 0.34547(4) 0.56568(2) 0.01406(12) Uani 1 1 d . . . . .
MN5 Mn 0.18573(4) 0.39353(4) 0.51347(2) 0.01677(13) Uani 1 1 d . . . . .
MN6 Mn 0.00131(4) 0.56051(4) 0.54128(2) 0.01568(13) Uani 1 1 d . . . . .
V5 V 0.20685(5) 0.58936(5) 0.54338(2) 0.01708(14) Uani 1 1 d . . . . .
V6 V 0.14153(5) 0.73401(5) 0.43920(2) 0.01659(14) Uani 1 1 d . . . . .
V7 V 0.13786(5) 0.60520(4) 0.35035(2) 0.01509(13) Uani 1 1 d . . . . .
V8 V 0.19957(5) 0.37227(5) 0.39431(2) 0.01713(14) Uani 1 1 d . . . . .
O19 O 0.1716(2) 0.22588(19) 0.59701(10) 0.0220(6) Uani 1 1 d . . . . .
O20 O 0.2848(2) 0.2657(2) 0.55526(10) 0.0251(6) Uani 1 1 d . . . . .
O21 O 0.09546(18) 0.33415(18) 0.50075(9) 0.0160(5) Uani 1 1 d . . . . .
O22 O 0.09895(18) 0.43697(18) 0.56968(9) 0.0157(5) Uani 1 1 d . . . . .
O23 O -0.0703(2) 0.4832(2) 0.52311(10) 0.0239(6) Uani 1 1 d . . . . .
O24 O 0.2583(2) 0.4690(2) 0.52919(10) 0.0226(6) Uani 1 1 d . . . . .
O25 O 0.0836(2) 0.6254(2) 0.55691(11) 0.0250(6) Uani 1 1 d . . . . .
O26 O 0.2648(2) 0.6003(2) 0.59135(10) 0.0303(7) Uani 1 1 d . . . . .
O27 O 0.2182(2) 0.6730(2) 0.49183(10) 0.0231(6) Uani 1 1 d . . . . .
O28 O 0.0250(2) 0.74109(19) 0.44626(9) 0.0197(5) Uani 1 1 d . . . . .
O29 O 0.1352(2) 0.8449(2) 0.42876(11) 0.0294(7) Uani 1 1 d . . . . .
O30 O 0.1923(2) 0.6676(2) 0.38602(10) 0.0247(6) Uani 1 1 d . . . . .
O31 O 0.02011(19) 0.63397(19) 0.36912(10) 0.0192(5) Uani 1 1 d . . . . .
O32 O 0.1353(2) 0.6454(2) 0.29216(10) 0.0224(6) Uani 1 1 d . . . . .
O33 O 0.21072(19) 0.4766(2) 0.35760(10) 0.0212(6) Uani 1 1 d . . . . .
O34 O 0.0775(2) 0.3931(2) 0.40114(11) 0.0292(7) Uani 1 1 d . . . . .
O35 O 0.2582(2) 0.2756(2) 0.36453(11) 0.0304(7) Uani 1 1 d . . . . .
O36 O 0.25338(18) 0.35334(19) 0.45258(10) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.2592(3) 0.2139(3) 0.58769(14) 0.0214(8) Uani 1 1 d . . . . .
C10 C 0.3402(3) 0.1324(3) 0.61747(15) 0.0235(8) Uani 1 1 d . . . . .
C11 C 0.4394(3) 0.1162(3) 0.61114(17) 0.0300(9) Uani 1 1 d . . . . .
H11 H 0.456676 0.154169 0.585615 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5125(3) 0.0455(4) 0.64170(18) 0.0347(11) Uani 1 1 d . . . . .
H12 H 0.579342 0.036230 0.637246 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4898(3) -0.0126(4) 0.67895(18) 0.0351(10) Uani 1 1 d . . . . .
C14 C 0.3910(3) 0.0034(3) 0.68531(18) 0.0313(10) Uani 1 1 d . . . . .
H14 H 0.373884 -0.035106 0.710606 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3178(3) 0.0748(3) 0.65503(16) 0.0271(9) Uani 1 1 d . . . . .
H15 H 0.250878 0.084833 0.659933 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5711(4) -0.0917(4) 0.7112(2) 0.0497(14) Uani 1 1 d . . . . .
H16A H 0.541574 -0.117675 0.738542 0.074 Uiso 1 1 calc R U . . .
H16B H 0.613240 -0.063449 0.724869 0.074 Uiso 1 1 calc R U . . .
H16C H 0.610985 -0.145269 0.690999 0.074 Uiso 1 1 calc R U . . .
N1 N -0.0504(2) 0.8773(2) 1.10215(12) 0.0225(7) Uani 1 1 d . . . . .
C17 C 0.0318(3) 0.9101(3) 1.08816(17) 0.0272(9) Uani 1 1 d . . . . .
H17A H 0.003265 0.972532 1.066422 0.033 Uiso 1 1 calc R U . . .
H17B H 0.057137 0.924061 1.118906 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1181(4) 0.8365(4) 1.0617(2) 0.0408(12) Uani 1 1 d . . . . .
H18A H 0.166106 0.864696 1.053002 0.061 Uiso 1 1 calc R U . . .
H18B H 0.094091 0.821553 1.031219 0.061 Uiso 1 1 calc R U . . .
H18C H 0.149995 0.775759 1.083664 0.061 Uiso 1 1 calc R U . . .
C19 C -0.0136(3) 0.7828(3) 1.13678(16) 0.0265(9) Uani 1 1 d . . . . .
H19A H -0.070202 0.765709 1.145117 0.032 Uiso 1 1 calc R U . . .
H19B H 0.034731 0.728899 1.118710 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0345(5) 0.7878(4) 1.18470(19) 0.0471(14) Uani 1 1 d . . . . .
H20A H 0.053878 0.725003 1.205204 0.071 Uiso 1 1 calc R U . . .
H20B H -0.012480 0.841183 1.202939 0.071 Uiso 1 1 calc R U . . .
H20C H 0.093241 0.800568 1.177054 0.071 Uiso 1 1 calc R U . . .
C21 C -0.1288(3) 0.9628(3) 1.12670(16) 0.0267(9) Uani 1 1 d . . . . .
H21A H -0.099523 0.972952 1.157256 0.032 Uiso 1 1 calc R U . . .
H21B H -0.146793 1.023370 1.103754 0.032 Uiso 1 1 calc R U . . .
C22 C -0.2218(4) 0.9498(4) 1.1405(2) 0.0416(12) Uani 1 1 d . . . . .
H22A H -0.265739 1.005792 1.158132 0.062 Uiso 1 1 calc R U . . .
H22B H -0.204844 0.888573 1.162131 0.062 Uiso 1 1 calc R U . . .
H22C H -0.255264 0.946467 1.110179 0.062 Uiso 1 1 calc R U . . .
C23 C -0.0909(3) 0.8531(3) 1.05585(15) 0.0280(9) Uani 1 1 d . . . . .
H23A H -0.038215 0.794767 1.042617 0.034 Uiso 1 1 calc R U . . .
H23B H -0.146142 0.834897 1.065882 0.034 Uiso 1 1 calc R U . . .
C24 C -0.1274(4) 0.9360(4) 1.01438(17) 0.0394(11) Uani 1 1 d . . . . .
H24A H -0.156133 0.916052 0.987248 0.059 Uiso 1 1 calc R U . . .
H24B H -0.071924 0.950390 1.001811 0.059 Uiso 1 1 calc R U . . .
H24C H -0.177882 0.995090 1.027294 0.059 Uiso 1 1 calc R U . . .
N2 N 0.2279(3) 0.4105(2) 1.20089(12) 0.0239(7) Uani 1 1 d . . . . .
C25 C 0.1282(3) 0.4837(3) 1.17799(15) 0.0266(9) Uani 1 1 d . . . . .
H25A H 0.138371 0.537700 1.158073 0.032 Uiso 1 1 calc R U . . .
H25B H 0.104796 0.449520 1.154904 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0485(3) 0.5283(3) 1.21527(17) 0.0320(10) Uani 1 1 d . . . . .
H26A H -0.010197 0.579100 1.197991 0.048 Uiso 1 1 calc R U . . .
H26B H 0.072596 0.558016 1.239947 0.048 Uiso 1 1 calc R U . . .
H26C H 0.031216 0.476696 1.232125 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2157(4) 0.3352(3) 1.23798(17) 0.0318(10) Uani 1 1 d . . . . .
H27A H 0.176716 0.369468 1.266149 0.038 Uiso 1 1 calc R U . . .
H27B H 0.281863 0.289230 1.251333 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1650(4) 0.2747(4) 1.2176(2) 0.0421(12) Uani 1 1 d . . . . .
H28A H 0.160985 0.227222 1.244162 0.063 Uiso 1 1 calc R U . . .
H28B H 0.203497 0.239151 1.190073 0.063 Uiso 1 1 calc R U . . .
H28C H 0.098236 0.318900 1.205530 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2884(3) 0.3650(3) 1.15666(15) 0.0300(9) Uani 1 1 d . . . . .
H29A H 0.251126 0.336980 1.137778 0.036 Uiso 1 1 calc R U . . .
H29B H 0.295833 0.417969 1.134454 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3901(4) 0.2851(4) 1.1693(2) 0.0469(13) Uani 1 1 d . . . . .
H30A H 0.423886 0.260428 1.138448 0.070 Uiso 1 1 calc R U . . .
H30B H 0.383924 0.230842 1.190187 0.070 Uiso 1 1 calc R U . . .
H30C H 0.428585 0.312111 1.187282 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2768(3) 0.4619(3) 1.22944(16) 0.0280(9) Uani 1 1 d . . . . .
H31A H 0.232407 0.493504 1.256659 0.034 Uiso 1 1 calc R U . . .
H31B H 0.338468 0.411022 1.245148 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3023(4) 0.5391(4) 1.2003(2) 0.0471(13) Uani 1 1 d . . . . .
H32A H 0.333221 0.566950 1.222711 0.071 Uiso 1 1 calc R U . . .
H32B H 0.241897 0.591609 1.185401 0.071 Uiso 1 1 calc R U . . .
H32C H 0.348437 0.508848 1.173933 0.071 Uiso 1 1 calc R U . . .
N3 N 0.4667(3) 0.7109(3) 1.04971(14) 0.0287(8) Uani 1 1 d . . . . .
C33 C 0.3913(3) 0.7283(4) 1.09105(19) 0.0358(11) Uani 1 1 d . . . . .
H33A H 0.336254 0.793700 1.083090 0.043 Uiso 1 1 calc R U . . .
H33B H 0.363773 0.678218 1.090752 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4284(5) 0.7249(5) 1.1431(2) 0.0564(15) Uani 1 1 d . . . . .
H34A H 0.373515 0.739294 1.166311 0.085 Uiso 1 1 calc R U . . .
H34B H 0.455981 0.774135 1.144185 0.085 Uiso 1 1 calc R U . . .
H34C H 0.479900 0.659096 1.152580 0.085 Uiso 1 1 calc R U . . .
C35 C 0.5600(3) 0.6174(4) 1.0632(2) 0.0363(11) Uani 1 1 d . . . . .
H35A H 0.606234 0.607016 1.035083 0.044 Uiso 1 1 calc R U . . .
H35B H 0.592545 0.627880 1.092479 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5429(4) 0.5252(4) 1.0749(2) 0.0462(13) Uani 1 1 d . . . . .
H36A H 0.605710 0.469977 1.085075 0.069 Uiso 1 1 calc R U . . .
H36B H 0.516410 0.510394 1.045152 0.069 Uiso 1 1 calc R U . . .
H36C H 0.495606 0.535077 1.101960 0.069 Uiso 1 1 calc R U . . .
C37 C 0.4164(3) 0.7023(3) 1.00346(18) 0.0339(10) Uani 1 1 d . . . . .
H37A H 0.352212 0.760372 0.998743 0.041 Uiso 1 1 calc R U . . .
H37B H 0.402172 0.642996 1.008850 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4748(4) 0.6955(4) 0.95604(19) 0.0420(12) Uani 1 1 d . . . . .
H38A H 0.437784 0.687604 0.928268 0.063 Uiso 1 1 calc R U . . .
H38B H 0.538806 0.638542 0.960228 0.063 Uiso 1 1 calc R U . . .
H38C H 0.485483 0.755837 0.948952 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5010(4) 0.7937(4) 1.0419(2) 0.0385(11) Uani 1 1 d . . . . .
H39A H 0.530770 0.798556 1.073570 0.046 Uiso 1 1 calc R U . . .
H39B H 0.553575 0.776109 1.016722 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4214(4) 0.8936(4) 1.0253(2) 0.0477(13) Uani 1 1 d . . . . .
H40A H 0.450420 0.942035 1.020797 0.072 Uiso 1 1 calc R U . . .
H40B H 0.370217 0.913506 1.050665 0.072 Uiso 1 1 calc R U . . .
H40C H 0.391910 0.890332 0.993704 0.072 Uiso 1 1 calc R U . . .
N4 N 0.2762(2) 0.3978(2) 0.70545(12) 0.0216(7) Uani 1 1 d . . . . .
C41 C 0.2389(3) 0.3516(3) 0.74911(14) 0.0252(9) Uani 1 1 d . . . . .
H41A H 0.292815 0.320479 0.774382 0.030 Uiso 1 1 calc R U . . .
H41B H 0.183833 0.404690 0.764547 0.030 Uiso 1 1 calc R U . . .
C42 C 0.2032(4) 0.2750(3) 0.73605(18) 0.0353(10) Uani 1 1 d . . . . .
H42A H 0.176732 0.252305 0.765838 0.053 Uiso 1 1 calc R U . . .
H42B H 0.258531 0.218962 0.723615 0.053 Uiso 1 1 calc R U . . .
H42C H 0.151112 0.304172 0.710256 0.053 Uiso 1 1 calc R U . . .
C43 C 0.1981(3) 0.4414(4) 0.66413(15) 0.0315(10) Uani 1 1 d . . . . .
H43A H 0.194334 0.386971 0.647138 0.038 Uiso 1 1 calc R U . . .
H43B H 0.219115 0.481739 0.639296 0.038 Uiso 1 1 calc R U . . .
C44 C 0.0953(3) 0.5055(4) 0.68215(16) 0.0325(10) Uani 1 1 d . . . . .
H44A H 0.053599 0.545069 0.653602 0.049 Uiso 1 1 calc R U . . .
H44B H 0.100578 0.549364 0.705800 0.049 Uiso 1 1 calc R U . . .
H44C H 0.065557 0.463233 0.698604 0.049 Uiso 1 1 calc R U . . .
C45 C 0.3680(3) 0.3198(3) 0.68517(16) 0.0289(9) Uani 1 1 d . . . . .
H45A H 0.350826 0.267429 0.673911 0.035 Uiso 1 1 calc R U . . .
H45B H 0.417598 0.289562 0.712602 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4154(3) 0.3573(4) 0.64195(17) 0.0346(10) Uani 1 1 d . . . . .
H46A H 0.471428 0.301593 0.629680 0.052 Uiso 1 1 calc R U . . .
H46B H 0.438807 0.404560 0.653485 0.052 Uiso 1 1 calc R U . . .
H46C H 0.366415 0.389742 0.614983 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2981(3) 0.4809(3) 0.72308(17) 0.0293(9) Uani 1 1 d . . . . .
H47A H 0.316183 0.514690 0.693816 0.035 Uiso 1 1 calc R U . . .
H47B H 0.236748 0.529435 0.736715 0.035 Uiso 1 1 calc R U . . .
C48 C 0.3798(3) 0.4498(4) 0.7622(2) 0.0394(11) Uani 1 1 d . . . . .
H48A H 0.386292 0.508374 0.772275 0.059 Uiso 1 1 calc R U . . .
H48B H 0.442324 0.405718 0.748379 0.059 Uiso 1 1 calc R U . . .
H48C H 0.363487 0.415324 0.791302 0.059 Uiso 1 1 calc R U . . .
N5 N 0.1821(2) 0.0696(2) 0.45622(12) 0.0216(7) Uani 1 1 d . . . . .
C49 C 0.2444(3) 0.1254(3) 0.46654(16) 0.0270(9) Uani 1 1 d . . . . .
H49A H 0.214291 0.166517 0.494329 0.032 Uiso 1 1 calc R U . . .
H49B H 0.240885 0.170565 0.436716 0.032 Uiso 1 1 calc R U . . .
C50 C 0.3529(3) 0.0624(4) 0.4797(2) 0.0385(11) Uani 1 1 d . . . . .
H50A H 0.387605 0.105271 0.482292 0.058 Uiso 1 1 calc R U . . .
H50B H 0.382911 0.017968 0.453567 0.058 Uiso 1 1 calc R U . . .
H50C H 0.358055 0.023500 0.511596 0.058 Uiso 1 1 calc R U . . .
C51 C 0.2147(3) 0.0170(3) 0.40878(16) 0.0268(9) Uani 1 1 d . . . . .
H51A H 0.285880 -0.027195 0.412377 0.032 Uiso 1 1 calc R U . . .
H51B H 0.178297 -0.024980 0.405848 0.032 Uiso 1 1 calc R U . . .
C52 C 0.1993(3) 0.0828(3) 0.36083(16) 0.0293(9) Uani 1 1 d . . . . .
H52A H 0.234490 0.042826 0.333899 0.044 Uiso 1 1 calc R U . . .
H52B H 0.224914 0.132582 0.365057 0.044 Uiso 1 1 calc R U . . .
H52C H 0.128489 0.115548 0.352464 0.044 Uiso 1 1 calc R U . . .
C53 C 0.0760(3) 0.1476(3) 0.45135(16) 0.0250(8) Uani 1 1 d . . . . .
H53A H 0.059586 0.182611 0.482032 0.030 Uiso 1 1 calc R U . . .
H53B H 0.071838 0.196501 0.423162 0.030 Uiso 1 1 calc R U . . .
C54 C -0.0007(3) 0.1077(3) 0.44304(17) 0.0305(9) Uani 1 1 d . . . . .
H54A H -0.066560 0.162162 0.440455 0.046 Uiso 1 1 calc R U . . .
H54B H 0.001480 0.060340 0.471131 0.046 Uiso 1 1 calc R U . . .
H54C H 0.013428 0.074671 0.412150 0.046 Uiso 1 1 calc R U . . .
C55 C 0.1931(3) -0.0102(3) 0.49761(15) 0.0256(9) Uani 1 1 d . . . . .
H55A H 0.152863 -0.045458 0.488566 0.031 Uiso 1 1 calc R U . . .
H55B H 0.263103 -0.058420 0.499574 0.031 Uiso 1 1 calc R U . . .
C56 C 0.1627(3) 0.0257(3) 0.54878(16) 0.0307(9) Uani 1 1 d . . . . .
H56A H 0.169511 -0.030269 0.572664 0.046 Uiso 1 1 calc R U . . .
H56B H 0.093728 0.074215 0.547372 0.046 Uiso 1 1 calc R U . . .
H56C H 0.205339 0.056387 0.559390 0.046 Uiso 1 1 calc R U . . .
N6 N 0.5093(3) 0.3363(3) 0.42196(14) 0.0317(8) Uani 1 1 d . . . . .
C57 C 0.4211(3) 0.4282(4) 0.4359(2) 0.0353(11) Uani 1 1 d . . . . .
H57A H 0.365471 0.441029 0.412651 0.042 Uiso 1 1 calc R U . . .
H57B H 0.400289 0.414443 0.469804 0.042 Uiso 1 1 calc R U . . .
C58 C 0.4399(4) 0.5198(4) 0.4348(2) 0.0437(12) Uani 1 1 d . . . . .
H58A H 0.382576 0.572688 0.448165 0.066 Uiso 1 1 calc R U . . .
H58B H 0.450521 0.540181 0.400422 0.066 Uiso 1 1 calc R U . . .
H58C H 0.498712 0.506337 0.455244 0.066 Uiso 1 1 calc R U . . .
C59 C 0.5520(3) 0.3572(4) 0.37303(18) 0.0410(12) Uani 1 1 d . . . . .
H59A H 0.607441 0.295738 0.364518 0.049 Uiso 1 1 calc R U . . .
H59B H 0.579504 0.406253 0.377499 0.049 Uiso 1 1 calc R U . . .
C60 C 0.4781(4) 0.3959(6) 0.3294(2) 0.0636(18) Uani 1 1 d . . . . .
H60A H 0.512720 0.401089 0.298667 0.095 Uiso 1 1 calc R U . . .
H60B H 0.427410 0.461040 0.335485 0.095 Uiso 1 1 calc R U . . .
H60C H 0.446762 0.350312 0.326145 0.095 Uiso 1 1 calc R U . . .
C61 C 0.4724(4) 0.2559(4) 0.4185(2) 0.0451(13) Uani 1 1 d . . . . .
H61A H 0.442136 0.246505 0.450548 0.054 Uiso 1 1 calc R U . . .
H61B H 0.420112 0.277939 0.392265 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5531(4) 0.1574(4) 0.4068(3) 0.0541(15) Uani 1 1 d . . . . .
H62A H 0.523879 0.110117 0.403228 0.081 Uiso 1 1 calc R U . . .
H62B H 0.602514 0.132286 0.433922 0.081 Uiso 1 1 calc R U . . .
H62C H 0.584853 0.166276 0.375592 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5913(3) 0.3038(3) 0.46094(17) 0.0317(10) Uani 1 1 d . . . . .
H63A H 0.608363 0.360158 0.465235 0.038 Uiso 1 1 calc R U . . .
H63B H 0.650579 0.250824 0.448230 0.038 Uiso 1 1 calc R U . . .
C64 C 0.5677(4) 0.2665(4) 0.51172(19) 0.0417(12) Uani 1 1 d . . . . .
H64A H 0.621789 0.254376 0.535302 0.063 Uiso 1 1 calc R U . . .
H64B H 0.560124 0.204970 0.508957 0.063 Uiso 1 1 calc R U . . .
H64C H 0.506113 0.316047 0.523663 0.063 Uiso 1 1 calc R U . . .
C65 C 0.7722(4) 0.1845(4) 0.6989(2) 0.0409(11) Uani 1 1 d . U . . .
H65A H 0.785164 0.235960 0.713429 0.061 Uiso 1 1 calc R U . . .
H65B H 0.787452 0.185041 0.663335 0.061 Uiso 1 1 calc R U . . .
H65C H 0.813717 0.119984 0.715818 0.061 Uiso 1 1 calc R U . . .
N7 N 0.6691(4) 0.2029(4) 0.7049(2) 0.0612(13) Uani 1 1 d . U . . .
O37 O 0.6191(4) 0.2631(5) 0.7316(2) 0.110(2) Uani 1 1 d . U . . .
O38 O 0.6381(4) 0.1572(5) 0.6825(4) 0.147(3) Uani 1 1 d . U . . .
C66 C 0.8914(4) 0.2543(4) 0.3290(2) 0.0433(12) Uani 1 1 d . . . . .
H66A H 0.948599 0.190606 0.329223 0.065 Uiso 1 1 calc R U . . .
H66B H 0.895462 0.287575 0.358120 0.065 Uiso 1 1 calc R U . . .
H66C H 0.891166 0.295425 0.298515 0.065 Uiso 1 1 calc R U . . .
N8 N 0.7993(3) 0.2384(3) 0.33087(16) 0.0402(10) Uani 1 1 d . . . . .
O39 O 0.7331(3) 0.2877(3) 0.30101(14) 0.0512(9) Uani 1 1 d . . . . .
O40 O 0.7924(3) 0.1774(3) 0.36277(17) 0.0627(12) Uani 1 1 d . . . . .
C67 C 0.9659(4) -0.1238(4) 0.3293(2) 0.0434(12) Uani 1 1 d . . . . .
H67A H 1.008833 -0.113138 0.353052 0.065 Uiso 1 1 calc R U . . .
H67B H 1.004962 -0.181204 0.311238 0.065 Uiso 1 1 calc R U . . .
H67C H 0.913100 -0.135463 0.347227 0.065 Uiso 1 1 calc R U . . .
N9 N 0.9224(4) -0.0366(4) 0.29381(19) 0.0498(12) Uani 1 1 d . . . . .
O41 O 0.8567(3) -0.0324(4) 0.26599(17) 0.0698(13) Uani 1 1 d . . . . .
O42 O 0.9565(5) 0.0261(4) 0.2934(3) 0.100(2) Uani 1 1 d . . . . .
C68 C 0.7352(5) 0.2077(4) 0.1983(2) 0.0550(15) Uani 1 1 d . . . . .
H68A H 0.767557 0.251655 0.203706 0.082 Uiso 1 1 calc R U . . .
H68B H 0.735416 0.198658 0.162731 0.082 Uiso 1 1 calc R U . . .
H68C H 0.771141 0.143657 0.217112 0.082 Uiso 1 1 calc R U . . .
N10 N 0.6315(4) 0.2520(4) 0.2156(2) 0.0600(14) Uani 1 1 d . . . . .
O43 O 0.5981(4) 0.2012(5) 0.2394(3) 0.116(3) Uani 1 1 d . . . . .
O44 O 0.5829(3) 0.3418(4) 0.20596(19) 0.0675(12) Uani 1 1 d . . . . .
C69 C 1.0172(4) 0.1389(4) 0.1819(2) 0.0419(12) Uani 1 1 d . . . . .
H69A H 0.969006 0.122686 0.164738 0.063 Uiso 1 1 calc R U . . .
H69B H 1.052987 0.163637 0.157335 0.063 Uiso 1 1 calc R U . . .
H69C H 0.982528 0.189769 0.204555 0.063 Uiso 1 1 calc R U . . .
N11 N 1.0871(3) 0.0508(3) 0.21043(16) 0.0398(10) Uani 1 1 d . . . . .
O45 O 1.1326(3) 0.0599(3) 0.24497(14) 0.0555(11) Uani 1 1 d . . . . .
O46 O 1.1032(4) -0.0287(3) 0.19644(18) 0.0850(18) Uani 1 1 d . . . . .
OW1 O 0.3319(2) 0.1206(2) 0.95556(12) 0.0353(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.912(2) . ?
MN1 O4 1.921(2) . ?
MN1 O13 1.947(3) . ?
MN1 O10 1.949(3) . ?
MN1 O1 2.169(3) 2_567 ?
MN1 O5 2.277(3) . ?
MN1 MN2 2.8431(8) 2_567 ?
MN1 MN3 3.0431(8) . ?
MN1 MN3 3.0554(8) 2_567 ?
MN2 O18 1.914(3) . ?
MN2 O6 1.921(3) . ?
MN2 O4 1.933(3) 2_567 ?
MN2 O3 1.952(2) 2_567 ?
MN2 O2 2.123(3) . ?
MN2 O5 2.163(3) . ?
MN2 MN1 2.8430(8) 2_567 ?
MN2 MN3 2.9714(8) . ?
MN2 MN3 2.9786(8) 2_567 ?
MN3 O16 1.904(3) 2_567 ?
MN3 O7 1.915(3) . ?
MN3 O3 1.918(2) . ?
MN3 O4 1.935(2) 2_567 ?
MN3 O5 1.937(3) . ?
MN3 O5 1.959(3) 2_567 ?
MN3 MN3 2.9276(11) 2_567 ?
MN3 MN2 2.9787(8) 2_567 ?
MN3 MN1 3.0553(8) 2_567 ?
V1 O8 1.615(3) . ?
V1 O6 1.718(3) . ?
V1 O7 1.728(3) . ?
V1 O9 1.825(3) . ?
V2 O11 1.618(3) . ?
V2 O10 1.702(3) . ?
V2 O9 1.761(3) . ?
V2 O12 1.798(3) . ?
V3 O14 1.631(3) . ?
V3 O13 1.686(3) . ?
V3 O15 1.767(3) . ?
V3 O12 1.802(3) . ?
V4 O17 1.624(3) . ?
V4 O18 1.719(3) . ?
V4 O16 1.724(3) . ?
V4 O15 1.831(3) . ?
O1 C1 1.249(5) . ?
O1 MN1 2.169(3) 2_567 ?
O2 C1 1.275(5) . ?
O3 MN2 1.952(2) 2_567 ?
O4 MN2 1.933(3) 2_567 ?
O4 MN3 1.935(2) 2_567 ?
O5 MN3 1.959(3) 2_567 ?
O16 MN3 1.904(3) 2_567 ?
C1 C2 1.502(5) . ?
C2 C7 1.388(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(7) . ?
C5 C8 1.507(6) . ?
C6 C7 1.368(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
MN4 O21 1.912(3) . ?
MN4 O22 1.918(2) . ?
MN4 O31 1.942(3) 2_566 ?
MN4 O28 1.949(3) 2_566 ?
MN4 O19 2.158(3) . ?
MN4 O23 2.259(3) . ?
MN4 MN5 2.8586(8) . ?
MN4 MN6 3.0342(8) . ?
MN4 MN6 3.0483(8) 2_566 ?
MN5 O36 1.916(3) . ?
MN5 O24 1.926(3) . ?
MN5 O21 1.936(3) . ?
MN5 O22 1.944(3) . ?
MN5 O23 2.108(3) 2_566 ?
MN5 O20 2.109(3) . ?
MN5 MN6 2.9609(8) 2_566 ?
MN5 MN6 2.9829(8) . ?
MN6 O25 1.917(3) . ?
MN6 O22 1.919(2) . ?
MN6 O34 1.925(3) 2_566 ?
MN6 O21 1.926(2) 2_566 ?
MN6 O23 1.958(3) . ?
MN6 O23 2.016(3) 2_566 ?
MN6 MN5 2.9609(8) 2_566 ?
MN6 MN6 2.9989(12) 2_566 ?
MN6 MN4 3.0483(8) 2_566 ?
V5 O26 1.624(3) . ?
V5 O24 1.716(3) . ?
V5 O25 1.721(3) . ?
V5 O27 1.836(3) . ?
V6 O29 1.619(3) . ?
V6 O28 1.696(3) . ?
V6 O27 1.765(3) . ?
V6 O30 1.788(3) . ?
V7 O32 1.623(3) . ?
V7 O31 1.696(3) . ?
V7 O33 1.768(3) . ?
V7 O30 1.804(3) . ?
V8 O35 1.622(3) . ?
V8 O34 1.715(3) . ?
V8 O36 1.723(3) . ?
V8 O33 1.835(3) . ?
O19 C9 1.260(5) . ?
O20 C9 1.270(5) . ?
O21 MN6 1.926(3) 2_566 ?
O23 MN6 2.016(3) 2_566 ?
O23 MN5 2.108(3) 2_566 ?
O28 MN4 1.949(3) 2_566 ?
O31 MN4 1.942(3) 2_566 ?
O34 MN6 1.925(3) 2_566 ?
C9 C10 1.494(6) . ?
C10 C15 1.393(6) . ?
C10 C11 1.399(6) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(6) . ?
C13 C16 1.514(7) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 C17 1.519(5) . ?
N1 C19 1.520(5) . ?
N1 C21 1.523(5) . ?
N1 C23 1.529(5) . ?
C17 C18 1.517(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.510(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.505(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2 C27 1.502(5) . ?
N2 C29 1.511(5) . ?
N2 C31 1.515(5) . ?
N2 C25 1.534(5) . ?
C25 C26 1.507(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.511(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N3 C37 1.507(6) . ?
N3 C39 1.516(5) . ?
N3 C33 1.523(6) . ?
N3 C35 1.528(6) . ?
C33 C34 1.505(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.506(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.516(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.508(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4 C45 1.513(5) . ?
N4 C43 1.519(5) . ?
N4 C41 1.520(5) . ?
N4 C47 1.521(5) . ?
C41 C42 1.513(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.527(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.528(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.516(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N5 C55 1.517(5) . ?
N5 C49 1.519(5) . ?
N5 C53 1.525(5) . ?
N5 C51 1.525(5) . ?
C49 C50 1.523(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.512(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.514(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.516(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N6 C59 1.513(6) . ?
N6 C63 1.514(6) . ?
N6 C61 1.522(6) . ?
N6 C57 1.526(6) . ?
C57 C58 1.502(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.525(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.522(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.519(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N7 1.446(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N7 O38 1.178(7) . ?
N7 O37 1.191(8) . ?
C66 N8 1.480(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N8 O39 1.219(5) . ?
N8 O40 1.229(5) . ?
C67 N9 1.461(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N9 O41 1.220(7) . ?
N9 O42 1.233(7) . ?
C68 N10 1.488(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N10 O43 1.199(6) . ?
N10 O44 1.240(7) . ?
C69 N11 1.459(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N11 O46 1.204(6) . ?
N11 O45 1.211(5) . ?

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
O3 MN1 O4 82.95(10) . . ?
O3 MN1 O13 172.75(11) . . ?
O4 MN1 O13 91.82(11) . . ?
O3 MN1 O10 94.05(11) . . ?
O4 MN1 O10 176.29(11) . . ?
O13 MN1 O10 90.98(11) . . ?
O3 MN1 O1 93.44(10) . 2_567 ?
O4 MN1 O1 90.95(10) . 2_567 ?
O13 MN1 O1 91.65(11) . 2_567 ?
O10 MN1 O1 91.40(10) . 2_567 ?
O3 MN1 O5 76.64(10) . . ?
O4 MN1 O5 77.28(10) . . ?
O13 MN1 O5 97.36(10) . . ?
O10 MN1 O5 99.95(10) . . ?
O1 MN1 O5 165.34(10) 2_567 . ?
O3 MN1 MN2 43.16(7) . 2_567 ?
O4 MN1 MN2 42.62(8) . 2_567 ?
O13 MN1 MN2 133.06(8) . 2_567 ?
O10 MN1 MN2 135.12(8) . 2_567 ?
O1 MN1 MN2 80.84(7) 2_567 2_567 ?
O5 MN1 MN2 84.56(7) . 2_567 ?
O3 MN1 MN3 37.44(7) . . ?
O4 MN1 MN3 81.13(7) . . ?
O13 MN1 MN3 136.84(8) . . ?
O10 MN1 MN3 95.16(8) . . ?
O1 MN1 MN3 130.71(8) 2_567 . ?
O5 MN1 MN3 39.50(7) . . ?
MN2 MN1 MN3 60.689(19) 2_567 . ?
O3 MN1 MN3 80.86(7) . 2_567 ?
O4 MN1 MN3 37.75(7) . 2_567 ?
O13 MN1 MN3 91.93(8) . 2_567 ?
O10 MN1 MN3 139.69(8) . 2_567 ?
O1 MN1 MN3 128.66(7) 2_567 2_567 ?
O5 MN1 MN3 39.85(6) . 2_567 ?
MN2 MN1 MN3 60.371(19) 2_567 2_567 ?
MN3 MN1 MN3 57.38(2) . 2_567 ?
O18 MN2 O6 93.71(12) . . ?
O18 MN2 O4 171.26(11) . 2_567 ?
O6 MN2 O4 91.75(11) . 2_567 ?
O18 MN2 O3 92.24(11) . 2_567 ?
O6 MN2 O3 171.22(11) . 2_567 ?
O4 MN2 O3 81.60(10) 2_567 2_567 ?
O18 MN2 O2 91.12(11) . . ?
O6 MN2 O2 94.26(11) . . ?
O4 MN2 O2 95.28(10) 2_567 . ?
O3 MN2 O2 92.07(10) 2_567 . ?
O18 MN2 O5 92.86(11) . . ?
O6 MN2 O5 93.39(10) . . ?
O4 MN2 O5 80.00(10) 2_567 . ?
O3 MN2 O5 79.87(10) 2_567 . ?
O2 MN2 O5 171.14(10) . . ?
O18 MN2 MN1 133.24(8) . 2_567 ?
O6 MN2 MN1 132.91(8) . 2_567 ?
O4 MN2 MN1 42.30(7) 2_567 2_567 ?
O3 MN2 MN1 42.07(7) 2_567 2_567 ?
O2 MN2 MN1 83.06(8) . 2_567 ?
O5 MN2 MN1 88.45(7) . 2_567 ?
O18 MN2 MN3 133.45(8) . . ?
O6 MN2 MN3 88.67(8) . . ?
O4 MN2 MN3 39.83(7) 2_567 . ?
O3 MN2 MN3 82.55(8) 2_567 . ?
O2 MN2 MN3 135.11(8) . . ?
O5 MN2 MN3 40.62(7) . . ?
MN1 MN2 MN3 63.355(19) 2_567 . ?
O18 MN2 MN3 88.59(8) . 2_567 ?
O6 MN2 MN3 134.45(8) . 2_567 ?
O4 MN2 MN3 82.72(7) 2_567 2_567 ?
O3 MN2 MN3 39.25(7) 2_567 2_567 ?
O2 MN2 MN3 131.21(8) . 2_567 ?
O5 MN2 MN3 41.09(7) . 2_567 ?
MN1 MN2 MN3 62.977(19) 2_567 2_567 ?
MN3 MN2 MN3 58.95(2) . 2_567 ?
O16 MN3 O7 91.62(11) 2_567 . ?
O16 MN3 O3 90.15(11) 2_567 . ?
O7 MN3 O3 97.44(11) . . ?
O16 MN3 O4 97.96(11) 2_567 2_567 ?
O7 MN3 O4 90.65(11) . 2_567 ?
O3 MN3 O4 168.39(10) . 2_567 ?
O16 MN3 O5 173.96(11) 2_567 . ?
O7 MN3 O5 92.96(11) . . ?
O3 MN3 O5 85.36(11) . . ?
O4 MN3 O5 85.92(11) 2_567 . ?
O16 MN3 O5 93.10(11) 2_567 2_567 ?
O7 MN3 O5 174.11(12) . 2_567 ?
O3 MN3 O5 86.08(11) . 2_567 ?
O4 MN3 O5 85.21(11) 2_567 2_567 ?
O5 MN3 O5 82.57(11) . 2_567 ?
O16 MN3 MN3 133.96(8) 2_567 2_567 ?
O7 MN3 MN3 134.42(9) . 2_567 ?
O3 MN3 MN3 84.31(8) . 2_567 ?
O4 MN3 MN3 84.09(8) 2_567 2_567 ?
O5 MN3 MN3 41.58(8) . 2_567 ?
O5 MN3 MN3 41.00(8) 2_567 2_567 ?
O16 MN3 MN2 137.64(8) 2_567 . ?
O7 MN3 MN2 87.22(8) . . ?
O3 MN3 MN2 132.01(8) . . ?
O4 MN3 MN2 39.77(7) 2_567 . ?
O5 MN3 MN2 46.65(8) . . ?
O5 MN3 MN2 86.92(8) 2_567 . ?
MN3 MN3 MN2 60.65(2) 2_567 . ?
O16 MN3 MN2 86.86(8) 2_567 2_567 ?
O7 MN3 MN2 137.42(8) . 2_567 ?
O3 MN3 MN2 40.08(7) . 2_567 ?
O4 MN3 MN2 131.72(8) 2_567 2_567 ?
O5 MN3 MN2 87.11(8) . 2_567 ?
O5 MN3 MN2 46.52(8) 2_567 2_567 ?
MN3 MN3 MN2 60.40(2) 2_567 2_567 ?
MN2 MN3 MN2 121.05(2) . 2_567 ?
O16 MN3 MN1 127.40(8) 2_567 . ?
O7 MN3 MN1 93.15(8) . . ?
O3 MN3 MN1 37.31(7) . . ?
O4 MN3 MN1 134.28(8) 2_567 . ?
O5 MN3 MN1 48.40(8) . . ?
O5 MN3 MN1 86.78(8) 2_567 . ?
MN3 MN3 MN1 61.52(2) 2_567 . ?
MN2 MN3 MN1 94.93(2) . . ?
MN2 MN3 MN1 56.332(18) 2_567 . ?
O16 MN3 MN1 93.45(8) 2_567 2_567 ?
O7 MN3 MN1 128.02(8) . 2_567 ?
O3 MN3 MN1 134.20(8) . 2_567 ?
O4 MN3 MN1 37.43(7) 2_567 2_567 ?
O5 MN3 MN1 86.81(8) . 2_567 ?
O5 MN3 MN1 48.15(8) 2_567 2_567 ?
MN3 MN3 MN1 61.10(2) 2_567 2_567 ?
MN2 MN3 MN1 56.273(18) . 2_567 ?
MN2 MN3 MN1 94.52(2) 2_567 2_567 ?
MN1 MN3 MN1 122.62(2) . 2_567 ?
O8 V1 O6 108.75(14) . . ?
O8 V1 O7 109.31(16) . . ?
O6 V1 O7 110.65(13) . . ?
O8 V1 O9 106.62(14) . . ?
O6 V1 O9 110.84(13) . . ?
O7 V1 O9 110.55(13) . . ?
O11 V2 O10 109.98(14) . . ?
O11 V2 O9 109.87(14) . . ?
O10 V2 O9 110.75(13) . . ?
O11 V2 O12 108.77(14) . . ?
O10 V2 O12 108.68(13) . . ?
O9 V2 O12 108.75(14) . . ?
O14 V3 O13 108.08(14) . . ?
O14 V3 O15 109.62(14) . . ?
O13 V3 O15 112.01(13) . . ?
O14 V3 O12 109.17(14) . . ?
O13 V3 O12 106.90(13) . . ?
O15 V3 O12 110.95(13) . . ?
O17 V4 O18 108.26(15) . . ?
O17 V4 O16 108.99(14) . . ?
O18 V4 O16 110.44(13) . . ?
O17 V4 O15 108.41(14) . . ?
O18 V4 O15 111.20(13) . . ?
O16 V4 O15 109.49(12) . . ?
C1 O1 MN1 125.4(2) . 2_567 ?
C1 O2 MN2 123.9(3) . . ?
MN1 O3 MN3 105.25(12) . . ?
MN1 O3 MN2 94.76(11) . 2_567 ?
MN3 O3 MN2 100.68(11) . 2_567 ?
MN1 O4 MN2 95.09(11) . 2_567 ?
MN1 O4 MN3 104.82(12) . 2_567 ?
MN2 O4 MN3 100.40(11) 2_567 2_567 ?
MN3 O5 MN3 97.42(11) . 2_567 ?
MN3 O5 MN2 92.73(11) . . ?
MN3 O5 MN2 92.40(10) 2_567 . ?
MN3 O5 MN1 92.10(10) . . ?
MN3 O5 MN1 92.00(10) 2_567 . ?
MN2 O5 MN1 173.01(13) . . ?
V1 O6 MN2 123.58(15) . . ?
V1 O7 MN3 125.06(15) . . ?
V2 O9 V1 136.82(16) . . ?
V2 O10 MN1 130.84(15) . . ?
V2 O12 V3 126.26(16) . . ?
V3 O13 MN1 134.40(15) . . ?
V3 O15 V4 133.29(15) . . ?
V4 O16 MN3 126.63(14) . 2_567 ?
V4 O18 MN2 124.78(15) . . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 115.9(3) . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.9(4) . . ?
C4 C5 C8 121.7(5) . . ?
C6 C5 C8 120.4(5) . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O21 MN4 O22 82.61(11) . . ?
O21 MN4 O31 176.35(11) . 2_566 ?
O22 MN4 O31 94.78(11) . 2_566 ?
O21 MN4 O28 92.32(11) . 2_566 ?
O22 MN4 O28 173.40(11) . 2_566 ?
O31 MN4 O28 90.09(11) 2_566 2_566 ?
O21 MN4 O19 91.20(11) . . ?
O22 MN4 O19 90.90(10) . . ?
O31 MN4 O19 91.40(11) 2_566 . ?
O28 MN4 O19 93.43(11) 2_566 . ?
O21 MN4 O23 78.55(10) . . ?
O22 MN4 O23 77.53(10) . . ?
O31 MN4 O23 98.43(11) 2_566 . ?
O28 MN4 O23 97.38(10) 2_566 . ?
O19 MN4 O23 165.34(10) . . ?
O21 MN4 MN5 42.35(7) . . ?
O22 MN4 MN5 42.60(8) . . ?
O31 MN4 MN5 135.78(8) 2_566 . ?
O28 MN4 MN5 133.47(8) 2_566 . ?
O19 MN4 MN5 80.47(7) . . ?
O23 MN4 MN5 84.91(7) . . ?
O21 MN4 MN6 82.17(7) . . ?
O22 MN4 MN6 37.74(7) . . ?
O31 MN4 MN6 94.20(8) 2_566 . ?
O28 MN4 MN6 137.51(8) 2_566 . ?
O19 MN4 MN6 128.60(7) . . ?
O23 MN4 MN6 40.17(7) . . ?
MN5 MN4 MN6 60.735(19) . . ?
O21 MN4 MN6 37.57(7) . 2_566 ?
O22 MN4 MN6 81.63(7) . 2_566 ?
O31 MN4 MN6 139.63(8) 2_566 2_566 ?
O28 MN4 MN6 91.78(8) 2_566 2_566 ?
O19 MN4 MN6 128.68(8) . 2_566 ?
O23 MN4 MN6 41.39(7) . 2_566 ?
MN5 MN4 MN6 60.065(19) . 2_566 ?
MN6 MN4 MN6 59.08(2) . 2_566 ?
O36 MN5 O24 94.77(11) . . ?
O36 MN5 O21 91.52(11) . . ?
O24 MN5 O21 171.42(11) . . ?
O36 MN5 O22 171.23(11) . . ?
O24 MN5 O22 91.89(11) . . ?
O21 MN5 O22 81.30(10) . . ?
O36 MN5 O23 92.87(11) . 2_566 ?
O24 MN5 O23 93.27(11) . 2_566 ?
O21 MN5 O23 80.57(10) . 2_566 ?
O22 MN5 O23 81.05(11) . 2_566 ?
O36 MN5 O20 92.63(11) . . ?
O24 MN5 O20 92.50(11) . . ?
O21 MN5 O20 93.04(10) . . ?
O22 MN5 O20 92.77(10) . . ?
O23 MN5 O20 171.67(11) 2_566 . ?
O36 MN5 MN4 132.23(8) . . ?
O24 MN5 MN4 132.85(9) . . ?
O21 MN5 MN4 41.69(7) . . ?
O22 MN5 MN4 41.89(7) . . ?
O23 MN5 MN4 88.52(8) 2_566 . ?
O20 MN5 MN4 83.16(8) . . ?
O36 MN5 MN6 87.64(8) . 2_566 ?
O24 MN5 MN6 134.55(9) . 2_566 ?
O21 MN5 MN6 39.81(7) . 2_566 ?
O22 MN5 MN6 83.62(7) . 2_566 ?
O23 MN5 MN6 41.31(7) 2_566 2_566 ?
O20 MN5 MN6 132.79(8) . 2_566 ?
MN4 MN5 MN6 63.15(2) . 2_566 ?
O36 MN5 MN6 135.31(8) . . ?
O24 MN5 MN6 88.21(8) . . ?
O21 MN5 MN6 83.21(8) . . ?
O22 MN5 MN6 39.14(7) . . ?
O23 MN5 MN6 42.45(8) 2_566 . ?
O20 MN5 MN6 131.86(8) . . ?
MN4 MN5 MN6 62.545(19) . . ?
MN6 MN5 MN6 60.60(2) 2_566 . ?
O25 MN6 O22 90.29(11) . . ?
O25 MN6 O34 90.50(12) . 2_566 ?
O22 MN6 O34 100.37(11) . 2_566 ?
O25 MN6 O21 98.82(11) . 2_566 ?
O22 MN6 O21 165.87(11) . 2_566 ?
O34 MN6 O21 90.39(11) 2_566 2_566 ?
O25 MN6 O23 174.10(12) . . ?
O22 MN6 O23 85.35(11) . . ?
O34 MN6 O23 94.19(12) 2_566 . ?
O21 MN6 O23 84.75(11) 2_566 . ?
O25 MN6 O23 93.60(11) . 2_566 ?
O22 MN6 O23 84.07(11) . 2_566 ?
O34 MN6 O23 173.95(11) 2_566 2_566 ?
O21 MN6 O23 84.60(11) 2_566 2_566 ?
O23 MN6 O23 82.01(12) . 2_566 ?
O25 MN6 MN5 138.76(9) . 2_566 ?
O22 MN6 MN5 130.59(8) . 2_566 ?
O34 MN6 MN5 87.36(8) 2_566 2_566 ?
O21 MN6 MN5 40.07(7) 2_566 2_566 ?
O23 MN6 MN5 45.28(8) . 2_566 ?
O23 MN6 MN5 86.62(8) 2_566 2_566 ?
O25 MN6 MN5 87.08(9) . . ?
O22 MN6 MN5 39.75(8) . . ?
O34 MN6 MN5 139.96(9) 2_566 . ?
O21 MN6 MN5 129.48(8) 2_566 . ?
O23 MN6 MN5 87.02(8) . . ?
O23 MN6 MN5 44.89(8) 2_566 . ?
MN5 MN6 MN5 119.40(2) 2_566 . ?
O25 MN6 MN6 133.76(9) . 2_566 ?
O22 MN6 MN6 82.97(8) . 2_566 ?
O34 MN6 MN6 135.73(9) 2_566 2_566 ?
O21 MN6 MN6 82.93(8) 2_566 2_566 ?
O23 MN6 MN6 41.73(8) . 2_566 ?
O23 MN6 MN6 40.29(7) 2_566 2_566 ?
MN5 MN6 MN6 60.06(2) 2_566 2_566 ?
MN5 MN6 MN6 59.34(2) . 2_566 ?
O25 MN6 MN4 127.90(9) . . ?
O22 MN6 MN4 37.71(7) . . ?
O34 MN6 MN4 95.53(9) 2_566 . ?
O21 MN6 MN4 132.70(8) 2_566 . ?
O23 MN6 MN4 48.07(8) . . ?
O23 MN6 MN4 85.46(8) 2_566 . ?
MN5 MN6 MN4 93.27(2) 2_566 . ?
MN5 MN6 MN4 56.720(18) . . ?
MN6 MN6 MN4 60.69(2) 2_566 . ?
O25 MN6 MN4 93.96(9) . 2_566 ?
O22 MN6 MN4 131.84(8) . 2_566 ?
O34 MN6 MN4 127.49(9) 2_566 2_566 ?
O21 MN6 MN4 37.24(7) 2_566 2_566 ?
O23 MN6 MN4 86.03(8) . 2_566 ?
O23 MN6 MN4 47.80(8) 2_566 2_566 ?
MN5 MN6 MN4 56.788(18) 2_566 2_566 ?
MN5 MN6 MN4 92.55(2) . 2_566 ?
MN6 MN6 MN4 60.22(2) 2_566 2_566 ?
MN4 MN6 MN4 120.92(2) . 2_566 ?
O26 V5 O24 109.21(15) . . ?
O26 V5 O25 109.24(15) . . ?
O24 V5 O25 110.57(13) . . ?
O26 V5 O27 107.34(13) . . ?
O24 V5 O27 111.66(13) . . ?
O25 V5 O27 108.74(13) . . ?
O29 V6 O28 108.34(14) . . ?
O29 V6 O27 110.06(14) . . ?
O28 V6 O27 112.44(13) . . ?
O29 V6 O30 109.10(14) . . ?
O28 V6 O30 107.59(12) . . ?
O27 V6 O30 109.23(14) . . ?
O32 V7 O31 108.71(14) . . ?
O32 V7 O33 109.51(13) . . ?
O31 V7 O33 111.88(12) . . ?
O32 V7 O30 107.90(13) . . ?
O31 V7 O30 109.04(12) . . ?
O33 V7 O30 109.71(13) . . ?
O35 V8 O34 111.00(16) . . ?
O35 V8 O36 108.79(14) . . ?
O34 V8 O36 108.72(13) . . ?
O35 V8 O33 106.78(14) . . ?
O34 V8 O33 110.48(13) . . ?
O36 V8 O33 111.06(12) . . ?
C9 O19 MN4 125.8(2) . . ?
C9 O20 MN5 124.7(3) . . ?
MN4 O21 MN6 105.19(12) . 2_566 ?
MN4 O21 MN5 95.96(11) . . ?
MN6 O21 MN5 100.12(11) 2_566 . ?
MN4 O22 MN6 104.55(11) . . ?
MN4 O22 MN5 95.51(11) . . ?
MN6 O22 MN5 101.11(11) . . ?
MN6 O23 MN6 97.98(12) . 2_566 ?
MN6 O23 MN5 93.40(11) . 2_566 ?
MN6 O23 MN5 92.65(11) 2_566 2_566 ?
MN6 O23 MN4 91.76(11) . . ?
MN6 O23 MN4 90.81(11) 2_566 . ?
MN5 O23 MN4 173.33(14) 2_566 . ?
V5 O24 MN5 125.45(15) . . ?
V5 O25 MN6 126.66(16) . . ?
V6 O27 V5 131.58(15) . . ?
V6 O28 MN4 134.55(15) . 2_566 ?
V6 O30 V7 127.14(15) . . ?
V7 O31 MN4 131.86(15) . 2_566 ?
V7 O33 V8 134.40(16) . . ?
V8 O34 MN6 126.09(16) . 2_566 ?
V8 O36 MN5 126.34(14) . . ?
O19 C9 O20 125.6(4) . . ?
O19 C9 C10 117.5(3) . . ?
O20 C9 C10 116.9(3) . . ?
C15 C10 C11 118.1(4) . . ?
C15 C10 C9 120.3(4) . . ?
C11 C10 C9 121.5(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 C16 120.5(4) . . ?
C14 C13 C16 121.1(5) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N1 C19 112.1(3) . . ?
C17 N1 C21 105.6(3) . . ?
C19 N1 C21 111.5(3) . . ?
C17 N1 C23 110.4(3) . . ?
C19 N1 C23 105.3(3) . . ?
C21 N1 C23 112.0(3) . . ?
C18 C17 N1 115.1(4) . . ?
C18 C17 H17A 108.5 . . ?
N1 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
N1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 114.8(3) . . ?
C20 C19 H19A 108.6 . . ?
N1 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 115.1(3) . . ?
C22 C21 H21A 108.5 . . ?
N1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
N1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 114.8(3) . . ?
C24 C23 H23A 108.6 . . ?
N1 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N1 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 N2 C29 112.6(3) . . ?
C27 N2 C31 105.7(3) . . ?
C29 N2 C31 111.5(3) . . ?
C27 N2 C25 111.5(3) . . ?
C29 N2 C25 104.3(3) . . ?
C31 N2 C25 111.4(3) . . ?
C26 C25 N2 114.7(3) . . ?
C26 C25 H25A 108.6 . . ?
N2 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
N2 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 115.2(4) . . ?
N2 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N2 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 115.2(4) . . ?
C30 C29 H29A 108.5 . . ?
N2 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
N2 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N2 117.1(4) . . ?
C32 C31 H31A 108.0 . . ?
N2 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
N2 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 N3 C39 111.3(4) . . ?
C37 N3 C33 106.1(3) . . ?
C39 N3 C33 111.9(4) . . ?
C37 N3 C35 111.4(3) . . ?
C39 N3 C35 105.6(3) . . ?
C33 N3 C35 110.7(4) . . ?
C34 C33 N3 116.5(4) . . ?
C34 C33 H33A 108.2 . . ?
N3 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N3 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N3 115.0(4) . . ?
C36 C35 H35A 108.5 . . ?
N3 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
N3 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 115.0(4) . . ?
N3 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
N3 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N3 115.2(4) . . ?
C40 C39 H39A 108.5 . . ?
N3 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
N3 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 N4 C43 108.9(3) . . ?
C45 N4 C41 109.4(3) . . ?
C43 N4 C41 110.7(3) . . ?
C45 N4 C47 110.9(3) . . ?
C43 N4 C47 108.0(3) . . ?
C41 N4 C47 108.9(3) . . ?
C42 C41 N4 115.0(3) . . ?
C42 C41 H41A 108.5 . . ?
N4 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
N4 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 114.0(3) . . ?
N4 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
N4 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C46 114.9(4) . . ?
N4 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
N4 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 115.5(4) . . ?
C48 C47 H47A 108.4 . . ?
N4 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
N4 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C55 N5 C49 111.8(3) . . ?
C55 N5 C53 111.5(3) . . ?
C49 N5 C53 105.3(3) . . ?
C55 N5 C51 105.9(3) . . ?
C49 N5 C51 111.1(3) . . ?
C53 N5 C51 111.5(3) . . ?
N5 C49 C50 116.0(3) . . ?
N5 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
N5 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
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 . . ?
C52 C51 N5 116.0(3) . . ?
C52 C51 H51A 108.3 . . ?
N5 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
N5 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N5 114.6(3) . . ?
C54 C53 H53A 108.6 . . ?
N5 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
N5 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
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 . . ?
C56 C55 N5 115.3(3) . . ?
C56 C55 H55A 108.5 . . ?
N5 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
N5 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 N6 C63 107.0(3) . . ?
C59 N6 C61 111.1(4) . . ?
C63 N6 C61 110.2(4) . . ?
C59 N6 C57 110.7(4) . . ?
C63 N6 C57 110.8(3) . . ?
C61 N6 C57 107.1(3) . . ?
C58 C57 N6 115.0(4) . . ?
C58 C57 H57A 108.5 . . ?
N6 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N6 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 C60 114.5(4) . . ?
N6 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
N6 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 113.6(4) . . ?
C62 C61 H61A 108.8 . . ?
N6 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
N6 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C64 115.5(4) . . ?
N6 C63 H63A 108.4 . . ?
C64 C63 H63A 108.4 . . ?
N6 C63 H63B 108.4 . . ?
C64 C63 H63B 108.4 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O38 N7 O37 122.7(7) . . ?
O38 N7 C65 117.5(6) . . ?
O37 N7 C65 119.7(6) . . ?
N8 C66 H66A 109.5 . . ?
N8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O39 N8 O40 123.1(5) . . ?
O39 N8 C66 118.1(4) . . ?
O40 N8 C66 118.7(4) . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O41 N9 O42 124.9(5) . . ?
O41 N9 C67 117.5(5) . . ?
O42 N9 C67 117.6(5) . . ?
N10 C68 H68A 109.5 . . ?
N10 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N10 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O43 N10 O44 122.1(6) . . ?
O43 N10 C68 119.8(6) . . ?
O44 N10 C68 118.1(5) . . ?
N11 C69 H69A 109.5 . . ?
N11 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N11 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O46 N11 O45 122.0(5) . . ?
O46 N11 C69 118.7(4) . . ?
O45 N11 C69 119.1(4) . . ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1(PhCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902261'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H154 Mn6 N14 O52 V8'
_chemical_formula_weight         2761.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1262(4)
_cell_length_b                   16.2033(4)
_cell_length_c                   24.7209(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.9680(10)
_cell_angle_gamma                90
_cell_volume                     5967.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      72.61

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             2844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    10.732
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49265
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.031
_diffrn_reflns_theta_max         72.621
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11715
_reflns_number_gt                9375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLE (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1352P)²+20.2083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11715
_refine_ls_number_parameters     1085
_refine_ls_number_restraints     1442
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.2037
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.54067(5) 0.34821(5) 0.52340(3) 0.0266(2) Uani 1 1 d . . . . .
MN2 Mn 0.34819(5) 0.52096(5) 0.42763(3) 0.02408(19) Uani 1 1 d . . . . .
MN3 Mn 0.44824(5) 0.50200(4) 0.54480(3) 0.0240(2) Uani 1 1 d . . . . .
V1 V 0.53020(6) 0.32078(5) 0.39360(4) 0.0280(2) Uani 1 1 d . . . . .
V2 V 0.31923(6) 0.36256(5) 0.33971(4) 0.0305(2) Uani 1 1 d . . . . .
V3 V 0.20674(6) 0.36664(6) 0.43863(4) 0.0328(2) Uani 1 1 d . . . . .
V4 V 0.34526(6) 0.33005(6) 0.55578(4) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.6400(3) 0.2736(2) 0.57003(19) 0.0430(10) Uani 1 1 d . . . . .
O2 O 0.7277(3) 0.3742(2) 0.61249(17) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.4591(2) 0.5713(2) 0.41929(14) 0.0261(7) Uani 1 1 d . . . . .
O4 O 0.3714(2) 0.5762(2) 0.49691(14) 0.0257(7) Uani 1 1 d . . . . .
O5 O 0.4521(2) 0.4375(2) 0.48024(14) 0.0267(7) Uani 1 1 d . . . . .
O6 O 0.5398(2) 0.2825(2) 0.45873(16) 0.0312(8) Uani 1 1 d . . . . .
O7 O 0.5530(2) 0.4249(2) 0.39506(15) 0.0295(8) Uani 1 1 d . . . . .
O8 O 0.6014(3) 0.2732(2) 0.36218(17) 0.0367(9) Uani 1 1 d . . . . .
O9 O 0.4186(3) 0.3025(2) 0.35427(16) 0.0341(8) Uani 1 1 d . . . . .
O10 O 0.3383(2) 0.4627(2) 0.35818(15) 0.0296(8) Uani 1 1 d . . . . .
O11 O 0.2788(3) 0.3584(3) 0.27520(18) 0.0470(11) Uani 1 1 d . . . . .
O12 O 0.2373(3) 0.3225(2) 0.37739(19) 0.0415(10) Uani 1 1 d . . . . .
O13 O 0.2409(2) 0.4669(2) 0.44259(16) 0.0324(8) Uani 1 1 d . . . . .
O14 O 0.0987(3) 0.3629(3) 0.4339(2) 0.0444(10) Uani 1 1 d . . . . .
O15 O 0.2574(3) 0.3098(2) 0.49663(19) 0.0411(10) Uani 1 1 d . . . . .
O16 O 0.3566(3) 0.4350(3) 0.56671(18) 0.0426(10) Uani 1 1 d . . . . .
O17 O 0.4451(2) 0.2879(2) 0.54608(16) 0.0327(8) Uani 1 1 d . . . . .
O18 O 0.3145(3) 0.2882(4) 0.6085(2) 0.0643(15) Uani 1 1 d . . . . .
C1 C 0.7068(4) 0.2994(4) 0.6036(3) 0.0402(13) Uani 1 1 d . . . . .
C2 C 0.7734(19) 0.2376(14) 0.6374(16) 0.038(4) Uani 0.511(4) 1 d D U P A 1
C3 C 0.7662(12) 0.1531(15) 0.6267(11) 0.047(4) Uani 0.511(4) 1 d D U P A 1
H3 H 0.725167 0.133878 0.595745 0.057 Uiso 0.511(4) 1 calc R U P A 1
C4 C 0.8182(11) 0.0967(12) 0.6605(10) 0.052(4) Uani 0.511(4) 1 d D U P A 1
H4 H 0.810124 0.039274 0.653418 0.063 Uiso 0.511(4) 1 calc R U P A 1
C5 C 0.8782(13) 0.1216(12) 0.7020(9) 0.050(4) Uani 0.511(4) 1 d D U P A 1
H5 H 0.913333 0.082126 0.724726 0.061 Uiso 0.511(4) 1 calc R U P A 1
C6 C 0.8909(18) 0.2062(13) 0.7131(12) 0.054(4) Uani 0.511(4) 1 d D U P A 1
H6 H 0.934661 0.224424 0.743042 0.064 Uiso 0.511(4) 1 calc R U P A 1
C7 C 0.838(2) 0.2628(13) 0.6795(16) 0.044(4) Uani 0.511(4) 1 d D U P A 1
H7 H 0.847884 0.320179 0.685978 0.052 Uiso 0.511(4) 1 calc R U P A 1
C2B C 0.757(2) 0.2322(16) 0.6348(18) 0.046(5) Uani 0.489(4) 1 d D U P A 2
C3B C 0.7373(15) 0.1497(15) 0.6211(12) 0.052(4) Uani 0.489(4) 1 d D U P A 2
H3B H 0.690116 0.136507 0.591711 0.063 Uiso 0.489(4) 1 calc R U P A 2
C4B C 0.7867(15) 0.0872(13) 0.6502(10) 0.059(4) Uani 0.489(4) 1 d D U P A 2
H4B H 0.772487 0.031339 0.640790 0.071 Uiso 0.489(4) 1 calc R U P A 2
C5B C 0.8528(15) 0.1036(13) 0.6905(11) 0.056(5) Uani 0.489(4) 1 d D U P A 2
H5B H 0.886514 0.059567 0.709209 0.067 Uiso 0.489(4) 1 calc R U P A 2
C6B C 0.8743(19) 0.1845(14) 0.7063(13) 0.052(4) Uani 0.489(4) 1 d D U P A 2
H6B H 0.921917 0.196069 0.735768 0.063 Uiso 0.489(4) 1 calc R U P A 2
C7B C 0.824(2) 0.2483(14) 0.6778(17) 0.047(5) Uani 0.489(4) 1 d D U P A 2
H7B H 0.837488 0.303912 0.688522 0.056 Uiso 0.489(4) 1 calc R U P A 2
N1 N 0.4679(11) 0.6228(10) 0.2612(7) 0.0392(16) Uani 0.511(4) 1 d D U P A 1
C8 C 0.4450(12) 0.6843(11) 0.3031(7) 0.041(3) Uani 0.511(4) 1 d D U P A 1
H8A H 0.499647 0.695292 0.330452 0.049 Uiso 0.511(4) 1 calc R U P A 1
H8B H 0.399895 0.659235 0.322678 0.049 Uiso 0.511(4) 1 calc R U P A 1
C9 C 0.4084(12) 0.7661(11) 0.2782(10) 0.048(4) Uani 0.511(4) 1 d D U P A 1
H9A H 0.395168 0.802562 0.307450 0.072 Uiso 0.511(4) 1 calc R U P A 1
H9B H 0.453174 0.792259 0.259527 0.072 Uiso 0.511(4) 1 calc R U P A 1
H9C H 0.353295 0.756156 0.251743 0.072 Uiso 0.511(4) 1 calc R U P A 1
C10 C 0.3871(14) 0.6047(17) 0.2168(8) 0.040(2) Uani 0.511(4) 1 d D U P A 1
H10A H 0.372999 0.654885 0.194061 0.048 Uiso 0.511(4) 1 calc R U P A 1
H10B H 0.403520 0.560638 0.192651 0.048 Uiso 0.511(4) 1 calc R U P A 1
C11 C 0.3034(14) 0.578(2) 0.2382(11) 0.042(4) Uani 0.511(4) 1 d D U P A 1
H11A H 0.254853 0.568026 0.207255 0.063 Uiso 0.511(4) 1 calc R U P A 1
H11B H 0.315987 0.527801 0.259972 0.063 Uiso 0.511(4) 1 calc R U P A 1
H11C H 0.285411 0.622215 0.261384 0.063 Uiso 0.511(4) 1 calc R U P A 1
C12 C 0.500(2) 0.5459(11) 0.2946(10) 0.042(2) Uani 0.511(4) 1 d D U P A 1
H12A H 0.561311 0.556307 0.315237 0.050 Uiso 0.511(4) 1 calc R U P A 1
H12B H 0.460260 0.535991 0.321707 0.050 Uiso 0.511(4) 1 calc R U P A 1
C13 C 0.502(2) 0.4687(13) 0.2601(15) 0.046(5) Uani 0.511(4) 1 d D U P A 1
H13A H 0.523594 0.422001 0.284105 0.068 Uiso 0.511(4) 1 calc R U P A 1
H13B H 0.441804 0.456898 0.240257 0.068 Uiso 0.511(4) 1 calc R U P A 1
H13C H 0.542976 0.477238 0.233779 0.068 Uiso 0.511(4) 1 calc R U P A 1
C14 C 0.5402(12) 0.6570(13) 0.2309(7) 0.043(3) Uani 0.511(4) 1 d D U P A 1
H14A H 0.551023 0.616103 0.203051 0.051 Uiso 0.511(4) 1 calc R U P A 1
H14B H 0.516532 0.707645 0.211070 0.051 Uiso 0.511(4) 1 calc R U P A 1
C15 C 0.6295(13) 0.6777(13) 0.2666(9) 0.054(4) Uani 0.511(4) 1 d D U P A 1
H15A H 0.670891 0.699018 0.243582 0.082 Uiso 0.511(4) 1 calc R U P A 1
H15B H 0.620301 0.719571 0.293719 0.082 Uiso 0.511(4) 1 calc R U P A 1
H15C H 0.654884 0.627784 0.285679 0.082 Uiso 0.511(4) 1 calc R U P A 1
N1B N 0.4738(12) 0.6201(10) 0.2605(7) 0.0391(17) Uani 0.489(4) 1 d D U P A 2
C8B C 0.4700(13) 0.6854(12) 0.3042(7) 0.042(3) Uani 0.489(4) 1 d D U P A 2
H8B1 H 0.529301 0.688503 0.328372 0.051 Uiso 0.489(4) 1 calc R U P A 2
H8B2 H 0.425526 0.668229 0.327039 0.051 Uiso 0.489(4) 1 calc R U P A 2
C9B C 0.4449(15) 0.7711(12) 0.2810(10) 0.055(4) Uani 0.489(4) 1 d D U P A 2
H9B1 H 0.443721 0.809886 0.311267 0.082 Uiso 0.489(4) 1 calc R U P A 2
H9B2 H 0.489385 0.789350 0.259074 0.082 Uiso 0.489(4) 1 calc R U P A 2
H9B3 H 0.385489 0.769053 0.257740 0.082 Uiso 0.489(4) 1 calc R U P A 2
C10B C 0.3845(14) 0.6123(18) 0.2214(8) 0.041(3) Uani 0.489(4) 1 d D U P A 2
H10C H 0.371534 0.665323 0.201706 0.049 Uiso 0.489(4) 1 calc R U P A 2
H10D H 0.390547 0.569503 0.193737 0.049 Uiso 0.489(4) 1 calc R U P A 2
C11B C 0.3055(15) 0.590(2) 0.2488(12) 0.044(5) Uani 0.489(4) 1 d D U P A 2
H11D H 0.250988 0.586625 0.220949 0.066 Uiso 0.489(4) 1 calc R U P A 2
H11E H 0.316646 0.537205 0.267600 0.066 Uiso 0.489(4) 1 calc R U P A 2
H11F H 0.297598 0.633200 0.275583 0.066 Uiso 0.489(4) 1 calc R U P A 2
C12B C 0.499(2) 0.5406(12) 0.2927(10) 0.042(2) Uani 0.489(4) 1 d D U P A 2
H12C H 0.551904 0.551593 0.321466 0.050 Uiso 0.489(4) 1 calc R U P A 2
H12D H 0.448718 0.524669 0.311420 0.050 Uiso 0.489(4) 1 calc R U P A 2
C13B C 0.520(2) 0.4689(13) 0.2579(15) 0.046(5) Uani 0.489(4) 1 d D U P A 2
H13D H 0.535759 0.420309 0.281219 0.069 Uiso 0.489(4) 1 calc R U P A 2
H13E H 0.467734 0.456427 0.229858 0.069 Uiso 0.489(4) 1 calc R U P A 2
H13F H 0.571064 0.483388 0.239918 0.069 Uiso 0.489(4) 1 calc R U P A 2
C14B C 0.5428(13) 0.6423(13) 0.2242(7) 0.041(3) Uani 0.489(4) 1 d D U P A 2
H14C H 0.542106 0.598442 0.196297 0.050 Uiso 0.489(4) 1 calc R U P A 2
H14D H 0.523443 0.694152 0.204512 0.050 Uiso 0.489(4) 1 calc R U P A 2
C15B C 0.6387(13) 0.6534(12) 0.2536(9) 0.050(4) Uani 0.489(4) 1 d D U P A 2
H15D H 0.677138 0.667331 0.226846 0.075 Uiso 0.489(4) 1 calc R U P A 2
H15E H 0.641164 0.697930 0.280642 0.075 Uiso 0.489(4) 1 calc R U P A 2
H15F H 0.659883 0.601934 0.272402 0.075 Uiso 0.489(4) 1 calc R U P A 2
N2 N 0.1130(8) 0.3616(9) 0.1020(6) 0.040(2) Uani 0.511(4) 1 d . U P A 1
C16 C 0.0149(10) 0.3825(9) 0.1051(7) 0.044(3) Uani 0.511(4) 1 d . U P A 1
H16A H 0.006116 0.377718 0.143729 0.053 Uiso 0.511(4) 1 calc R U P A 1
H16B H -0.024677 0.341479 0.083251 0.053 Uiso 0.511(4) 1 calc R U P A 1
C17 C -0.0138(9) 0.4704(8) 0.0837(6) 0.040(3) Uani 0.511(4) 1 d . U P A 1
H17A H -0.076755 0.479747 0.086840 0.061 Uiso 0.511(4) 1 calc R U P A 1
H17B H 0.024012 0.511579 0.105741 0.061 Uiso 0.511(4) 1 calc R U P A 1
H17C H -0.006812 0.475304 0.045201 0.061 Uiso 0.511(4) 1 calc R U P A 1
C18 C 0.1304(16) 0.3739(14) 0.0450(8) 0.051(4) Uani 0.511(4) 1 d . U P A 1
H18A H 0.192299 0.355348 0.043488 0.061 Uiso 0.511(4) 1 calc R U P A 1
H18B H 0.127408 0.433767 0.036720 0.061 Uiso 0.511(4) 1 calc R U P A 1
C19 C 0.067(2) 0.330(2) 0.0006(10) 0.067(6) Uani 0.511(4) 1 d . U P A 1
H19A H 0.083322 0.341229 -0.035237 0.101 Uiso 0.511(4) 1 calc R U P A 1
H19B H 0.070344 0.269962 0.007520 0.101 Uiso 0.511(4) 1 calc R U P A 1
H19C H 0.005300 0.348564 0.000736 0.101 Uiso 0.511(4) 1 calc R U P A 1
C20 C 0.1194(7) 0.2706(7) 0.1148(6) 0.041(2) Uani 0.511(4) 1 d . U P A 1
H20A H 0.174978 0.248893 0.103990 0.049 Uiso 0.511(4) 1 calc R U P A 1
H20B H 0.068020 0.242317 0.091960 0.049 Uiso 0.511(4) 1 calc R U P A 1
C21 C 0.1199(8) 0.2488(8) 0.1744(6) 0.047(3) Uani 0.511(4) 1 d . U P A 1
H21A H 0.124172 0.188800 0.179039 0.071 Uiso 0.511(4) 1 calc R U P A 1
H21B H 0.171488 0.275077 0.197456 0.071 Uiso 0.511(4) 1 calc R U P A 1
H21C H 0.064314 0.268488 0.185401 0.071 Uiso 0.511(4) 1 calc R U P A 1
C22 C 0.1740(10) 0.4167(8) 0.1411(7) 0.044(3) Uani 0.511(4) 1 d . U P A 1
H22A H 0.163016 0.475011 0.130061 0.052 Uiso 0.511(4) 1 calc R U P A 1
H22B H 0.160607 0.409984 0.178647 0.052 Uiso 0.511(4) 1 calc R U P A 1
C23 C 0.2704(7) 0.3954(7) 0.1409(5) 0.032(2) Uani 0.511(4) 1 d . U P A 1
H23A H 0.309144 0.431735 0.166441 0.048 Uiso 0.511(4) 1 calc R U P A 1
H23B H 0.281372 0.337873 0.152285 0.048 Uiso 0.511(4) 1 calc R U P A 1
H23C H 0.283777 0.402797 0.103777 0.048 Uiso 0.511(4) 1 calc R U P A 1
N2B N 0.0872(12) 0.3554(14) 0.0891(9) 0.067(3) Uani 0.489(4) 1 d D U P A 2
C16B C 0.0038(17) 0.4072(17) 0.0884(11) 0.082(5) Uani 0.489(4) 1 d D U P A 2
H16C H -0.020174 0.397759 0.122703 0.098 Uiso 0.489(4) 1 calc R U P A 2
H16D H -0.042774 0.390209 0.057131 0.098 Uiso 0.489(4) 1 calc R U P A 2
C17B C 0.025(3) 0.5019(17) 0.0830(16) 0.134(9) Uani 0.489(4) 1 d D U P A 2
H17D H -0.029551 0.534206 0.082672 0.201 Uiso 0.489(4) 1 calc R U P A 2
H17E H 0.070701 0.518882 0.114261 0.201 Uiso 0.489(4) 1 calc R U P A 2
H17F H 0.048130 0.511342 0.048773 0.201 Uiso 0.489(4) 1 calc R U P A 2
C18B C 0.117(2) 0.3562(19) 0.0330(11) 0.074(5) Uani 0.489(4) 1 d D U P A 2
H18C H 0.135776 0.413393 0.026462 0.089 Uiso 0.489(4) 1 calc R U P A 2
H18D H 0.171632 0.321477 0.036269 0.089 Uiso 0.489(4) 1 calc R U P A 2
C19B C 0.056(3) 0.330(3) -0.0169(12) 0.089(8) Uani 0.489(4) 1 d D U P A 2
H19D H 0.087018 0.334347 -0.048617 0.133 Uiso 0.489(4) 1 calc R U P A 2
H19E H 0.038783 0.271973 -0.012807 0.133 Uiso 0.489(4) 1 calc R U P A 2
H19F H 0.002675 0.364532 -0.022683 0.133 Uiso 0.489(4) 1 calc R U P A 2
C20B C 0.0249(14) 0.2770(13) 0.0867(11) 0.095(4) Uani 0.489(4) 1 d D U P A 2
H20C H -0.022895 0.280004 0.053914 0.115 Uiso 0.489(4) 1 calc R U P A 2
H20D H -0.003966 0.275363 0.119709 0.115 Uiso 0.489(4) 1 calc R U P A 2
C21B C 0.083(2) 0.1956(18) 0.0841(17) 0.153(10) Uani 0.489(4) 1 d D U P A 2
H21D H 0.043758 0.147088 0.082623 0.229 Uiso 0.489(4) 1 calc R U P A 2
H21E H 0.110743 0.197068 0.051143 0.229 Uiso 0.489(4) 1 calc R U P A 2
H21F H 0.129632 0.192436 0.116799 0.229 Uiso 0.489(4) 1 calc R U P A 2
C22B C 0.1572(15) 0.3829(16) 0.1359(10) 0.083(4) Uani 0.489(4) 1 d D U P A 2
H22C H 0.168831 0.442868 0.134087 0.099 Uiso 0.489(4) 1 calc R U P A 2
H22D H 0.214218 0.352461 0.136733 0.099 Uiso 0.489(4) 1 calc R U P A 2
C23B C 0.114(2) 0.362(2) 0.1853(10) 0.127(8) Uani 0.489(4) 1 d D U P A 2
H23D H 0.154557 0.377100 0.219104 0.191 Uiso 0.489(4) 1 calc R U P A 2
H23E H 0.057331 0.391694 0.182996 0.191 Uiso 0.489(4) 1 calc R U P A 2
H23F H 0.102325 0.302069 0.185619 0.191 Uiso 0.489(4) 1 calc R U P A 2
N3 N 0.1622(19) 0.5991(18) 0.5994(11) 0.065(2) Uani 0.511(4) 1 d D U P A 1
C24 C 0.249(2) 0.573(3) 0.6344(14) 0.062(3) Uani 0.511(4) 1 d D U P A 1
H24A H 0.294997 0.615595 0.632738 0.075 Uiso 0.511(4) 1 calc R U P A 1
H24B H 0.269533 0.520856 0.619788 0.075 Uiso 0.511(4) 1 calc R U P A 1
C25 C 0.2375(15) 0.5594(14) 0.6968(10) 0.073(4) Uani 0.511(4) 1 d D U P A 1
H25A H 0.295064 0.542429 0.718476 0.109 Uiso 0.511(4) 1 calc R U P A 1
H25B H 0.217937 0.611148 0.711590 0.109 Uiso 0.511(4) 1 calc R U P A 1
H25C H 0.192491 0.516475 0.698649 0.109 Uiso 0.511(4) 1 calc R U P A 1
C26 C 0.0981(14) 0.5227(13) 0.5970(9) 0.068(3) Uani 0.511(4) 1 d D U P A 1
H26A H 0.083133 0.515987 0.634232 0.081 Uiso 0.511(4) 1 calc R U P A 1
H26B H 0.041574 0.537687 0.572375 0.081 Uiso 0.511(4) 1 calc R U P A 1
C27 C 0.1247(17) 0.4411(14) 0.5796(10) 0.078(5) Uani 0.511(4) 1 d D U P A 1
H27A H 0.076087 0.401600 0.580830 0.116 Uiso 0.511(4) 1 calc R U P A 1
H27B H 0.137045 0.444594 0.542042 0.116 Uiso 0.511(4) 1 calc R U P A 1
H27C H 0.178905 0.422737 0.604347 0.116 Uiso 0.511(4) 1 calc R U P A 1
C28 C 0.1975(12) 0.5977(12) 0.5435(8) 0.070(3) Uani 0.511(4) 1 d D U P A 1
H28A H 0.225758 0.543600 0.538935 0.084 Uiso 0.511(4) 1 calc R U P A 1
H28B H 0.243543 0.641078 0.543644 0.084 Uiso 0.511(4) 1 calc R U P A 1
C29 C 0.1168(16) 0.6129(15) 0.4936(11) 0.090(5) Uani 0.511(4) 1 d D U P A 1
H29A H 0.139850 0.611842 0.458881 0.134 Uiso 0.511(4) 1 calc R U P A 1
H29B H 0.071611 0.569443 0.493214 0.134 Uiso 0.511(4) 1 calc R U P A 1
H29C H 0.089366 0.666756 0.497915 0.134 Uiso 0.511(4) 1 calc R U P A 1
C30 C 0.120(2) 0.670(2) 0.6239(12) 0.066(3) Uani 0.511(4) 1 d D U P A 1
H30A H 0.087943 0.648812 0.652697 0.080 Uiso 0.511(4) 1 calc R U P A 1
H30B H 0.074059 0.695130 0.594898 0.080 Uiso 0.511(4) 1 calc R U P A 1
C31 C 0.1823(14) 0.7379(13) 0.6488(10) 0.071(4) Uani 0.511(4) 1 d D U P A 1
H31A H 0.147744 0.781151 0.663461 0.107 Uiso 0.511(4) 1 calc R U P A 1
H31B H 0.226811 0.715071 0.678497 0.107 Uiso 0.511(4) 1 calc R U P A 1
H31C H 0.212883 0.761534 0.620516 0.107 Uiso 0.511(4) 1 calc R U P A 1
N3B N 0.167(2) 0.595(2) 0.5950(13) 0.064(2) Uani 0.489(4) 1 d . U P A 2
C24B C 0.246(3) 0.567(3) 0.6383(16) 0.064(3) Uani 0.489(4) 1 d . U P A 2
H24C H 0.281264 0.525779 0.621838 0.076 Uiso 0.489(4) 1 calc R U P A 2
H24D H 0.285177 0.615360 0.649223 0.076 Uiso 0.489(4) 1 calc R U P A 2
C25B C 0.2196(18) 0.5324(16) 0.6867(12) 0.079(5) Uani 0.489(4) 1 d . U P A 2
H25D H 0.273336 0.516159 0.712644 0.118 Uiso 0.489(4) 1 calc R U P A 2
H25E H 0.185812 0.573415 0.703882 0.118 Uiso 0.489(4) 1 calc R U P A 2
H25F H 0.181894 0.483724 0.676463 0.118 Uiso 0.489(4) 1 calc R U P A 2
C26B C 0.0934(16) 0.5385(15) 0.5782(10) 0.069(3) Uani 0.489(4) 1 d . U P A 2
H26C H 0.048058 0.564987 0.549824 0.083 Uiso 0.489(4) 1 calc R U P A 2
H26D H 0.064386 0.525021 0.610084 0.083 Uiso 0.489(4) 1 calc R U P A 2
C27B C 0.1284(18) 0.4578(17) 0.5547(10) 0.079(5) Uani 0.489(4) 1 d . U P A 2
H27D H 0.078058 0.419929 0.543364 0.119 Uiso 0.489(4) 1 calc R U P A 2
H27E H 0.156443 0.471267 0.522907 0.119 Uiso 0.489(4) 1 calc R U P A 2
H27F H 0.172736 0.431387 0.583037 0.119 Uiso 0.489(4) 1 calc R U P A 2
C28B C 0.2027(14) 0.6317(14) 0.5487(11) 0.075(3) Uani 0.489(4) 1 d . U P A 2
H28C H 0.234548 0.683259 0.561776 0.090 Uiso 0.489(4) 1 calc R U P A 2
H28D H 0.247689 0.593441 0.537974 0.090 Uiso 0.489(4) 1 calc R U P A 2
C29B C 0.1373(18) 0.6510(18) 0.4998(13) 0.098(5) Uani 0.489(4) 1 d . U P A 2
H29D H 0.168149 0.675208 0.471871 0.147 Uiso 0.489(4) 1 calc R U P A 2
H29E H 0.106525 0.600343 0.485436 0.147 Uiso 0.489(4) 1 calc R U P A 2
H29F H 0.093341 0.690458 0.509317 0.147 Uiso 0.489(4) 1 calc R U P A 2
C30B C 0.119(2) 0.671(2) 0.6116(13) 0.067(3) Uani 0.489(4) 1 d . U P A 2
H30C H 0.064776 0.681105 0.583810 0.080 Uiso 0.489(4) 1 calc R U P A 2
H30D H 0.099554 0.660333 0.647080 0.080 Uiso 0.489(4) 1 calc R U P A 2
C31B C 0.1729(15) 0.7459(14) 0.6171(11) 0.076(5) Uani 0.489(4) 1 d . U P A 2
H31D H 0.137328 0.791764 0.627724 0.114 Uiso 0.489(4) 1 calc R U P A 2
H31E H 0.226201 0.737705 0.645302 0.114 Uiso 0.489(4) 1 calc R U P A 2
H31F H 0.191358 0.758516 0.581914 0.114 Uiso 0.489(4) 1 calc R U P A 2
C32 C 0.6760(5) 0.1366(5) 0.4658(4) 0.067(2) Uani 1 1 d D U . . .
H32A H 0.640635 0.089096 0.474200 0.100 Uiso 1 1 calc R U . . .
H32B H 0.647259 0.161436 0.431008 0.100 Uiso 1 1 calc R U . . .
H32C H 0.679409 0.177489 0.495279 0.100 Uiso 1 1 calc R U . . .
N4 N 0.7636(7) 0.1103(7) 0.4612(5) 0.114(3) Uani 1 1 d D U . . .
O19 O 0.7678(9) 0.0723(8) 0.4149(5) 0.186(5) Uani 1 1 d D U . . .
O20 O 0.8212(7) 0.1092(10) 0.4933(5) 0.183(5) Uani 1 1 d D U . . .
C33 C 0.6356(9) -0.1585(7) 0.5655(5) 0.0375(15) Uani 0.489(4) 1 d . U P A 2
H33A H 0.592774 -0.128900 0.584016 0.056 Uiso 0.489(4) 1 calc R U P A 2
H33B H 0.669011 -0.198458 0.590957 0.056 Uiso 0.489(4) 1 calc R U P A 2
H33C H 0.603025 -0.187558 0.533388 0.056 Uiso 0.489(4) 1 calc R U P A 2
N5 N 0.6973(8) -0.1004(6) 0.5482(5) 0.0434(13) Uani 0.489(4) 1 d . U P A 2
O21 O 0.6911(6) -0.0735(5) 0.5036(4) 0.0454(14) Uani 0.489(4) 1 d . U P A 2
O22 O 0.7718(6) -0.0953(6) 0.5776(4) 0.0484(15) Uani 0.489(4) 1 d . U P A 2
C34 C 0.4948(9) 0.1170(6) 0.5826(5) 0.039(3) Uani 0.511(4) 1 d . U P A 1
H34A H 0.466994 0.117038 0.543735 0.058 Uiso 0.511(4) 1 calc R U P A 1
H34B H 0.550438 0.149278 0.587436 0.058 Uiso 0.511(4) 1 calc R U P A 1
H34C H 0.453381 0.141665 0.604445 0.058 Uiso 0.511(4) 1 calc R U P A 1
N6 N 0.5134(7) 0.0393(6) 0.5993(6) 0.057(3) Uani 0.511(4) 1 d . U P A 1
O23 O 0.5879(10) 0.0223(8) 0.6254(8) 0.104(4) Uani 0.511(4) 1 d . U P A 1
O24 O 0.4665(7) -0.0114(5) 0.6094(4) 0.049(2) Uani 0.511(4) 1 d . U P A 1
C37 C 1.0703(13) 0.0507(10) 0.7810(11) 0.114(4) Uani 0.511(4) 1 d D U P A 1
H37A H 1.049698 0.071252 0.814016 0.171 Uiso 0.511(4) 1 calc R U P A 1
H37B H 1.135736 0.055995 0.785681 0.171 Uiso 0.511(4) 1 calc R U P A 1
H37C H 1.042391 0.083065 0.749122 0.171 Uiso 0.511(4) 1 calc R U P A 1
N7 N 1.0461(10) -0.0328(10) 0.7729(7) 0.117(3) Uani 0.511(4) 1 d D U P A 1
O25 O 0.9775(10) -0.0575(11) 0.7949(8) 0.126(3) Uani 0.511(4) 1 d D U P A 1
O26 O 1.0623(12) -0.0676(12) 0.7388(8) 0.147(4) Uani 0.511(4) 1 d D U P A 1
C38 C 0.8521(17) -0.1833(19) 0.7084(10) 0.156(4) Uani 0.511(4) 1 d D U P A 1
H38A H 0.797935 -0.149159 0.700408 0.233 Uiso 0.511(4) 1 calc R U P A 1
H38B H 0.835565 -0.239568 0.717235 0.233 Uiso 0.511(4) 1 calc R U P A 1
H38C H 0.892973 -0.159970 0.739804 0.233 Uiso 0.511(4) 1 calc R U P A 1
N8 N 0.8950(15) -0.1850(14) 0.6623(9) 0.157(4) Uani 0.511(4) 1 d D U P A 1
O27 O 0.8625(16) -0.1320(14) 0.6232(10) 0.178(5) Uani 0.511(4) 1 d D U P A 1
O28 O 0.9554(13) -0.2170(13) 0.6586(10) 0.160(4) Uani 0.511(4) 1 d D U P A 1
C39 C 0.9065(17) -0.2163(16) 0.6818(16) 0.152(5) Uani 0.489(4) 1 d D U P A 2
H39A H 0.843466 -0.203274 0.682620 0.228 Uiso 0.489(4) 1 calc R U P A 2
H39B H 0.913296 -0.231086 0.644326 0.228 Uiso 0.489(4) 1 calc R U P A 2
H39C H 0.925409 -0.262786 0.706484 0.228 Uiso 0.489(4) 1 calc R U P A 2
N9 N 0.9605(12) -0.1464(13) 0.6993(10) 0.151(4) Uani 0.489(4) 1 d D U P A 2
O29 O 0.9274(11) -0.0960(12) 0.7325(9) 0.146(4) Uani 0.489(4) 1 d D U P A 2
O30 O 1.0324(11) -0.1475(13) 0.7015(10) 0.153(4) Uani 0.489(4) 1 d D U P A 2
C40 C 1.0106(11) 0.0767(10) 0.8045(10) 0.095(4) Uani 0.489(4) 1 d D U P A 2
H40A H 0.949125 0.069997 0.811347 0.142 Uiso 0.489(4) 1 calc R U P A 2
H40B H 1.041325 0.119233 0.828987 0.142 Uiso 0.489(4) 1 calc R U P A 2
H40C H 1.009174 0.093164 0.766223 0.142 Uiso 0.489(4) 1 calc R U P A 2
N10 N 1.0568(10) 0.0016(10) 0.8145(9) 0.113(3) Uani 0.489(4) 1 d D U P A 2
O31 O 1.0205(11) -0.0573(10) 0.8394(8) 0.125(3) Uani 0.489(4) 1 d D U P A 2
O32 O 1.1253(7) -0.0063(8) 0.8098(7) 0.102(3) Uani 0.489(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O17 1.908(4) . ?
MN1 O6 1.919(4) . ?
MN1 O3 1.925(4) 3_666 ?
MN1 O4 1.938(4) 3_666 ?
MN1 O1 2.110(4) . ?
MN1 O5 2.129(3) . ?
MN1 MN2 2.8427(11) 3_666 ?
MN1 MN3 2.9495(11) . ?
MN1 MN3 2.9764(11) 3_666 ?
MN2 O3 1.908(4) . ?
MN2 O4 1.910(4) . ?
MN2 O13 1.935(4) . ?
MN2 O10 1.942(4) . ?
MN2 O2 2.189(4) 3_666 ?
MN2 O5 2.298(3) . ?
MN2 MN1 2.8428(11) 3_666 ?
MN2 MN3 3.0427(11) . ?
MN2 MN3 3.0591(11) 3_666 ?
MN3 O7 1.903(4) 3_666 ?
MN3 O16 1.911(5) . ?
MN3 O5 1.917(3) . ?
MN3 O4 1.929(3) . ?
MN3 O3 1.932(3) 3_666 ?
MN3 O5 1.985(4) 3_666 ?
MN3 MN3 2.9262(16) 3_666 ?
MN3 MN1 2.9765(11) 3_666 ?
MN3 MN2 3.0591(11) 3_666 ?
V1 O8 1.627(4) . ?
V1 O6 1.708(4) . ?
V1 O7 1.722(4) . ?
V1 O9 1.821(4) . ?
V2 O11 1.608(4) . ?
V2 O10 1.697(4) . ?
V2 O9 1.775(4) . ?
V2 O12 1.795(5) . ?
V3 O14 1.619(4) . ?
V3 O13 1.703(4) . ?
V3 O15 1.764(4) . ?
V3 O12 1.806(5) . ?
V4 O18 1.608(5) . ?
V4 O17 1.713(4) . ?
V4 O16 1.726(4) . ?
V4 O15 1.827(4) . ?
O1 C1 1.263(8) . ?
O2 C1 1.261(7) . ?
O2 MN2 2.189(4) 3_666 ?
O3 MN1 1.925(4) 3_666 ?
O3 MN3 1.932(3) 3_666 ?
O4 MN1 1.938(4) 3_666 ?
O5 MN3 1.985(4) 3_666 ?
O7 MN3 1.903(4) 3_666 ?
C1 C2B 1.47(2) . ?
C1 C2 1.56(2) . ?
C2a C7 1.364(16) . ?
C2a C3 1.396(15) . ?
C3a C4 1.386(17) . ?
C3a H3 0.9500 . ?
C4a C5 1.31(2) . ?
C4a H4 0.9500 . ?
C5a C6 1.405(19) . ?
C5a H5 0.9500 . ?
C6a C7 1.392(14) . ?
C6a H6 0.9500 . ?
C7a H7 0.9500 . ?
C2Bb C7B 1.364(16) . ?
C2Bb C3B 1.399(15) . ?
C3Bb C4B 1.384(17) . ?
C3Bb H3B 0.9500 . ?
C4Bb C5B 1.31(2) . ?
C4Bb H4B 0.9500 . ?
C5Bb C6B 1.39(2) . ?
C5Bb H5B 0.9500 . ?
C6Bb C7B 1.399(15) . ?
C6Bb H6B 0.9500 . ?
C7Bb H7B 0.9500 . ?
N1a C8 1.520(10) . ?
N1a C10 1.523(10) . ?
N1a C12 1.527(9) . ?
N1a C14 1.533(10) . ?
C8a C9 1.524(11) . ?
C8a H8A 0.9900 . ?
C8a H8B 0.9900 . ?
C9a H9A 0.9800 . ?
C9a H9B 0.9800 . ?
C9a H9C 0.9800 . ?
C10a C11 1.516(12) . ?
C10a H10A 0.9900 . ?
C10a H10B 0.9900 . ?
C11a H11A 0.9800 . ?
C11a H11B 0.9800 . ?
C11a H11C 0.9800 . ?
C12a C13 1.517(12) . ?
C12a H12A 0.9900 . ?
C12a H12B 0.9900 . ?
C13a H13A 0.9800 . ?
C13a H13B 0.9800 . ?
C13a H13C 0.9800 . ?
C14a C15 1.517(13) . ?
C14a H14A 0.9900 . ?
C14a H14B 0.9900 . ?
C15a H15A 0.9800 . ?
C15a H15B 0.9800 . ?
C15a H15C 0.9800 . ?
N1Bb C8B 1.520(10) . ?
N1Bb C10B 1.523(10) . ?
N1Bb C12B 1.528(9) . ?
N1Bb C14B 1.533(10) . ?
C8Bb C9B 1.524(11) . ?
C8Bb H8B1 0.9900 . ?
C8Bb H8B2 0.9900 . ?
C9Bb H9B1 0.9800 . ?
C9Bb H9B2 0.9800 . ?
C9Bb H9B3 0.9800 . ?
C10Bb C11B 1.515(12) . ?
C10Bb H10C 0.9900 . ?
C10Bb H10D 0.9900 . ?
C11Bb H11D 0.9800 . ?
C11Bb H11E 0.9800 . ?
C11Bb H11F 0.9800 . ?
C12Bb C13B 1.515(12) . ?
C12Bb H12C 0.9900 . ?
C12Bb H12D 0.9900 . ?
C13Bb H13D 0.9800 . ?
C13Bb H13E 0.9800 . ?
C13Bb H13F 0.9800 . ?
C14Bb C15B 1.516(13) . ?
C14Bb H14C 0.9900 . ?
C14Bb H14D 0.9900 . ?
C15Bb H15D 0.9800 . ?
C15Bb H15E 0.9800 . ?
C15Bb H15F 0.9800 . ?
N2a C18 1.49(2) . ?
N2a C20 1.507(19) . ?
N2a C22 1.507(16) . ?
N2a C16 1.536(19) . ?
C16a C17 1.555(16) . ?
C16a H16A 0.9900 . ?
C16a H16B 0.9900 . ?
C17a H17A 0.9800 . ?
C17a H17B 0.9800 . ?
C17a H17C 0.9800 . ?
C18a C19 1.51(3) . ?
C18a H18A 0.9900 . ?
C18a H18B 0.9900 . ?
C19a H19A 0.9800 . ?
C19a H19B 0.9800 . ?
C19a H19C 0.9800 . ?
C20a C21 1.515(19) . ?
C20a H20A 0.9900 . ?
C20a H20B 0.9900 . ?
C21a H21A 0.9800 . ?
C21a H21B 0.9800 . ?
C21a H21C 0.9800 . ?
C22a C23 1.500(18) . ?
C22a H22A 0.9900 . ?
C22a H22B 0.9900 . ?
C23a H23A 0.9800 . ?
C23a H23B 0.9800 . ?
C23a H23C 0.9800 . ?
N2Bb C22B 1.50(2) . ?
N2Bb C16B 1.51(3) . ?
N2Bb C18B 1.53(3) . ?
N2Bb C20B 1.58(3) . ?
C16Bb C17B 1.58(3) . ?
C16Bb H16C 0.9900 . ?
C16Bb H16D 0.9900 . ?
C17Bb H17D 0.9800 . ?
C17Bb H17E 0.9800 . ?
C17Bb H17F 0.9800 . ?
C18Bb C19B 1.47(3) . ?
C18Bb H18C 0.9900 . ?
C18Bb H18D 0.9900 . ?
C19Bb H19D 0.9800 . ?
C19Bb H19E 0.9800 . ?
C19Bb H19F 0.9800 . ?
C20Bb C21B 1.59(3) . ?
C20Bb H20C 0.9900 . ?
C20Bb H20D 0.9900 . ?
C21Bb H21D 0.9800 . ?
C21Bb H21E 0.9800 . ?
C21Bb H21F 0.9800 . ?
C22Bb C23B 1.52(3) . ?
C22Bb H22C 0.9900 . ?
C22Bb H22D 0.9900 . ?
C23Bb H23D 0.9800 . ?
C23Bb H23E 0.9800 . ?
C23Bb H23F 0.9800 . ?
N3a C30 1.50(3) . ?
N3a C24 1.50(3) . ?
N3a C28 1.56(3) . ?
N3a C26 1.57(3) . ?
C24a C25 1.60(3) . ?
C24a H24A 0.9900 . ?
C24a H24B 0.9900 . ?
C25a H25A 0.9800 . ?
C25a H25B 0.9800 . ?
C25a H25C 0.9800 . ?
C26a C27 1.47(3) . ?
C26a H26A 0.9900 . ?
C26a H26B 0.9900 . ?
C27a H27A 0.9800 . ?
C27a H27B 0.9800 . ?
C27a H27C 0.9800 . ?
C28a C29 1.60(3) . ?
C28a H28A 0.9900 . ?
C28a H28B 0.9900 . ?
C29a H29A 0.9800 . ?
C29a H29B 0.9800 . ?
C29a H29C 0.9800 . ?
C30a C31 1.51(3) . ?
C30a H30A 0.9900 . ?
C30a H30B 0.9900 . ?
C31a H31A 0.9800 . ?
C31a H31B 0.9800 . ?
C31a H31C 0.9800 . ?
N3Bb C26B 1.45(4) . ?
N3Bb C28B 1.47(4) . ?
N3Bb C24B 1.52(4) . ?
N3Bb C30B 1.53(3) . ?
C24Bb C25B 1.44(4) . ?
C24Bb H24C 0.9900 . ?
C24Bb H24D 0.9900 . ?
C25Bb H25D 0.9800 . ?
C25Bb H25E 0.9800 . ?
C25Bb H25F 0.9800 . ?
C26Bb C27B 1.56(3) . ?
C26Bb H26C 0.9900 . ?
C26Bb H26D 0.9900 . ?
C27Bb H27D 0.9800 . ?
C27Bb H27E 0.9800 . ?
C27Bb H27F 0.9800 . ?
C28Bb C29B 1.46(4) . ?
C28Bb H28C 0.9900 . ?
C28Bb H28D 0.9900 . ?
C29Bb H29D 0.9800 . ?
C29Bb H29E 0.9800 . ?
C29Bb H29F 0.9800 . ?
C30Bb C31B 1.45(4) . ?
C30Bb H30C 0.9900 . ?
C30Bb H30D 0.9900 . ?
C31Bb H31D 0.9800 . ?
C31Bb H31E 0.9800 . ?
C31Bb H31F 0.9800 . ?
C32 N4 1.416(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N4 O20 1.071(11) . ?
N4 O19 1.311(12) . ?
C33b N5 1.442(15) . ?
C33b H33A 0.9800 . ?
C33b H33B 0.9800 . ?
C33b H33C 0.9800 . ?
N5b O21 1.174(14) . ?
N5b O22 1.233(14) . ?
C34a N6 1.340(14) . ?
C34a H34A 0.9800 . ?
C34a H34B 0.9800 . ?
C34a H34C 0.9800 . ?
N6a O24 1.141(13) . ?
N6a O23 1.230(18) . ?
C37a N7 1.407(12) . ?
C37a H37A 0.9800 . ?
C37a H37B 0.9800 . ?
C37a H37C 0.9800 . ?
N7a O26 1.078(12) . ?
N7a O25 1.315(13) . ?
C38a N8 1.407(13) . ?
C38a H38A 0.9800 . ?
C38a H38B 0.9800 . ?
C38a H38C 0.9800 . ?
N8a O28 1.069(12) . ?
N8a O27 1.321(13) . ?
C39b N9 1.419(13) . ?
C39b H39A 0.9800 . ?
C39b H39B 0.9800 . ?
C39b H39C 0.9800 . ?
N9b O30 1.078(12) . ?
N9b O29 1.317(13) . ?
C40b N10 1.403(12) . ?
C40b H40A 0.9800 . ?
C40b H40B 0.9800 . ?
C40b H40C 0.9800 . ?
N10b O32 1.069(12) . ?
N10b O31 1.309(13) . ?

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
O17 MN1 O6 93.66(17) . . ?
O17 MN1 O3 92.07(16) . 3_666 ?
O6 MN1 O3 171.05(16) . 3_666 ?
O17 MN1 O4 171.60(15) . 3_666 ?
O6 MN1 O4 92.37(16) . 3_666 ?
O3 MN1 O4 81.27(15) 3_666 3_666 ?
O17 MN1 O1 92.84(17) . . ?
O6 MN1 O1 92.22(16) . . ?
O3 MN1 O1 94.36(16) 3_666 . ?
O4 MN1 O1 92.77(16) 3_666 . ?
O17 MN1 O5 93.03(15) . . ?
O6 MN1 O5 92.66(14) . . ?
O3 MN1 O5 80.17(14) 3_666 . ?
O4 MN1 O5 80.84(14) 3_666 . ?
O1 MN1 O5 172.11(15) . . ?
O17 MN1 MN2 132.79(12) . 3_666 ?
O6 MN1 MN2 133.39(12) . 3_666 ?
O3 MN1 MN2 41.91(11) 3_666 3_666 ?
O4 MN1 MN2 42.00(10) 3_666 3_666 ?
O1 MN1 MN2 83.22(11) . 3_666 ?
O5 MN1 MN2 88.92(9) . 3_666 ?
O17 MN1 MN3 88.50(11) . . ?
O6 MN1 MN3 133.08(11) . . ?
O3 MN1 MN3 40.20(10) 3_666 . ?
O4 MN1 MN3 83.11(10) 3_666 . ?
O1 MN1 MN3 134.53(12) . . ?
O5 MN1 MN3 40.45(9) . . ?
MN2 MN1 MN3 63.73(3) 3_666 . ?
O17 MN1 MN3 134.78(11) . 3_666 ?
O6 MN1 MN3 88.49(12) . 3_666 ?
O3 MN1 MN3 82.60(11) 3_666 3_666 ?
O4 MN1 MN3 39.54(10) 3_666 3_666 ?
O1 MN1 MN3 132.25(13) . 3_666 ?
O5 MN1 MN3 41.76(10) . 3_666 ?
MN2 MN1 MN3 63.00(3) 3_666 3_666 ?
MN3 MN1 MN3 59.18(3) . 3_666 ?
O3 MN2 O4 82.42(15) . . ?
O3 MN2 O13 174.87(16) . . ?
O4 MN2 O13 94.05(16) . . ?
O3 MN2 O10 92.68(16) . . ?
O4 MN2 O10 173.88(15) . . ?
O13 MN2 O10 90.59(16) . . ?
O3 MN2 O2 91.22(15) . 3_666 ?
O4 MN2 O2 92.49(15) . 3_666 ?
O13 MN2 O2 92.66(16) . 3_666 ?
O10 MN2 O2 91.28(15) . 3_666 ?
O3 MN2 O5 77.56(13) . . ?
O4 MN2 O5 76.49(13) . . ?
O13 MN2 O5 98.03(14) . . ?
O10 MN2 O5 98.91(13) . . ?
O2 MN2 O5 165.10(14) 3_666 . ?
O3 MN2 MN1 42.37(11) . 3_666 ?
O4 MN2 MN1 42.74(11) . 3_666 ?
O13 MN2 MN1 135.21(12) . 3_666 ?
O10 MN2 MN1 133.49(12) . 3_666 ?
O2 MN2 MN1 80.75(10) 3_666 3_666 ?
O5 MN2 MN1 84.35(9) . 3_666 ?
O3 MN2 MN3 81.04(11) . . ?
O4 MN2 MN3 37.78(10) . . ?
O13 MN2 MN3 93.89(12) . . ?
O10 MN2 MN3 137.91(11) . . ?
O2 MN2 MN3 130.16(11) 3_666 . ?
O5 MN2 MN3 39.03(9) . . ?
MN1 MN2 MN3 60.65(3) 3_666 . ?
O3 MN2 MN3 37.46(10) . 3_666 ?
O4 MN2 MN3 80.52(10) . 3_666 ?
O13 MN2 MN3 138.38(12) . 3_666 ?
O10 MN2 MN3 93.35(11) . 3_666 ?
O2 MN2 MN3 128.60(11) 3_666 3_666 ?
O5 MN2 MN3 40.44(9) . 3_666 ?
MN1 MN2 MN3 59.83(3) 3_666 3_666 ?
MN3 MN2 MN3 57.31(3) . 3_666 ?
O7 MN3 O16 91.51(17) 3_666 . ?
O7 MN3 O5 174.45(16) 3_666 . ?
O16 MN3 O5 93.12(16) . . ?
O7 MN3 O4 90.33(15) 3_666 . ?
O16 MN3 O4 97.96(17) . . ?
O5 MN3 O4 86.02(15) . . ?
O7 MN3 O3 97.34(15) 3_666 3_666 ?
O16 MN3 O3 91.41(17) . 3_666 ?
O5 MN3 O3 85.60(15) . 3_666 ?
O4 MN3 O3 167.75(16) . 3_666 ?
O7 MN3 O5 92.69(15) 3_666 3_666 ?
O16 MN3 O5 174.93(16) . 3_666 ?
O5 MN3 O5 82.84(15) . 3_666 ?
O4 MN3 O5 84.86(14) . 3_666 ?
O3 MN3 O5 85.24(14) 3_666 3_666 ?
O7 MN3 MN3 133.15(12) 3_666 3_666 ?
O16 MN3 MN3 135.34(13) . 3_666 ?
O5 MN3 MN3 42.29(11) . 3_666 ?
O4 MN3 MN3 83.90(11) . 3_666 ?
O3 MN3 MN3 83.89(11) 3_666 3_666 ?
O5 MN3 MN3 40.54(10) 3_666 3_666 ?
O7 MN3 MN1 137.28(11) 3_666 . ?
O16 MN3 MN1 87.73(13) . . ?
O5 MN3 MN1 46.09(10) . . ?
O4 MN3 MN1 132.08(11) . . ?
O3 MN3 MN1 40.04(10) 3_666 . ?
O5 MN3 MN1 87.26(10) 3_666 . ?
MN3 MN3 MN1 60.87(3) 3_666 . ?
O7 MN3 MN1 86.81(12) 3_666 3_666 ?
O16 MN3 MN1 137.61(13) . 3_666 ?
O5 MN3 MN1 87.71(11) . 3_666 ?
O4 MN3 MN1 39.77(11) . 3_666 ?
O3 MN3 MN1 130.84(11) 3_666 3_666 ?
O5 MN3 MN1 45.60(10) 3_666 3_666 ?
MN3 MN3 MN1 59.95(3) 3_666 3_666 ?
MN1 MN3 MN1 120.82(3) . 3_666 ?
O7 MN3 MN2 127.62(11) 3_666 . ?
O16 MN3 MN2 93.53(13) . . ?
O5 MN3 MN2 49.02(10) . . ?
O4 MN3 MN2 37.36(10) . . ?
O3 MN3 MN2 134.53(11) 3_666 . ?
O5 MN3 MN2 86.14(10) 3_666 . ?
MN3 MN3 MN2 61.62(3) 3_666 . ?
MN1 MN3 MN2 95.03(3) . . ?
MN1 MN3 MN2 56.35(3) 3_666 . ?
O7 MN3 MN2 92.69(11) 3_666 3_666 ?
O16 MN3 MN2 128.25(13) . 3_666 ?
O5 MN3 MN2 86.83(10) . 3_666 ?
O4 MN3 MN2 133.54(11) . 3_666 ?
O3 MN3 MN2 36.93(10) 3_666 3_666 ?
O5 MN3 MN2 48.70(10) 3_666 3_666 ?
MN3 MN3 MN2 61.06(3) 3_666 3_666 ?
MN1 MN3 MN2 56.44(2) . 3_666 ?
MN1 MN3 MN2 94.13(3) 3_666 3_666 ?
MN2 MN3 MN2 122.68(3) . 3_666 ?
O8 V1 O6 108.8(2) . . ?
O8 V1 O7 109.13(19) . . ?
O6 V1 O7 110.63(18) . . ?
O8 V1 O9 107.29(19) . . ?
O6 V1 O9 111.32(19) . . ?
O7 V1 O9 109.55(17) . . ?
O11 V2 O10 108.9(2) . . ?
O11 V2 O9 110.0(2) . . ?
O10 V2 O9 111.82(17) . . ?
O11 V2 O12 108.7(2) . . ?
O10 V2 O12 107.85(19) . . ?
O9 V2 O12 109.4(2) . . ?
O14 V3 O13 109.4(2) . . ?
O14 V3 O15 109.2(2) . . ?
O13 V3 O15 111.52(19) . . ?
O14 V3 O12 109.1(2) . . ?
O13 V3 O12 107.9(2) . . ?
O15 V3 O12 109.7(2) . . ?
O18 V4 O17 109.3(3) . . ?
O18 V4 O16 108.9(3) . . ?
O17 V4 O16 110.42(19) . . ?
O18 V4 O15 107.5(2) . . ?
O17 V4 O15 110.7(2) . . ?
O16 V4 O15 109.96(19) . . ?
C1 O1 MN1 125.6(4) . . ?
C1 O2 MN2 124.8(4) . 3_666 ?
MN2 O3 MN1 95.72(16) . 3_666 ?
MN2 O3 MN3 105.62(16) . 3_666 ?
MN1 O3 MN3 99.75(16) 3_666 3_666 ?
MN2 O4 MN3 104.86(16) . . ?
MN2 O4 MN1 95.26(16) . 3_666 ?
MN3 O4 MN1 100.69(15) . 3_666 ?
MN3 O5 MN3 97.16(15) . 3_666 ?
MN3 O5 MN1 93.46(14) . . ?
MN3 O5 MN1 92.64(14) 3_666 . ?
MN3 O5 MN2 91.95(13) . . ?
MN3 O5 MN2 90.86(14) 3_666 . ?
MN1 O5 MN2 173.15(17) . . ?
V1 O6 MN1 124.8(2) . . ?
V1 O7 MN3 126.7(2) . 3_666 ?
V2 O9 V1 133.9(2) . . ?
V2 O10 MN2 133.3(2) . . ?
V2 O12 V3 126.3(2) . . ?
V3 O13 MN2 132.6(2) . . ?
V3 O15 V4 135.2(2) . . ?
V4 O16 MN3 125.0(2) . . ?
V4 O17 MN1 124.6(2) . . ?
O2 C1 O1 125.5(5) . . ?
O2 C1 C2B 122.0(13) . . ?
O1 C1 C2B 112.3(13) . . ?
O2 C1 C2 113.9(11) . . ?
O1 C1 C2 120.6(11) . . ?
C7a C2a C3 117.5(13) . . ?
C7a C2a C1 122.0(17) . . ?
C3a C2a C1 120.5(18) . . ?
C4a C3a C2 121.0(16) . . ?
C4a C3a H3 119.5 . . ?
C2a C3a H3 119.5 . . ?
C5a C4a C3 120.8(15) . . ?
C5a C4a H4 119.6 . . ?
C3a C4a H4 119.6 . . ?
C4a C5a C6 120.4(13) . . ?
C4a C5a H5 119.8 . . ?
C6a C5a H5 119.8 . . ?
C7a C6a C5 118.8(15) . . ?
C7a C6a H6 120.6 . . ?
C5a C6a H6 120.6 . . ?
C2a C7a C6 121.3(14) . . ?
C2a C7a H7 119.3 . . ?
C6a C7a H7 119.3 . . ?
C7Bb C2Bb C3B 118.1(14) . . ?
C7Bb C2Bb C1 121(2) . . ?
C3Bb C2Bb C1 121(2) . . ?
C4Bb C3Bb C2B 120.0(16) . . ?
C4Bb C3Bb H3B 120.0 . . ?
C2Bb C3Bb H3B 120.0 . . ?
C5Bb C4Bb C3B 121.3(15) . . ?
C5Bb C4Bb H4B 119.4 . . ?
C3Bb C4Bb H4B 119.4 . . ?
C4Bb C5Bb C6B 121.1(14) . . ?
C4Bb C5Bb H5B 119.5 . . ?
C6Bb C5Bb H5B 119.5 . . ?
C5Bb C6Bb C7B 118.4(15) . . ?
C5Bb C6Bb H6B 120.8 . . ?
C7Bb C6Bb H6B 120.8 . . ?
C2Bb C7Bb C6B 121.1(15) . . ?
C2Bb C7Bb H7B 119.4 . . ?
C6Bb C7Bb H7B 119.4 . . ?
C8a N1a C10 111.5(9) . . ?
C8a N1a C12 104.9(8) . . ?
C10a N1a C12 112.0(8) . . ?
C8a N1a C14 111.1(8) . . ?
C10a N1a C14 105.6(8) . . ?
C12a N1a C14 111.8(9) . . ?
N1a C8a C9 114.0(9) . . ?
N1a C8a H8A 108.8 . . ?
C9a C8a H8A 108.8 . . ?
N1a C8a H8B 108.8 . . ?
C9a C8a H8B 108.8 . . ?
H8Aa C8a H8B 107.7 . . ?
C8a C9a H9A 109.5 . . ?
C8a C9a H9B 109.5 . . ?
H9Aa C9a H9B 109.5 . . ?
C8a C9a H9C 109.5 . . ?
H9Aa C9a H9C 109.5 . . ?
H9Ba C9a H9C 109.5 . . ?
C11a C10a N1 114.6(9) . . ?
C11a C10a H10A 108.6 . . ?
N1a C10a H10A 108.6 . . ?
C11a C10a H10B 108.6 . . ?
N1a C10a H10B 108.6 . . ?
H10Aa C10a H10B 107.6 . . ?
C10a C11a H11A 109.5 . . ?
C10a C11a H11B 109.5 . . ?
H11Aa C11a H11B 109.5 . . ?
C10a C11a H11C 109.5 . . ?
H11Aa C11a H11C 109.5 . . ?
H11Ba C11a H11C 109.5 . . ?
C13a C12a N1 113.9(10) . . ?
C13a C12a H12A 108.8 . . ?
N1a C12a H12A 108.8 . . ?
C13a C12a H12B 108.8 . . ?
N1a C12a H12B 108.8 . . ?
H12Aa C12a H12B 107.7 . . ?
C12a C13a H13A 109.5 . . ?
C12a C13a H13B 109.5 . . ?
H13Aa C13a H13B 109.5 . . ?
C12a C13a H13C 109.5 . . ?
H13Aa C13a H13C 109.5 . . ?
H13Ba C13a H13C 109.5 . . ?
C15a C14a N1 115.7(10) . . ?
C15a C14a H14A 108.4 . . ?
N1a C14a H14A 108.4 . . ?
C15a C14a H14B 108.4 . . ?
N1a C14a H14B 108.4 . . ?
H14Aa C14a H14B 107.4 . . ?
C14a C15a H15A 109.5 . . ?
C14a C15a H15B 109.5 . . ?
H15Aa C15a H15B 109.5 . . ?
C14a C15a H15C 109.5 . . ?
H15Aa C15a H15C 109.5 . . ?
H15Ba C15a H15C 109.5 . . ?
C8Bb N1Bb C10B 111.7(9) . . ?
C8Bb N1Bb C12B 104.7(8) . . ?
C10Bb N1Bb C12B 112.0(9) . . ?
C8Bb N1Bb C14B 111.4(9) . . ?
C10Bb N1Bb C14B 105.5(8) . . ?
C12Bb N1Bb C14B 111.6(9) . . ?
N1Bb C8Bb C9B 113.9(9) . . ?
N1Bb C8Bb H8B1 108.8 . . ?
C9Bb C8Bb H8B1 108.8 . . ?
N1Bb C8Bb H8B2 108.8 . . ?
C9Bb C8Bb H8B2 108.8 . . ?
H8B1b C8Bb H8B2 107.7 . . ?
C8Bb C9Bb H9B1 109.5 . . ?
C8Bb C9Bb H9B2 109.5 . . ?
H9B1b C9Bb H9B2 109.5 . . ?
C8Bb C9Bb H9B3 109.5 . . ?
H9B1b C9Bb H9B3 109.5 . . ?
H9B2b C9Bb H9B3 109.5 . . ?
C11Bb C10Bb N1B 114.7(10) . . ?
C11Bb C10Bb H10C 108.6 . . ?
N1Bb C10Bb H10C 108.6 . . ?
C11Bb C10Bb H10D 108.6 . . ?
N1Bb C10Bb H10D 108.6 . . ?
H10Cb C10Bb H10D 107.6 . . ?
C10Bb C11Bb H11D 109.5 . . ?
C10Bb C11Bb H11E 109.5 . . ?
H11Db C11Bb H11E 109.5 . . ?
C10Bb C11Bb H11F 109.5 . . ?
H11Db C11Bb H11F 109.5 . . ?
H11Eb C11Bb H11F 109.5 . . ?
C13Bb C12Bb N1B 114.1(10) . . ?
C13Bb C12Bb H12C 108.7 . . ?
N1Bb C12Bb H12C 108.7 . . ?
C13Bb C12Bb H12D 108.7 . . ?
N1Bb C12Bb H12D 108.7 . . ?
H12Cb C12Bb H12D 107.6 . . ?
C12Bb C13Bb H13D 109.5 . . ?
C12Bb C13Bb H13E 109.5 . . ?
H13Db C13Bb H13E 109.5 . . ?
C12Bb C13Bb H13F 109.5 . . ?
H13Db C13Bb H13F 109.5 . . ?
H13Eb C13Bb H13F 109.5 . . ?
C15Bb C14Bb N1B 116.1(10) . . ?
C15Bb C14Bb H14C 108.3 . . ?
N1Bb C14Bb H14C 108.3 . . ?
C15Bb C14Bb H14D 108.3 . . ?
N1Bb C14Bb H14D 108.3 . . ?
H14Cb C14Bb H14D 107.4 . . ?
C14Bb C15Bb H15D 109.5 . . ?
C14Bb C15Bb H15E 109.5 . . ?
H15Db C15Bb H15E 109.5 . . ?
C14Bb C15Bb H15F 109.5 . . ?
H15Db C15Bb H15F 109.5 . . ?
H15Eb C15Bb H15F 109.5 . . ?
C18a N2a C20 108.3(13) . . ?
C18a N2a C22 109.7(13) . . ?
C20a N2a C22 115.8(12) . . ?
C18a N2a C16 110.3(14) . . ?
C20a N2a C16 103.5(11) . . ?
C22a N2a C16 109.1(13) . . ?
N2a C16a C17 113.6(13) . . ?
N2a C16a H16A 108.8 . . ?
C17a C16a H16A 108.8 . . ?
N2a C16a H16B 108.8 . . ?
C17a C16a H16B 108.8 . . ?
H16Aa C16a H16B 107.7 . . ?
C16a C17a H17A 109.5 . . ?
C16a C17a H17B 109.5 . . ?
H17Aa C17a H17B 109.5 . . ?
C16a C17a H17C 109.5 . . ?
H17Aa C17a H17C 109.5 . . ?
H17Ba C17a H17C 109.5 . . ?
N2a C18a C19 115.3(19) . . ?
N2a C18a H18A 108.5 . . ?
C19a C18a H18A 108.5 . . ?
N2a C18a H18B 108.5 . . ?
C19a C18a H18B 108.5 . . ?
H18Aa C18a H18B 107.5 . . ?
C18a C19a H19A 109.5 . . ?
C18a C19a H19B 109.5 . . ?
H19Aa C19a H19B 109.5 . . ?
C18a C19a H19C 109.5 . . ?
H19Aa C19a H19C 109.5 . . ?
H19Ba C19a H19C 109.5 . . ?
N2a C20a C21 114.9(11) . . ?
N2a C20a H20A 108.5 . . ?
C21a C20a H20A 108.5 . . ?
N2a C20a H20B 108.5 . . ?
C21a C20a H20B 108.5 . . ?
H20Aa C20a H20B 107.5 . . ?
C20a C21a H21A 109.5 . . ?
C20a C21a H21B 109.5 . . ?
H21Aa C21a H21B 109.5 . . ?
C20a C21a H21C 109.5 . . ?
H21Aa C21a H21C 109.5 . . ?
H21Ba C21a H21C 109.5 . . ?
C23a C22a N2 110.5(11) . . ?
C23a C22a H22A 109.6 . . ?
N2a C22a H22A 109.6 . . ?
C23a C22a H22B 109.6 . . ?
N2a C22a H22B 109.6 . . ?
H22Aa C22a H22B 108.1 . . ?
C22a C23a H23A 109.5 . . ?
C22a C23a H23B 109.5 . . ?
H23Aa C23a H23B 109.5 . . ?
C22a C23a H23C 109.5 . . ?
H23Aa C23a H23C 109.5 . . ?
H23Ba C23a H23C 109.5 . . ?
C22Bb N2Bb C16B 108.7(19) . . ?
C22Bb N2Bb C18B 114.7(17) . . ?
C16Bb N2Bb C18B 111(2) . . ?
C22Bb N2Bb C20B 127(2) . . ?
C16Bb N2Bb C20B 87.4(16) . . ?
C18Bb N2Bb C20B 104.0(17) . . ?
N2Bb C16Bb C17B 111(2) . . ?
N2Bb C16Bb H16C 109.5 . . ?
C17Bb C16Bb H16C 109.5 . . ?
N2Bb C16Bb H16D 109.5 . . ?
C17Bb C16Bb H16D 109.5 . . ?
H16Cb C16Bb H16D 108.1 . . ?
C16Bb C17Bb H17D 109.5 . . ?
C16Bb C17Bb H17E 109.5 . . ?
H17Db C17Bb H17E 109.5 . . ?
C16Bb C17Bb H17F 109.5 . . ?
H17Db C17Bb H17F 109.5 . . ?
H17Eb C17Bb H17F 109.5 . . ?
C19Bb C18Bb N2B 121(2) . . ?
C19Bb C18Bb H18C 107.0 . . ?
N2Bb C18Bb H18C 107.0 . . ?
C19Bb C18Bb H18D 107.0 . . ?
N2Bb C18Bb H18D 107.0 . . ?
H18Cb C18Bb H18D 106.8 . . ?
C18Bb C19Bb H19D 109.5 . . ?
C18Bb C19Bb H19E 109.5 . . ?
H19Db C19Bb H19E 109.5 . . ?
C18Bb C19Bb H19F 109.5 . . ?
H19Db C19Bb H19F 109.5 . . ?
H19Eb C19Bb H19F 109.5 . . ?
N2Bb C20Bb C21B 109.9(19) . . ?
N2Bb C20Bb H20C 109.7 . . ?
C21Bb C20Bb H20C 109.7 . . ?
N2Bb C20Bb H20D 109.7 . . ?
C21Bb C20Bb H20D 109.7 . . ?
H20Cb C20Bb H20D 108.2 . . ?
C20Bb C21Bb H21D 109.5 . . ?
C20Bb C21Bb H21E 109.5 . . ?
H21Db C21Bb H21E 109.5 . . ?
C20Bb C21Bb H21F 109.5 . . ?
H21Db C21Bb H21F 109.5 . . ?
H21Eb C21Bb H21F 109.5 . . ?
N2Bb C22Bb C23B 102.0(18) . . ?
N2Bb C22Bb H22C 111.4 . . ?
C23Bb C22Bb H22C 111.4 . . ?
N2Bb C22Bb H22D 111.4 . . ?
C23Bb C22Bb H22D 111.4 . . ?
H22Cb C22Bb H22D 109.2 . . ?
C22Bb C23Bb H23D 109.5 . . ?
C22Bb C23Bb H23E 109.5 . . ?
H23Db C23Bb H23E 109.5 . . ?
C22Bb C23Bb H23F 109.5 . . ?
H23Db C23Bb H23F 109.5 . . ?
H23Eb C23Bb H23F 109.5 . . ?
C30a N3a C24 112(2) . . ?
C30a N3a C28 127(2) . . ?
C24a N3a C28 96(2) . . ?
C30a N3a C26 108.6(19) . . ?
C24a N3a C26 106(2) . . ?
C28a N3a C26 105.0(17) . . ?
N3a C24a C25 112(3) . . ?
N3a C24a H24A 109.3 . . ?
C25a C24a H24A 109.3 . . ?
N3a C24a H24B 109.3 . . ?
C25a C24a H24B 109.3 . . ?
H24Aa C24a H24B 108.0 . . ?
C24a C25a H25A 109.5 . . ?
C24a C25a H25B 109.5 . . ?
H25Aa C25a H25B 109.5 . . ?
C24a C25a H25C 109.5 . . ?
H25Aa C25a H25C 109.5 . . ?
H25Ba C25a H25C 109.5 . . ?
C27a C26a N3 121.5(17) . . ?
C27a C26a H26A 107.0 . . ?
N3a C26a H26A 107.0 . . ?
C27a C26a H26B 107.0 . . ?
N3a C26a H26B 107.0 . . ?
H26Aa C26a H26B 106.7 . . ?
C26a C27a H27A 109.5 . . ?
C26a C27a H27B 109.5 . . ?
H27Aa C27a H27B 109.5 . . ?
C26a C27a H27C 109.5 . . ?
H27Aa C27a H27C 109.5 . . ?
H27Ba C27a H27C 109.5 . . ?
N3a C28a C29 110.4(17) . . ?
N3a C28a H28A 109.6 . . ?
C29a C28a H28A 109.6 . . ?
N3a C28a H28B 109.6 . . ?
C29a C28a H28B 109.6 . . ?
H28Aa C28a H28B 108.1 . . ?
C28a C29a H29A 109.5 . . ?
C28a C29a H29B 109.5 . . ?
H29Aa C29a H29B 109.5 . . ?
C28a C29a H29C 109.5 . . ?
H29Aa C29a H29C 109.5 . . ?
H29Ba C29a H29C 109.5 . . ?
N3a C30a C31 116(2) . . ?
N3a C30a H30A 108.2 . . ?
C31a C30a H30A 108.2 . . ?
N3a C30a H30B 108.2 . . ?
C31a C30a H30B 108.2 . . ?
H30Aa C30a H30B 107.4 . . ?
C30a C31a H31A 109.5 . . ?
C30a C31a H31B 109.5 . . ?
H31Aa C31a H31B 109.5 . . ?
C30a C31a H31C 109.5 . . ?
H31Aa C31a H31C 109.5 . . ?
H31Ba C31a H31C 109.5 . . ?
C26Bb N3Bb C28B 114(2) . . ?
C26Bb N3Bb C24B 119(3) . . ?
C28Bb N3Bb C24B 109(3) . . ?
C26Bb N3Bb C30B 102(2) . . ?
C28Bb N3Bb C30B 97(2) . . ?
C24Bb N3Bb C30B 113(3) . . ?
C25Bb C24Bb N3B 114(3) . . ?
C25Bb C24Bb H24C 108.8 . . ?
N3Bb C24Bb H24C 108.8 . . ?
C25Bb C24Bb H24D 108.8 . . ?
N3Bb C24Bb H24D 108.8 . . ?
H24Cb C24Bb H24D 107.7 . . ?
C24Bb C25Bb H25D 109.5 . . ?
C24Bb C25Bb H25E 109.5 . . ?
H25Db C25Bb H25E 109.5 . . ?
C24Bb C25Bb H25F 109.5 . . ?
H25Db C25Bb H25F 109.5 . . ?
H25Eb C25Bb H25F 109.5 . . ?
N3Bb C26Bb C27B 109.8(19) . . ?
N3Bb C26Bb H26C 109.7 . . ?
C27Bb C26Bb H26C 109.7 . . ?
N3Bb C26Bb H26D 109.7 . . ?
C27Bb C26Bb H26D 109.7 . . ?
H26Cb C26Bb H26D 108.2 . . ?
C26Bb C27Bb H27D 109.5 . . ?
C26Bb C27Bb H27E 109.5 . . ?
H27Db C27Bb H27E 109.5 . . ?
C26Bb C27Bb H27F 109.5 . . ?
H27Db C27Bb H27F 109.5 . . ?
H27Eb C27Bb H27F 109.5 . . ?
C29Bb C28Bb N3B 116(2) . . ?
C29Bb C28Bb H28C 108.2 . . ?
N3Bb C28Bb H28C 108.2 . . ?
C29Bb C28Bb H28D 108.2 . . ?
N3Bb C28Bb H28D 108.2 . . ?
H28Cb C28Bb H28D 107.3 . . ?
C28Bb C29Bb H29D 109.5 . . ?
C28Bb C29Bb H29E 109.5 . . ?
H29Db C29Bb H29E 109.5 . . ?
C28Bb C29Bb H29F 109.5 . . ?
H29Db C29Bb H29F 109.5 . . ?
H29Eb C29Bb H29F 109.5 . . ?
C31Bb C30Bb N3B 115(2) . . ?
C31Bb C30Bb H30C 108.6 . . ?
N3Bb C30Bb H30C 108.6 . . ?
C31Bb C30Bb H30D 108.6 . . ?
N3Bb C30Bb H30D 108.6 . . ?
H30Cb C30Bb H30D 107.6 . . ?
C30Bb C31Bb H31D 109.5 . . ?
C30Bb C31Bb H31E 109.5 . . ?
H31Db C31Bb H31E 109.5 . . ?
C30Bb C31Bb H31F 109.5 . . ?
H31Db C31Bb H31F 109.5 . . ?
H31Eb C31Bb H31F 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O20 N4 O19 118.8(11) . . ?
O20 N4 C32 126.8(12) . . ?
O19 N4 C32 113.5(10) . . ?
N5b C33b H33A 109.5 . . ?
N5b C33b H33B 109.5 . . ?
H33Ab C33b H33B 109.5 . . ?
N5b C33b H33C 109.5 . . ?
H33Ab C33b H33C 109.5 . . ?
H33Bb C33b H33C 109.5 . . ?
O21b N5b O22 116.5(11) . . ?
O21b N5b C33 124.8(11) . . ?
O22b N5b C33 116.1(11) . . ?
N6a C34a H34A 109.5 . . ?
N6a C34a H34B 109.5 . . ?
H34Aa C34a H34B 109.5 . . ?
N6a C34a H34C 109.5 . . ?
H34Aa C34a H34C 109.5 . . ?
H34Ba C34a H34C 109.5 . . ?
O24a N6a O23 105.7(12) . . ?
O24a N6a C34 129.7(12) . . ?
O23a N6a C34 119.8(12) . . ?
N7a C37a H37A 109.5 . . ?
N7a C37a H37B 109.5 . . ?
H37Aa C37a H37B 109.5 . . ?
N7a C37a H37C 109.5 . . ?
H37Aa C37a H37C 109.5 . . ?
H37Ba C37a H37C 109.5 . . ?
O26a N7a O25 117.9(14) . . ?
O26a N7a C37 121.8(16) . . ?
O25a N7a C37 116.0(13) . . ?
N8a C38a H38A 109.5 . . ?
N8a C38a H38B 109.5 . . ?
H38Aa C38a H38B 109.5 . . ?
N8a C38a H38C 109.5 . . ?
H38Aa C38a H38C 109.5 . . ?
H38Ba C38a H38C 109.5 . . ?
O28a N8a O27 118.0(16) . . ?
O28a N8a C38 126.8(17) . . ?
O27a N8a C38 114.5(15) . . ?
N9b C39b H39A 109.5 . . ?
N9b C39b H39B 109.5 . . ?
H39Ab C39b H39B 109.5 . . ?
N9b C39b H39C 109.5 . . ?
H39Ab C39b H39C 109.5 . . ?
H39Bb C39b H39C 109.5 . . ?
O30b N9b O29 117.9(15) . . ?
O30b N9b C39 121.6(17) . . ?
O29b N9b C39 115.0(15) . . ?
N10b C40b H40A 109.5 . . ?
N10b C40b H40B 109.5 . . ?
H40Ab C40b H40B 109.5 . . ?
N10b C40b H40C 109.5 . . ?
H40Ab C40b H40C 109.5 . . ?
H40Bb C40b H40C 109.5 . . ?
O32b N10b O31 117.2(14) . . ?
O32b N10b C40 123.2(15) . . ?
O31b N10b C40 118.6(14) . . ?

_refine_diff_density_max         2.186
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.138

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1(p-ClPhCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902262'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H154 Cl2 Mn6 N16 O56 V8'
_chemical_formula_weight         2948.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2732(7)
_cell_length_b                   16.3157(7)
_cell_length_c                   24.4982(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.457(2)
_cell_angle_gamma                90
_cell_volume                     6053.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.9827
_cell_measurement_theta_max      72.8376

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             3028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    11.050
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46675
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.263
_diffrn_reflns_theta_max         73.208
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12010
_reflns_number_gt                9863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+27.0805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12010
_refine_ls_number_parameters     731
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2019
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.46228(5) 0.35063(5) 0.47801(3) 0.02689(19) Uani 1 1 d . . . . .
MN2 Mn 0.35193(5) 0.47970(4) 0.43096(3) 0.02368(18) Uani 1 1 d . . . . .
MN3 Mn 0.44700(5) 0.49860(4) 0.54721(3) 0.02468(18) Uani 1 1 d . . . . .
V1 V 0.47044(6) 0.32200(5) 0.60820(4) 0.0306(2) Uani 1 1 d . . . . .
V2 V 0.32194(6) 0.63625(5) 0.34262(4) 0.0291(2) Uani 1 1 d . . . . .
V3 V 0.20988(6) 0.63165(6) 0.44452(4) 0.0332(2) Uani 1 1 d . . . . .
V4 V 0.65484(6) 0.32955(6) 0.44043(4) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.3671(3) 0.2767(2) 0.43394(18) 0.0442(10) Uani 1 1 d . . . . .
O2 O 0.2783(2) 0.3745(2) 0.39304(16) 0.0345(8) Uani 1 1 d . . . . .
O3 O 0.4610(2) 0.42915(19) 0.41953(13) 0.0247(7) Uani 1 1 d . . . . .
O4 O 0.3738(2) 0.4243(2) 0.49990(14) 0.0272(7) Uani 1 1 d . . . . .
O5 O 0.4519(2) 0.5634(2) 0.48230(15) 0.0296(7) Uani 1 1 d . . . . .
O6 O 0.4617(2) 0.2845(2) 0.54251(15) 0.0334(8) Uani 1 1 d . . . . .
O7 O 0.4465(2) 0.4245(2) 0.60724(15) 0.0319(8) Uani 1 1 d . . . . .
O8 O 0.4009(3) 0.2734(3) 0.64150(18) 0.0450(10) Uani 1 1 d . . . . .
O9 O 0.4187(2) 0.6960(2) 0.35543(17) 0.0367(9) Uani 1 1 d . . . . .
O10 O 0.3416(2) 0.5370(2) 0.36124(14) 0.0282(7) Uani 1 1 d . . . . .
O11 O 0.2843(3) 0.6406(2) 0.27794(17) 0.0426(10) Uani 1 1 d . . . . .
O12 O 0.2391(3) 0.6751(2) 0.38167(17) 0.0397(9) Uani 1 1 d . . . . .
O13 O 0.2460(2) 0.5331(2) 0.44810(16) 0.0328(8) Uani 1 1 d . . . . .
O14 O 0.1032(3) 0.6326(3) 0.4433(2) 0.0495(11) Uani 1 1 d . . . . .
O15 O 0.2591(3) 0.6889(2) 0.50130(18) 0.0418(9) Uani 1 1 d . . . . .
O16 O 0.3562(3) 0.5675(3) 0.57272(19) 0.0506(11) Uani 1 1 d . . . . .
O17 O 0.6855(4) 0.2853(4) 0.3873(2) 0.0724(16) Uani 1 1 d . . . . .
O18 O 0.5555(2) 0.2890(2) 0.45281(16) 0.0354(8) Uani 1 1 d . . . . .
C1 C 0.3006(4) 0.3015(3) 0.4015(2) 0.0356(12) Uani 1 1 d . . . . .
C2 C 0.2464(4) 0.2356(4) 0.3708(3) 0.0423(13) Uani 1 1 d . . . . .
C3 C 0.1793(4) 0.2561(4) 0.3295(3) 0.0545(18) Uani 1 1 d . . . . .
H3 H 0.166652 0.312241 0.321691 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1306(5) 0.1964(5) 0.2993(4) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.085132 0.210577 0.270644 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1499(6) 0.1156(5) 0.3121(5) 0.080(3) Uani 1 1 d . . . . .
C6 C 0.2155(7) 0.0935(5) 0.3507(5) 0.090(3) Uani 1 1 d . . . . .
H6 H 0.228609 0.037340 0.357838 0.108 Uiso 1 1 calc R U . . .
C7 C 0.2637(6) 0.1539(4) 0.3797(4) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.310739 0.138508 0.406999 0.087 Uiso 1 1 calc R U . . .
CL1 Cl 0.0870(2) 0.03885(16) 0.27511(19) 0.1396(15) Uani 1 1 d . . . . .
N101 N 0.4792(4) 0.3823(3) 0.2606(2) 0.0437(12) Uani 1 1 d . . . . .
C101 C 0.5493(5) 0.3574(5) 0.2248(3) 0.0592(19) Uani 1 1 d . . . . .
H10A H 0.532408 0.303775 0.207646 0.071 Uiso 1 1 calc R U . . .
H10B H 0.548975 0.397971 0.194670 0.071 Uiso 1 1 calc R U . . .
C102 C 0.6423(6) 0.3508(7) 0.2541(4) 0.093(4) Uani 1 1 d . . . . .
H10C H 0.682231 0.334622 0.227773 0.140 Uiso 1 1 calc R U . . .
H10D H 0.660779 0.403973 0.270289 0.140 Uiso 1 1 calc R U . . .
H10E H 0.644169 0.309535 0.283299 0.140 Uiso 1 1 calc R U . . .
C103 C 0.5039(5) 0.4608(4) 0.2920(2) 0.0430(14) Uani 1 1 d . . . . .
H10F H 0.458108 0.473014 0.316020 0.052 Uiso 1 1 calc R U . . .
H10G H 0.560438 0.452332 0.316069 0.052 Uiso 1 1 calc R U . . .
C104 C 0.5131(6) 0.5338(5) 0.2554(3) 0.065(2) Uani 1 1 d . . . . .
H10H H 0.529023 0.582301 0.278141 0.097 Uiso 1 1 calc R U . . .
H10I H 0.559400 0.522939 0.232105 0.097 Uiso 1 1 calc R U . . .
H10J H 0.456970 0.543641 0.232056 0.097 Uiso 1 1 calc R U . . .
C105 C 0.3939(4) 0.3912(4) 0.2213(3) 0.0467(15) Uani 1 1 d . . . . .
H10K H 0.402676 0.434180 0.193984 0.056 Uiso 1 1 calc R U . . .
H10L H 0.382465 0.339043 0.201006 0.056 Uiso 1 1 calc R U . . .
C106 C 0.3128(5) 0.4129(5) 0.2479(3) 0.065(2) Uani 1 1 d . . . . .
H10M H 0.261562 0.417270 0.219459 0.097 Uiso 1 1 calc R U . . .
H10N H 0.301984 0.370002 0.274227 0.097 Uiso 1 1 calc R U . . .
H10O H 0.322246 0.465381 0.267187 0.097 Uiso 1 1 calc R U . . .
C107 C 0.4685(6) 0.3193(4) 0.3050(3) 0.060(2) Uani 1 1 d . . . . .
H10P H 0.525076 0.314493 0.329594 0.072 Uiso 1 1 calc R U . . .
H10Q H 0.423493 0.339395 0.327494 0.072 Uiso 1 1 calc R U . . .
C108 C 0.4413(9) 0.2348(5) 0.2830(4) 0.097(4) Uani 1 1 d . . . . .
H10R H 0.435695 0.197754 0.313811 0.146 Uiso 1 1 calc R U . . .
H10S H 0.384499 0.238587 0.259407 0.146 Uiso 1 1 calc R U . . .
H10T H 0.486219 0.213651 0.261510 0.146 Uiso 1 1 calc R U . . .
N201 N 0.8402(4) 0.6004(5) 0.4061(4) 0.085(2) Uani 1 1 d . U . . .
C201 C 0.8202(9) 0.6056(11) 0.4636(7) 0.145(5) Uani 1 1 d . U . . .
H20A H 0.787337 0.555847 0.471928 0.173 Uiso 1 1 calc R U . . .
H20B H 0.781235 0.653379 0.466826 0.173 Uiso 1 1 calc R U . . .
C202 C 0.9066(12) 0.6144(15) 0.5092(7) 0.190(9) Uani 1 1 d . U . . .
H20C H 0.888227 0.617483 0.546020 0.286 Uiso 1 1 calc R U . . .
H20D H 0.945022 0.566666 0.507150 0.286 Uiso 1 1 calc R U . . .
H20E H 0.938911 0.664342 0.502041 0.286 Uiso 1 1 calc R U . . .
C203 C 0.8845(6) 0.6749(7) 0.3844(7) 0.117(5) Uani 1 1 d . U . . .
C204 C 0.8339(9) 0.7486(9) 0.3899(13) 0.248(13) Uani 1 1 d . U . . .
H20F H 0.864030 0.795393 0.375549 0.372 Uiso 1 1 calc R U . . .
H20G H 0.775036 0.742509 0.368912 0.372 Uiso 1 1 calc R U . . .
H20H H 0.828143 0.757811 0.428758 0.372 Uiso 1 1 calc R U . . .
C205 C 0.7514(5) 0.5823(7) 0.3726(6) 0.113(4) Uani 1 1 d . U . . .
H20I H 0.728443 0.530227 0.385825 0.136 Uiso 1 1 calc R U . . .
H20J H 0.709477 0.626271 0.379512 0.136 Uiso 1 1 calc R U . . .
C206 C 0.7536(11) 0.5758(15) 0.3114(8) 0.196(9) Uani 1 1 d . U . . .
H20K H 0.694086 0.564184 0.292986 0.294 Uiso 1 1 calc R U . . .
H20L H 0.774588 0.627663 0.297622 0.294 Uiso 1 1 calc R U . . .
H20M H 0.793588 0.531444 0.303946 0.294 Uiso 1 1 calc R U . . .
C207 C 0.9021(5) 0.5292(6) 0.4005(5) 0.087(3) Uani 1 1 d . U . . .
H20N H 0.958936 0.540954 0.423549 0.105 Uiso 1 1 calc R U . . .
H20O H 0.914016 0.526840 0.361791 0.105 Uiso 1 1 calc R U . . .
C208 C 0.8709(8) 0.4449(8) 0.4163(8) 0.138(6) Uani 1 1 d . U . . .
H20P H 0.915955 0.403971 0.411063 0.207 Uiso 1 1 calc R U . . .
H20Q H 0.860775 0.445339 0.455021 0.207 Uiso 1 1 calc R U . . .
H20R H 0.815699 0.431176 0.393048 0.207 Uiso 1 1 calc R U . . .
N301 N 0.8958(7) 0.1357(5) 0.4028(5) 0.113(3) Uani 1 1 d . U . . .
C301 C 0.8315(10) 0.0828(10) 0.3593(8) 0.145(5) Uani 1 1 d . U . . .
H30A H 0.848352 0.092569 0.322154 0.174 Uiso 1 1 calc R U . . .
H30B H 0.841827 0.023996 0.367890 0.174 Uiso 1 1 calc R U . . .
C302 C 0.7287(11) 0.1007(10) 0.3572(9) 0.164(7) Uani 1 1 d . U . . .
H30C H 0.695498 0.065365 0.329513 0.245 Uiso 1 1 calc R U . . .
H30D H 0.710331 0.089497 0.393362 0.245 Uiso 1 1 calc R U . . .
H30E H 0.716874 0.158272 0.347492 0.245 Uiso 1 1 calc R U . . .
C303 C 0.9870(9) 0.1037(10) 0.3998(9) 0.153(6) Uani 1 1 d . U . . .
H30F H 1.002447 0.113725 0.362359 0.184 Uiso 1 1 calc R U . . .
H30G H 1.029277 0.134878 0.426034 0.184 Uiso 1 1 calc R U . . .
C304 C 0.9971(16) 0.0197(13) 0.4118(9) 0.220(11) Uani 1 1 d . U . . .
H30H H 1.058074 0.003122 0.409061 0.329 Uiso 1 1 calc R U . . .
H30I H 0.983553 0.009224 0.449169 0.329 Uiso 1 1 calc R U . . .
H30J H 0.956689 -0.011955 0.385412 0.329 Uiso 1 1 calc R U . . .
C305 C 0.8706(9) 0.1266(10) 0.4582(7) 0.131(4) Uani 1 1 d . U . . .
H30K H 0.867053 0.067276 0.466088 0.157 Uiso 1 1 calc R U . . .
H30L H 0.810383 0.149382 0.457732 0.157 Uiso 1 1 calc R U . . .
C306 C 0.9296(12) 0.1661(10) 0.5056(9) 0.163(6) Uani 1 1 d . U . . .
H30M H 0.905546 0.155607 0.540137 0.245 Uiso 1 1 calc R U . . .
H30N H 0.989167 0.142946 0.507863 0.245 Uiso 1 1 calc R U . . .
H30O H 0.932259 0.225398 0.499472 0.245 Uiso 1 1 calc R U . . .
C307 C 0.8818(13) 0.2231(9) 0.3868(9) 0.169(6) Uani 1 1 d . U . . .
H30P H 0.930717 0.255678 0.406530 0.202 Uiso 1 1 calc R U . . .
H30Q H 0.826463 0.241922 0.399738 0.202 Uiso 1 1 calc R U . . .
C308 C 0.8761(11) 0.2432(9) 0.3227(9) 0.167(7) Uani 1 1 d . U . . .
H30R H 0.866893 0.302204 0.316913 0.251 Uiso 1 1 calc R U . . .
H30S H 0.931293 0.226843 0.309340 0.251 Uiso 1 1 calc R U . . .
H30T H 0.826704 0.213043 0.302526 0.251 Uiso 1 1 calc R U . . .
O401 O 0.8129(8) 0.9040(9) 0.4924(7) 0.205(8) Uani 1 1 d . . . . .
O402 O 0.7546(16) 0.9327(13) 0.4100(7) 0.305(14) Uani 1 1 d . . . . .
N401 N 0.7552(13) 0.8970(11) 0.4579(9) 0.192(9) Uani 1 1 d . . . . .
C401 C 0.6697(7) 0.8595(6) 0.4625(5) 0.086(3) Uani 1 1 d . . . . .
H40A H 0.632707 0.861671 0.426757 0.128 Uiso 1 1 calc R U . . .
H40B H 0.678314 0.802311 0.474145 0.128 Uiso 1 1 calc R U . . .
H40C H 0.640637 0.889521 0.489842 0.128 Uiso 1 1 calc R U . . .
O501 O 0.6881(8) 0.0673(7) 0.5084(7) 0.173(5) Uani 1 1 d . . . . .
O502 O 0.7525(13) 0.0888(8) 0.5878(8) 0.281(12) Uani 1 1 d . . . . .
N501 N 0.6884(10) 0.0994(7) 0.5569(8) 0.169(7) Uani 1 1 d . . . . .
C501 C 0.6302(6) 0.1620(4) 0.5618(4) 0.069(2) Uani 1 1 d . . . . .
H50A H 0.581550 0.158935 0.531553 0.103 Uiso 1 1 calc R U . . .
H50B H 0.606720 0.157213 0.597023 0.103 Uiso 1 1 calc R U . . .
H50C H 0.660722 0.214605 0.560260 0.103 Uiso 1 1 calc R U . . .
O601 O 0.0071(4) 0.0885(4) 0.8148(3) 0.089(2) Uani 1 1 d . . . . .
O602 O 0.0792(4) 0.0846(4) 0.7464(3) 0.089(2) Uani 1 1 d . . . . .
N601 N 0.0651(4) 0.0605(4) 0.7919(3) 0.0652(19) Uani 1 1 d . . . . .
C601 C 0.1230(5) -0.0018(4) 0.8195(3) 0.0581(19) Uani 1 1 d . . . . .
H60A H 0.166672 -0.018289 0.795664 0.087 Uiso 1 1 calc R U . . .
H60B H 0.153468 0.020551 0.854023 0.087 Uiso 1 1 calc R U . . .
H60C H 0.087932 -0.049535 0.827569 0.087 Uiso 1 1 calc R U . . .
O701 O 0.0340(6) 0.8064(6) 0.3622(4) 0.116(3) Uani 1 1 d . . . . .
O702 O 0.0370(5) 0.7088(5) 0.3021(4) 0.101(2) Uani 1 1 d . . . . .
N701 N 0.0670(6) 0.7738(6) 0.3246(4) 0.087(2) Uani 1 1 d . . . . .
C701 C 0.1406(6) 0.8140(6) 0.3042(5) 0.090(3) Uani 1 1 d . . . . .
H70A H 0.159951 0.781330 0.274447 0.136 Uiso 1 1 calc R U . . .
H70B H 0.122352 0.868507 0.290278 0.136 Uiso 1 1 calc R U . . .
H70C H 0.189402 0.819452 0.334199 0.136 Uiso 1 1 calc R U . . .
O801 O 0.4159(11) 0.0179(9) 0.3860(9) 0.116(8) Uani 0.48(2) 1 d . . P A -1
O803 O 0.477(2) 0.0162(16) 0.4720(10) 0.200(16) Uani 0.52(2) 1 d . . P A -2
O802 O 0.5417(9) -0.0111(6) 0.3938(5) 0.147(4) Uani 1 1 d . . . . .
N801 N 0.4932(9) 0.0379(7) 0.4128(9) 0.159(7) Uani 1 1 d . . . . .
C801 C 0.5192(8) 0.1171(6) 0.4159(5) 0.097(4) Uani 1 1 d . . . . .
H80A H 0.475044 0.149938 0.431749 0.146 Uiso 1 1 calc R U . . .
H80B H 0.576129 0.121357 0.439354 0.146 Uiso 1 1 calc R U . . .
H80C H 0.525315 0.137381 0.378969 0.146 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O18 1.910(4) . ?
MN1 O6 1.914(4) . ?
MN1 O3 1.920(3) . ?
MN1 O4 1.935(4) . ?
MN1 O5 2.073(3) 3_666 ?
MN1 O1 2.080(4) . ?
MN1 MN2 2.8461(10) . ?
MN1 MN3 2.9283(11) 3_666 ?
MN1 MN3 2.9766(11) . ?
MN2 O4 1.907(3) . ?
MN2 O3 1.912(3) . ?
MN2 O13 1.931(4) . ?
MN2 O10 1.936(4) . ?
MN2 O2 2.191(4) . ?
MN2 O5 2.298(3) . ?
MN2 MN3 3.0399(10) . ?
MN2 MN3 3.0685(10) 3_666 ?
MN3 O7 1.904(4) . ?
MN3 O5 1.920(4) . ?
MN3 O4 1.930(3) . ?
MN3 O3 1.931(3) 3_666 ?
MN3 O16 1.949(5) . ?
MN3 O5 2.055(4) 3_666 ?
MN3 MN1 2.9283(11) 3_666 ?
MN3 MN3 2.9910(16) 3_666 ?
MN3 MN2 3.0685(10) 3_666 ?
V1 O8 1.627(4) . ?
V1 O6 1.711(4) . ?
V1 O7 1.712(4) . ?
V1 O9 1.831(4) 3_666 ?
V2 O11 1.615(4) . ?
V2 O10 1.698(3) . ?
V2 O9 1.765(4) . ?
V2 O12 1.798(4) . ?
V3 O14 1.626(4) . ?
V3 O13 1.699(4) . ?
V3 O15 1.762(4) . ?
V3 O12 1.803(4) . ?
V4 O17 1.610(5) . ?
V4 O16 1.715(5) 3_666 ?
V4 O18 1.717(4) . ?
V4 O15 1.835(4) 3_666 ?
O1 C1 1.272(7) . ?
O2 C1 1.249(6) . ?
O3 MN3 1.931(3) 3_666 ?
O5 MN3 2.055(4) 3_666 ?
O5 MN1 2.073(3) 3_666 ?
O9 V1 1.831(4) 3_666 ?
O15 V4 1.835(4) 3_666 ?
O16 V4 1.715(5) 3_666 ?
C1 C2 1.498(8) . ?
C2 C7 1.372(9) . ?
C2 C3 1.384(9) . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.335(13) . ?
C5 CL1 1.756(8) . ?
C6 C7 1.371(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N101 C103 1.518(7) . ?
N101 C107 1.521(9) . ?
N101 C105 1.524(8) . ?
N101 C101 1.524(9) . ?
C101 C102 1.510(11) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.509(10) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.515(10) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.518(10) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N201 C201 1.482(17) . ?
N201 C207 1.516(12) . ?
N201 C203 1.520(11) . ?
N201 C205 1.521(13) . ?
C201 C202 1.62(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.444(18) . ?
C204 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C205 C206 1.51(2) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9800 . ?
C206 H20L 0.9800 . ?
C206 H20M 0.9800 . ?
C207 C208 1.522(14) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
N301 C305 1.467(19) . ?
N301 C307 1.487(16) . ?
N301 C303 1.498(14) . ?
N301 C301 1.60(2) . ?
C301 C302 1.59(2) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C303 C304 1.41(2) . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C304 H30J 0.9800 . ?
C305 C306 1.52(2) . ?
C305 H30K 0.9900 . ?
C305 H30L 0.9900 . ?
C306 H30M 0.9800 . ?
C306 H30N 0.9800 . ?
C306 H30O 0.9800 . ?
C307 C308 1.59(3) . ?
C307 H30P 0.9900 . ?
C307 H30Q 0.9900 . ?
C308 H30R 0.9800 . ?
C308 H30S 0.9800 . ?
C308 H30T 0.9800 . ?
O401 N401 1.14(2) . ?
O402 N401 1.31(2) . ?
N401 C401 1.460(16) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
O501 N501 1.298(19) . ?
O502 N501 1.170(15) . ?
N501 C501 1.369(15) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
O601 N601 1.198(9) . ?
O602 N601 1.227(10) . ?
N601 C601 1.456(9) . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
O701 N701 1.227(12) . ?
O702 N701 1.254(11) . ?
N701 C701 1.445(13) . ?
C701 H70A 0.9800 . ?
C701 H70B 0.9800 . ?
C701 H70C 0.9800 . ?
O801 N801 1.32(2) . ?
O803 N801 1.54(2) . ?
O802 N801 1.223(14) . ?
N801 C801 1.350(14) . ?
C801 H80A 0.9800 . ?
C801 H80B 0.9800 . ?
C801 H80C 0.9800 . ?

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
O18 MN1 O6 93.06(17) . . ?
O18 MN1 O3 92.62(16) . . ?
O6 MN1 O3 172.43(15) . . ?
O18 MN1 O4 173.24(16) . . ?
O6 MN1 O4 92.49(16) . . ?
O3 MN1 O4 81.52(14) . . ?
O18 MN1 O5 93.15(15) . 3_666 ?
O6 MN1 O5 93.70(14) . 3_666 ?
O3 MN1 O5 80.99(14) . 3_666 ?
O4 MN1 O5 82.63(14) . 3_666 ?
O18 MN1 O1 91.56(17) . . ?
O6 MN1 O1 91.37(16) . . ?
O3 MN1 O1 93.48(15) . . ?
O4 MN1 O1 92.17(15) . . ?
O5 MN1 O1 172.89(14) 3_666 . ?
O18 MN1 MN2 133.29(12) . . ?
O6 MN1 MN2 133.29(12) . . ?
O3 MN1 MN2 41.93(10) . . ?
O4 MN1 MN2 41.81(10) . . ?
O5 MN1 MN2 89.70(10) 3_666 . ?
O1 MN1 MN2 83.19(11) . . ?
O18 MN1 MN3 88.91(12) . 3_666 ?
O6 MN1 MN3 134.49(11) . 3_666 ?
O3 MN1 MN3 40.66(10) . 3_666 ?
O4 MN1 MN3 84.45(10) . 3_666 ?
O5 MN1 MN3 40.82(10) 3_666 3_666 ?
O1 MN1 MN3 134.06(12) . 3_666 ?
MN2 MN1 MN3 64.18(3) . 3_666 ?
O18 MN1 MN3 136.71(11) . . ?
O6 MN1 MN3 88.75(12) . . ?
O3 MN1 MN3 83.68(10) . . ?
O4 MN1 MN3 39.58(10) . . ?
O5 MN1 MN3 43.61(10) 3_666 . ?
O1 MN1 MN3 131.67(12) . . ?
MN2 MN1 MN3 62.90(3) . . ?
MN3 MN1 MN3 60.86(3) 3_666 . ?
O4 MN2 O3 82.49(15) . . ?
O4 MN2 O13 94.40(16) . . ?
O3 MN2 O13 175.59(15) . . ?
O4 MN2 O10 174.60(15) . . ?
O3 MN2 O10 92.96(15) . . ?
O13 MN2 O10 89.98(15) . . ?
O4 MN2 O2 91.47(14) . . ?
O3 MN2 O2 90.52(14) . . ?
O13 MN2 O2 92.68(15) . . ?
O10 MN2 O2 91.49(14) . . ?
O4 MN2 O5 76.67(13) . . ?
O3 MN2 O5 78.88(13) . . ?
O13 MN2 O5 97.40(14) . . ?
O10 MN2 O5 99.65(13) . . ?
O2 MN2 O5 164.93(13) . . ?
O4 MN2 MN1 42.60(11) . . ?
O3 MN2 MN1 42.15(10) . . ?
O13 MN2 MN1 135.60(12) . . ?
O10 MN2 MN1 133.70(11) . . ?
O2 MN2 MN1 80.60(10) . . ?
O5 MN2 MN1 84.37(9) . . ?
O4 MN2 MN3 37.87(10) . . ?
O3 MN2 MN3 82.05(10) . . ?
O13 MN2 MN3 93.58(11) . . ?
O10 MN2 MN3 138.75(10) . . ?
O2 MN2 MN3 129.28(10) . . ?
O5 MN2 MN3 39.13(9) . . ?
MN1 MN2 MN3 60.65(3) . . ?
O4 MN2 MN3 81.02(10) . 3_666 ?
O3 MN2 MN3 37.24(10) . 3_666 ?
O13 MN2 MN3 139.29(11) . 3_666 ?
O10 MN2 MN3 93.60(10) . 3_666 ?
O2 MN2 MN3 127.68(10) . 3_666 ?
O5 MN2 MN3 42.04(9) . 3_666 ?
MN1 MN2 MN3 59.21(2) . 3_666 ?
MN3 MN2 MN3 58.63(3) . 3_666 ?
O7 MN3 O5 173.75(16) . . ?
O7 MN3 O4 90.28(15) . . ?
O5 MN3 O4 86.01(15) . . ?
O7 MN3 O3 97.90(15) . 3_666 ?
O5 MN3 O3 84.77(14) . 3_666 ?
O4 MN3 O3 165.80(15) . 3_666 ?
O7 MN3 O16 92.52(17) . . ?
O5 MN3 O16 93.07(17) . . ?
O4 MN3 O16 100.02(17) . . ?
O3 MN3 O16 91.24(17) 3_666 . ?
O7 MN3 O5 92.16(15) . 3_666 ?
O5 MN3 O5 82.43(15) . 3_666 ?
O4 MN3 O5 83.25(14) . 3_666 ?
O3 MN3 O5 84.86(14) 3_666 3_666 ?
O16 MN3 O5 174.28(16) . 3_666 ?
O7 MN3 MN1 138.22(11) . 3_666 ?
O5 MN3 MN1 44.92(10) . 3_666 ?
O4 MN3 MN1 130.83(11) . 3_666 ?
O3 MN3 MN1 40.37(10) 3_666 3_666 ?
O16 MN3 MN1 87.66(13) . 3_666 ?
O5 MN3 MN1 86.66(10) 3_666 3_666 ?
O7 MN3 MN1 86.18(12) . . ?
O5 MN3 MN1 87.75(11) . . ?
O4 MN3 MN1 39.71(10) . . ?
O3 MN3 MN1 128.96(10) 3_666 . ?
O16 MN3 MN1 139.62(14) . . ?
O5 MN3 MN1 44.10(10) 3_666 . ?
MN1 MN3 MN1 119.14(3) 3_666 . ?
O7 MN3 MN3 131.59(12) . 3_666 ?
O5 MN3 MN3 42.92(11) . 3_666 ?
O4 MN3 MN3 82.79(11) . 3_666 ?
O3 MN3 MN3 83.10(10) 3_666 3_666 ?
O16 MN3 MN3 135.89(13) . 3_666 ?
O5 MN3 MN3 39.50(10) 3_666 3_666 ?
MN1 MN3 MN3 60.37(3) 3_666 3_666 ?
MN1 MN3 MN3 58.77(3) . 3_666 ?
O7 MN3 MN2 127.56(11) . . ?
O5 MN3 MN2 49.07(10) . . ?
O4 MN3 MN2 37.33(10) . . ?
O3 MN3 MN2 133.63(10) 3_666 . ?
O16 MN3 MN2 94.92(13) . . ?
O5 MN3 MN2 84.82(10) 3_666 . ?
MN1 MN3 MN2 93.96(3) 3_666 . ?
MN1 MN3 MN2 56.45(2) . . ?
MN3 MN3 MN2 61.16(3) 3_666 . ?
O7 MN3 MN2 92.47(11) . 3_666 ?
O5 MN3 MN2 86.28(10) . 3_666 ?
O4 MN3 MN2 131.72(11) . 3_666 ?
O3 MN3 MN2 36.81(10) 3_666 3_666 ?
O16 MN3 MN2 127.95(14) . 3_666 ?
O5 MN3 MN2 48.49(10) 3_666 3_666 ?
MN1 MN3 MN2 56.61(2) 3_666 3_666 ?
MN1 MN3 MN2 92.41(3) . 3_666 ?
MN3 MN3 MN2 60.20(3) 3_666 3_666 ?
MN2 MN3 MN2 121.36(3) . 3_666 ?
O8 V1 O6 108.7(2) . . ?
O8 V1 O7 109.3(2) . . ?
O6 V1 O7 110.27(17) . . ?
O8 V1 O9 107.46(19) . 3_666 ?
O6 V1 O9 110.76(19) . 3_666 ?
O7 V1 O9 110.26(17) . 3_666 ?
O11 V2 O10 109.49(19) . . ?
O11 V2 O9 109.5(2) . . ?
O10 V2 O9 111.34(17) . . ?
O11 V2 O12 108.7(2) . . ?
O10 V2 O12 107.77(18) . . ?
O9 V2 O12 110.0(2) . . ?
O14 V3 O13 109.1(2) . . ?
O14 V3 O15 109.5(2) . . ?
O13 V3 O15 111.05(18) . . ?
O14 V3 O12 109.8(2) . . ?
O13 V3 O12 107.54(19) . . ?
O15 V3 O12 109.8(2) . . ?
O17 V4 O16 108.6(3) . 3_666 ?
O17 V4 O18 109.0(3) . . ?
O16 V4 O18 110.04(19) 3_666 . ?
O17 V4 O15 107.5(2) . 3_666 ?
O16 V4 O15 110.5(2) 3_666 3_666 ?
O18 V4 O15 111.0(2) . 3_666 ?
C1 O1 MN1 126.0(4) . . ?
C1 O2 MN2 124.3(3) . . ?
MN2 O3 MN1 95.92(15) . . ?
MN2 O3 MN3 105.96(15) . 3_666 ?
MN1 O3 MN3 98.97(14) . 3_666 ?
MN2 O4 MN3 104.80(16) . . ?
MN2 O4 MN1 95.59(16) . . ?
MN3 O4 MN1 100.71(15) . . ?
MN3 O5 MN3 97.57(15) . 3_666 ?
MN3 O5 MN1 94.26(15) . 3_666 ?
MN3 O5 MN1 92.28(13) 3_666 3_666 ?
MN3 O5 MN2 91.79(13) . . ?
MN3 O5 MN2 89.47(14) 3_666 . ?
MN1 O5 MN2 173.42(18) 3_666 . ?
V1 O6 MN1 124.5(2) . . ?
V1 O7 MN3 127.5(2) . . ?
V2 O9 V1 134.2(2) . 3_666 ?
V2 O10 MN2 133.5(2) . . ?
V2 O12 V3 125.8(2) . . ?
V3 O13 MN2 133.7(2) . . ?
V3 O15 V4 135.7(2) . 3_666 ?
V4 O16 MN3 124.1(2) 3_666 . ?
V4 O18 MN1 124.5(2) . . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 118.7(5) . . ?
O1 C1 C2 115.5(5) . . ?
C7 C2 C3 117.4(6) . . ?
C7 C2 C1 122.4(6) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C6 C5 C4 122.5(7) . . ?
C6 C5 CL1 118.9(7) . . ?
C4 C5 CL1 118.6(7) . . ?
C5 C6 C7 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 122.5(8) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 H7 118.8 . . ?
C103 N101 C107 104.5(4) . . ?
C103 N101 C105 112.0(5) . . ?
C107 N101 C105 110.7(6) . . ?
C103 N101 C101 111.8(5) . . ?
C107 N101 C101 112.5(6) . . ?
C105 N101 C101 105.6(5) . . ?
C102 C101 N101 115.6(6) . . ?
C102 C101 H10A 108.4 . . ?
N101 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
N101 C101 H10B 108.4 . . ?
H10A C101 H10B 107.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 N101 113.6(5) . . ?
C104 C103 H10F 108.8 . . ?
N101 C103 H10F 108.8 . . ?
C104 C103 H10G 108.8 . . ?
N101 C103 H10G 108.8 . . ?
H10F C103 H10G 107.7 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C106 C105 N101 115.5(5) . . ?
C106 C105 H10K 108.4 . . ?
N101 C105 H10K 108.4 . . ?
C106 C105 H10L 108.4 . . ?
N101 C105 H10L 108.4 . . ?
H10K C105 H10L 107.5 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C108 C107 N101 114.1(6) . . ?
C108 C107 H10P 108.7 . . ?
N101 C107 H10P 108.7 . . ?
C108 C107 H10Q 108.7 . . ?
N101 C107 H10Q 108.7 . . ?
H10P C107 H10Q 107.6 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C201 N201 C207 109.8(9) . . ?
C201 N201 C203 116.2(12) . . ?
C207 N201 C203 105.7(7) . . ?
C201 N201 C205 104.2(9) . . ?
C207 N201 C205 109.0(9) . . ?
C203 N201 C205 111.9(8) . . ?
N201 C201 C202 114.2(10) . . ?
N201 C201 H20A 108.7 . . ?
C202 C201 H20A 108.7 . . ?
N201 C201 H20B 108.7 . . ?
C202 C201 H20B 108.7 . . ?
H20A C201 H20B 107.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 N201 111.4(9) . . ?
C203 C204 H20F 109.5 . . ?
C203 C204 H20G 109.5 . . ?
H20F C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
H20F C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C206 C205 N201 114.7(9) . . ?
C206 C205 H20I 108.6 . . ?
N201 C205 H20I 108.6 . . ?
C206 C205 H20J 108.6 . . ?
N201 C205 H20J 108.6 . . ?
H20I C205 H20J 107.6 . . ?
C205 C206 H20K 109.5 . . ?
C205 C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C205 C206 H20M 109.5 . . ?
H20K C206 H20M 109.5 . . ?
H20L C206 H20M 109.5 . . ?
N201 C207 C208 116.7(7) . . ?
N201 C207 H20N 108.1 . . ?
C208 C207 H20N 108.1 . . ?
N201 C207 H20O 108.1 . . ?
C208 C207 H20O 108.1 . . ?
H20N C207 H20O 107.3 . . ?
C207 C208 H20P 109.5 . . ?
C207 C208 H20Q 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
C207 C208 H20R 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
C305 N301 C307 107.1(12) . . ?
C305 N301 C303 111.6(13) . . ?
C307 N301 C303 115.1(12) . . ?
C305 N301 C301 110.4(10) . . ?
C307 N301 C301 106.7(13) . . ?
C303 N301 C301 105.9(10) . . ?
C302 C301 N301 116.0(14) . . ?
C302 C301 H30A 108.3 . . ?
N301 C301 H30A 108.3 . . ?
C302 C301 H30B 108.3 . . ?
N301 C301 H30B 108.3 . . ?
H30A C301 H30B 107.4 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C304 C303 N301 114.0(16) . . ?
C304 C303 H30F 108.8 . . ?
N301 C303 H30F 108.7 . . ?
C304 C303 H30G 108.8 . . ?
N301 C303 H30G 108.7 . . ?
H30F C303 H30G 107.6 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
N301 C305 C306 117.6(13) . . ?
N301 C305 H30K 107.9 . . ?
C306 C305 H30K 107.9 . . ?
N301 C305 H30L 107.9 . . ?
C306 C305 H30L 107.9 . . ?
H30K C305 H30L 107.2 . . ?
C305 C306 H30M 109.5 . . ?
C305 C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
C305 C306 H30O 109.5 . . ?
H30M C306 H30O 109.5 . . ?
H30N C306 H30O 109.5 . . ?
N301 C307 C308 116.4(16) . . ?
N301 C307 H30P 108.2 . . ?
C308 C307 H30P 108.2 . . ?
N301 C307 H30Q 108.2 . . ?
C308 C307 H30Q 108.2 . . ?
H30P C307 H30Q 107.3 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
H30R C308 H30T 109.5 . . ?
H30S C308 H30T 109.5 . . ?
O401 N401 O402 122.2(16) . . ?
O401 N401 C401 127(2) . . ?
O402 N401 C401 111(2) . . ?
N401 C401 H40A 109.5 . . ?
N401 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
N401 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
O502 N501 O501 115.8(19) . . ?
O502 N501 C501 123.5(17) . . ?
O501 N501 C501 117.1(12) . . ?
N501 C501 H50A 109.5 . . ?
N501 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
N501 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
O601 N601 O602 122.0(8) . . ?
O601 N601 C601 119.3(8) . . ?
O602 N601 C601 118.6(8) . . ?
N601 C601 H60A 109.5 . . ?
N601 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
N601 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
O701 N701 O702 122.3(10) . . ?
O701 N701 C701 118.4(10) . . ?
O702 N701 C701 119.2(11) . . ?
N701 C701 H70A 109.5 . . ?
N701 C701 H70B 109.5 . . ?
H70A C701 H70B 109.5 . . ?
N701 C701 H70C 109.5 . . ?
H70A C701 H70C 109.5 . . ?
H70B C701 H70C 109.5 . . ?
O802 N801 O801 101.3(16) . . ?
O802 N801 C801 117.3(13) . . ?
O801 N801 C801 120.3(14) . . ?
O802 N801 O803 112.7(18) . . ?
C801 N801 O803 104.4(16) . . ?
N801 C801 H80A 109.5 . . ?
N801 C801 H80B 109.5 . . ?
H80A C801 H80B 109.5 . . ?
N801 C801 H80C 109.5 . . ?
H80A C801 H80C 109.5 . . ?
H80B C801 H80C 109.5 . . ?

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.127

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1(p-NO2PhCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902264'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H73 Mn3 N7 O26 V4'
_chemical_formula_weight         1364.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2949(4)
_cell_length_b                   16.3939(4)
_cell_length_c                   24.2876(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.3330(10)
_cell_angle_gamma                90
_cell_volume                     6052.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9258
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      72.52

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             2804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.575
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50892
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         72.595
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11922
_reflns_number_gt                9413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+8.5597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11922
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.46266(4) 0.65172(4) 0.47850(3) 0.02316(17) Uani 1 1 d . . . . .
MN2 Mn 0.35453(4) 0.52292(4) 0.43017(3) 0.02256(17) Uani 1 1 d . . . . .
MN3 Mn 0.55252(4) 0.49793(4) 0.45368(3) 0.02072(16) Uani 1 1 d . . . . .
V1 V 0.53141(5) 0.32414(5) 0.39013(3) 0.02801(19) Uani 1 1 d . . . . .
V2 V 0.32628(5) 0.36898(5) 0.33981(3) 0.0303(2) Uani 1 1 d . . . . .
V3 V 0.21028(5) 0.37241(5) 0.44175(4) 0.0329(2) Uani 1 1 d . . . . .
V4 V 0.34186(5) 0.33237(5) 0.55714(4) 0.0322(2) Uani 1 1 d . . . . .
O1 O 0.3682(2) 0.7273(2) 0.43214(15) 0.0375(8) Uani 1 1 d . . . . .
O2 O 0.2812(2) 0.62840(19) 0.39325(14) 0.0337(7) Uani 1 1 d . . . . .
O3 O 0.37435(19) 0.57636(18) 0.50049(12) 0.0241(6) Uani 1 1 d . . . . .
O4 O 0.46508(19) 0.57265(17) 0.41983(12) 0.0227(6) Uani 1 1 d . . . . .
O5 O 0.54696(19) 0.56003(18) 0.52027(12) 0.0255(6) Uani 1 1 d . . . . .
O6 O 0.5396(2) 0.28403(19) 0.45576(13) 0.0306(7) Uani 1 1 d . . . . .
O7 O 0.5554(2) 0.42679(19) 0.39219(13) 0.0287(7) Uani 1 1 d . . . . .
O8 O 0.6017(2) 0.2778(2) 0.35510(16) 0.0427(9) Uani 1 1 d . . . . .
O9 O 0.4211(2) 0.30799(19) 0.35388(14) 0.0337(7) Uani 1 1 d . . . . .
O10 O 0.3463(2) 0.46746(19) 0.35929(13) 0.0293(7) Uani 1 1 d . . . . .
O11 O 0.2934(3) 0.3665(2) 0.27429(16) 0.0470(9) Uani 1 1 d . . . . .
O12 O 0.2404(2) 0.3313(2) 0.37781(17) 0.0418(8) Uani 1 1 d . . . . .
O13 O 0.2465(2) 0.4703(2) 0.44632(14) 0.0321(7) Uani 1 1 d . . . . .
O14 O 0.1044(2) 0.3716(3) 0.44065(19) 0.0485(10) Uani 1 1 d . . . . .
O15 O 0.2588(2) 0.3144(2) 0.49844(16) 0.0394(8) Uani 1 1 d . . . . .
O16 O 0.3555(2) 0.4358(2) 0.56913(15) 0.0342(7) Uani 1 1 d . . . . .
O17 O 0.3073(3) 0.2898(3) 0.61117(18) 0.0534(10) Uani 1 1 d . . . . .
O18 O 0.4397(2) 0.28884(19) 0.54556(14) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.3033(3) 0.7010(3) 0.4010(2) 0.0336(10) Uani 1 1 d . . . . .
C2 C 0.2492(12) 0.7641(13) 0.3686(6) 0.024(3) Uani 0.500(4) 1 d . . P A 1
C3 C 0.1785(11) 0.7378(11) 0.3279(7) 0.030(3) Uani 0.500(4) 1 d . . P A 1
H3 H 0.165789 0.681252 0.324260 0.036 Uiso 0.500(4) 1 calc R U P A 1
C4 C 0.1303(10) 0.7910(8) 0.2951(7) 0.040(3) Uani 0.500(4) 1 d . . P A 1
H4 H 0.082491 0.773064 0.269686 0.048 Uiso 0.500(4) 1 calc R U P A 1
C5 C 0.1530(10) 0.8743(9) 0.2996(6) 0.046(3) Uani 0.500(4) 1 d . . P A 1
C6 C 0.2214(12) 0.9050(10) 0.3364(6) 0.056(4) Uani 0.500(4) 1 d . . P A 1
H6 H 0.232982 0.961907 0.338881 0.067 Uiso 0.500(4) 1 calc R U P A 1
C7 C 0.2744(14) 0.8469(12) 0.3707(8) 0.052(4) Uani 0.500(4) 1 d . . P A 1
H7 H 0.324858 0.864275 0.394096 0.062 Uiso 0.500(4) 1 calc R U P A 1
N1 N 0.1026(10) 0.9346(9) 0.2627(6) 0.068(4) Uani 0.500(4) 1 d . . P A 1
O19 O 0.1282(10) 1.0062(8) 0.2663(6) 0.086(4) Uani 0.500(4) 1 d . . P A 1
O20 O 0.0348(11) 0.9044(10) 0.2322(6) 0.071(4) Uani 0.500(4) 1 d . . P A 1
C2B C 0.243(2) 0.767(2) 0.3715(14) 0.083(6) Uani 0.500(4) 1 d . U P A 2
C3B C 0.186(2) 0.750(2) 0.3333(14) 0.085(6) Uani 0.500(4) 1 d . U P A 2
H3B H 0.179695 0.694520 0.321618 0.102 Uiso 0.500(4) 1 calc R U P A 2
C4B C 0.1279(19) 0.8102(18) 0.3053(13) 0.096(5) Uani 0.500(4) 1 d . U P A 2
H4B H 0.085068 0.795610 0.275597 0.115 Uiso 0.500(4) 1 calc R U P A 2
C5B C 0.1366(16) 0.8842(14) 0.3221(13) 0.103(5) Uani 0.500(4) 1 d . U P A 2
C6B C 0.1942(14) 0.9026(12) 0.3609(12) 0.099(5) Uani 0.500(4) 1 d . U P A 2
H6B H 0.199673 0.957734 0.372828 0.119 Uiso 0.500(4) 1 calc R U P A 2
C7B C 0.2489(16) 0.8452(16) 0.3862(13) 0.091(5) Uani 0.500(4) 1 d . U P A 2
H7B H 0.292644 0.861336 0.414947 0.110 Uiso 0.500(4) 1 calc R U P A 2
N1B N 0.0747(14) 0.9431(12) 0.2949(12) 0.123(5) Uani 0.500(4) 1 d . U P A 2
O19B O 0.0802(15) 1.0064(10) 0.3051(12) 0.159(7) Uani 0.500(4) 1 d . U P A 2
O20B O 0.0305(18) 0.9268(13) 0.2536(12) 0.139(7) Uani 0.500(4) 1 d . U P A 2
N2 N 0.4860(12) 0.6153(12) 0.2598(10) 0.031(3) Uani 0.500(4) 1 d D U P A 1
C8 C 0.5095(18) 0.5333(13) 0.2874(11) 0.029(5) Uani 0.500(4) 1 d D U P A 1
H8A H 0.568288 0.538245 0.308672 0.035 Uiso 0.500(4) 1 calc R U P A 1
H8B H 0.466777 0.521957 0.314225 0.035 Uiso 0.500(4) 1 calc R U P A 1
C9 C 0.511(2) 0.4617(18) 0.2494(16) 0.033(5) Uani 0.500(4) 1 d D U P A 1
H9A H 0.526502 0.412467 0.271108 0.050 Uiso 0.500(4) 1 calc R U P A 1
H9B H 0.452420 0.454706 0.228830 0.050 Uiso 0.500(4) 1 calc R U P A 1
H9C H 0.554226 0.471041 0.223261 0.050 Uiso 0.500(4) 1 calc R U P A 1
C10 C 0.3991(13) 0.612(2) 0.2218(11) 0.035(4) Uani 0.500(4) 1 d D U P A 1
H10A H 0.389141 0.665309 0.203526 0.043 Uiso 0.500(4) 1 calc R U P A 1
H10B H 0.405263 0.570836 0.192418 0.043 Uiso 0.500(4) 1 calc R U P A 1
C11 C 0.3188(10) 0.5904(14) 0.2496(9) 0.040(4) Uani 0.500(4) 1 d D U P A 1
H11A H 0.267026 0.589604 0.221906 0.060 Uiso 0.500(4) 1 calc R U P A 1
H11B H 0.326615 0.536464 0.266837 0.060 Uiso 0.500(4) 1 calc R U P A 1
H11C H 0.310449 0.631198 0.277976 0.060 Uiso 0.500(4) 1 calc R U P A 1
C12 C 0.4756(16) 0.6777(14) 0.3078(10) 0.044(4) Uani 0.500(4) 1 d D U P A 1
H12A H 0.531786 0.681580 0.332168 0.052 Uiso 0.500(4) 1 calc R U P A 1
H12B H 0.429852 0.657921 0.330403 0.052 Uiso 0.500(4) 1 calc R U P A 1
C13 C 0.4483(18) 0.7674(13) 0.2829(13) 0.065(6) Uani 0.500(4) 1 d D U P A 1
H13A H 0.442205 0.805298 0.313397 0.097 Uiso 0.500(4) 1 calc R U P A 1
H13B H 0.494055 0.787248 0.260963 0.097 Uiso 0.500(4) 1 calc R U P A 1
H13C H 0.392263 0.763623 0.259201 0.097 Uiso 0.500(4) 1 calc R U P A 1
C14 C 0.5557(16) 0.6480(17) 0.2247(10) 0.044(5) Uani 0.500(4) 1 d D U P A 1
H14A H 0.539563 0.704665 0.213645 0.053 Uiso 0.500(4) 1 calc R U P A 1
H14B H 0.553174 0.615104 0.190412 0.053 Uiso 0.500(4) 1 calc R U P A 1
C15 C 0.6528(17) 0.648(3) 0.2524(12) 0.086(11) Uani 0.500(4) 1 d D U P A 1
H15A H 0.691294 0.670395 0.226317 0.129 Uiso 0.500(4) 1 calc R U P A 1
H15B H 0.657232 0.682328 0.285775 0.129 Uiso 0.500(4) 1 calc R U P A 1
H15C H 0.670890 0.592457 0.262462 0.129 Uiso 0.500(4) 1 calc R U P A 1
N2B N 0.5007(18) 0.6240(16) 0.2613(12) 0.053(5) Uani 0.500(4) 1 d . U P A 2
C8B C 0.517(3) 0.5452(18) 0.2932(14) 0.043(6) Uani 0.500(4) 1 d . U P A 2
H8B1 H 0.466185 0.534864 0.314521 0.052 Uiso 0.500(4) 1 calc R U P A 2
H8B2 H 0.569800 0.551493 0.320095 0.052 Uiso 0.500(4) 1 calc R U P A 2
C9B C 0.529(2) 0.471(2) 0.2560(17) 0.045(7) Uani 0.500(4) 1 d . U P A 2
H9B1 H 0.539015 0.422034 0.279038 0.068 Uiso 0.500(4) 1 calc R U P A 2
H9B2 H 0.476058 0.463445 0.229859 0.068 Uiso 0.500(4) 1 calc R U P A 2
H9B3 H 0.579759 0.480087 0.235438 0.068 Uiso 0.500(4) 1 calc R U P A 2
C10B C 0.416(2) 0.619(3) 0.2237(15) 0.061(6) Uani 0.500(4) 1 d . U P A 2
H10C H 0.408486 0.668848 0.201157 0.073 Uiso 0.500(4) 1 calc R U P A 2
H10D H 0.419404 0.571915 0.198106 0.073 Uiso 0.500(4) 1 calc R U P A 2
C11B C 0.341(2) 0.608(2) 0.2540(17) 0.100(10) Uani 0.500(4) 1 d . U P A 2
H11D H 0.287124 0.604906 0.227847 0.150 Uiso 0.500(4) 1 calc R U P A 2
H11E H 0.347221 0.557795 0.275788 0.150 Uiso 0.500(4) 1 calc R U P A 2
H11F H 0.336304 0.654722 0.278839 0.150 Uiso 0.500(4) 1 calc R U P A 2
C12B C 0.500(2) 0.6861(17) 0.3040(12) 0.060(6) Uani 0.500(4) 1 d . U P A 2
H12C H 0.451740 0.672569 0.326693 0.072 Uiso 0.500(4) 1 calc R U P A 2
H12D H 0.555704 0.682137 0.328543 0.072 Uiso 0.500(4) 1 calc R U P A 2
C13B C 0.489(2) 0.7672(18) 0.2869(13) 0.080(8) Uani 0.500(4) 1 d . U P A 2
H13D H 0.489380 0.802547 0.319479 0.121 Uiso 0.500(4) 1 calc R U P A 2
H13E H 0.537028 0.782731 0.265576 0.121 Uiso 0.500(4) 1 calc R U P A 2
H13F H 0.432621 0.773122 0.263718 0.121 Uiso 0.500(4) 1 calc R U P A 2
C14B C 0.566(3) 0.635(2) 0.2223(14) 0.065(7) Uani 0.500(4) 1 d . U P A 2
H14C H 0.565590 0.586848 0.197810 0.077 Uiso 0.500(4) 1 calc R U P A 2
H14D H 0.549852 0.683460 0.198812 0.077 Uiso 0.500(4) 1 calc R U P A 2
C15B C 0.651(2) 0.646(2) 0.2508(14) 0.087(10) Uani 0.500(4) 1 d . U P A 2
H15D H 0.693622 0.653420 0.223926 0.130 Uiso 0.500(4) 1 calc R U P A 2
H15E H 0.651264 0.694322 0.274617 0.130 Uiso 0.500(4) 1 calc R U P A 2
H15F H 0.666980 0.597848 0.273617 0.130 Uiso 0.500(4) 1 calc R U P A 2
N3 N 0.8466(11) 0.4039(13) 0.4173(7) 0.071(6) Uani 0.500(4) 1 d D . P A 1
C16 C 0.7545(13) 0.4102(16) 0.3907(10) 0.073(6) Uani 0.500(4) 1 d D . P A 1
H16A H 0.726888 0.458679 0.405795 0.088 Uiso 0.500(4) 1 calc R U P A 1
H16B H 0.721572 0.361614 0.401066 0.088 Uiso 0.500(4) 1 calc R U P A 1
C17 C 0.7451(14) 0.4166(19) 0.3292(10) 0.078(8) Uani 0.500(4) 1 d D . P A 1
H17A H 0.682593 0.420507 0.315326 0.117 Uiso 0.500(4) 1 calc R U P A 1
H17B H 0.775883 0.465440 0.318294 0.117 Uiso 0.500(4) 1 calc R U P A 1
H17C H 0.770556 0.368163 0.313555 0.117 Uiso 0.500(4) 1 calc R U P A 1
C18 C 0.9019(19) 0.4735(19) 0.3996(16) 0.111(14) Uani 0.500(4) 1 d D . P A 1
H18A H 0.960984 0.470021 0.420672 0.134 Uiso 0.500(4) 1 calc R U P A 1
H18B H 0.909172 0.466648 0.359918 0.134 Uiso 0.500(4) 1 calc R U P A 1
C19 C 0.865(3) 0.557(2) 0.408(3) 0.19(3) Uani 0.500(4) 1 d D . P A 1
H19A H 0.904912 0.598429 0.395414 0.289 Uiso 0.500(4) 1 calc R U P A 1
H19B H 0.807236 0.562166 0.386389 0.289 Uiso 0.500(4) 1 calc R U P A 1
H19C H 0.859156 0.565547 0.447270 0.289 Uiso 0.500(4) 1 calc R U P A 1
C20 C 0.8323(12) 0.4054(18) 0.4752(8) 0.078(8) Uani 0.500(4) 1 d D . P A 1
H20A H 0.793517 0.359123 0.482207 0.094 Uiso 0.500(4) 1 calc R U P A 1
H20B H 0.800194 0.456194 0.482113 0.094 Uiso 0.500(4) 1 calc R U P A 1
C21 C 0.9123(15) 0.401(3) 0.5165(11) 0.098(10) Uani 0.500(4) 1 d D . P A 1
H21A H 0.894625 0.402698 0.554055 0.148 Uiso 0.500(4) 1 calc R U P A 1
H21B H 0.944031 0.350284 0.511295 0.148 Uiso 0.500(4) 1 calc R U P A 1
H21C H 0.950732 0.447700 0.511200 0.148 Uiso 0.500(4) 1 calc R U P A 1
C22 C 0.8896(12) 0.3274(13) 0.3976(10) 0.067(6) Uani 0.500(4) 1 d D . P A 1
H22A H 0.893768 0.331970 0.357295 0.080 Uiso 0.500(4) 1 calc R U P A 1
H22B H 0.950190 0.323208 0.416511 0.080 Uiso 0.500(4) 1 calc R U P A 1
C23 C 0.8401(17) 0.2514(15) 0.4085(15) 0.101(10) Uani 0.500(4) 1 d D . P A 1
H23A H 0.870456 0.204015 0.394998 0.152 Uiso 0.500(4) 1 calc R U P A 1
H23B H 0.836893 0.245895 0.448355 0.152 Uiso 0.500(4) 1 calc R U P A 1
H23C H 0.780459 0.254658 0.389126 0.152 Uiso 0.500(4) 1 calc R U P A 1
N3B N 0.8413(11) 0.4106(11) 0.3991(10) 0.078(5) Uani 0.500(4) 1 d D U P A 2
C16B C 0.7564(11) 0.4264(16) 0.3654(12) 0.084(7) Uani 0.500(4) 1 d D U P A 2
H16C H 0.732476 0.478803 0.377455 0.101 Uiso 0.500(4) 1 calc R U P A 2
H16D H 0.714379 0.382927 0.372962 0.101 Uiso 0.500(4) 1 calc R U P A 2
C17B C 0.7616(17) 0.430(2) 0.3045(12) 0.112(9) Uani 0.500(4) 1 d D U P A 2
H17D H 0.703017 0.440737 0.285242 0.167 Uiso 0.500(4) 1 calc R U P A 2
H17E H 0.801755 0.474009 0.296338 0.167 Uiso 0.500(4) 1 calc R U P A 2
H17F H 0.783628 0.377970 0.291838 0.167 Uiso 0.500(4) 1 calc R U P A 2
C18B C 0.9081(12) 0.4773(10) 0.3938(12) 0.064(6) Uani 0.500(4) 1 d D U P A 2
H18C H 0.921729 0.479494 0.354864 0.076 Uiso 0.500(4) 1 calc R U P A 2
H18D H 0.963127 0.463369 0.417277 0.076 Uiso 0.500(4) 1 calc R U P A 2
C19B C 0.8774(13) 0.5607(9) 0.4103(12) 0.063(6) Uani 0.500(4) 1 d D U P A 2
H19D H 0.923381 0.601059 0.405931 0.094 Uiso 0.500(4) 1 calc R U P A 2
H19E H 0.823713 0.575583 0.386582 0.094 Uiso 0.500(4) 1 calc R U P A 2
H19F H 0.865145 0.559445 0.449046 0.094 Uiso 0.500(4) 1 calc R U P A 2
C20B C 0.8118(16) 0.4082(17) 0.4536(12) 0.093(6) Uani 0.500(4) 1 d D U P A 2
H20C H 0.769493 0.362725 0.455026 0.111 Uiso 0.500(4) 1 calc R U P A 2
H20D H 0.780266 0.459536 0.459837 0.111 Uiso 0.500(4) 1 calc R U P A 2
C21B C 0.885(2) 0.397(2) 0.4994(12) 0.112(9) Uani 0.500(4) 1 d D U P A 2
H21D H 0.860101 0.396374 0.535029 0.169 Uiso 0.500(4) 1 calc R U P A 2
H21E H 0.915273 0.346048 0.494193 0.169 Uiso 0.500(4) 1 calc R U P A 2
H21F H 0.926058 0.442965 0.499010 0.169 Uiso 0.500(4) 1 calc R U P A 2
C22B C 0.8845(18) 0.3339(14) 0.3790(16) 0.101(8) Uani 0.500(4) 1 d D U P A 2
H22C H 0.899816 0.343121 0.340892 0.121 Uiso 0.500(4) 1 calc R U P A 2
H22D H 0.939642 0.323004 0.403156 0.121 Uiso 0.500(4) 1 calc R U P A 2
C23B C 0.825(2) 0.2610(16) 0.379(2) 0.143(13) Uani 0.500(4) 1 d D U P A 2
H23D H 0.855140 0.213110 0.365995 0.214 Uiso 0.500(4) 1 calc R U P A 2
H23E H 0.810800 0.251097 0.416896 0.214 Uiso 0.500(4) 1 calc R U P A 2
H23F H 0.770993 0.271205 0.354662 0.214 Uiso 0.500(4) 1 calc R U P A 2
N4 N -0.1076(8) 0.8670(8) 0.3929(6) 0.074(3) Uani 0.500(4) 1 d D U P A 1
C24 C -0.1269(11) 0.8710(13) 0.4529(7) 0.083(4) Uani 0.500(4) 1 d D U P A 1
H24A H -0.126940 0.929140 0.463836 0.099 Uiso 0.500(4) 1 calc R U P A 1
H24B H -0.187192 0.849981 0.454600 0.099 Uiso 0.500(4) 1 calc R U P A 1
C25 C -0.0662(14) 0.8259(17) 0.4956(12) 0.118(9) Uani 0.500(4) 1 d D U P A 1
H25A H -0.086131 0.833596 0.532270 0.177 Uiso 0.500(4) 1 calc R U P A 1
H25B H -0.066832 0.767634 0.486565 0.177 Uiso 0.500(4) 1 calc R U P A 1
H25C H -0.006307 0.847151 0.495843 0.177 Uiso 0.500(4) 1 calc R U P A 1
C26 C -0.0148(9) 0.8969(10) 0.3866(9) 0.077(4) Uani 0.500(4) 1 d D U P A 1
H26A H 0.027680 0.858655 0.406421 0.093 Uiso 0.500(4) 1 calc R U P A 1
H26B H -0.005988 0.894863 0.346827 0.093 Uiso 0.500(4) 1 calc R U P A 1
C27 C 0.0061(15) 0.9811(11) 0.4074(11) 0.102(7) Uani 0.500(4) 1 d D U P A 1
H27A H 0.066825 0.994737 0.401609 0.153 Uiso 0.500(4) 1 calc R U P A 1
H27B H -0.034181 1.020066 0.387341 0.153 Uiso 0.500(4) 1 calc R U P A 1
H27C H -0.000427 0.983766 0.447087 0.153 Uiso 0.500(4) 1 calc R U P A 1
C28 C -0.1743(10) 0.9227(11) 0.3560(8) 0.081(4) Uani 0.500(4) 1 d D U P A 1
H28A H -0.159846 0.921345 0.317218 0.097 Uiso 0.500(4) 1 calc R U P A 1
H28B H -0.168016 0.979747 0.369239 0.097 Uiso 0.500(4) 1 calc R U P A 1
C29 C -0.2752(11) 0.8934(14) 0.3576(9) 0.097(6) Uani 0.500(4) 1 d D U P A 1
H29A H -0.314620 0.929475 0.334251 0.146 Uiso 0.500(4) 1 calc R U P A 1
H29B H -0.281879 0.837334 0.343840 0.146 Uiso 0.500(4) 1 calc R U P A 1
H29C H -0.290045 0.895708 0.395837 0.146 Uiso 0.500(4) 1 calc R U P A 1
C30 C -0.1170(12) 0.7801(9) 0.3700(8) 0.082(4) Uani 0.500(4) 1 d D U P A 1
H30A H -0.170869 0.755791 0.382300 0.099 Uiso 0.500(4) 1 calc R U P A 1
H30B H -0.066380 0.747593 0.386832 0.099 Uiso 0.500(4) 1 calc R U P A 1
C31 C -0.1220(15) 0.7713(15) 0.3062(10) 0.103(8) Uani 0.500(4) 1 d D U P A 1
H31A H -0.127955 0.713533 0.296126 0.155 Uiso 0.500(4) 1 calc R U P A 1
H31B H -0.173073 0.801517 0.288853 0.155 Uiso 0.500(4) 1 calc R U P A 1
H31C H -0.068264 0.793294 0.293399 0.155 Uiso 0.500(4) 1 calc R U P A 1
N4B N -0.130(2) 0.8872(15) 0.4068(10) 0.253(15) Uani 0.500(4) 1 d D U P A 2
C24B C -0.138(2) 0.821(2) 0.4499(13) 0.244(17) Uani 0.500(4) 1 d D U P A 2
H24C H -0.164540 0.845150 0.481483 0.293 Uiso 0.500(4) 1 calc R U P A 2
H24D H -0.179072 0.778589 0.433374 0.293 Uiso 0.500(4) 1 calc R U P A 2
C25B C -0.054(3) 0.780(3) 0.472(2) 0.31(3) Uani 0.500(4) 1 d D U P A 2
H25D H -0.065707 0.738668 0.499107 0.471 Uiso 0.500(4) 1 calc R U P A 2
H25E H -0.027576 0.754113 0.441230 0.471 Uiso 0.500(4) 1 calc R U P A 2
H25F H -0.013008 0.820842 0.489461 0.471 Uiso 0.500(4) 1 calc R U P A 2
C26B C -0.072(3) 0.959(2) 0.4296(15) 0.285(18) Uani 0.500(4) 1 d D U P A 2
H26C H -0.012235 0.938036 0.441726 0.342 Uiso 0.500(4) 1 calc R U P A 2
H26D H -0.067032 0.998388 0.399287 0.342 Uiso 0.500(4) 1 calc R U P A 2
C27B C -0.106(3) 1.003(2) 0.4776(15) 0.30(2) Uani 0.500(4) 1 d D U P A 2
H27D H -0.065755 1.047675 0.489765 0.447 Uiso 0.500(4) 1 calc R U P A 2
H27E H -0.164506 1.025325 0.465764 0.447 Uiso 0.500(4) 1 calc R U P A 2
H27F H -0.109625 0.964880 0.508269 0.447 Uiso 0.500(4) 1 calc R U P A 2
C28B C -0.226(2) 0.921(3) 0.3900(19) 0.292(18) Uani 0.500(4) 1 d D U P A 2
H28C H -0.259286 0.921438 0.422686 0.350 Uiso 0.500(4) 1 calc R U P A 2
H28D H -0.257339 0.886172 0.361164 0.350 Uiso 0.500(4) 1 calc R U P A 2
C29B C -0.218(4) 1.014(3) 0.366(3) 0.37(3) Uani 0.500(4) 1 d D U P A 2
H29D H -0.277130 1.036366 0.355840 0.559 Uiso 0.500(4) 1 calc R U P A 2
H29E H -0.187183 1.048807 0.395280 0.559 Uiso 0.500(4) 1 calc R U P A 2
H29F H -0.185243 1.013654 0.333957 0.559 Uiso 0.500(4) 1 calc R U P A 2
C30B C -0.095(3) 0.857(3) 0.3532(15) 0.286(17) Uani 0.500(4) 1 d D U P A 2
H30C H -0.031859 0.844394 0.361489 0.343 Uiso 0.500(4) 1 calc R U P A 2
H30D H -0.100593 0.902160 0.325872 0.343 Uiso 0.500(4) 1 calc R U P A 2
C31B C -0.143(4) 0.780(3) 0.3260(14) 0.26(2) Uani 0.500(4) 1 d D U P A 2
H31D H -0.116826 0.765492 0.292365 0.394 Uiso 0.500(4) 1 calc R U P A 2
H31E H -0.136788 0.734518 0.352202 0.394 Uiso 0.500(4) 1 calc R U P A 2
H31F H -0.205675 0.792413 0.316506 0.394 Uiso 0.500(4) 1 calc R U P A 2
C32 C 0.1271(4) 0.5035(4) 0.3170(3) 0.0614(18) Uani 1 1 d D U . . .
H32A H 0.147706 0.463446 0.291344 0.092 Uiso 1 1 calc R U . . .
H32B H 0.092457 0.475733 0.342977 0.092 Uiso 1 1 calc R U . . .
H32C H 0.177854 0.530300 0.337589 0.092 Uiso 1 1 calc R U . . .
N5 N 0.0717(4) 0.5654(4) 0.2853(3) 0.0700(18) Uani 1 1 d D U . . .
O21 O 0.0186(4) 0.6017(4) 0.3089(3) 0.098(2) Uani 1 1 d D U . . .
O22 O 0.0820(5) 0.5813(6) 0.2406(3) 0.129(3) Uani 1 1 d D U . . .
C33 C 0.3623(6) 0.1640(5) 0.4330(4) 0.0290(18) Uani 0.500(4) 1 d . U P A 1
H33A H 0.370755 0.189591 0.469630 0.044 Uiso 0.500(4) 1 calc R U P A 1
H33B H 0.325116 0.199022 0.407425 0.044 Uiso 0.500(4) 1 calc R U P A 1
H33C H 0.419584 0.156603 0.419061 0.044 Uiso 0.500(4) 1 calc R U P A 1
N6 N 0.3216(8) 0.0879(7) 0.4369(6) 0.074(3) Uani 0.500(4) 1 d . U P A 1
O23 O 0.3067(7) 0.0625(7) 0.4806(6) 0.092(3) Uani 0.500(4) 1 d . U P A 1
O24 O 0.3368(10) 0.0457(8) 0.3892(7) 0.109(4) Uani 0.500(4) 1 d . U P A 1
C34 C 0.4811(10) 0.1156(7) 0.5767(5) 0.052(3) Uani 0.500(4) 1 d . . P A 2
H34A H 0.536175 0.146565 0.582024 0.078 Uiso 0.500(4) 1 calc R U P A 2
H34B H 0.440466 0.136353 0.601939 0.078 Uiso 0.500(4) 1 calc R U P A 2
H34C H 0.454433 0.121771 0.538347 0.078 Uiso 0.500(4) 1 calc R U P A 2
N7 N 0.5021(7) -0.0355(6) 0.4125(7) 0.083(4) Uani 0.500(4) 1 d D U P A 2
O25 O 0.4269(8) -0.0253(8) 0.3904(7) 0.098(4) Uani 0.500(4) 1 d D U P A 2
O26 O 0.5488(6) 0.0099(6) 0.3956(4) 0.060(2) Uani 0.500(4) 1 d D U P A 2
C35 C 0.0220(15) 0.2736(14) 0.3060(8) 0.115(6) Uani 0.500(4) 1 d D U P A 2
H35A H 0.046125 0.290109 0.271981 0.172 Uiso 0.500(4) 1 calc R U P A 2
H35B H 0.022053 0.320384 0.331112 0.172 Uiso 0.500(4) 1 calc R U P A 2
H35C H -0.038441 0.254027 0.296879 0.172 Uiso 0.500(4) 1 calc R U P A 2
N8 N 0.0766(13) 0.2074(10) 0.3333(7) 0.105(5) Uani 0.500(4) 1 d D U P A 2
O27 O 0.0535(16) 0.1778(11) 0.3748(8) 0.151(6) Uani 0.500(4) 1 d D U P A 2
O28 O 0.1311(12) 0.1895(11) 0.3083(9) 0.142(6) Uani 0.500(4) 1 d D U P A 2
C36 C 0.6744(9) 0.1416(7) 0.4651(8) 0.080(4) Uani 0.500(4) 1 d D U P A 1
H36A H 0.663242 0.172766 0.498061 0.120 Uiso 0.500(4) 1 calc R U P A 1
H36B H 0.632597 0.096173 0.459865 0.120 Uiso 0.500(4) 1 calc R U P A 1
H36C H 0.667079 0.177224 0.432549 0.120 Uiso 0.500(4) 1 calc R U P A 1
N9 N 0.7654(10) 0.1092(11) 0.4725(8) 0.122(5) Uani 0.500(4) 1 d D U P A 1
O29 O 0.7931(11) 0.0716(10) 0.4361(8) 0.141(5) Uani 0.500(4) 1 d D U P A 1
O30 O 0.8139(10) 0.1266(12) 0.5094(8) 0.140(5) Uani 0.500(4) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 1.916(3) 3_666 ?
MN1 O18 1.927(3) 3_666 ?
MN1 O4 1.930(3) . ?
MN1 O3 1.948(3) . ?
MN1 O1 2.129(3) . ?
MN1 O5 2.159(3) . ?
MN1 MN2 2.8536(9) . ?
MN1 MN3 2.9651(9) . ?
MN1 MN3 2.9783(9) 3_666 ?
MN2 O3 1.914(3) . ?
MN2 O4 1.918(3) . ?
MN2 O10 1.939(3) . ?
MN2 O13 1.942(3) . ?
MN2 O2 2.198(3) . ?
MN2 O5 2.273(3) 3_666 ?
MN2 MN3 3.0349(9) 3_666 ?
MN2 MN3 3.0467(9) . ?
MN3 O7 1.899(3) . ?
MN3 O16 1.907(3) 3_666 ?
MN3 O5 1.921(3) . ?
MN3 O3 1.923(3) 3_666 ?
MN3 O4 1.929(3) . ?
MN3 O5 1.957(3) 3_666 ?
MN3 MN3 2.9060(13) 3_666 ?
MN3 MN1 2.9782(9) 3_666 ?
MN3 MN2 3.0349(9) 3_666 ?
V1 O8 1.630(4) . ?
V1 O6 1.716(3) . ?
V1 O7 1.722(3) . ?
V1 O9 1.834(3) . ?
V2 O11 1.616(4) . ?
V2 O10 1.701(3) . ?
V2 O9 1.764(3) . ?
V2 O12 1.796(4) . ?
V3 O14 1.617(4) . ?
V3 O13 1.697(3) . ?
V3 O15 1.768(4) . ?
V3 O12 1.799(4) . ?
V4 O17 1.626(4) . ?
V4 O18 1.709(3) . ?
V4 O16 1.730(3) . ?
V4 O15 1.826(4) . ?
O1 C1 1.256(6) . ?
O2 C1 1.246(6) . ?
O3 MN3 1.923(3) 3_666 ?
O5 MN3 1.957(3) 3_666 ?
O5 MN2 2.273(3) 3_666 ?
O6 MN1 1.916(3) 3_666 ?
O16 MN3 1.907(3) 3_666 ?
O18 MN1 1.927(3) 3_666 ?
C1 C2 1.49(2) . ?
C1 C2B 1.55(4) . ?
C2a C7 1.41(3) . ?
C2a C3 1.45(3) . ?
C3a C4 1.35(2) . ?
C3a H3 0.9500 . ?
C4a C5 1.41(2) . ?
C4a H4 0.9500 . ?
C5a C6 1.39(2) . ?
C5a N1 1.491(17) . ?
C6a C7 1.45(2) . ?
C6a H6 0.9500 . ?
C7a H7 0.9500 . ?
N1a O19 1.24(2) . ?
N1a O20 1.30(2) . ?
C2Bb C3B 1.23(5) . ?
C2Bb C7B 1.34(4) . ?
C3Bb C4B 1.45(5) . ?
C3Bb H3B 0.9500 . ?
C4Bb C5B 1.28(3) . ?
C4Bb H4B 0.9500 . ?
C5Bb C6B 1.25(3) . ?
C5Bb N1B 1.46(3) . ?
C6Bb C7B 1.36(3) . ?
C6Bb H6B 0.9500 . ?
C7Bb H7B 0.9500 . ?
N1Bb O19B 1.07(2) . ?
N1Bb O20B 1.18(3) . ?
N2a C8 1.527(19) . ?
N2a C10 1.533(18) . ?
N2a C14 1.53(2) . ?
N2a C12 1.57(2) . ?
C8a C9 1.49(2) . ?
C8a H8A 0.9900 . ?
C8a H8B 0.9900 . ?
C9a H9A 0.9800 . ?
C9a H9B 0.9800 . ?
C9a H9C 0.9800 . ?
C10a C11 1.51(2) . ?
C10a H10A 0.9900 . ?
C10a H10B 0.9900 . ?
C11a H11A 0.9800 . ?
C11a H11B 0.9800 . ?
C11a H11C 0.9800 . ?
C12a C13 1.63(2) . ?
C12a H12A 0.9900 . ?
C12a H12B 0.9900 . ?
C13a H13A 0.9800 . ?
C13a H13B 0.9800 . ?
C13a H13C 0.9800 . ?
C14a C15 1.56(2) . ?
C14a H14A 0.9900 . ?
C14a H14B 0.9900 . ?
C15a H15A 0.9800 . ?
C15a H15B 0.9800 . ?
C15a H15C 0.9800 . ?
N2Bb C12B 1.45(3) . ?
N2Bb C14B 1.46(3) . ?
N2Bb C10B 1.50(3) . ?
N2Bb C8B 1.51(3) . ?
C8Bb C9B 1.54(3) . ?
C8Bb H8B1 0.9900 . ?
C8Bb H8B2 0.9900 . ?
C9Bb H9B1 0.9800 . ?
C9Bb H9B2 0.9800 . ?
C9Bb H9B3 0.9800 . ?
C10Bb C11B 1.45(4) . ?
C10Bb H10C 0.9900 . ?
C10Bb H10D 0.9900 . ?
C11Bb H11D 0.9800 . ?
C11Bb H11E 0.9800 . ?
C11Bb H11F 0.9800 . ?
C12Bb C13B 1.40(3) . ?
C12Bb H12C 0.9900 . ?
C12Bb H12D 0.9900 . ?
C13Bb H13D 0.9800 . ?
C13Bb H13E 0.9800 . ?
C13Bb H13F 0.9800 . ?
C14Bb C15B 1.42(4) . ?
C14Bb H14C 0.9900 . ?
C14Bb H14D 0.9900 . ?
C15Bb H15D 0.9800 . ?
C15Bb H15E 0.9800 . ?
C15Bb H15F 0.9800 . ?
N3a C20 1.45(2) . ?
N3a C16 1.487(19) . ?
N3a C18 1.511(18) . ?
N3a C22 1.518(14) . ?
C16a C17 1.49(3) . ?
C16a H16A 0.9900 . ?
C16a H16B 0.9900 . ?
C17a H17A 0.9800 . ?
C17a H17B 0.9800 . ?
C17a H17C 0.9800 . ?
C18a C19 1.50(2) . ?
C18a H18A 0.9900 . ?
C18a H18B 0.9900 . ?
C19a H19A 0.9800 . ?
C19a H19B 0.9800 . ?
C19a H19C 0.9800 . ?
C20a C21 1.50(2) . ?
C20a H20A 0.9900 . ?
C20a H20B 0.9900 . ?
C21a H21A 0.9800 . ?
C21a H21B 0.9800 . ?
C21a H21C 0.9800 . ?
C22a C23 1.50(2) . ?
C22a H22A 0.9900 . ?
C22a H22B 0.9900 . ?
C23a H23A 0.9800 . ?
C23a H23B 0.9800 . ?
C23a H23C 0.9800 . ?
N3Bb C20B 1.45(2) . ?
N3Bb C16B 1.48(2) . ?
N3Bb C18B 1.512(17) . ?
N3Bb C22B 1.525(14) . ?
C16Bb C17B 1.49(3) . ?
C16Bb H16C 0.9900 . ?
C16Bb H16D 0.9900 . ?
C17Bb H17D 0.9800 . ?
C17Bb H17E 0.9800 . ?
C17Bb H17F 0.9800 . ?
C18Bb C19B 1.515(15) . ?
C18Bb H18C 0.9900 . ?
C18Bb H18D 0.9900 . ?
C19Bb H19D 0.9800 . ?
C19Bb H19E 0.9800 . ?
C19Bb H19F 0.9800 . ?
C20Bb C21B 1.49(3) . ?
C20Bb H20C 0.9900 . ?
C20Bb H20D 0.9900 . ?
C21Bb H21D 0.9800 . ?
C21Bb H21E 0.9800 . ?
C21Bb H21F 0.9800 . ?
C22Bb C23B 1.50(2) . ?
C22Bb H22C 0.9900 . ?
C22Bb H22D 0.9900 . ?
C23Bb H23D 0.9800 . ?
C23Bb H23E 0.9800 . ?
C23Bb H23F 0.9800 . ?
N4a C24 1.520(19) . ?
N4a C26 1.525(16) . ?
N4a C30 1.53(2) . ?
N4a C28 1.57(2) . ?
C24a C25 1.51(2) . ?
C24a H24A 0.9900 . ?
C24a H24B 0.9900 . ?
C25a H25A 0.9800 . ?
C25a H25B 0.9800 . ?
C25a H25C 0.9800 . ?
C26a C27 1.49(2) . ?
C26a H26A 0.9900 . ?
C26a H26B 0.9900 . ?
C27a H27A 0.9800 . ?
C27a H27B 0.9800 . ?
C27a H27C 0.9800 . ?
C28a C29 1.62(2) . ?
C28a H28A 0.9900 . ?
C28a H28B 0.9900 . ?
C29a H29A 0.9800 . ?
C29a H29B 0.9800 . ?
C29a H29C 0.9800 . ?
C30a C31 1.55(3) . ?
C30a H30A 0.9900 . ?
C30a H30B 0.9900 . ?
C31a H31A 0.9800 . ?
C31a H31B 0.9800 . ?
C31a H31C 0.9800 . ?
N4Bb C24B 1.53(2) . ?
N4Bb C26B 1.537(19) . ?
N4Bb C30B 1.54(2) . ?
N4Bb C28B 1.58(2) . ?
C24Bb C25B 1.49(3) . ?
C24Bb H24C 0.9900 . ?
C24Bb H24D 0.9900 . ?
C25Bb H25D 0.9800 . ?
C25Bb H25E 0.9800 . ?
C25Bb H25F 0.9800 . ?
C26Bb C27B 1.51(2) . ?
C26Bb H26C 0.9900 . ?
C26Bb H26D 0.9900 . ?
C27Bb H27D 0.9800 . ?
C27Bb H27E 0.9800 . ?
C27Bb H27F 0.9800 . ?
C28Bb C29B 1.64(3) . ?
C28Bb H28C 0.9900 . ?
C28Bb H28D 0.9900 . ?
C29Bb H29D 0.9800 . ?
C29Bb H29E 0.9800 . ?
C29Bb H29F 0.9800 . ?
C30Bb C31B 1.57(3) . ?
C30Bb H30C 0.9900 . ?
C30Bb H30D 0.9900 . ?
C31Bb H31D 0.9800 . ?
C31Bb H31E 0.9800 . ?
C31Bb H31F 0.9800 . ?
C32 N5 1.482(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5 O22 1.143(8) . ?
N5 O21 1.202(8) . ?
C33a N6 1.403(13) . ?
C33a H33A 0.9800 . ?
C33a H33B 0.9800 . ?
C33a H33C 0.9800 . ?
N6a O23 1.185(19) . ?
N6a O24 1.39(2) . ?
C34b N7 1.358(15) 3_656 ?
C34b H34A 0.9800 . ?
C34b H34B 0.9800 . ?
C34b H34C 0.9800 . ?
N7b O26 1.138(10) . ?
N7b O25 1.226(11) . ?
N7b C34 1.358(15) 3_656 ?
C35b N8 1.481(18) . ?
C35b H35A 0.9800 . ?
C35b H35B 0.9800 . ?
C35b H35C 0.9800 . ?
N8b O28 1.123(17) . ?
N8b O27 1.207(17) . ?
C36a N9 1.482(12) . ?
C36a H36A 0.9800 . ?
C36a H36B 0.9800 . ?
C36a H36C 0.9800 . ?
N9a O30 1.135(11) . ?
N9a O29 1.194(11) . ?

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
O6 MN1 O18 93.46(14) 3_666 3_666 ?
O6 MN1 O4 171.14(13) 3_666 . ?
O18 MN1 O4 92.13(13) 3_666 . ?
O6 MN1 O3 92.49(14) 3_666 . ?
O18 MN1 O3 171.01(13) 3_666 . ?
O4 MN1 O3 81.19(12) . . ?
O6 MN1 O1 92.69(14) 3_666 . ?
O18 MN1 O1 92.79(14) 3_666 . ?
O4 MN1 O1 93.89(13) . . ?
O3 MN1 O1 93.65(13) . . ?
O6 MN1 O5 93.21(12) 3_666 . ?
O18 MN1 O5 92.97(13) 3_666 . ?
O4 MN1 O5 79.64(12) . . ?
O3 MN1 O5 79.97(12) . . ?
O1 MN1 O5 171.48(12) . . ?
O6 MN1 MN2 133.36(11) 3_666 . ?
O18 MN1 MN2 133.06(10) 3_666 . ?
O4 MN1 MN2 41.98(9) . . ?
O3 MN1 MN2 41.90(9) . . ?
O1 MN1 MN2 83.37(9) . . ?
O5 MN1 MN2 88.11(8) . . ?
O6 MN1 MN3 133.48(10) 3_666 . ?
O18 MN1 MN3 88.64(10) 3_666 . ?
O4 MN1 MN3 39.79(9) . . ?
O3 MN1 MN3 82.38(9) . . ?
O1 MN1 MN3 133.66(10) . . ?
O5 MN1 MN3 40.30(8) . . ?
MN2 MN1 MN3 63.11(2) . . ?
O6 MN1 MN3 88.99(10) 3_666 3_666 ?
O18 MN1 MN3 133.99(10) 3_666 3_666 ?
O4 MN1 MN3 82.19(9) . 3_666 ?
O3 MN1 MN3 39.40(9) . 3_666 ?
O1 MN1 MN3 133.02(10) . 3_666 ?
O5 MN1 MN3 41.03(8) . 3_666 ?
MN2 MN1 MN3 62.67(2) . 3_666 ?
MN3 MN1 MN3 58.54(3) . 3_666 ?
O3 MN2 O4 82.37(13) . . ?
O3 MN2 O10 174.63(13) . . ?
O4 MN2 O10 93.15(13) . . ?
O3 MN2 O13 94.46(14) . . ?
O4 MN2 O13 175.60(14) . . ?
O10 MN2 O13 89.86(14) . . ?
O3 MN2 O2 91.57(13) . . ?
O4 MN2 O2 91.70(13) . . ?
O10 MN2 O2 91.52(13) . . ?
O13 MN2 O2 91.42(14) . . ?
O3 MN2 O5 76.75(11) . 3_666 ?
O4 MN2 O5 77.37(12) . 3_666 ?
O10 MN2 O5 99.44(12) . 3_666 ?
O13 MN2 O5 98.99(13) . 3_666 ?
O2 MN2 O5 164.85(12) . 3_666 ?
O3 MN2 MN1 42.83(9) . . ?
O4 MN2 MN1 42.29(9) . . ?
O10 MN2 MN1 133.65(10) . . ?
O13 MN2 MN1 135.49(10) . . ?
O2 MN2 MN1 80.33(9) . . ?
O5 MN2 MN1 84.53(8) 3_666 . ?
O3 MN2 MN3 37.83(9) . 3_666 ?
O4 MN2 MN3 80.81(9) . 3_666 ?
O10 MN2 MN3 138.63(10) . 3_666 ?
O13 MN2 MN3 94.82(10) . 3_666 ?
O2 MN2 MN3 129.30(9) . 3_666 ?
O5 MN2 MN3 39.22(7) 3_666 3_666 ?
MN1 MN2 MN3 60.67(2) . 3_666 ?
O3 MN2 MN3 80.67(9) . . ?
O4 MN2 MN3 37.77(9) . . ?
O10 MN2 MN3 93.97(10) . . ?
O13 MN2 MN3 138.81(10) . . ?
O2 MN2 MN3 129.36(10) . . ?
O5 MN2 MN3 39.95(8) 3_666 . ?
MN1 MN2 MN3 60.23(2) . . ?
MN3 MN2 MN3 57.09(2) 3_666 . ?
O7 MN3 O16 92.25(14) . 3_666 ?
O7 MN3 O5 174.03(14) . . ?
O16 MN3 O5 92.60(14) 3_666 . ?
O7 MN3 O3 90.21(13) . 3_666 ?
O16 MN3 O3 97.37(14) 3_666 3_666 ?
O5 MN3 O3 85.72(13) . 3_666 ?
O7 MN3 O4 97.47(13) . . ?
O16 MN3 O4 90.76(14) 3_666 . ?
O5 MN3 O4 85.94(12) . . ?
O3 MN3 O4 168.60(13) 3_666 . ?
O7 MN3 O5 92.44(13) . 3_666 ?
O16 MN3 O5 174.27(14) 3_666 3_666 ?
O5 MN3 O5 82.93(13) . 3_666 ?
O3 MN3 O5 85.91(13) 3_666 3_666 ?
O4 MN3 O5 85.35(12) . 3_666 ?
O7 MN3 MN3 133.31(11) . 3_666 ?
O16 MN3 MN3 134.44(11) 3_666 3_666 ?
O5 MN3 MN3 41.94(9) . 3_666 ?
O3 MN3 MN3 84.42(9) 3_666 3_666 ?
O4 MN3 MN3 84.19(9) . 3_666 ?
O5 MN3 MN3 40.99(9) 3_666 3_666 ?
O7 MN3 MN1 137.18(10) . . ?
O16 MN3 MN1 87.02(10) 3_666 . ?
O5 MN3 MN1 46.65(9) . . ?
O3 MN3 MN1 132.37(9) 3_666 . ?
O4 MN3 MN1 39.80(9) . . ?
O5 MN3 MN1 87.29(9) 3_666 . ?
MN3 MN3 MN1 60.96(3) 3_666 . ?
O7 MN3 MN1 86.51(10) . 3_666 ?
O16 MN3 MN1 137.29(11) 3_666 3_666 ?
O5 MN3 MN1 87.57(9) . 3_666 ?
O3 MN3 MN1 40.02(9) 3_666 3_666 ?
O4 MN3 MN1 131.76(9) . 3_666 ?
O5 MN3 MN1 46.41(9) 3_666 3_666 ?
MN3 MN3 MN1 60.50(3) 3_666 3_666 ?
MN1 MN3 MN1 121.46(3) . 3_666 ?
O7 MN3 MN2 127.78(10) . 3_666 ?
O16 MN3 MN2 92.83(11) 3_666 3_666 ?
O5 MN3 MN2 48.46(9) . 3_666 ?
O3 MN3 MN2 37.61(9) 3_666 3_666 ?
O4 MN3 MN2 134.36(9) . 3_666 ?
O5 MN3 MN2 86.90(9) 3_666 3_666 ?
MN3 MN3 MN2 61.66(3) 3_666 3_666 ?
MN1 MN3 MN2 94.99(2) . 3_666 ?
MN1 MN3 MN2 56.65(2) 3_666 3_666 ?
O7 MN3 MN2 92.53(10) . . ?
O16 MN3 MN2 128.21(11) 3_666 . ?
O5 MN3 MN2 87.20(9) . . ?
O3 MN3 MN2 134.13(9) 3_666 . ?
O4 MN3 MN2 37.52(9) . . ?
O5 MN3 MN2 48.23(9) 3_666 . ?
MN3 MN3 MN2 61.25(3) 3_666 . ?
MN1 MN3 MN2 56.66(2) . . ?
MN1 MN3 MN2 94.47(3) 3_666 . ?
MN2 MN3 MN2 122.91(2) 3_666 . ?
O8 V1 O6 108.76(19) . . ?
O8 V1 O7 108.66(18) . . ?
O6 V1 O7 110.74(15) . . ?
O8 V1 O9 107.84(17) . . ?
O6 V1 O9 111.08(16) . . ?
O7 V1 O9 109.68(15) . . ?
O11 V2 O10 108.99(19) . . ?
O11 V2 O9 109.66(19) . . ?
O10 V2 O9 111.41(15) . . ?
O11 V2 O12 109.4(2) . . ?
O10 V2 O12 107.63(17) . . ?
O9 V2 O12 109.75(18) . . ?
O14 V3 O13 109.18(19) . . ?
O14 V3 O15 110.0(2) . . ?
O13 V3 O15 110.59(16) . . ?
O14 V3 O12 109.5(2) . . ?
O13 V3 O12 107.31(17) . . ?
O15 V3 O12 110.21(19) . . ?
O17 V4 O18 108.8(2) . . ?
O17 V4 O16 109.2(2) . . ?
O18 V4 O16 110.20(16) . . ?
O17 V4 O15 107.5(2) . . ?
O18 V4 O15 110.53(17) . . ?
O16 V4 O15 110.51(16) . . ?
C1 O1 MN1 124.3(3) . . ?
C1 O2 MN2 124.9(3) . . ?
MN2 O3 MN3 104.56(14) . 3_666 ?
MN2 O3 MN1 95.28(13) . . ?
MN3 O3 MN1 100.59(13) 3_666 . ?
MN2 O4 MN3 104.71(13) . . ?
MN2 O4 MN1 95.73(13) . . ?
MN3 O4 MN1 100.41(13) . . ?
MN3 O5 MN3 97.07(13) . 3_666 ?
MN3 O5 MN1 93.04(12) . . ?
MN3 O5 MN1 92.56(12) 3_666 . ?
MN3 O5 MN2 92.32(12) . 3_666 ?
MN3 O5 MN2 91.83(12) 3_666 3_666 ?
MN1 O5 MN2 172.61(15) . 3_666 ?
V1 O6 MN1 123.86(17) . 3_666 ?
V1 O7 MN3 126.83(18) . . ?
V2 O9 V1 134.79(18) . . ?
V2 O10 MN2 133.19(19) . . ?
V2 O12 V3 125.89(19) . . ?
V3 O13 MN2 133.31(19) . . ?
V3 O15 V4 135.8(2) . . ?
V4 O16 MN3 126.08(19) . 3_666 ?
V4 O18 MN1 124.10(18) . 3_666 ?
O2 C1 O1 127.0(4) . . ?
O2 C1 C2 117.1(9) . . ?
O1 C1 C2 115.8(9) . . ?
O2 C1 C2B 117.1(14) . . ?
O1 C1 C2B 115.8(14) . . ?
C7a C2a C3 119.5(17) . . ?
C7a C2a C1 120.9(16) . . ?
C3a C2a C1 118.9(17) . . ?
C4a C3a C2 122.1(15) . . ?
C4a C3a H3 118.9 . . ?
C2a C3a H3 118.9 . . ?
C3a C4a C5 117.8(13) . . ?
C3a C4a H4 121.1 . . ?
C5a C4a H4 121.1 . . ?
C6a C5a C4 124.2(12) . . ?
C6a C5a N1 116.7(14) . . ?
C4a C5a N1 119.2(14) . . ?
C5a C6a C7 117.6(14) . . ?
C5a C6a H6 121.2 . . ?
C7a C6a H6 121.2 . . ?
C2a C7a C6 118.5(17) . . ?
C2a C7a H7 120.8 . . ?
C6a C7a H7 120.8 . . ?
O19a N1a O20 128.7(13) . . ?
O19a N1a C5 116.5(15) . . ?
O20a N1a C5 114.7(14) . . ?
C3Bb C2Bb C7B 116(3) . . ?
C3Bb C2Bb C1 122(3) . . ?
C7Bb C2Bb C1 122(3) . . ?
C2Bb C3Bb C4B 123(3) . . ?
C2Bb C3Bb H3B 118.5 . . ?
C4Bb C3Bb H3B 118.5 . . ?
C5Bb C4Bb C3B 117(3) . . ?
C5Bb C4Bb H4B 121.3 . . ?
C3Bb C4Bb H4B 121.3 . . ?
C6Bb C5Bb C4B 120(2) . . ?
C6Bb C5Bb N1B 123(2) . . ?
C4Bb C5Bb N1B 116(2) . . ?
C5Bb C6Bb C7B 121(2) . . ?
C5Bb C6Bb H6B 119.4 . . ?
C7Bb C6Bb H6B 119.4 . . ?
C2Bb C7Bb C6B 122(3) . . ?
C2Bb C7Bb H7B 119.2 . . ?
C6Bb C7Bb H7B 119.2 . . ?
O19Bb N1Bb O20B 116(2) . . ?
O19Bb N1Bb C5B 121(2) . . ?
O20Bb N1Bb C5B 121(2) . . ?
C8a N2a C10 112.1(15) . . ?
C8a N2a C14 114.0(16) . . ?
C10a N2a C14 106.9(15) . . ?
C8a N2a C12 106.5(15) . . ?
C10a N2a C12 108.7(15) . . ?
C14a N2a C12 108.5(15) . . ?
C9a C8a N2 116(2) . . ?
C9a C8a H8A 108.3 . . ?
N2a C8a H8A 108.3 . . ?
C9a C8a H8B 108.3 . . ?
N2a C8a H8B 108.3 . . ?
H8Aa C8a H8B 107.4 . . ?
C8a C9a H9A 109.5 . . ?
C8a C9a H9B 109.5 . . ?
H9Aa C9a H9B 109.5 . . ?
C8a C9a H9C 109.5 . . ?
H9Aa C9a H9C 109.5 . . ?
H9Ba C9a H9C 109.5 . . ?
C11a C10a N2 115.8(17) . . ?
C11a C10a H10A 108.3 . . ?
N2a C10a H10A 108.3 . . ?
C11a C10a H10B 108.3 . . ?
N2a C10a H10B 108.3 . . ?
H10Aa C10a H10B 107.4 . . ?
C10a C11a H11A 109.5 . . ?
C10a C11a H11B 109.5 . . ?
H11Aa C11a H11B 109.5 . . ?
C10a C11a H11C 109.5 . . ?
H11Aa C11a H11C 109.5 . . ?
H11Ba C11a H11C 109.5 . . ?
N2a C12a C13 110.7(16) . . ?
N2a C12a H12A 109.5 . . ?
C13a C12a H12A 109.5 . . ?
N2a C12a H12B 109.5 . . ?
C13a C12a H12B 109.5 . . ?
H12Aa C12a H12B 108.1 . . ?
C12a C13a H13A 109.5 . . ?
C12a C13a H13B 109.5 . . ?
H13Aa C13a H13B 109.5 . . ?
C12a C13a H13C 109.5 . . ?
H13Aa C13a H13C 109.5 . . ?
H13Ba C13a H13C 109.5 . . ?
N2a C14a C15 116.7(18) . . ?
N2a C14a H14A 108.1 . . ?
C15a C14a H14A 108.1 . . ?
N2a C14a H14B 108.1 . . ?
C15a C14a H14B 108.1 . . ?
H14Aa C14a H14B 107.3 . . ?
C14a C15a H15A 109.5 . . ?
C14a C15a H15B 109.5 . . ?
H15Aa C15a H15B 109.5 . . ?
C14a C15a H15C 109.5 . . ?
H15Aa C15a H15C 109.5 . . ?
H15Ba C15a H15C 109.5 . . ?
C12Bb N2Bb C14B 116(2) . . ?
C12Bb N2Bb C10B 114(2) . . ?
C14Bb N2Bb C10B 102(2) . . ?
C12Bb N2Bb C8B 104(2) . . ?
C14Bb N2Bb C8B 111(2) . . ?
C10Bb N2Bb C8B 110(2) . . ?
N2Bb C8Bb C9B 113(2) . . ?
N2Bb C8Bb H8B1 108.9 . . ?
C9Bb C8Bb H8B1 108.9 . . ?
N2Bb C8Bb H8B2 108.9 . . ?
C9Bb C8Bb H8B2 108.9 . . ?
H8B1b C8Bb H8B2 107.7 . . ?
C8Bb C9Bb H9B1 109.5 . . ?
C8Bb C9Bb H9B2 109.5 . . ?
H9B1b C9Bb H9B2 109.5 . . ?
C8Bb C9Bb H9B3 109.5 . . ?
H9B1b C9Bb H9B3 109.5 . . ?
H9B2b C9Bb H9B3 109.5 . . ?
C11Bb C10Bb N2B 112(2) . . ?
C11Bb C10Bb H10C 109.1 . . ?
N2Bb C10Bb H10C 109.1 . . ?
C11Bb C10Bb H10D 109.1 . . ?
N2Bb C10Bb H10D 109.1 . . ?
H10Cb C10Bb H10D 107.9 . . ?
C10Bb C11Bb H11D 109.5 . . ?
C10Bb C11Bb H11E 109.5 . . ?
H11Db C11Bb H11E 109.5 . . ?
C10Bb C11Bb H11F 109.5 . . ?
H11Db C11Bb H11F 109.5 . . ?
H11Eb C11Bb H11F 109.5 . . ?
C13Bb C12Bb N2B 118(2) . . ?
C13Bb C12Bb H12C 107.9 . . ?
N2Bb C12Bb H12C 107.9 . . ?
C13Bb C12Bb H12D 107.9 . . ?
N2Bb C12Bb H12D 107.9 . . ?
H12Cb C12Bb H12D 107.2 . . ?
C12Bb C13Bb H13D 109.5 . . ?
C12Bb C13Bb H13E 109.5 . . ?
H13Db C13Bb H13E 109.5 . . ?
C12Bb C13Bb H13F 109.5 . . ?
H13Db C13Bb H13F 109.5 . . ?
H13Eb C13Bb H13F 109.5 . . ?
C15Bb C14Bb N2B 111(3) . . ?
C15Bb C14Bb H14C 109.5 . . ?
N2Bb C14Bb H14C 109.5 . . ?
C15Bb C14Bb H14D 109.5 . . ?
N2Bb C14Bb H14D 109.5 . . ?
H14Cb C14Bb H14D 108.1 . . ?
C14Bb C15Bb H15D 109.5 . . ?
C14Bb C15Bb H15E 109.5 . . ?
H15Db C15Bb H15E 109.5 . . ?
C14Bb C15Bb H15F 109.5 . . ?
H15Db C15Bb H15F 109.5 . . ?
H15Eb C15Bb H15F 109.5 . . ?
C20a N3a C16 100.6(13) . . ?
C20a N3a C18 114.3(16) . . ?
C16a N3a C18 110.9(16) . . ?
C20a N3a C22 116.0(15) . . ?
C16a N3a C22 110.1(13) . . ?
C18a N3a C22 105.0(14) . . ?
N3a C16a C17 115.1(16) . . ?
N3a C16a H16A 108.5 . . ?
C17a C16a H16A 108.5 . . ?
N3a C16a H16B 108.5 . . ?
C17a C16a H16B 108.5 . . ?
H16Aa C16a H16B 107.5 . . ?
C16a C17a H17A 109.5 . . ?
C16a C17a H17B 109.5 . . ?
H17Aa C17a H17B 109.5 . . ?
C16a C17a H17C 109.5 . . ?
H17Aa C17a H17C 109.5 . . ?
H17Ba C17a H17C 109.5 . . ?
C19a C18a N3 115(2) . . ?
C19a C18a H18A 108.5 . . ?
N3a C18a H18A 108.5 . . ?
C19a C18a H18B 108.5 . . ?
N3a C18a H18B 108.5 . . ?
H18Aa C18a H18B 107.5 . . ?
C18a C19a H19A 109.5 . . ?
C18a C19a H19B 109.5 . . ?
H19Aa C19a H19B 109.5 . . ?
C18a C19a H19C 109.5 . . ?
H19Aa C19a H19C 109.5 . . ?
H19Ba C19a H19C 109.5 . . ?
N3a C20a C21 116.8(14) . . ?
N3a C20a H20A 108.1 . . ?
C21a C20a H20A 108.1 . . ?
N3a C20a H20B 108.1 . . ?
C21a C20a H20B 108.1 . . ?
H20Aa C20a H20B 107.3 . . ?
C20a C21a H21A 109.5 . . ?
C20a C21a H21B 109.5 . . ?
H21Aa C21a H21B 109.5 . . ?
C20a C21a H21C 109.5 . . ?
H21Aa C21a H21C 109.5 . . ?
H21Ba C21a H21C 109.5 . . ?
C23a C22a N3 112.7(14) . . ?
C23a C22a H22A 109.1 . . ?
N3a C22a H22A 109.1 . . ?
C23a C22a H22B 109.1 . . ?
N3a C22a H22B 109.1 . . ?
H22Aa C22a H22B 107.8 . . ?
C22a C23a H23A 109.5 . . ?
C22a C23a H23B 109.5 . . ?
H23Aa C23a H23B 109.5 . . ?
C22a C23a H23C 109.5 . . ?
H23Aa C23a H23C 109.5 . . ?
H23Ba C23a H23C 109.5 . . ?
C20Bb N3Bb C16B 99.7(16) . . ?
C20Bb N3Bb C18B 112.3(15) . . ?
C16Bb N3Bb C18B 112.7(17) . . ?
C20Bb N3Bb C22B 117.5(18) . . ?
C16Bb N3Bb C22B 110.6(15) . . ?
C18Bb N3Bb C22B 104.3(13) . . ?
N3Bb C16Bb C17B 114.5(17) . . ?
N3Bb C16Bb H16C 108.6 . . ?
C17Bb C16Bb H16C 108.6 . . ?
N3Bb C16Bb H16D 108.6 . . ?
C17Bb C16Bb H16D 108.6 . . ?
H16Cb C16Bb H16D 107.6 . . ?
C16Bb C17Bb H17D 109.5 . . ?
C16Bb C17Bb H17E 109.5 . . ?
H17Db C17Bb H17E 109.5 . . ?
C16Bb C17Bb H17F 109.5 . . ?
H17Db C17Bb H17F 109.5 . . ?
H17Eb C17Bb H17F 109.5 . . ?
N3Bb C18Bb C19B 113.4(12) . . ?
N3Bb C18Bb H18C 108.9 . . ?
C19Bb C18Bb H18C 108.9 . . ?
N3Bb C18Bb H18D 108.9 . . ?
C19Bb C18Bb H18D 108.9 . . ?
H18Cb C18Bb H18D 107.7 . . ?
C18Bb C19Bb H19D 109.5 . . ?
C18Bb C19Bb H19E 109.5 . . ?
H19Db C19Bb H19E 109.5 . . ?
C18Bb C19Bb H19F 109.5 . . ?
H19Db C19Bb H19F 109.5 . . ?
H19Eb C19Bb H19F 109.5 . . ?
N3Bb C20Bb C21B 113.8(16) . . ?
N3Bb C20Bb H20C 108.8 . . ?
C21Bb C20Bb H20C 108.8 . . ?
N3Bb C20Bb H20D 108.8 . . ?
C21Bb C20Bb H20D 108.8 . . ?
H20Cb C20Bb H20D 107.7 . . ?
C20Bb C21Bb H21D 109.5 . . ?
C20Bb C21Bb H21E 109.5 . . ?
H21Db C21Bb H21E 109.5 . . ?
C20Bb C21Bb H21F 109.5 . . ?
H21Db C21Bb H21F 109.5 . . ?
H21Eb C21Bb H21F 109.5 . . ?
C23Bb C22Bb N3B 111.8(17) . . ?
C23Bb C22Bb H22C 109.2 . . ?
N3Bb C22Bb H22C 109.2 . . ?
C23Bb C22Bb H22D 109.2 . . ?
N3Bb C22Bb H22D 109.2 . . ?
H22Cb C22Bb H22D 107.9 . . ?
C22Bb C23Bb H23D 109.5 . . ?
C22Bb C23Bb H23E 109.5 . . ?
H23Db C23Bb H23E 109.5 . . ?
C22Bb C23Bb H23F 109.5 . . ?
H23Db C23Bb H23F 109.5 . . ?
H23Eb C23Bb H23F 109.5 . . ?
C24a N4a C26 111.3(13) . . ?
C24a N4a C30 111.6(14) . . ?
C26a N4a C30 108.4(11) . . ?
C24a N4a C28 109.8(12) . . ?
C26a N4a C28 107.9(13) . . ?
C30a N4a C28 107.8(13) . . ?
C25a C24a N4 118.0(17) . . ?
C25a C24a H24A 107.8 . . ?
N4a C24a H24A 107.8 . . ?
C25a C24a H24B 107.8 . . ?
N4a C24a H24B 107.8 . . ?
H24Aa C24a H24B 107.1 . . ?
C24a C25a H25A 109.5 . . ?
C24a C25a H25B 109.5 . . ?
H25Aa C25a H25B 109.5 . . ?
C24a C25a H25C 109.5 . . ?
H25Aa C25a H25C 109.5 . . ?
H25Ba C25a H25C 109.5 . . ?
C27a C26a N4 115.6(13) . . ?
C27a C26a H26A 108.4 . . ?
N4a C26a H26A 108.4 . . ?
C27a C26a H26B 108.4 . . ?
N4a C26a H26B 108.4 . . ?
H26Aa C26a H26B 107.5 . . ?
C26a C27a H27A 109.5 . . ?
C26a C27a H27B 109.5 . . ?
H27Aa C27a H27B 109.5 . . ?
C26a C27a H27C 109.5 . . ?
H27Aa C27a H27C 109.5 . . ?
H27Ba C27a H27C 109.5 . . ?
N4a C28a C29 111.8(13) . . ?
N4a C28a H28A 109.2 . . ?
C29a C28a H28A 109.2 . . ?
N4a C28a H28B 109.2 . . ?
C29a C28a H28B 109.2 . . ?
H28Aa C28a H28B 107.9 . . ?
C28a C29a H29A 109.5 . . ?
C28a C29a H29B 109.5 . . ?
H29Aa C29a H29B 109.5 . . ?
C28a C29a H29C 109.5 . . ?
H29Aa C29a H29C 109.5 . . ?
H29Ba C29a H29C 109.5 . . ?
N4a C30a C31 116.2(15) . . ?
N4a C30a H30A 108.2 . . ?
C31a C30a H30A 108.2 . . ?
N4a C30a H30B 108.2 . . ?
C31a C30a H30B 108.2 . . ?
H30Aa C30a H30B 107.4 . . ?
C30a C31a H31A 109.5 . . ?
C30a C31a H31B 109.5 . . ?
H31Aa C31a H31B 109.5 . . ?
C30a C31a H31C 109.5 . . ?
H31Aa C31a H31C 109.5 . . ?
H31Ba C31a H31C 109.5 . . ?
C24Bb N4Bb C26B 112.6(17) . . ?
C24Bb N4Bb C30B 114.4(19) . . ?
C26Bb N4Bb C30B 108.1(17) . . ?
C24Bb N4Bb C28B 106.6(18) . . ?
C26Bb N4Bb C28B 107.7(18) . . ?
C30Bb N4Bb C28B 107.0(18) . . ?
C25Bb C24Bb N4B 116(2) . . ?
C25Bb C24Bb H24C 108.4 . . ?
N4Bb C24Bb H24C 108.4 . . ?
C25Bb C24Bb H24D 108.4 . . ?
N4Bb C24Bb H24D 108.4 . . ?
H24Cb C24Bb H24D 107.5 . . ?
C24Bb C25Bb H25D 109.5 . . ?
C24Bb C25Bb H25E 109.5 . . ?
H25Db C25Bb H25E 109.5 . . ?
C24Bb C25Bb H25F 109.5 . . ?
H25Db C25Bb H25F 109.5 . . ?
H25Eb C25Bb H25F 109.5 . . ?
C27Bb C26Bb N4B 114(2) . . ?
C27Bb C26Bb H26C 108.7 . . ?
N4Bb C26Bb H26C 108.7 . . ?
C27Bb C26Bb H26D 108.7 . . ?
N4Bb C26Bb H26D 108.7 . . ?
H26Cb C26Bb H26D 107.6 . . ?
C26Bb C27Bb H27D 109.5 . . ?
C26Bb C27Bb H27E 109.5 . . ?
H27Db C27Bb H27E 109.5 . . ?
C26Bb C27Bb H27F 109.5 . . ?
H27Db C27Bb H27F 109.5 . . ?
H27Eb C27Bb H27F 109.5 . . ?
N4Bb C28Bb C29B 109(2) . . ?
N4Bb C28Bb H28C 110.0 . . ?
C29Bb C28Bb H28C 110.0 . . ?
N4Bb C28Bb H28D 110.0 . . ?
C29Bb C28Bb H28D 110.0 . . ?
H28Cb C28Bb H28D 108.4 . . ?
C28Bb C29Bb H29D 109.5 . . ?
C28Bb C29Bb H29E 109.5 . . ?
H29Db C29Bb H29E 109.5 . . ?
C28Bb C29Bb H29F 109.5 . . ?
H29Db C29Bb H29F 109.5 . . ?
H29Eb C29Bb H29F 109.5 . . ?
N4Bb C30Bb C31B 115(2) . . ?
N4Bb C30Bb H30C 108.5 . . ?
C31Bb C30Bb H30C 108.5 . . ?
N4Bb C30Bb H30D 108.5 . . ?
C31Bb C30Bb H30D 108.5 . . ?
H30Cb C30Bb H30D 107.5 . . ?
C30Bb C31Bb H31D 109.5 . . ?
C30Bb C31Bb H31E 109.5 . . ?
H31Db C31Bb H31E 109.5 . . ?
C30Bb C31Bb H31F 109.5 . . ?
H31Db C31Bb H31F 109.5 . . ?
H31Eb C31Bb H31F 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O22 N5 O21 120.6(8) . . ?
O22 N5 C32 121.3(8) . . ?
O21 N5 C32 118.0(8) . . ?
N6a C33a H33A 109.5 . . ?
N6a C33a H33B 109.5 . . ?
H33Aa C33a H33B 109.5 . . ?
N6a C33a H33C 109.5 . . ?
H33Aa C33a H33C 109.5 . . ?
H33Ba C33a H33C 109.5 . . ?
O23a N6a O24 129.6(13) . . ?
O23a N6a C33 120.3(13) . . ?
O24a N6a C33 105.6(12) . . ?
N7b C34b H34A 109.5 3_656 . ?
N7b C34b H34B 109.5 3_656 . ?
H34Ab C34b H34B 109.5 . . ?
N7b C34b H34C 109.5 3_656 . ?
H34Ab C34b H34C 109.5 . . ?
H34Bb C34b H34C 109.5 . . ?
O26b N7b O25 110.4(12) . . ?
O26b N7b C34 126.1(12) . 3_656 ?
O25b N7b C34 111.4(12) . 3_656 ?
N8b C35b H35A 109.5 . . ?
N8b C35b H35B 109.5 . . ?
H35Ab C35b H35B 109.5 . . ?
N8b C35b H35C 109.5 . . ?
H35Ab C35b H35C 109.5 . . ?
H35Bb C35b H35C 109.5 . . ?
O28b N8b O27 131(2) . . ?
O28b N8b C35 111(2) . . ?
O27b N8b C35 118(2) . . ?
N9a C36a H36A 109.5 . . ?
N9a C36a H36B 109.5 . . ?
H36Aa C36a H36B 109.5 . . ?
N9a C36a H36C 109.5 . . ?
H36Aa C36a H36C 109.5 . . ?
H36Ba C36a H36C 109.5 . . ?
O30a N9a O29 117.4(14) . . ?
O30a N9a C36 121.9(14) . . ?
O29a N9a C36 120.0(13) . . ?

_refine_diff_density_max         2.153
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.147

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2(p-MePhCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902265'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57.50 H118.50 Mn6 N6.50 O39 V8'
_chemical_formula_weight         2262.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   13.2975(4)
_cell_length_b                   19.0223(5)
_cell_length_c                   20.3933(6)
_cell_angle_alpha                81.7410(10)
_cell_angle_beta                 72.9210(10)
_cell_angle_gamma                73.9560(10)
_cell_volume                     4727.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      72.64

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             2310
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    13.275
_shelx_estimated_absorpt_T_min   0.109
_shelx_estimated_absorpt_T_max   0.350
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3863
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39913
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         72.656
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             26140
_reflns_number_gt                22916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.980

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1358P)²+6.0484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26140
_refine_ls_number_parameters     2534
_refine_ls_number_restraints     1752
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.54950(13) 0.87537(9) 0.23494(9) 0.0284(3) Uani 1 1 d . . . . .
MN2 Mn 0.72133(14) 0.83528(9) 0.11468(8) 0.0293(3) Uani 1 1 d . . . . .
MN3 Mn 0.53950(14) 0.75176(9) 0.16905(9) 0.0287(3) Uani 1 1 d . . . . .
MN4 Mn 0.70219(13) 0.73679(9) 0.25095(8) 0.0266(3) Uani 1 1 d . . . . .
MN5 Mn 0.69228(14) 0.61368(9) 0.18350(8) 0.0303(3) Uani 1 1 d . . . . .
MN6 Mn 0.52167(14) 0.65272(9) 0.30459(8) 0.0278(3) Uani 1 1 d . . . . .
V1 V 0.59304(17) 0.83287(11) 0.38401(10) 0.0355(4) Uani 1 1 d . . . . .
V2 V 0.43877(19) 0.71646(11) 0.45851(10) 0.0409(5) Uani 1 1 d . . . . .
V3 V 0.26483(18) 0.73361(12) 0.37536(12) 0.0436(5) Uani 1 1 d . . . . .
V4 V 0.31307(16) 0.85696(11) 0.24518(12) 0.0398(4) Uani 1 1 d . . . . .
V5 V 0.64623(19) 0.65739(12) 0.03656(10) 0.0423(5) Uani 1 1 d . . . . .
V6 V 0.8062(2) 0.76908(13) -0.03838(11) 0.0471(5) Uani 1 1 d . . . . .
V7 V 0.97858(19) 0.75249(13) 0.04660(13) 0.0488(5) Uani 1 1 d . . . . .
V8 V 0.92897(17) 0.62894(12) 0.17687(13) 0.0443(5) Uani 1 1 d . . . . .
O1 O 0.5629(7) 0.9742(5) 0.1986(4) 0.0395(18) Uani 1 1 d . . . . .
O2 O 0.7016(7) 0.9504(4) 0.1028(4) 0.0412(18) Uani 1 1 d . . . . .
O3 O 0.5682(6) 0.8447(4) 0.1439(4) 0.0302(15) Uani 1 1 d . . . . .
O4 O 0.7040(6) 0.8330(4) 0.2115(4) 0.0293(15) Uani 1 1 d . . . . .
O5 O 0.5441(6) 0.7726(4) 0.2618(4) 0.0320(16) Uani 1 1 d . . . . .
O6 O 0.6965(6) 0.7135(4) 0.1553(4) 0.0338(16) Uani 1 1 d . . . . .
O7 O 0.5386(6) 0.6525(4) 0.2080(4) 0.0280(14) Uani 1 1 d . . . . .
O8 O 0.6782(6) 0.6389(4) 0.2733(4) 0.0280(14) Uani 1 1 d . . . . .
O9 O 0.5476(8) 0.5348(4) 0.3151(4) 0.0422(19) Uani 1 1 d . . . . .
O10 O 0.6797(7) 0.5122(4) 0.2175(4) 0.0397(18) Uani 1 1 d . . . . .
O11 O 0.5464(7) 0.8947(4) 0.3232(4) 0.0358(17) Uani 1 1 d . . . . .
O12 O 0.6923(7) 0.7625(5) 0.3406(4) 0.0395(18) Uani 1 1 d . . . . .
O13 O 0.6462(9) 0.8699(6) 0.4265(5) 0.061(3) Uani 1 1 d . . . . .
O14 O 0.4857(8) 0.7956(4) 0.4438(4) 0.046(2) Uani 1 1 d . . . . .
O15 O 0.5196(7) 0.6552(4) 0.3975(4) 0.0400(18) Uani 1 1 d . . . . .
O16 O 0.4457(10) 0.6766(5) 0.5331(4) 0.059(3) Uani 1 1 d . . . . .
O17 O 0.3015(9) 0.7358(6) 0.4524(5) 0.060(3) Uani 1 1 d . . . . .
O18 O 0.3663(6) 0.6691(5) 0.3267(4) 0.0373(17) Uani 1 1 d . . . . .
O19 O 0.1540(9) 0.7059(6) 0.3951(6) 0.061(3) Uani 1 1 d . . . . .
O20 O 0.2495(8) 0.8181(5) 0.3291(5) 0.055(2) Uani 1 1 d . . . . .
O21 O 0.3880(7) 0.7884(5) 0.1889(5) 0.0402(18) Uani 1 1 d . . . . .
O22 O 0.2202(7) 0.9090(6) 0.2115(6) 0.059(3) Uani 1 1 d . . . . .
O23 O 0.3984(7) 0.9066(5) 0.2513(5) 0.0418(19) Uani 1 1 d . . . . .
O24 O 0.8440(7) 0.5782(5) 0.1661(5) 0.0409(18) Uani 1 1 d . . . . .
O25 O 0.8544(7) 0.6963(4) 0.2308(5) 0.0417(19) Uani 1 1 d . . . . .
O26 O 1.0220(9) 0.5724(6) 0.2091(7) 0.067(3) Uani 1 1 d . . . . .
O27 O 1.0003(9) 0.6651(6) 0.0953(7) 0.067(3) Uani 1 1 d . . . . .
O28 O 0.8755(7) 0.8137(4) 0.0941(4) 0.0393(18) Uani 1 1 d . . . . .
O29 O 1.0878(8) 0.7801(6) 0.0263(6) 0.061(3) Uani 1 1 d . . . . .
O30 O 0.9437(9) 0.7450(7) -0.0294(6) 0.065(3) Uani 1 1 d . . . . .
O31 O 0.7290(7) 0.8296(5) 0.0202(4) 0.0398(18) Uani 1 1 d . . . . .
O32 O 0.8036(13) 0.8058(6) -0.1134(5) 0.076(4) Uani 1 1 d . . . . .
O33 O 0.7579(9) 0.6891(5) -0.0244(5) 0.054(2) Uani 1 1 d . . . . .
O34 O 0.5457(8) 0.7269(5) 0.0798(5) 0.049(2) Uani 1 1 d . . . . .
O35 O 0.5945(11) 0.6189(8) -0.0073(5) 0.076(4) Uani 1 1 d . . . . .
O36 O 0.6944(8) 0.5911(5) 0.0958(4) 0.0418(19) Uani 1 1 d . . . . .
C1 C 0.6276(9) 0.9936(6) 0.1448(6) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.622(3) 1.0743(14) 0.1236(13) 0.048(5) Uani 0.5 1 d D U P A 21
C3 C 0.564(3) 1.1231(15) 0.1682(14) 0.066(6) Uani 0.5 1 d D U P A 21
H3 H 0.524389 1.107491 0.212086 0.079 Uiso 0.5 1 calc R U P A 21
C4 C 0.560(3) 1.1991(15) 0.1523(14) 0.073(7) Uani 0.5 1 d D U P A 21
H4 H 0.516290 1.233732 0.184860 0.087 Uiso 0.5 1 calc R U P A 21
C5 C 0.621(4) 1.2226(14) 0.0885(16) 0.073(6) Uani 0.5 1 d D U P A 21
C6 C 0.679(3) 1.1724(14) 0.0405(16) 0.069(6) Uani 0.5 1 d D U P A 21
H6 H 0.720474 1.186067 -0.003706 0.083 Uiso 0.5 1 calc R U P A 21
C7 C 0.674(3) 1.0991(14) 0.0611(15) 0.059(5) Uani 0.5 1 d D U P A 21
H7 H 0.709571 1.064044 0.027680 0.071 Uiso 0.5 1 calc R U P A 21
C8 C 0.611(4) 1.3037(14) 0.0744(15) 0.074(10) Uani 0.5 1 d D U P A 21
H8A H 0.565958 1.329041 0.115643 0.110 Uiso 0.5 1 calc R U P A 21
H8B H 0.683438 1.313026 0.061921 0.110 Uiso 0.5 1 calc R U P A 21
H8C H 0.577445 1.321799 0.036402 0.110 Uiso 0.5 1 calc R U P A 21
C2B C 0.610(3) 1.0756(14) 0.1330(17) 0.069(6) Uani 0.5 1 d D U P A 22
C3B C 0.519(3) 1.1223(14) 0.1607(15) 0.072(5) Uani 0.5 1 d D U P A 22
H3B H 0.460608 1.104302 0.190813 0.086 Uiso 0.5 1 calc R U P A 22
C4B C 0.506(3) 1.1990(14) 0.1469(15) 0.074(5) Uani 0.5 1 d D U P A 22
H4B H 0.439804 1.232258 0.167921 0.089 Uiso 0.5 1 calc R U P A 22
C5B C 0.591(3) 1.2248(13) 0.102(2) 0.076(5) Uani 0.5 1 d D U P A 22
C6B C 0.688(3) 1.1775(14) 0.0717(19) 0.073(5) Uani 0.5 1 d D U P A 22
H6B H 0.747177 1.193508 0.040516 0.088 Uiso 0.5 1 calc R U P A 22
C7B C 0.691(3) 1.1020(13) 0.0915(18) 0.071(5) Uani 0.5 1 d D U P A 22
H7B H 0.756787 1.067395 0.073295 0.085 Uiso 0.5 1 calc R U P A 22
C8B C 0.573(4) 1.3068(14) 0.089(2) 0.087(8) Uani 0.5 1 d D U P A 22
H8B1 H 0.499177 1.330429 0.115244 0.131 Uiso 0.5 1 calc R U P A 22
H8B2 H 0.625853 1.323104 0.103905 0.131 Uiso 0.5 1 calc R U P A 22
H8B3 H 0.580699 1.320309 0.039965 0.131 Uiso 0.5 1 calc R U P A 22
C9 C 0.6098(13) 0.4934(8) 0.2738(7) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.6114(12) 0.4156(8) 0.2822(7) 0.052(3) Uani 1 1 d . U . . .
C11 C 0.5539(19) 0.3856(10) 0.3455(11) 0.090(7) Uani 1 1 d . U . . .
H11 H 0.512909 0.415297 0.382707 0.108 Uiso 1 1 calc R U . . .
C12 C 0.560(2) 0.3140(11) 0.3501(12) 0.091(6) Uani 1 1 d . U . . .
H12 H 0.526756 0.293499 0.393649 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6098(18) 0.2666(10) 0.2986(11) 0.084(5) Uani 1 1 d . U . . .
C14 C 0.6667(17) 0.2953(9) 0.2395(11) 0.086(6) Uani 1 1 d . U . . .
H14 H 0.701888 0.265946 0.201342 0.104 Uiso 1 1 calc R U . . .
C15 C 0.6736(18) 0.3639(10) 0.2344(9) 0.079(5) Uani 1 1 d . U . . .
H15 H 0.724526 0.379183 0.195455 0.095 Uiso 1 1 calc R U . . .
C16 C 0.604(2) 0.1901(11) 0.3123(13) 0.110(9) Uani 1 1 d . U . . .
H16A H 0.557808 0.183262 0.358743 0.166 Uiso 1 1 calc R U . . .
H16B H 0.573835 0.177222 0.278671 0.166 Uiso 1 1 calc R U . . .
H16C H 0.677375 0.158503 0.308751 0.166 Uiso 1 1 calc R U . . .
MN7 Mn 0.04540(15) 0.35880(10) 0.75911(9) 0.0361(4) Uani 1 1 d . . . . .
MN8 Mn -0.00287(15) 0.35689(10) 0.63235(9) 0.0360(4) Uani 1 1 d . . . . .
MN9 Mn 0.01161(14) 0.22116(10) 0.73588(9) 0.0340(4) Uani 1 1 d . . . . .
MN10 Mn 0.21257(14) 0.26482(10) 0.66056(9) 0.0329(4) Uani 1 1 d . . . . .
MN11 Mn 0.18365(15) 0.12262(10) 0.63741(9) 0.0349(4) Uani 1 1 d . . . . .
MN12 Mn 0.22856(15) 0.12833(10) 0.76408(9) 0.0354(4) Uani 1 1 d . . . . .
V9 V 0.2910(2) 0.34301(13) 0.75916(12) 0.0473(5) Uani 1 1 d . . . . .
V10 V 0.3618(2) 0.18676(14) 0.84980(13) 0.0572(6) Uani 1 1 d . . . . .
V11 V 0.1420(3) 0.14234(13) 0.93224(11) 0.0606(7) Uani 1 1 d . . . . .
V12 V -0.0633(2) 0.26746(12) 0.89225(11) 0.0527(6) Uani 1 1 d . . . . .
V13 V 0.2859(2) 0.21707(13) 0.50603(10) 0.0475(5) Uani 1 1 d . . . . .
V14 V 0.0793(2) 0.34191(15) 0.46528(11) 0.0565(6) Uani 1 1 d . . . . .
V15 V -0.1352(2) 0.29548(15) 0.54755(13) 0.0575(6) Uani 1 1 d . . . . .
V16 V -0.06141(19) 0.13893(13) 0.63689(12) 0.0469(5) Uani 1 1 d . . . . .
O37 O -0.0334(9) 0.4617(5) 0.7543(5) 0.051(2) Uani 1 1 d . . . . .
O38 O -0.0782(7) 0.4689(5) 0.6551(5) 0.046(2) Uani 1 1 d . . . . .
O39 O -0.0519(6) 0.3224(4) 0.7273(4) 0.0362(16) Uani 1 1 d . . . . .
O40 O 0.1208(7) 0.3611(4) 0.6623(4) 0.0361(17) Uani 1 1 d . . . . .
O41 O 0.1242(6) 0.2554(4) 0.7559(4) 0.0340(16) Uani 1 1 d . . . . .
O42 O 0.0981(7) 0.2337(5) 0.6413(4) 0.0427(19) Uani 1 1 d . . . . .
O43 O 0.1093(6) 0.1236(4) 0.7341(4) 0.0357(16) Uani 1 1 d . . . . .
O44 O 0.2790(6) 0.1602(4) 0.6702(4) 0.0343(16) Uani 1 1 d . . . . .
O45 O 0.3070(7) 0.0147(5) 0.7462(4) 0.044(2) Uani 1 1 d . . . . .
O46 O 0.2720(8) 0.0149(5) 0.6469(5) 0.051(2) Uani 1 1 d . . . . .
O47 O 0.1544(8) 0.3857(5) 0.7833(5) 0.047(2) Uani 1 1 d . . . . .
O48 O 0.3154(7) 0.2965(5) 0.6872(5) 0.0437(19) Uani 1 1 d . . . . .
O49 O 0.3605(10) 0.4037(6) 0.7385(6) 0.064(3) Uani 1 1 d . . . . .
O50 O 0.3372(9) 0.2805(5) 0.8281(5) 0.057(2) Uani 1 1 d . . . . .
O51 O 0.3505(8) 0.1405(5) 0.7865(5) 0.050(2) Uani 1 1 d . . . . .
O52 O 0.4841(13) 0.1552(7) 0.8587(8) 0.092(5) Uani 1 1 d . . . . .
O53 O 0.2656(11) 0.1658(6) 0.9287(5) 0.069(3) Uani 1 1 d . . . . .
O54 O 0.1620(8) 0.1026(5) 0.8572(4) 0.049(2) Uani 1 1 d . . . . .
O55 O 0.1128(11) 0.0839(6) 0.9965(5) 0.072(3) Uani 1 1 d . . . . .
O56 O 0.0348(12) 0.2198(6) 0.9397(5) 0.077(4) Uani 1 1 d . . . . .
O57 O -0.0654(8) 0.2140(5) 0.8304(5) 0.047(2) Uani 1 1 d . . . . .
O58 O -0.1799(11) 0.2846(7) 0.9481(6) 0.078(4) Uani 1 1 d . . . . .
O59 O -0.0353(8) 0.3488(5) 0.8514(4) 0.046(2) Uani 1 1 d . . . . .
O60 O 0.2644(7) 0.1342(5) 0.5448(4) 0.0445(19) Uani 1 1 d . . . . .
O61 O 0.2852(7) 0.2724(5) 0.5666(4) 0.0440(19) Uani 1 1 d . . . . .
O62 O 0.4014(11) 0.2021(7) 0.4504(5) 0.076(3) Uani 1 1 d . . . . .
O63 O 0.1840(11) 0.2597(7) 0.4604(5) 0.072(3) Uani 1 1 d . . . . .
O64 O 0.0612(7) 0.3827(5) 0.5380(4) 0.0441(19) Uani 1 1 d . . . . .
O65 O 0.1100(12) 0.3975(8) 0.3992(6) 0.084(4) Uani 1 1 d . . . . .
O66 O -0.0493(10) 0.3198(7) 0.4700(5) 0.071(3) Uani 1 1 d . . . . .
O67 O -0.1256(7) 0.3410(5) 0.6111(5) 0.046(2) Uani 1 1 d . . . . .
O68 O -0.2577(10) 0.3196(7) 0.5409(7) 0.076(3) Uani 1 1 d . . . . .
O69 O -0.0935(10) 0.1974(6) 0.5647(6) 0.067(3) Uani 1 1 d . . . . .
O70 O -0.0887(7) 0.1870(5) 0.7085(5) 0.046(2) Uani 1 1 d . . . . .
O71 O -0.1339(9) 0.0798(6) 0.6535(6) 0.066(3) Uani 1 1 d . . . . .
O72 O 0.0725(8) 0.0936(5) 0.6142(4) 0.047(2) Uani 1 1 d . . . . .
C17 C -0.0753(11) 0.4953(7) 0.7068(7) 0.045(3) Uani 1 1 d . . . . .
C18 C -0.113(2) 0.5793(12) 0.7092(11) 0.039(4) Uani 0.5 1 d D U P B 9
C19 C -0.0750(18) 0.6121(11) 0.7484(10) 0.045(4) Uani 0.5 1 d D U P B 9
H19 H -0.024430 0.583374 0.772341 0.054 Uiso 0.5 1 calc R U P B 9
C20 C -0.1097(19) 0.6884(12) 0.7536(11) 0.048(4) Uani 0.5 1 d D U P B 9
H20 H -0.083766 0.712275 0.780707 0.057 Uiso 0.5 1 calc R U P B 9
C21 C -0.185(3) 0.7281(13) 0.7168(15) 0.053(4) Uani 0.5 1 d D U P B 9
C22 C -0.226(3) 0.6950(14) 0.6793(15) 0.053(5) Uani 0.5 1 d D U P B 9
H22 H -0.280980 0.721180 0.657669 0.064 Uiso 0.5 1 calc R U P B 9
C23 C -0.181(3) 0.6201(14) 0.6750(14) 0.049(4) Uani 0.5 1 d D U P B 9
H23 H -0.201409 0.596233 0.644727 0.059 Uiso 0.5 1 calc R U P B 9
C24 C -0.225(3) 0.8107(13) 0.7222(17) 0.056(6) Uani 0.5 1 d D U P B 9
H24A H -0.188190 0.826295 0.750641 0.084 Uiso 0.5 1 calc R U P B 9
H24B H -0.209191 0.835467 0.676169 0.084 Uiso 0.5 1 calc R U P B 9
H24C H -0.303504 0.823362 0.743311 0.084 Uiso 0.5 1 calc R U P B 9
C18B C -0.136(3) 0.5731(18) 0.724(2) 0.089(12) Uani 0.5 1 d D U P B 10
C19B C -0.174(3) 0.6026(17) 0.7856(17) 0.096(11) Uani 0.5 1 d D U P B 10
H19B H -0.169835 0.570892 0.825713 0.116 Uiso 0.5 1 calc R U P B 10
C20B C -0.219(3) 0.6773(19) 0.793(2) 0.116(13) Uani 0.5 1 d D U P B 10
H20B H -0.244557 0.697000 0.837171 0.139 Uiso 0.5 1 calc R U P B 10
C21B C -0.226(4) 0.7222(18) 0.732(2) 0.122(16) Uani 0.5 1 d D U P B 10
C22B C -0.186(4) 0.694(2) 0.669(2) 0.15(2) Uani 0.5 1 d D U P B 10
H22B H -0.180843 0.724207 0.627714 0.176 Uiso 0.5 1 calc R U P B 10
C23B C -0.152(3) 0.618(2) 0.6707(19) 0.127(18) Uani 0.5 1 d D U P B 10
H23B H -0.138468 0.596636 0.628804 0.152 Uiso 0.5 1 calc R U P B 10
C24B C -0.269(4) 0.8051(19) 0.732(3) 0.16(3) Uani 0.5 1 d D U P B 10
H24D H -0.296084 0.819825 0.779464 0.239 Uiso 0.5 1 calc R U P B 10
H24E H -0.210068 0.828387 0.706969 0.239 Uiso 0.5 1 calc R U P B 10
H24F H -0.327922 0.820510 0.709508 0.239 Uiso 0.5 1 calc R U P B 10
C25 C 0.3118(11) -0.0175(7) 0.6968(6) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.370(4) -0.0945(14) 0.6893(16) 0.073(7) Uani 0.5 1 d D U P C 11
C27 C 0.372(3) -0.1389(16) 0.7518(15) 0.081(7) Uani 0.5 1 d D U P C 11
H27 H 0.343218 -0.119030 0.795620 0.097 Uiso 0.5 1 calc R U P C 11
C28 C 0.420(3) -0.2143(16) 0.7440(17) 0.092(8) Uani 0.5 1 d D U P C 11
H28 H 0.421075 -0.245048 0.784968 0.110 Uiso 0.5 1 calc R U P C 11
C29 C 0.465(5) -0.2471(15) 0.6841(17) 0.089(7) Uani 0.5 1 d D U P C 11
C30 C 0.463(4) -0.2038(15) 0.6261(16) 0.082(7) Uani 0.5 1 d D U P C 11
H30 H 0.494562 -0.224726 0.582859 0.099 Uiso 0.5 1 calc R U P C 11
C31 C 0.416(3) -0.1295(14) 0.6282(15) 0.074(6) Uani 0.5 1 d D U P C 11
H31 H 0.415565 -0.100934 0.585988 0.089 Uiso 0.5 1 calc R U P C 11
C32 C 0.513(6) -0.3311(17) 0.681(3) 0.119(14) Uani 0.5 1 d D U P C 11
H32A H 0.508253 -0.353827 0.727759 0.178 Uiso 0.5 1 calc R U P C 11
H32B H 0.472580 -0.351557 0.658904 0.178 Uiso 0.5 1 calc R U P C 11
H32C H 0.589711 -0.340891 0.654413 0.178 Uiso 0.5 1 calc R U P C 11
C26B C 0.362(2) -0.0955(13) 0.6949(12) 0.042(4) Uani 0.5 1 d D U P C 12
C27B C 0.4252(19) -0.1306(13) 0.7413(13) 0.044(4) Uani 0.5 1 d D U P C 12
H27B H 0.439703 -0.103398 0.771555 0.053 Uiso 0.5 1 calc R U P C 12
C28B C 0.466(2) -0.2074(14) 0.7404(13) 0.052(5) Uani 0.5 1 d D U P C 12
H28B H 0.507634 -0.231762 0.771357 0.063 Uiso 0.5 1 calc R U P C 12
C29B C 0.448(3) -0.2484(13) 0.6975(14) 0.056(5) Uani 0.5 1 d D U P C 12
C30B C 0.388(3) -0.2134(14) 0.6547(14) 0.061(5) Uani 0.5 1 d D U P C 12
H30B H 0.374808 -0.241579 0.624564 0.073 Uiso 0.5 1 calc R U P C 12
C31B C 0.343(2) -0.1385(13) 0.6521(13) 0.053(4) Uani 0.5 1 d D U P C 12
H31B H 0.299781 -0.116565 0.621260 0.064 Uiso 0.5 1 calc R U P C 12
C32B C 0.484(3) -0.3333(14) 0.7008(18) 0.069(9) Uani 0.5 1 d D U P C 12
H32D H 0.527008 -0.350947 0.734052 0.103 Uiso 0.5 1 calc R U P C 12
H32E H 0.419223 -0.353071 0.715283 0.103 Uiso 0.5 1 calc R U P C 12
H32F H 0.527296 -0.349589 0.655352 0.103 Uiso 0.5 1 calc R U P C 12
N1 N 0.6099(11) 0.0586(10) 0.5902(8) 0.086(4) Uani 1 1 d D U . . .
C33 C 0.5493(15) 0.0495(13) 0.6626(11) 0.097(5) Uani 1 1 d D U . . .
H33A H 0.523968 0.004160 0.668497 0.117 Uiso 1 1 calc R U . . .
H33B H 0.483858 0.090959 0.671689 0.117 Uiso 1 1 calc R U . . .
C34 C 0.607(2) 0.0455(16) 0.7172(12) 0.113(8) Uani 1 1 d D U . . .
H34A H 0.558114 0.039449 0.762755 0.170 Uiso 1 1 calc R U . . .
H34B H 0.671050 0.003575 0.710431 0.170 Uiso 1 1 calc R U . . .
H34C H 0.630763 0.090757 0.713637 0.170 Uiso 1 1 calc R U . . .
C35 C 0.649(2) 0.1201(14) 0.5757(12) 0.099(5) Uani 1 1 d . U . . .
H35A H 0.693481 0.120140 0.527418 0.119 Uiso 1 1 calc R U . . .
H35B H 0.696818 0.117256 0.605399 0.119 Uiso 1 1 calc R U . . .
C36 C 0.557(3) 0.1967(14) 0.586(2) 0.142(11) Uani 1 1 d . U . . .
H36A H 0.592629 0.237428 0.574301 0.213 Uiso 1 1 calc R U . . .
H36B H 0.510315 0.201002 0.555690 0.213 Uiso 1 1 calc R U . . .
H36C H 0.513660 0.198111 0.633854 0.213 Uiso 1 1 calc R U . . .
C37 C 0.540(2) 0.0560(12) 0.5453(14) 0.109(6) Uani 1 1 d . U . . .
H37A H 0.508292 0.013380 0.563379 0.131 Uiso 1 1 calc R U . . .
H37B H 0.478537 0.100255 0.553360 0.131 Uiso 1 1 calc R U . . .
C38 C 0.577(2) 0.0520(14) 0.4765(15) 0.110(7) Uani 1 1 d . U . . .
H38A H 0.518314 0.050867 0.457494 0.165 Uiso 1 1 calc R U . . .
H38B H 0.605732 0.094832 0.456012 0.165 Uiso 1 1 calc R U . . .
H38C H 0.635738 0.007223 0.466115 0.165 Uiso 1 1 calc R U . . .
C39 C 0.7119(17) -0.0100(13) 0.5733(12) 0.103(6) Uani 1 1 d D U . . .
H39A H 0.754129 -0.003484 0.524968 0.124 Uiso 1 1 calc R U . . .
H39B H 0.759390 -0.011655 0.603128 0.124 Uiso 1 1 calc R U . . .
C40 C 0.680(3) -0.0829(12) 0.5837(18) 0.184(16) Uani 1 1 d D U . . .
H40A H 0.746021 -0.122956 0.572503 0.276 Uiso 1 1 calc R U . . .
H40B H 0.639931 -0.090402 0.631659 0.276 Uiso 1 1 calc R U . . .
H40C H 0.634668 -0.082226 0.553452 0.276 Uiso 1 1 calc R U . . .
N2 N -0.3761(13) 0.3730(12) 0.8026(11) 0.122(4) Uani 1 1 d D U . . .
C41 C -0.2881(17) 0.3952(15) 0.8236(14) 0.131(6) Uani 1 1 d D U . . .
H41A H -0.265552 0.357119 0.858479 0.158 Uiso 1 1 calc R U . . .
H41B H -0.224856 0.391128 0.782656 0.158 Uiso 1 1 calc R U . . .
C42 C -0.3048(18) 0.4662(14) 0.8507(15) 0.180(10) Uani 1 1 d D U . . .
H42A H -0.238141 0.468656 0.860640 0.271 Uiso 1 1 calc R U . . .
H42B H -0.323219 0.505857 0.816555 0.271 Uiso 1 1 calc R U . . .
H42C H -0.364270 0.471552 0.893039 0.271 Uiso 1 1 calc R U . . .
C43 C -0.4685(19) 0.3598(17) 0.8552(14) 0.141(6) Uani 1 1 d D U . . .
H43A H -0.521439 0.350546 0.834083 0.169 Uiso 1 1 calc R U . . .
H43B H -0.504280 0.403442 0.882262 0.169 Uiso 1 1 calc R U . . .
C44 C -0.435(2) 0.2968(19) 0.9001(17) 0.155(9) Uani 1 1 d D U . . .
H44A H -0.498270 0.287941 0.936042 0.232 Uiso 1 1 calc R U . . .
H44B H -0.400056 0.253587 0.873194 0.232 Uiso 1 1 calc R U . . .
H44C H -0.382936 0.306366 0.921266 0.232 Uiso 1 1 calc R U . . .
C45 C -0.3145(15) 0.3122(14) 0.7568(13) 0.109(5) Uani 1 1 d D U . . .
H45A H -0.259560 0.330664 0.719210 0.131 Uiso 1 1 calc R U . . .
H45B H -0.274525 0.272658 0.783691 0.131 Uiso 1 1 calc R U . . .
C46 C -0.3753(16) 0.2792(13) 0.7254(13) 0.103(6) Uani 1 1 d D U . . .
H46A H -0.324915 0.240198 0.696783 0.154 Uiso 1 1 calc R U . . .
H46B H -0.428353 0.258590 0.761615 0.154 Uiso 1 1 calc R U . . .
H46C H -0.413318 0.316869 0.696830 0.154 Uiso 1 1 calc R U . . .
C47 C -0.4377(17) 0.4411(14) 0.7653(14) 0.130(6) Uani 1 1 d D U . . .
H47A H -0.494745 0.427890 0.750994 0.156 Uiso 1 1 calc R U . . .
H47B H -0.473425 0.480683 0.797313 0.156 Uiso 1 1 calc R U . . .
C48 C -0.358(2) 0.4690(16) 0.7012(14) 0.150(10) Uani 1 1 d D U . . .
H48A H -0.398665 0.511844 0.678508 0.225 Uiso 1 1 calc R U . . .
H48B H -0.302606 0.482831 0.715478 0.225 Uiso 1 1 calc R U . . .
H48C H -0.323896 0.430113 0.669225 0.225 Uiso 1 1 calc R U . . .
N3 N 0.2742(14) 0.5109(8) 0.5526(8) 0.087(3) Uani 1 1 d D U . . .
C49 C 0.320(2) 0.5161(12) 0.4713(10) 0.113(5) Uani 1 1 d D U . . .
H49A H 0.289856 0.566020 0.453019 0.135 Uiso 1 1 calc R U . . .
H49B H 0.400084 0.508013 0.459406 0.135 Uiso 1 1 calc R U . . .
C50 C 0.293(3) 0.4606(16) 0.4372(9) 0.128(7) Uani 1 1 d D U . . .
H50A H 0.322859 0.466034 0.387319 0.192 Uiso 1 1 calc R U . . .
H50B H 0.323957 0.410908 0.454374 0.192 Uiso 1 1 calc R U . . .
H50C H 0.213703 0.468930 0.447985 0.192 Uiso 1 1 calc R U . . .
C51 C 0.308(2) 0.4365(11) 0.5802(11) 0.107(5) Uani 1 1 d D U . . .
H51A H 0.282100 0.403351 0.559546 0.129 Uiso 1 1 calc R U . . .
H51B H 0.275514 0.433467 0.630504 0.129 Uiso 1 1 calc R U . . .
C52 C 0.428(2) 0.4123(12) 0.5659(17) 0.126(8) Uani 1 1 d D U . . .
H52A H 0.448368 0.361809 0.585136 0.189 Uiso 1 1 calc R U . . .
H52B H 0.460211 0.414429 0.516096 0.189 Uiso 1 1 calc R U . . .
H52C H 0.453631 0.444517 0.586987 0.189 Uiso 1 1 calc R U . . .
C53 C 0.312(2) 0.5656(10) 0.5755(12) 0.103(4) Uani 1 1 d D U . . .
H53A H 0.283656 0.614608 0.554576 0.124 Uiso 1 1 calc R U . . .
H53B H 0.392638 0.554241 0.559878 0.124 Uiso 1 1 calc R U . . .
C54 C 0.276(3) 0.5671(14) 0.6521(13) 0.126(7) Uani 1 1 d D U . . .
H54A H 0.302972 0.604177 0.666173 0.188 Uiso 1 1 calc R U . . .
H54B H 0.196903 0.579139 0.667559 0.188 Uiso 1 1 calc R U . . .
H54C H 0.305759 0.518842 0.672855 0.188 Uiso 1 1 calc R U . . .
C55 C 0.1503(16) 0.5228(12) 0.5726(11) 0.106(5) Uani 1 1 d D U . . .
H55A H 0.124252 0.511174 0.622605 0.127 Uiso 1 1 calc R U . . .
H55B H 0.131479 0.488684 0.548374 0.127 Uiso 1 1 calc R U . . .
C56 C 0.0911(18) 0.6031(15) 0.5542(14) 0.121(8) Uani 1 1 d D U . . .
H56A H 0.012539 0.608237 0.567773 0.181 Uiso 1 1 calc R U . . .
H56B H 0.108290 0.637053 0.578781 0.181 Uiso 1 1 calc R U . . .
H56C H 0.115516 0.614566 0.504560 0.181 Uiso 1 1 calc R U . . .
N4 N -0.0314(18) -0.0339(12) 0.8432(9) 0.098(4) Uani 0.5 1 d D U P D 1
C57 C -0.075(2) 0.0466(13) 0.8240(17) 0.100(5) Uani 0.5 1 d D U P D 1
H57A H -0.049045 0.075825 0.848947 0.120 Uiso 0.5 1 calc R U P D 1
H57B H -0.042542 0.055883 0.774328 0.120 Uiso 0.5 1 calc R U P D 1
C58 C -0.195(2) 0.0754(16) 0.837(2) 0.097(7) Uani 0.5 1 d D U P D 1
H58A H -0.211358 0.127710 0.822670 0.146 Uiso 0.5 1 calc R U P D 1
H58B H -0.222326 0.048780 0.811765 0.146 Uiso 0.5 1 calc R U P D 1
H58C H -0.228860 0.068814 0.886730 0.146 Uiso 0.5 1 calc R U P D 1
C59 C -0.092(3) -0.0523(18) 0.9190(11) 0.100(5) Uani 0.5 1 d D U P D 1
H59A H -0.170947 -0.031201 0.925183 0.120 Uiso 0.5 1 calc R U P D 1
H59B H -0.080241 -0.106228 0.926793 0.120 Uiso 0.5 1 calc R U P D 1
C60 C -0.058(4) -0.024(3) 0.9731(12) 0.110(7) Uani 0.5 1 d D U P D 1
H60A H -0.099667 -0.038378 1.019004 0.166 Uiso 0.5 1 calc R U P D 1
H60B H 0.019831 -0.046124 0.968471 0.166 Uiso 0.5 1 calc R U P D 1
H60C H -0.071052 0.029051 0.966858 0.166 Uiso 0.5 1 calc R U P D 1
C61 C 0.084(2) -0.0436(19) 0.8378(14) 0.102(5) Uani 0.5 1 d D U P D 1
H61A H 0.105505 0.002524 0.818022 0.123 Uiso 0.5 1 calc R U P D 1
H61B H 0.128142 -0.082484 0.806173 0.123 Uiso 0.5 1 calc R U P D 1
C62 C 0.109(3) -0.065(3) 0.9091(19) 0.126(8) Uani 0.5 1 d D U P D 1
H62A H 0.186658 -0.070822 0.903534 0.188 Uiso 0.5 1 calc R U P D 1
H62B H 0.066746 -0.025952 0.940209 0.188 Uiso 0.5 1 calc R U P D 1
H62C H 0.089368 -0.110906 0.928368 0.188 Uiso 0.5 1 calc R U P D 1
C63 C -0.052(3) -0.0833(18) 0.7991(12) 0.102(5) Uani 0.5 1 d D U P D 1
H63A H -0.028306 -0.134797 0.816617 0.122 Uiso 0.5 1 calc R U P D 1
H63B H -0.130650 -0.072263 0.804239 0.122 Uiso 0.5 1 calc R U P D 1
C64 C 0.001(4) -0.077(2) 0.7306(12) 0.095(7) Uani 0.5 1 d D U P D 1
H64A H -0.016768 -0.110544 0.705864 0.142 Uiso 0.5 1 calc R U P D 1
H64B H -0.023364 -0.026417 0.712241 0.142 Uiso 0.5 1 calc R U P D 1
H64C H 0.079171 -0.089068 0.724643 0.142 Uiso 0.5 1 calc R U P D 1
N4B N -0.0400(18) -0.0303(11) 0.8533(9) 0.099(4) Uani 0.5 1 d D U P E 2
C57B C -0.157(2) -0.0302(16) 0.8602(17) 0.104(5) Uani 0.5 1 d D U P E 2
H57C H -0.156159 -0.072548 0.836820 0.125 Uiso 0.5 1 calc R U P E 2
H57D H -0.192498 -0.038533 0.909646 0.125 Uiso 0.5 1 calc R U P E 2
C58B C -0.226(3) 0.036(2) 0.833(3) 0.135(11) Uani 0.5 1 d D U P E 2
H58D H -0.298851 0.029456 0.840560 0.203 Uiso 0.5 1 calc R U P E 2
H58E H -0.230274 0.078858 0.856673 0.203 Uiso 0.5 1 calc R U P E 2
H58F H -0.193783 0.044699 0.783540 0.203 Uiso 0.5 1 calc R U P E 2
C59B C -0.039(3) 0.0436(15) 0.8770(15) 0.104(5) Uani 0.5 1 d D U P E 2
H59C H 0.033793 0.039102 0.883341 0.124 Uiso 0.5 1 calc R U P E 2
H59D H -0.049444 0.082300 0.839883 0.124 Uiso 0.5 1 calc R U P E 2
C60B C -0.124(4) 0.068(2) 0.9431(19) 0.115(9) Uani 0.5 1 d D U P E 2
H60D H -0.117319 0.114951 0.954042 0.173 Uiso 0.5 1 calc R U P E 2
H60E H -0.196560 0.074422 0.937176 0.173 Uiso 0.5 1 calc R U P E 2
H60F H -0.113143 0.031130 0.980728 0.173 Uiso 0.5 1 calc R U P E 2
C61B C 0.002(2) -0.0918(16) 0.8984(13) 0.107(5) Uani 0.5 1 d D U P E 2
H61C H -0.042573 -0.127975 0.907421 0.129 Uiso 0.5 1 calc R U P E 2
H61D H -0.005011 -0.073493 0.942984 0.129 Uiso 0.5 1 calc R U P E 2
C62B C 0.123(3) -0.130(3) 0.866(2) 0.128(10) Uani 0.5 1 d D U P E 2
H62D H 0.148119 -0.170666 0.897217 0.192 Uiso 0.5 1 calc R U P E 2
H62E H 0.129673 -0.148970 0.822087 0.192 Uiso 0.5 1 calc R U P E 2
H62F H 0.167210 -0.094523 0.857628 0.192 Uiso 0.5 1 calc R U P E 2
C63B C 0.028(2) -0.0343(13) 0.7792(10) 0.099(5) Uani 0.5 1 d D U P E 2
H63C H 0.104187 -0.037615 0.777739 0.119 Uiso 0.5 1 calc R U P E 2
H63D H 0.026426 -0.079629 0.761367 0.119 Uiso 0.5 1 calc R U P E 2
C64B C -0.006(2) 0.0243(17) 0.7370(12) 0.121(9) Uani 0.5 1 d D U P E 2
H64D H 0.040856 0.018316 0.690155 0.181 Uiso 0.5 1 calc R U P E 2
H64E H -0.081177 0.027370 0.737160 0.181 Uiso 0.5 1 calc R U P E 2
H64F H -0.003333 0.069428 0.753549 0.181 Uiso 0.5 1 calc R U P E 2
N5 N 0.2052(8) 1.0403(6) 0.3970(5) 0.049(2) Uani 1 1 d D . . . .
C65 C 0.2783(12) 1.0899(7) 0.3894(7) 0.056(3) Uani 1 1 d D . . . .
H65A H 0.287229 1.093583 0.435176 0.067 Uiso 1 1 calc R U . . .
H65B H 0.242778 1.139457 0.373072 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3903(14) 1.0653(10) 0.3401(9) 0.074(5) Uani 1 1 d D . . . .
H66A H 0.432979 1.100564 0.338016 0.112 Uiso 1 1 calc R U . . .
H66B H 0.427344 1.016829 0.356381 0.112 Uiso 1 1 calc R U . . .
H66C H 0.382814 1.062785 0.294167 0.112 Uiso 1 1 calc R U . . .
C67 C 0.2564(12) 0.9629(7) 0.4228(7) 0.054(3) Uani 1 1 d D . . . .
H67A H 0.206680 0.931264 0.426717 0.065 Uiso 1 1 calc R U . . .
H67B H 0.324870 0.942930 0.388238 0.065 Uiso 1 1 calc R U . . .
C68 C 0.2802(17) 0.9589(10) 0.4907(8) 0.078(5) Uani 1 1 d D . . . .
H68A H 0.312658 0.907843 0.503759 0.117 Uiso 1 1 calc R U . . .
H68B H 0.331004 0.988903 0.487202 0.117 Uiso 1 1 calc R U . . .
H68C H 0.212637 0.977219 0.525738 0.117 Uiso 1 1 calc R U . . .
C69 C 0.1009(13) 1.0748(10) 0.4476(9) 0.078(5) Uani 1 1 d D . . . .
H69A H 0.072022 1.124685 0.428458 0.093 Uiso 1 1 calc R U . . .
H69B H 0.117870 1.080171 0.490428 0.093 Uiso 1 1 calc R U . . .
C70 C 0.0125(14) 1.0340(19) 0.4659(14) 0.144(14) Uani 1 1 d D . . . .
H70A H -0.051392 1.061029 0.498861 0.216 Uiso 1 1 calc R U . . .
H70B H -0.007250 1.029655 0.424207 0.216 Uiso 1 1 calc R U . . .
H70C H 0.038737 0.985006 0.486365 0.216 Uiso 1 1 calc R U . . .
C71 C 0.1834(13) 1.0334(11) 0.3315(7) 0.080(6) Uani 1 1 d D . . . .
H71A H 0.251101 1.004875 0.301450 0.096 Uiso 1 1 calc R U . . .
H71B H 0.128698 1.004272 0.341432 0.096 Uiso 1 1 calc R U . . .
C72 C 0.146(3) 1.0992(18) 0.2940(13) 0.167(17) Uani 1 1 d D . . . .
H72A H 0.134752 1.087651 0.251858 0.251 Uiso 1 1 calc R U . . .
H72B H 0.077707 1.127496 0.322162 0.251 Uiso 1 1 calc R U . . .
H72C H 0.200561 1.128102 0.282033 0.251 Uiso 1 1 calc R U . . .
N6 N 0.8150(12) 0.5649(9) 0.4382(9) 0.135(5) Uani 1 1 d D U . . .
C73 C 0.8029(18) 0.5483(13) 0.3720(10) 0.139(6) Uani 1 1 d D U . . .
H73A H 0.825136 0.586094 0.336062 0.167 Uiso 1 1 calc R U . . .
H73B H 0.725168 0.552266 0.377322 0.167 Uiso 1 1 calc R U . . .
C74 C 0.867(3) 0.4738(15) 0.3473(13) 0.161(9) Uani 1 1 d D U . . .
H74A H 0.854538 0.467770 0.303808 0.241 Uiso 1 1 calc R U . . .
H74B H 0.944930 0.469590 0.340421 0.241 Uiso 1 1 calc R U . . .
H74C H 0.844734 0.435685 0.381775 0.241 Uiso 1 1 calc R U . . .
C75 C 0.7844(19) 0.5057(12) 0.4943(11) 0.156(8) Uani 1 1 d D U . . .
H75A H 0.833588 0.457507 0.480747 0.187 Uiso 1 1 calc R U . . .
H75B H 0.795160 0.516131 0.537656 0.187 Uiso 1 1 calc R U . . .
C76 C 0.669(2) 0.5017(19) 0.5069(19) 0.177(12) Uani 1 1 d D U . . .
H76A H 0.653611 0.463215 0.543014 0.265 Uiso 1 1 calc R U . . .
H76B H 0.619833 0.548939 0.521328 0.265 Uiso 1 1 calc R U . . .
H76C H 0.658269 0.490304 0.464409 0.265 Uiso 1 1 calc R U . . .
C77 C 0.7369(14) 0.6389(11) 0.4511(12) 0.141(7) Uani 1 1 d D U . . .
H77A H 0.758968 0.673598 0.411837 0.169 Uiso 1 1 calc R U . . .
H77B H 0.663933 0.634820 0.452019 0.169 Uiso 1 1 calc R U . . .
C78 C 0.728(2) 0.6713(15) 0.5162(15) 0.158(9) Uani 1 1 d D U . . .
H78A H 0.675610 0.719151 0.519670 0.237 Uiso 1 1 calc R U . . .
H78B H 0.704014 0.638477 0.555889 0.237 Uiso 1 1 calc R U . . .
H78C H 0.799332 0.677369 0.515589 0.237 Uiso 1 1 calc R U . . .
C79 C 0.9245(16) 0.5699(15) 0.4352(15) 0.142(6) Uani 1 1 d D U . . .
H79A H 0.923904 0.581240 0.481185 0.171 Uiso 1 1 calc R U . . .
H79B H 0.974705 0.521023 0.425729 0.171 Uiso 1 1 calc R U . . .
C80 C 0.9672(16) 0.6222(18) 0.3860(15) 0.146(9) Uani 1 1 d D U . . .
H80A H 1.040215 0.620516 0.388761 0.219 Uiso 1 1 calc R U . . .
H80B H 0.971022 0.610843 0.339844 0.219 Uiso 1 1 calc R U . . .
H80C H 0.920041 0.671272 0.395495 0.219 Uiso 1 1 calc R U . . .
N7 N 1.3379(11) 0.5397(8) 0.1700(9) 0.101(4) Uani 1 1 d D U . . .
C81 C 1.4598(12) 0.5219(14) 0.1344(11) 0.127(8) Uani 1 1 d D U . . .
H81A H 1.485756 0.566972 0.129278 0.152 Uiso 1 1 calc R U . . .
H81B H 1.498386 0.485336 0.164220 0.152 Uiso 1 1 calc R U . . .
C82 C 1.4891(19) 0.4922(17) 0.0641(16) 0.149(12) Uani 1 1 d D U . . .
H82A H 1.567955 0.482074 0.044379 0.223 Uiso 1 1 calc R U . . .
H82B H 1.465510 0.446900 0.068852 0.223 Uiso 1 1 calc R U . . .
H82C H 1.452867 0.528622 0.033873 0.223 Uiso 1 1 calc R U . . .
C83 C 1.2913(15) 0.4706(9) 0.1843(10) 0.094(5) Uani 1 1 d D U . . .
H83A H 1.212132 0.486235 0.205442 0.113 Uiso 1 1 calc R U . . .
H83B H 1.301672 0.451220 0.139582 0.113 Uiso 1 1 calc R U . . .
C84 C 1.341(2) 0.4075(13) 0.2309(14) 0.121(8) Uani 1 1 d D U . . .
H84A H 1.305468 0.367197 0.236391 0.181 Uiso 1 1 calc R U . . .
H84B H 1.418619 0.390046 0.210018 0.181 Uiso 1 1 calc R U . . .
H84C H 1.328790 0.425174 0.276092 0.181 Uiso 1 1 calc R U . . .
C85 C 1.3310(15) 0.5634(11) 0.2398(10) 0.105(5) Uani 1 1 d D U . . .
H85A H 1.378420 0.524034 0.262419 0.126 Uiso 1 1 calc R U . . .
H85B H 1.359206 0.607704 0.232682 0.126 Uiso 1 1 calc R U . . .
C86 C 1.2171(13) 0.5798(11) 0.2874(10) 0.092(5) Uani 1 1 d D U . . .
H86A H 1.218675 0.594637 0.331159 0.138 Uiso 1 1 calc R U . . .
H86B H 1.169894 0.619652 0.266100 0.138 Uiso 1 1 calc R U . . .
H86C H 1.189129 0.535886 0.295871 0.138 Uiso 1 1 calc R U . . .
C87 C 1.2753(15) 0.5973(10) 0.1277(13) 0.110(6) Uani 1 1 d D U . . .
H87A H 1.291308 0.580052 0.081301 0.132 Uiso 1 1 calc R U . . .
H87B H 1.196538 0.603642 0.149461 0.132 Uiso 1 1 calc R U . . .
C88 C 1.3005(19) 0.6656(10) 0.1211(19) 0.164(15) Uani 1 1 d D U . . .
H88A H 1.257860 0.700790 0.093356 0.246 Uiso 1 1 calc R U . . .
H88B H 1.283291 0.683600 0.166813 0.246 Uiso 1 1 calc R U . . .
H88C H 1.378093 0.660002 0.098630 0.246 Uiso 1 1 calc R U . . .
N8 N 0.9201(8) 0.9100(6) 0.2620(6) 0.061(3) Uani 1 1 d D . . . .
C89 C 0.9760(9) 0.9555(7) 0.2020(7) 0.056(3) Uani 1 1 d D . . . .
H89A H 0.955704 1.006667 0.215233 0.067 Uiso 1 1 calc R U . . .
H89B H 1.055336 0.937106 0.195260 0.067 Uiso 1 1 calc R U . . .
C90 C 0.9527(12) 0.9569(8) 0.1347(8) 0.063(4) Uani 1 1 d D . . . .
H90A H 0.993253 0.987823 0.100533 0.095 Uiso 1 1 calc R U . . .
H90B H 0.974777 0.906920 0.119643 0.095 Uiso 1 1 calc R U . . .
H90C H 0.874751 0.976757 0.139695 0.095 Uiso 1 1 calc R U . . .
C91 C 0.9475(11) 0.8298(7) 0.2416(8) 0.065(4) Uani 1 1 d D . . . .
H91A H 0.906860 0.801597 0.279851 0.077 Uiso 1 1 calc R U . . .
H91B H 0.920689 0.830414 0.201055 0.077 Uiso 1 1 calc R U . . .
C92 C 1.0666(12) 0.7893(8) 0.2250(11) 0.076(5) Uani 1 1 d D . . . .
H92A H 1.074781 0.739569 0.212923 0.113 Uiso 1 1 calc R U . . .
H92B H 1.107906 0.815478 0.186140 0.113 Uiso 1 1 calc R U . . .
H92C H 1.094035 0.786573 0.265176 0.113 Uiso 1 1 calc R U . . .
C93 C 0.9635(11) 0.9121(9) 0.3198(8) 0.072(4) Uani 1 1 d D . . . .
H93A H 0.942209 0.963059 0.333562 0.086 Uiso 1 1 calc R U . . .
H93B H 1.043822 0.897052 0.304534 0.086 Uiso 1 1 calc R U . . .
C94 C 0.9229(15) 0.8613(11) 0.3832(8) 0.082(5) Uani 1 1 d D . . . .
H94A H 0.954397 0.864840 0.420053 0.123 Uiso 1 1 calc R U . . .
H94B H 0.843556 0.876553 0.399237 0.123 Uiso 1 1 calc R U . . .
H94C H 0.945217 0.810515 0.370196 0.123 Uiso 1 1 calc R U . . .
C95 C 0.7976(9) 0.9377(8) 0.2783(8) 0.065(4) Uani 1 1 d D . . . .
H95A H 0.774771 0.936034 0.236592 0.078 Uiso 1 1 calc R U . . .
H95B H 0.764593 0.903794 0.314352 0.078 Uiso 1 1 calc R U . . .
C96 C 0.7567(13) 1.0075(15) 0.300(3) 0.24(3) Uani 1 1 d D . . . .
H96A H 0.677455 1.020629 0.309358 0.366 Uiso 1 1 calc R U . . .
H96B H 0.776692 1.009656 0.342221 0.366 Uiso 1 1 calc R U . . .
H96C H 0.786893 1.041969 0.264285 0.366 Uiso 1 1 calc R U . . .
N9 N 1.0065(16) 0.4483(13) 0.0032(12) 0.134(5) Uani 1 1 d D U . . .
C97 C 1.118(3) 0.420(2) -0.0524(15) 0.156(7) Uani 1 1 d . U . . .
H97A H 1.103299 0.422554 -0.097727 0.187 Uiso 1 1 calc R U . . .
H97B H 1.165622 0.453000 -0.056122 0.187 Uiso 1 1 calc R U . . .
C98 C 1.168(3) 0.3526(19) -0.0369(19) 0.201(14) Uani 1 1 d . U . . .
H98A H 1.235842 0.337598 -0.072609 0.302 Uiso 1 1 calc R U . . .
H98B H 1.183550 0.350177 0.007471 0.302 Uiso 1 1 calc R U . . .
H98C H 1.121233 0.319734 -0.034129 0.302 Uiso 1 1 calc R U . . .
C99 C 0.929(2) 0.3978(18) 0.0116(16) 0.143(6) Uani 1 1 d D U . . .
H99A H 0.920488 0.393267 -0.034051 0.172 Uiso 1 1 calc R U . . .
H99B H 0.962710 0.348243 0.029325 0.172 Uiso 1 1 calc R U . . .
C100 C 0.827(2) 0.4244(15) 0.0564(17) 0.177(11) Uani 1 1 d D U . . .
H10A H 0.781103 0.390851 0.060122 0.266 Uiso 1 1 calc R U . . .
H10B H 0.835260 0.428015 0.101942 0.266 Uiso 1 1 calc R U . . .
H10C H 0.793042 0.473034 0.038572 0.266 Uiso 1 1 calc R U . . .
C101 C 1.021(2) 0.4504(18) 0.0748(16) 0.146(7) Uani 1 1 d D U . . .
H10D H 0.953240 0.480451 0.103488 0.175 Uiso 1 1 calc R U . . .
H10E H 1.032938 0.400069 0.096896 0.175 Uiso 1 1 calc R U . . .
C102 C 1.107(3) 0.4792(19) 0.0729(16) 0.173(10) Uani 1 1 d D U . . .
H10F H 1.112370 0.479240 0.119812 0.260 Uiso 1 1 calc R U . . .
H10G H 1.174536 0.449051 0.045509 0.260 Uiso 1 1 calc R U . . .
H10H H 1.094803 0.529467 0.052105 0.260 Uiso 1 1 calc R U . . .
C103 C 0.950(2) 0.5280(15) -0.0155(16) 0.144(7) Uani 1 1 d . U . . .
H10I H 0.889059 0.546906 0.024400 0.173 Uiso 1 1 calc R U . . .
H10J H 1.001943 0.558816 -0.025245 0.173 Uiso 1 1 calc R U . . .
C104 C 0.906(3) 0.5346(19) -0.0770(14) 0.186(12) Uani 1 1 d . U . . .
H10K H 0.870664 0.586072 -0.086560 0.278 Uiso 1 1 calc R U . . .
H10L H 0.965502 0.516996 -0.117011 0.278 Uiso 1 1 calc R U . . .
H10M H 0.852572 0.505081 -0.067346 0.278 Uiso 1 1 calc R U . . .
N10 N 0.4192(16) 0.9359(12) -0.0094(11) 0.064(4) Uani 0.5 1 d D U P F 17
C105 C 0.460(2) 0.9964(17) -0.0583(16) 0.078(6) Uani 0.5 1 d D U P F 17
H10U H 0.450205 0.992903 -0.103936 0.093 Uiso 0.5 1 calc R U P F 17
H10V H 0.414025 1.044287 -0.041390 0.093 Uiso 0.5 1 calc R U P F 17
C106 C 0.577(3) 0.995(3) -0.067(3) 0.108(11) Uani 0.5 1 d D U P F 17
H10W H 0.596084 1.035190 -0.098869 0.161 Uiso 0.5 1 calc R U P F 17
H10X H 0.586734 0.999418 -0.022011 0.161 Uiso 0.5 1 calc R U P F 17
H10Y H 0.622982 0.947938 -0.084673 0.161 Uiso 0.5 1 calc R U P F 17
C107 C 0.408(2) 0.9527(15) 0.0649(11) 0.068(5) Uani 0.5 1 d D U P F 17
H10N H 0.397555 0.908358 0.095205 0.082 Uiso 0.5 1 calc R U P F 17
H10O H 0.478726 0.960166 0.065759 0.082 Uiso 0.5 1 calc R U P F 17
C108 C 0.319(3) 1.0181(18) 0.097(2) 0.093(10) Uani 0.5 1 d D U P F 17
H10P H 0.322439 1.021678 0.143704 0.140 Uiso 0.5 1 calc R U P F 17
H10Q H 0.329495 1.063273 0.069097 0.140 Uiso 0.5 1 calc R U P F 17
H10R H 0.247893 1.011190 0.098699 0.140 Uiso 0.5 1 calc R U P F 17
C109 C 0.310(2) 0.9402(17) -0.0168(16) 0.069(5) Uani 0.5 1 d D U P F 17
H10S H 0.317372 0.927928 -0.063846 0.083 Uiso 0.5 1 calc R U P F 17
H10T H 0.265473 0.991290 -0.011282 0.083 Uiso 0.5 1 calc R U P F 17
C110 C 0.249(3) 0.889(2) 0.035(2) 0.085(9) Uani 0.5 1 d D U P F 17
H11A H 0.177955 0.894755 0.027255 0.128 Uiso 0.5 1 calc R U P F 17
H11B H 0.291347 0.838146 0.029276 0.128 Uiso 0.5 1 calc R U P F 17
H11C H 0.239385 0.901584 0.081903 0.128 Uiso 0.5 1 calc R U P F 17
C111 C 0.499(3) 0.8609(14) -0.0219(15) 0.082(6) Uani 0.5 1 d D U P F 17
H11D H 0.567867 0.862021 -0.013161 0.099 Uiso 0.5 1 calc R U P F 17
H11E H 0.468786 0.823658 0.011278 0.099 Uiso 0.5 1 calc R U P F 17
C112 C 0.521(4) 0.840(3) -0.0884(18) 0.121(12) Uani 0.5 1 d D U P F 17
H11F H 0.572033 0.791782 -0.093393 0.181 Uiso 0.5 1 calc R U P F 17
H11G H 0.452986 0.837700 -0.097066 0.181 Uiso 0.5 1 calc R U P F 17
H11H H 0.552125 0.876086 -0.121519 0.181 Uiso 0.5 1 calc R U P F 17
C113 C 0.041(3) 0.1207(12) 1.1401(14) 0.33(2) Uani 1 1 d D U . . .
H11I H 0.017376 0.077839 1.134365 0.501 Uiso 1 1 calc R U . . .
H11J H 0.113119 0.119299 1.109323 0.501 Uiso 1 1 calc R U . . .
H11K H 0.042615 0.120009 1.187851 0.501 Uiso 1 1 calc R U . . .
N11 N -0.037(3) 0.1882(15) 1.1233(14) 0.31(2) Uani 1 1 d D U . . .
O73 O -0.110(3) 0.1821(17) 1.1028(18) 0.31(2) Uani 1 1 d D U . . .
O74 O -0.013(4) 0.2418(14) 1.129(2) 0.33(2) Uani 1 1 d D U . . .
C115 C 0.484(3) 0.613(3) -0.1311(16) 0.21(3) Uani 0.5 1 d D U P . .
H11O H 0.520950 0.560774 -0.133676 0.310 Uiso 0.5 1 calc . U P . .
H11P H 0.511713 0.634968 -0.101482 0.310 Uiso 0.5 1 calc . U P . .
H11Q H 0.498177 0.637648 -0.177294 0.310 Uiso 0.5 1 calc . U P . .
N13 N 0.365(4) 0.622(3) -0.102(2) 0.25(3) Uani 0.5 1 d D U P . .
O77 O 0.315(4) 0.608(3) -0.138(3) 0.26(3) Uani 0.5 1 d D U P . .
O78 O 0.333(4) 0.671(3) -0.065(2) 0.27(3) Uani 0.5 1 d D U P . .
C117 C -0.001(4) 0.800(3) 0.548(2) 0.168(15) Uani 0.5 1 d D U P . .
H11U H 0.028556 0.768819 0.509035 0.252 Uiso 0.5 1 calc . U P . .
H11V H -0.033817 0.850101 0.531564 0.252 Uiso 0.5 1 calc . U P . .
H11W H -0.055823 0.780915 0.583223 0.252 Uiso 0.5 1 calc . U P . .
N15 N 0.088(3) 0.803(2) 0.577(2) 0.173(14) Uani 0.5 1 d D U P . .
O81 O 0.109(3) 0.758(2) 0.623(2) 0.174(15) Uani 0.5 1 d D U P . .
O82 O 0.104(4) 0.861(2) 0.564(2) 0.183(15) Uani 0.5 1 d D U P . .
C118 C 0.279(6) 1.244(4) 0.155(3) 0.28(3) Uani 0.5 1 d D U P . .
H11X H 0.252433 1.199584 0.167488 0.423 Uiso 0.5 1 calc . U P . .
H11Y H 0.216790 1.287293 0.162411 0.423 Uiso 0.5 1 calc . U P . .
H11Z H 0.325824 1.245291 0.183776 0.423 Uiso 0.5 1 calc . U P . .
N16 N 0.341(4) 1.245(2) 0.082(3) 0.28(3) Uani 0.5 1 d D U P . .
O83 O 0.418(5) 1.193(3) 0.063(4) 0.29(3) Uani 0.5 1 d D U P . .
O84 O 0.335(4) 1.307(3) 0.060(4) 0.28(3) Uani 0.5 1 d D U P . .
C120 C -0.155(4) 1.2637(19) 0.358(3) 0.140(11) Uani 0.5 1 d D U P . .
H12A H -0.104795 1.279493 0.316054 0.209 Uiso 0.5 1 calc . U P . .
H12B H -0.130364 1.266632 0.397969 0.209 Uiso 0.5 1 calc . U P . .
H12C H -0.227903 1.295562 0.362248 0.209 Uiso 0.5 1 calc . U P . .
N18 N -0.157(2) 1.1871(19) 0.353(2) 0.139(10) Uani 0.5 1 d D U P . .
O87 O -0.193(3) 1.152(2) 0.404(2) 0.152(11) Uani 0.5 1 d D U P . .
O88 O -0.123(3) 1.171(2) 0.296(2) 0.141(11) Uani 0.5 1 d D U P . .
N10B N 0.410(2) 0.9583(16) 0.0053(14) 0.111(7) Uani 0.5 1 d D U P G 18
C121 C 0.524(3) 0.961(2) 0.008(2) 0.115(8) Uani 0.5 1 d D U P G 18
H01A H 0.528808 0.948844 0.056202 0.138 Uiso 0.5 1 calc R U P G 18
H01B H 0.579047 0.922479 -0.020238 0.138 Uiso 0.5 1 calc R U P G 18
C122 C 0.550(4) 1.034(2) -0.017(3) 0.112(10) Uani 0.5 1 d D U P G 18
H02A H 0.623075 1.031361 -0.013417 0.167 Uiso 0.5 1 calc R U P G 18
H02B H 0.547308 1.045358 -0.064524 0.167 Uiso 0.5 1 calc R U P G 18
H02C H 0.497015 1.071752 0.011997 0.167 Uiso 0.5 1 calc R U P G 18
C123 C 0.333(3) 1.026(2) 0.0446(19) 0.115(8) Uani 0.5 1 d D U P G 18
H03A H 0.339938 1.071483 0.014688 0.138 Uiso 0.5 1 calc R U P G 18
H03B H 0.256757 1.022888 0.054522 0.138 Uiso 0.5 1 calc R U P G 18
C124 C 0.357(5) 1.032(3) 0.113(2) 0.126(12) Uani 0.5 1 d D U P G 18
H04A H 0.306907 1.075569 0.135374 0.188 Uiso 0.5 1 calc R U P G 18
H04B H 0.348879 0.988229 0.143271 0.188 Uiso 0.5 1 calc R U P G 18
H04C H 0.432085 1.036839 0.103425 0.188 Uiso 0.5 1 calc R U P G 18
C125 C 0.395(3) 0.888(2) 0.044(2) 0.119(8) Uani 0.5 1 d D U P G 18
H05A H 0.399417 0.891039 0.090874 0.143 Uiso 0.5 1 calc R U P G 18
H05B H 0.458890 0.849431 0.022362 0.143 Uiso 0.5 1 calc R U P G 18
C126 C 0.294(4) 0.862(3) 0.050(3) 0.123(12) Uani 0.5 1 d D U P G 18
H06I H 0.298471 0.814988 0.077017 0.185 Uiso 0.5 1 calc R U P G 18
H06J H 0.229668 0.898319 0.073091 0.185 Uiso 0.5 1 calc R U P G 18
H06K H 0.289544 0.856428 0.004115 0.185 Uiso 0.5 1 calc R U P G 18
C127 C 0.400(4) 0.970(2) -0.0676(15) 0.114(8) Uani 0.5 1 d D U P G 18
H07L H 0.325282 0.970657 -0.067150 0.137 Uiso 0.5 1 calc R U P G 18
H07M H 0.412449 1.019043 -0.087109 0.137 Uiso 0.5 1 calc R U P G 18
C128 C 0.474(5) 0.916(3) -0.110(2) 0.142(13) Uani 0.5 1 d D U P G 18
H08N H 0.464393 0.926477 -0.156336 0.214 Uiso 0.5 1 calc R U P G 18
H08O H 0.548139 0.916661 -0.111180 0.214 Uiso 0.5 1 calc R U P G 18
H08P H 0.460976 0.868277 -0.091222 0.214 Uiso 0.5 1 calc R U P G 18


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O23 1.872(8) . ?
MN1 O11 1.876(8) . ?
MN1 O4 1.928(7) . ?
MN1 O3 1.951(8) . ?
MN1 O1 1.954(9) . ?
MN1 O5 1.968(8) . ?
MN1 MN2 2.846(2) . ?
MN1 MN4 2.892(2) . ?
MN1 MN3 2.922(2) . ?
MN2 O28 1.904(8) . ?
MN2 O3 1.910(7) . ?
MN2 O4 1.916(7) . ?
MN2 O31 1.916(8) . ?
MN2 O2 2.119(8) . ?
MN2 O6 2.423(8) . ?
MN2 MN3 3.105(2) . ?
MN2 MN4 3.107(2) . ?
MN3 O3 1.880(7) . ?
MN3 O21 1.880(8) . ?
MN3 O34 1.918(9) . ?
MN3 O7 1.941(7) . ?
MN3 O6 1.960(8) . ?
MN3 O5 2.010(7) . ?
MN3 MN5 2.880(2) . ?
MN3 MN4 3.0326(19) . ?
MN3 MN6 3.100(2) . ?
MN4 O4 1.895(7) . ?
MN4 O25 1.897(9) . ?
MN4 O12 1.918(9) . ?
MN4 O8 1.943(7) . ?
MN4 O5 1.977(8) . ?
MN4 O6 2.088(8) . ?
MN4 MN5 2.932(2) . ?
MN4 MN6 3.097(2) . ?
MN5 O24 1.884(8) . ?
MN5 O36 1.890(8) . ?
MN5 O8 1.902(7) . ?
MN5 O7 1.908(8) . ?
MN5 O6 1.914(8) . ?
MN5 O10 1.990(8) . ?
MN5 MN6 2.846(2) . ?
MN6 O15 1.893(8) . ?
MN6 O7 1.917(7) . ?
MN6 O18 1.925(8) . ?
MN6 O8 1.943(8) . ?
MN6 O9 2.161(8) . ?
MN6 O5 2.388(8) . ?
V1 O13 1.599(9) . ?
V1 O11 1.713(8) . ?
V1 O12 1.731(9) . ?
V1 O14 1.820(9) . ?
V2 O16 1.615(9) . ?
V2 O15 1.733(9) . ?
V2 O14 1.740(9) . ?
V2 O17 1.798(11) . ?
V3 O19 1.622(10) . ?
V3 O18 1.720(9) . ?
V3 O20 1.736(10) . ?
V3 O17 1.785(11) . ?
V4 O22 1.614(9) . ?
V4 O23 1.704(9) . ?
V4 O21 1.746(10) . ?
V4 O20 1.822(10) . ?
V5 O35 1.624(10) . ?
V5 O34 1.726(11) . ?
V5 O36 1.740(8) . ?
V5 O33 1.819(10) . ?
V6 O32 1.593(10) . ?
V6 O31 1.682(9) . ?
V6 O33 1.766(9) . ?
V6 O30 1.816(12) . ?
V7 O29 1.602(9) . ?
V7 O28 1.684(9) . ?
V7 O30 1.777(12) . ?
V7 O27 1.807(12) . ?
V8 O26 1.630(10) . ?
V8 O25 1.702(9) . ?
V8 O24 1.751(9) . ?
V8 O27 1.801(12) . ?
O1 C1 1.260(14) . ?
O2 C1 1.279(15) . ?
O9 C9 1.198(17) . ?
O10 C9 1.323(16) . ?
C1 C2B 1.51(3) . ?
C1 C2 1.52(3) . ?
C2u C3 1.31(3) . ?
C2u C7 1.34(3) . ?
C3u C4 1.42(3) . ?
C3u H3 0.9500 . ?
C4u C5 1.40(3) . ?
C4u H4 0.9500 . ?
C5u C6 1.37(3) . ?
C5u C8 1.50(3) . ?
C6u C7 1.41(3) . ?
C6u H6 0.9500 . ?
C7u H7 0.9500 . ?
C8u H8A 0.9800 . ?
C8u H8B 0.9800 . ?
C8u H8C 0.9800 . ?
C2Bv C3B 1.31(3) . ?
C2Bv C7B 1.33(3) . ?
C3Bv C4B 1.42(3) . ?
C3Bv H3B 0.9500 . ?
C4Bv C5B 1.40(3) . ?
C4Bv H4B 0.9500 . ?
C5Bv C6B 1.38(4) . ?
C5Bv C8B 1.51(3) . ?
C6Bv C7B 1.43(3) . ?
C6Bv H6B 0.9500 . ?
C7Bv H7B 0.9500 . ?
C8Bv H8B1 0.9800 . ?
C8Bv H8B2 0.9800 . ?
C8Bv H8B3 0.9800 . ?
C9 C10 1.460(19) . ?
C10 C15 1.40(2) . ?
C10 C11 1.42(2) . ?
C11 C12 1.33(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.37(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.35(3) . ?
C13 C16 1.46(3) . ?
C14 C15 1.32(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
MN7 O47 1.873(9) . ?
MN7 O59 1.885(9) . ?
MN7 O39 1.922(8) . ?
MN7 O40 1.935(8) . ?
MN7 O37 1.952(10) . ?
MN7 O41 1.956(8) . ?
MN7 MN8 2.848(2) . ?
MN7 MN10 2.896(3) . ?
MN7 MN9 2.900(2) . ?
MN8 O64 1.914(8) . ?
MN8 O67 1.915(8) . ?
MN8 O39 1.933(8) . ?
MN8 O40 1.940(8) . ?
MN8 O38 2.143(9) . ?
MN8 O42 2.368(10) . ?
MN8 MN10 3.084(2) . ?
MN8 MN9 3.092(2) . ?
MN9 O70 1.880(8) . ?
MN9 O39 1.882(8) . ?
MN9 O57 1.905(9) . ?
MN9 O43 1.948(8) . ?
MN9 O41 1.951(8) . ?
MN9 O42 1.955(9) . ?
MN9 MN10 2.9393(19) . ?
MN9 MN11 2.965(3) . ?
MN9 MN12 3.105(2) . ?
MN10 O48 1.874(8) . ?
MN10 O61 1.881(8) . ?
MN10 O40 1.898(8) . ?
MN10 O42 1.933(8) . ?
MN10 O44 1.948(8) . ?
MN10 O41 1.967(8) . ?
MN10 MN11 2.956(2) . ?
MN10 MN12 3.103(2) . ?
MN11 O60 1.895(9) . ?
MN11 O72 1.911(9) . ?
MN11 O44 1.924(8) . ?
MN11 O43 1.929(8) . ?
MN11 O46 2.074(10) . ?
MN11 O42 2.106(10) . ?
MN11 MN12 2.840(2) . ?
MN11 V13 3.175(3) . ?
MN12 O43 1.887(8) . ?
MN12 O51 1.889(9) . ?
MN12 O54 1.901(9) . ?
MN12 O44 1.903(8) . ?
MN12 O45 2.157(9) . ?
MN12 O41 2.442(8) . ?
V9 O49 1.609(11) . ?
V9 O47 1.725(10) . ?
V9 O48 1.726(10) . ?
V9 O50 1.841(9) . ?
V10 O52 1.625(13) . ?
V10 O51 1.725(9) . ?
V10 O50 1.737(10) . ?
V10 O53 1.809(12) . ?
V11 O55 1.620(10) . ?
V11 O54 1.723(9) . ?
V11 O56 1.733(11) . ?
V11 O53 1.797(13) . ?
V12 O58 1.612(12) . ?
V12 O59 1.730(9) . ?
V12 O57 1.741(10) . ?
V12 O56 1.815(12) . ?
V13 O62 1.598(12) . ?
V13 O60 1.718(9) . ?
V13 O61 1.730(9) . ?
V13 O63 1.809(12) . ?
V14 O65 1.614(11) . ?
V14 O64 1.697(9) . ?
V14 O63 1.776(13) . ?
V14 O66 1.845(12) . ?
V15 O68 1.608(11) . ?
V15 O67 1.711(9) . ?
V15 O66 1.743(12) . ?
V15 O69 1.807(12) . ?
V16 O71 1.616(10) . ?
V16 O72 1.706(10) . ?
V16 O70 1.729(9) . ?
V16 O69 1.794(11) . ?
O37 C17 1.265(15) . ?
O38 C17 1.245(16) . ?
O45 C25 1.230(15) . ?
O46 C25 1.284(15) . ?
C17 C18B 1.51(3) . ?
C17 C18 1.54(2) . ?
C18i C23 1.32(3) . ?
C18i C19 1.36(3) . ?
C19i C20 1.41(3) . ?
C19i H19 0.9500 . ?
C20i C21 1.41(3) . ?
C20i H20 0.9500 . ?
C21i C22 1.36(4) . ?
C21i C24 1.52(3) . ?
C22i C23 1.39(3) . ?
C22i H22 0.9500 . ?
C23i H23 0.9500 . ?
C24i H24A 0.9800 . ?
C24i H24B 0.9800 . ?
C24i H24C 0.9800 . ?
C18Bj C23B 1.31(3) . ?
C18Bj C19B 1.35(3) . ?
C19Bj C20B 1.39(3) . ?
C19Bj H19B 0.9500 . ?
C20Bj C21B 1.41(4) . ?
C20Bj H20B 0.9500 . ?
C21Bj C22B 1.36(4) . ?
C21Bj C24B 1.52(3) . ?
C22Bj C23B 1.39(3) . ?
C22Bj H22B 0.9500 . ?
C23Bj H23B 0.9500 . ?
C24Bj H24D 0.9800 . ?
C24Bj H24E 0.9800 . ?
C24Bj H24F 0.9800 . ?
C25 C26B 1.45(3) . ?
C25 C26 1.46(3) . ?
C26k C31 1.39(3) . ?
C26k C27 1.43(3) . ?
C27k C28 1.41(3) . ?
C27k H27 0.9500 . ?
C28k C29 1.35(3) . ?
C28k H28 0.9500 . ?
C29k C30 1.34(3) . ?
C29k C32 1.55(3) . ?
C30k C31 1.38(3) . ?
C30k H30 0.9500 . ?
C31k H31 0.9500 . ?
C32k H32A 0.9800 . ?
C32k H32B 0.9800 . ?
C32k H32C 0.9800 . ?
C26Bl C31B 1.39(3) . ?
C26Bl C27B 1.42(3) . ?
C27Bl C28B 1.41(3) . ?
C27Bl H27B 0.9500 . ?
C28Bl C29B 1.36(3) . ?
C28Bl H28B 0.9500 . ?
C29Bl C30B 1.34(3) . ?
C29Bl C32B 1.55(3) . ?
C30Bl C31B 1.38(3) . ?
C30Bl H30B 0.9500 . ?
C31Bl H31B 0.9500 . ?
C32Bl H32D 0.9800 . ?
C32Bl H32E 0.9800 . ?
C32Bl H32F 0.9800 . ?
N1 C35 1.36(3) . ?
N1 C33 1.47(3) . ?
N1 C37 1.50(3) . ?
N1 C39 1.59(3) . ?
C33 C34 1.51(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.61(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.35(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.53(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N2 C43 1.43(2) . ?
N2 C45 1.49(2) . ?
N2 C41 1.53(2) . ?
N2 C47 1.56(3) . ?
C41 C42 1.47(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.45(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.47(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.55(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N3 C51 1.45(2) . ?
N3 C53 1.46(2) . ?
N3 C55 1.54(2) . ?
N3 C49 1.59(2) . ?
C49 C50 1.52(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.48(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.50(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.56(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N4a C61 1.469(17) . ?
N4a C63 1.514(15) . ?
N4a C57 1.519(16) . ?
N4a C59 1.558(15) . ?
C57a C58 1.483(19) . ?
C57a H57A 0.9900 . ?
C57a H57B 0.9900 . ?
C58a H58A 0.9800 . ?
C58a H58B 0.9800 . ?
C58a H58C 0.9800 . ?
C59a C60 1.520(18) . ?
C59a H59A 0.9900 . ?
C59a H59B 0.9900 . ?
C60a H60A 0.9800 . ?
C60a H60B 0.9800 . ?
C60a H60C 0.9800 . ?
C61a C62 1.558(19) . ?
C61a H61A 0.9900 . ?
C61a H61B 0.9900 . ?
C62a H62A 0.9800 . ?
C62a H62B 0.9800 . ?
C62a H62C 0.9800 . ?
C63a C64 1.370(18) . ?
C63a H63A 0.9900 . ?
C63a H63B 0.9900 . ?
C64a H64A 0.9800 . ?
C64a H64B 0.9800 . ?
C64a H64C 0.9800 . ?
N4Bb C61B 1.467(17) . ?
N4Bb C63B 1.517(15) . ?
N4Bb C57B 1.519(16) . ?
N4Bb C59B 1.558(15) . ?
C57Bb C58B 1.486(19) . ?
C57Bb H57C 0.9900 . ?
C57Bb H57D 0.9900 . ?
C58Bb H58D 0.9800 . ?
C58Bb H58E 0.9800 . ?
C58Bb H58F 0.9800 . ?
C59Bb C60B 1.520(18) . ?
C59Bb H59C 0.9900 . ?
C59Bb H59D 0.9900 . ?
C60Bb H60D 0.9800 . ?
C60Bb H60E 0.9800 . ?
C60Bb H60F 0.9800 . ?
C61Bb C62B 1.559(19) . ?
C61Bb H61C 0.9900 . ?
C61Bb H61D 0.9900 . ?
C62Bb H62D 0.9800 . ?
C62Bb H62E 0.9800 . ?
C62Bb H62F 0.9800 . ?
C63Bb C64B 1.365(18) . ?
C63Bb H63C 0.9900 . ?
C63Bb H63D 0.9900 . ?
C64Bb H64D 0.9800 . ?
C64Bb H64E 0.9800 . ?
C64Bb H64F 0.9800 . ?
N5 C71 1.480(15) . ?
N5 C65 1.494(17) . ?
N5 C69 1.506(17) . ?
N5 C67 1.531(16) . ?
C65 C66 1.522(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.50(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.51(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.41(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N6 C79 1.467(17) . ?
N6 C73 1.491(19) . ?
N6 C77 1.505(19) . ?
N6 C75 1.535(17) . ?
C73 C74 1.51(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.50(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.50(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.42(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N7 C87 1.51(2) . ?
N7 C85 1.52(2) . ?
N7 C81 1.531(18) . ?
N7 C83 1.559(17) . ?
C81 C82 1.52(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.54(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.52(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.41(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N8 C93 1.467(16) . ?
N8 C95 1.516(14) . ?
N8 C89 1.522(15) . ?
N8 C91 1.556(14) . ?
C89 C90 1.487(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.517(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.554(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.372(17) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N9 C101 1.53(3) . ?
N9 C103 1.54(4) . ?
N9 C99 1.55(4) . ?
N9 C97 1.58(4) . ?
C97 C98 1.31(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.40(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.39(3) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 C104 1.51(4) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
N10q C109 1.49(2) . ?
N10q C105 1.52(2) . ?
N10q C111 1.53(2) . ?
N10q C107 1.55(2) . ?
C105q C106 1.50(2) . ?
C105q H10U 0.9900 . ?
C105q H10V 0.9900 . ?
C106q H10W 0.9800 . ?
C106q H10X 0.9800 . ?
C106q H10Y 0.9800 . ?
C107q C108 1.53(2) . ?
C107q H10N 0.9900 . ?
C107q H10O 0.9900 . ?
C108q H10P 0.9800 . ?
C108q H10Q 0.9800 . ?
C108q H10R 0.9800 . ?
C109q C110 1.53(2) . ?
C109q H10S 0.9900 . ?
C109q H10T 0.9900 . ?
C110q H11A 0.9800 . ?
C110q H11B 0.9800 . ?
C110q H11C 0.9800 . ?
C111q C112 1.39(2) . ?
C111q H11D 0.9900 . ?
C111q H11E 0.9900 . ?
C112q H11F 0.9800 . ?
C112q H11G 0.9800 . ?
C112q H11H 0.9800 . ?
C113 N11 1.48(2) . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
N11 O74 1.18(2) . ?
N11 O73 1.21(2) . ?
C115 N13 1.49(2) . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
N13 O78 1.18(2) . ?
N13 O77 1.22(2) . ?
C117 N15 1.48(2) . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
C117 H11W 0.9800 . ?
N15 O82 1.17(2) . ?
N15 O81 1.21(2) . ?
C118 N16 1.48(2) . ?
C118 H11X 0.9800 . ?
C118 H11Y 0.9800 . ?
C118 H11Z 0.9800 . ?
N16 O84 1.18(2) . ?
N16 O83 1.21(2) . ?
C120 N18 1.48(2) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
N18 O88 1.18(2) . ?
N18 O87 1.20(2) . ?
N10Br C125 1.48(2) . ?
N10Br C127 1.51(2) . ?
N10Br C121 1.54(2) . ?
N10Br C123 1.57(2) . ?
C121r C122 1.50(3) . ?
C121r H01A 0.9900 . ?
C121r H01B 0.9900 . ?
C122r H02A 0.9800 . ?
C122r H02B 0.9800 . ?
C122r H02C 0.9800 . ?
C123r C124 1.55(3) . ?
C123r H03A 0.9900 . ?
C123r H03B 0.9900 . ?
C124r H04A 0.9800 . ?
C124r H04B 0.9800 . ?
C124r H04C 0.9800 . ?
C125r C126 1.52(2) . ?
C125r H05A 0.9900 . ?
C125r H05B 0.9900 . ?
C126r H06I 0.9800 . ?
C126r H06J 0.9800 . ?
C126r H06K 0.9800 . ?
C127r C128 1.40(3) . ?
C127r H07L 0.9900 . ?
C127r H07M 0.9900 . ?
C128r H08N 0.9800 . ?
C128r H08O 0.9800 . ?
C128r H08P 0.9800 . ?

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
O23 MN1 O11 93.3(4) . . ?
O23 MN1 O4 172.4(4) . . ?
O11 MN1 O4 92.6(3) . . ?
O23 MN1 O3 92.6(4) . . ?
O11 MN1 O3 172.7(3) . . ?
O4 MN1 O3 81.1(3) . . ?
O23 MN1 O1 90.4(4) . . ?
O11 MN1 O1 91.6(3) . . ?
O4 MN1 O1 94.3(3) . . ?
O3 MN1 O1 92.5(3) . . ?
O23 MN1 O5 92.2(3) . . ?
O11 MN1 O5 93.6(3) . . ?
O4 MN1 O5 82.7(3) . . ?
O3 MN1 O5 82.0(3) . . ?
O1 MN1 O5 174.1(4) . . ?
O23 MN1 MN2 133.1(3) . . ?
O11 MN1 MN2 133.0(3) . . ?
O4 MN1 MN2 42.1(2) . . ?
O3 MN1 MN2 42.0(2) . . ?
O1 MN1 MN2 82.4(3) . . ?
O5 MN1 MN2 91.9(2) . . ?
O23 MN1 MN4 135.1(3) . . ?
O11 MN1 MN4 88.1(2) . . ?
O4 MN1 MN4 40.4(2) . . ?
O3 MN1 MN4 84.7(2) . . ?
O1 MN1 MN4 134.5(3) . . ?
O5 MN1 MN4 43.0(2) . . ?
MN2 MN1 MN4 65.55(6) . . ?
O23 MN1 MN3 87.3(3) . . ?
O11 MN1 MN3 136.9(2) . . ?
O4 MN1 MN3 85.1(2) . . ?
O3 MN1 MN3 39.4(2) . . ?
O1 MN1 MN3 131.5(2) . . ?
O5 MN1 MN3 43.3(2) . . ?
MN2 MN1 MN3 65.13(6) . . ?
MN4 MN1 MN3 62.88(5) . . ?
O28 MN2 O3 171.9(3) . . ?
O28 MN2 O4 92.8(3) . . ?
O3 MN2 O4 82.5(3) . . ?
O28 MN2 O31 91.0(4) . . ?
O3 MN2 O31 93.1(3) . . ?
O4 MN2 O31 173.6(3) . . ?
O28 MN2 O2 94.2(3) . . ?
O3 MN2 O2 92.6(3) . . ?
O4 MN2 O2 92.3(3) . . ?
O31 MN2 O2 92.7(4) . . ?
O28 MN2 O6 99.0(3) . . ?
O3 MN2 O6 73.6(3) . . ?
O4 MN2 O6 76.9(3) . . ?
O31 MN2 O6 97.4(3) . . ?
O2 MN2 O6 163.3(3) . . ?
O28 MN2 MN1 134.0(3) . . ?
O3 MN2 MN1 43.1(2) . . ?
O4 MN2 MN1 42.4(2) . . ?
O31 MN2 MN1 134.7(3) . . ?
O2 MN2 MN1 80.9(2) . . ?
O6 MN2 MN1 82.5(2) . . ?
O28 MN2 MN3 138.1(3) . . ?
O3 MN2 MN3 34.7(2) . . ?
O4 MN2 MN3 80.2(2) . . ?
O31 MN2 MN3 93.5(3) . . ?
O2 MN2 MN3 127.1(2) . . ?
O6 MN2 MN3 39.14(19) . . ?
MN1 MN2 MN3 58.62(5) . . ?
O28 MN2 MN4 92.9(3) . . ?
O3 MN2 MN4 79.4(2) . . ?
O4 MN2 MN4 35.2(2) . . ?
O31 MN2 MN4 139.4(3) . . ?
O2 MN2 MN4 127.2(2) . . ?
O6 MN2 MN4 42.14(19) . . ?
MN1 MN2 MN4 57.93(5) . . ?
MN3 MN2 MN4 58.45(5) . . ?
O3 MN3 O21 94.1(3) . . ?
O3 MN3 O34 98.4(3) . . ?
O21 MN3 O34 91.2(4) . . ?
O3 MN3 O7 164.8(3) . . ?
O21 MN3 O7 96.7(3) . . ?
O34 MN3 O7 92.0(3) . . ?
O3 MN3 O6 86.4(3) . . ?
O21 MN3 O6 175.9(4) . . ?
O34 MN3 O6 92.7(4) . . ?
O7 MN3 O6 82.1(3) . . ?
O3 MN3 O5 82.7(3) . . ?
O21 MN3 O5 92.9(4) . . ?
O34 MN3 O5 175.7(4) . . ?
O7 MN3 O5 86.2(3) . . ?
O6 MN3 O5 83.2(3) . . ?
O3 MN3 MN5 127.7(2) . . ?
O21 MN3 MN5 137.8(3) . . ?
O34 MN3 MN5 88.6(3) . . ?
O7 MN3 MN5 41.1(2) . . ?
O6 MN3 MN5 41.4(2) . . ?
O5 MN3 MN5 87.5(2) . . ?
O3 MN3 MN1 41.2(2) . . ?
O21 MN3 MN1 88.7(3) . . ?
O34 MN3 MN1 139.4(3) . . ?
O7 MN3 MN1 128.3(2) . . ?
O6 MN3 MN1 89.0(2) . . ?
O5 MN3 MN1 42.2(2) . . ?
MN5 MN3 MN1 117.46(7) . . ?
O3 MN3 MN4 81.9(2) . . ?
O21 MN3 MN4 133.0(3) . . ?
O34 MN3 MN4 135.8(3) . . ?
O7 MN3 MN4 82.9(2) . . ?
O6 MN3 MN4 43.1(2) . . ?
O5 MN3 MN4 40.1(2) . . ?
MN5 MN3 MN4 59.39(5) . . ?
MN1 MN3 MN4 58.07(5) . . ?
O3 MN3 MN6 132.9(2) . . ?
O21 MN3 MN6 92.1(3) . . ?
O34 MN3 MN6 128.1(3) . . ?
O7 MN3 MN6 36.3(2) . . ?
O6 MN3 MN6 84.7(2) . . ?
O5 MN3 MN6 50.4(2) . . ?
MN5 MN3 MN6 56.70(5) . . ?
MN1 MN3 MN6 92.44(6) . . ?
MN4 MN3 MN6 60.65(5) . . ?
O3 MN3 MN2 35.3(2) . . ?
O21 MN3 MN2 129.4(3) . . ?
O34 MN3 MN2 94.6(3) . . ?
O7 MN3 MN2 133.2(2) . . ?
O6 MN3 MN2 51.3(2) . . ?
O5 MN3 MN2 83.9(2) . . ?
MN5 MN3 MN2 92.67(6) . . ?
MN1 MN3 MN2 56.26(5) . . ?
MN4 MN3 MN2 60.80(4) . . ?
MN6 MN3 MN2 121.45(6) . . ?
O4 MN4 O25 98.2(3) . . ?
O4 MN4 O12 92.7(3) . . ?
O25 MN4 O12 93.5(4) . . ?
O4 MN4 O8 164.3(3) . . ?
O25 MN4 O8 90.1(3) . . ?
O12 MN4 O8 100.2(3) . . ?
O4 MN4 O5 83.3(3) . . ?
O25 MN4 O5 172.7(3) . . ?
O12 MN4 O5 93.6(3) . . ?
O8 MN4 O5 86.9(3) . . ?
O4 MN4 O6 86.3(3) . . ?
O25 MN4 O6 92.2(3) . . ?
O12 MN4 O6 174.3(3) . . ?
O8 MN4 O6 80.0(3) . . ?
O5 MN4 O6 80.8(3) . . ?
O4 MN4 MN1 41.3(2) . . ?
O25 MN4 MN1 139.4(3) . . ?
O12 MN4 MN1 88.1(2) . . ?
O8 MN4 MN1 129.5(2) . . ?
O5 MN4 MN1 42.7(2) . . ?
O6 MN4 MN1 87.5(2) . . ?
O4 MN4 MN5 126.9(2) . . ?
O25 MN4 MN5 86.8(2) . . ?
O12 MN4 MN5 139.9(3) . . ?
O8 MN4 MN5 39.8(2) . . ?
O5 MN4 MN5 86.6(2) . . ?
O6 MN4 MN5 40.6(2) . . ?
MN1 MN4 MN5 116.75(6) . . ?
O4 MN4 MN3 82.54(19) . . ?
O25 MN4 MN3 132.1(3) . . ?
O12 MN4 MN3 134.4(2) . . ?
O8 MN4 MN3 82.0(2) . . ?
O5 MN4 MN3 40.9(2) . . ?
O6 MN4 MN3 39.9(2) . . ?
MN1 MN4 MN3 59.05(5) . . ?
MN5 MN4 MN3 57.71(5) . . ?
O4 MN4 MN6 133.6(2) . . ?
O25 MN4 MN6 127.1(3) . . ?
O12 MN4 MN6 93.9(3) . . ?
O8 MN4 MN6 37.1(2) . . ?
O5 MN4 MN6 50.4(2) . . ?
O6 MN4 MN6 82.8(2) . . ?
MN1 MN4 MN6 93.09(6) . . ?
MN5 MN4 MN6 56.26(5) . . ?
MN3 MN4 MN6 60.75(4) . . ?
O4 MN4 MN2 35.6(2) . . ?
O25 MN4 MN2 92.7(3) . . ?
O12 MN4 MN2 128.3(3) . . ?
O8 MN4 MN2 131.1(2) . . ?
O5 MN4 MN2 84.4(2) . . ?
O6 MN4 MN2 51.2(2) . . ?
MN1 MN4 MN2 56.51(5) . . ?
MN5 MN4 MN2 91.64(6) . . ?
MN3 MN4 MN2 60.75(5) . . ?
MN6 MN4 MN2 121.51(6) . . ?
O24 MN5 O36 92.1(4) . . ?
O24 MN5 O8 92.4(3) . . ?
O36 MN5 O8 175.5(4) . . ?
O24 MN5 O7 175.3(3) . . ?
O36 MN5 O7 92.6(4) . . ?
O8 MN5 O7 83.0(3) . . ?
O24 MN5 O6 94.8(4) . . ?
O36 MN5 O6 94.2(3) . . ?
O8 MN5 O6 85.6(3) . . ?
O7 MN5 O6 84.2(3) . . ?
O24 MN5 O10 88.0(4) . . ?
O36 MN5 O10 87.9(3) . . ?
O8 MN5 O10 92.1(3) . . ?
O7 MN5 O10 92.9(3) . . ?
O6 MN5 O10 176.4(4) . . ?
O24 MN5 MN6 133.6(3) . . ?
O36 MN5 MN6 132.8(3) . . ?
O8 MN5 MN6 42.8(2) . . ?
O7 MN5 MN6 42.0(2) . . ?
O6 MN5 MN6 92.9(2) . . ?
O10 MN5 MN6 83.5(2) . . ?
O24 MN5 MN3 137.4(3) . . ?
O36 MN5 MN3 89.9(3) . . ?
O8 MN5 MN3 86.9(2) . . ?
O7 MN5 MN3 42.0(2) . . ?
O6 MN5 MN3 42.6(2) . . ?
O10 MN5 MN3 134.7(3) . . ?
MN6 MN5 MN3 65.56(6) . . ?
O24 MN5 MN4 89.7(3) . . ?
O36 MN5 MN4 139.4(3) . . ?
O8 MN5 MN4 40.8(2) . . ?
O7 MN5 MN4 86.3(2) . . ?
O6 MN5 MN4 45.3(2) . . ?
O10 MN5 MN4 132.7(2) . . ?
MN6 MN5 MN4 64.81(6) . . ?
MN3 MN5 MN4 62.90(5) . . ?
O15 MN6 O7 173.9(4) . . ?
O15 MN6 O18 92.6(4) . . ?
O7 MN6 O18 93.0(3) . . ?
O15 MN6 O8 92.6(3) . . ?
O7 MN6 O8 81.7(3) . . ?
O18 MN6 O8 174.5(3) . . ?
O15 MN6 O9 91.4(3) . . ?
O7 MN6 O9 90.4(3) . . ?
O18 MN6 O9 93.1(4) . . ?
O8 MN6 O9 88.4(3) . . ?
O15 MN6 O5 99.9(3) . . ?
O7 MN6 O5 76.8(3) . . ?
O18 MN6 O5 101.3(3) . . ?
O8 MN6 O5 76.2(3) . . ?
O9 MN6 O5 161.2(3) . . ?
O15 MN6 MN5 133.0(3) . . ?
O7 MN6 MN5 41.8(2) . . ?
O18 MN6 MN5 133.5(2) . . ?
O8 MN6 MN5 41.7(2) . . ?
O9 MN6 MN5 79.7(2) . . ?
O5 MN6 MN5 81.6(2) . . ?
O15 MN6 MN4 92.7(3) . . ?
O7 MN6 MN4 81.5(2) . . ?
O18 MN6 MN4 140.8(3) . . ?
O8 MN6 MN4 37.1(2) . . ?
O9 MN6 MN4 125.5(3) . . ?
O5 MN6 MN4 39.67(19) . . ?
MN5 MN6 MN4 58.93(5) . . ?
O15 MN6 MN3 140.3(3) . . ?
O7 MN6 MN3 36.8(2) . . ?
O18 MN6 MN3 94.8(3) . . ?
O8 MN6 MN3 80.2(2) . . ?
O9 MN6 MN3 126.9(2) . . ?
O5 MN6 MN3 40.41(18) . . ?
MN5 MN6 MN3 57.74(5) . . ?
MN4 MN6 MN3 58.59(5) . . ?
O13 V1 O11 110.7(5) . . ?
O13 V1 O12 108.7(5) . . ?
O11 V1 O12 107.0(4) . . ?
O13 V1 O14 108.9(5) . . ?
O11 V1 O14 112.0(4) . . ?
O12 V1 O14 109.4(4) . . ?
O16 V2 O15 107.4(5) . . ?
O16 V2 O14 110.9(5) . . ?
O15 V2 O14 109.5(4) . . ?
O16 V2 O17 109.5(6) . . ?
O15 V2 O17 107.8(4) . . ?
O14 V2 O17 111.5(5) . . ?
O19 V3 O18 107.7(5) . . ?
O19 V3 O20 110.9(6) . . ?
O18 V3 O20 109.9(4) . . ?
O19 V3 O17 108.8(6) . . ?
O18 V3 O17 107.1(5) . . ?
O20 V3 O17 112.3(5) . . ?
O22 V4 O23 109.4(5) . . ?
O22 V4 O21 107.2(5) . . ?
O23 V4 O21 107.9(4) . . ?
O22 V4 O20 109.4(5) . . ?
O23 V4 O20 111.5(5) . . ?
O21 V4 O20 111.3(4) . . ?
O35 V5 O34 108.9(6) . . ?
O35 V5 O36 107.8(6) . . ?
O34 V5 O36 109.4(4) . . ?
O35 V5 O33 106.8(5) . . ?
O34 V5 O33 113.5(4) . . ?
O36 V5 O33 110.3(5) . . ?
O32 V6 O31 109.2(6) . . ?
O32 V6 O33 109.5(5) . . ?
O31 V6 O33 110.7(5) . . ?
O32 V6 O30 110.5(7) . . ?
O31 V6 O30 107.8(5) . . ?
O33 V6 O30 109.2(6) . . ?
O29 V7 O28 110.1(5) . . ?
O29 V7 O30 109.4(6) . . ?
O28 V7 O30 107.8(5) . . ?
O29 V7 O27 108.7(6) . . ?
O28 V7 O27 109.8(5) . . ?
O30 V7 O27 111.0(6) . . ?
O26 V8 O25 110.9(5) . . ?
O26 V8 O24 107.4(5) . . ?
O25 V8 O24 109.3(4) . . ?
O26 V8 O27 105.9(6) . . ?
O25 V8 O27 112.0(5) . . ?
O24 V8 O27 111.2(5) . . ?
C1 O1 MN1 128.9(8) . . ?
C1 O2 MN2 122.1(7) . . ?
MN3 O3 MN2 110.0(4) . . ?
MN3 O3 MN1 99.4(3) . . ?
MN2 O3 MN1 95.0(3) . . ?
MN4 O4 MN2 109.2(4) . . ?
MN4 O4 MN1 98.3(3) . . ?
MN2 O4 MN1 95.5(3) . . ?
MN1 O5 MN4 94.3(3) . . ?
MN1 O5 MN3 94.5(3) . . ?
MN4 O5 MN3 99.0(3) . . ?
MN1 O5 MN6 173.9(4) . . ?
MN4 O5 MN6 89.9(3) . . ?
MN3 O5 MN6 89.2(3) . . ?
MN5 O6 MN3 96.0(3) . . ?
MN5 O6 MN4 94.1(3) . . ?
MN3 O6 MN4 97.0(3) . . ?
MN5 O6 MN2 174.2(4) . . ?
MN3 O6 MN2 89.6(3) . . ?
MN4 O6 MN2 86.7(3) . . ?
MN5 O7 MN6 96.2(3) . . ?
MN5 O7 MN3 96.8(3) . . ?
MN6 O7 MN3 106.9(3) . . ?
MN5 O8 MN4 99.4(3) . . ?
MN5 O8 MN6 95.5(3) . . ?
MN4 O8 MN6 105.7(3) . . ?
C9 O9 MN6 125.3(8) . . ?
C9 O10 MN5 126.2(8) . . ?
V1 O11 MN1 126.8(4) . . ?
V1 O12 MN4 124.7(4) . . ?
V2 O14 V1 139.2(5) . . ?
V2 O15 MN6 130.6(5) . . ?
V3 O17 V2 124.5(5) . . ?
V3 O18 MN6 130.4(4) . . ?
V3 O20 V4 137.6(6) . . ?
V4 O21 MN3 124.4(5) . . ?
V4 O23 MN1 127.1(5) . . ?
V8 O24 MN5 123.5(5) . . ?
V8 O25 MN4 127.0(4) . . ?
V8 O27 V7 134.3(6) . . ?
V7 O28 MN2 134.6(5) . . ?
V7 O30 V6 124.7(6) . . ?
V6 O31 MN2 132.8(5) . . ?
V6 O33 V5 135.8(6) . . ?
V5 O34 MN3 123.1(5) . . ?
V5 O36 MN5 122.4(5) . . ?
O1 C1 O2 125.6(10) . . ?
O1 C1 C2B 113.0(15) . . ?
O2 C1 C2B 121.3(15) . . ?
O1 C1 C2 121.0(14) . . ?
O2 C1 C2 113.4(13) . . ?
C3u C2u C7 117(2) . . ?
C3u C2u C1 119(2) . . ?
C7u C2u C1 124(2) . . ?
C2u C3u C4 121(2) . . ?
C2u C3u H3 119.3 . . ?
C4u C3u H3 119.3 . . ?
C5u C4u C3 120(2) . . ?
C5u C4u H4 120.0 . . ?
C3u C4u H4 120.0 . . ?
C6u C5u C4 119(2) . . ?
C6u C5u C8 123(2) . . ?
C4u C5u C8 117(2) . . ?
C5u C6u C7 116(2) . . ?
C5u C6u H6 122.2 . . ?
C7u C6u H6 122.2 . . ?
C2u C7u C6 126(2) . . ?
C2u C7u H7 116.9 . . ?
C6u C7u H7 116.9 . . ?
C5u C8u H8A 109.5 . . ?
C5u C8u H8B 109.5 . . ?
H8Au C8u H8B 109.5 . . ?
C5u C8u H8C 109.5 . . ?
H8Au C8u H8C 109.5 . . ?
H8Bu C8u H8C 109.5 . . ?
C3Bv C2Bv C7B 118(2) . . ?
C3Bv C2Bv C1 124(2) . . ?
C7Bv C2Bv C1 118(2) . . ?
C2Bv C3Bv C4B 122(2) . . ?
C2Bv C3Bv H3B 119.2 . . ?
C4Bv C3Bv H3B 119.2 . . ?
C5Bv C4Bv C3B 119(2) . . ?
C5Bv C4Bv H4B 120.6 . . ?
C3Bv C4Bv H4B 120.6 . . ?
C6Bv C5Bv C4B 121(2) . . ?
C6Bv C5Bv C8B 122(3) . . ?
C4Bv C5Bv C8B 116(2) . . ?
C5Bv C6Bv C7B 114(3) . . ?
C5Bv C6Bv H6B 123.0 . . ?
C7Bv C6Bv H6B 123.0 . . ?
C2Bv C7Bv C6B 126(3) . . ?
C2Bv C7Bv H7B 116.8 . . ?
C6Bv C7Bv H7B 116.8 . . ?
C5Bv C8Bv H8B1 109.5 . . ?
C5Bv C8Bv H8B2 109.5 . . ?
H8B1v C8Bv H8B2 109.5 . . ?
C5Bv C8Bv H8B3 109.5 . . ?
H8B1v C8Bv H8B3 109.5 . . ?
H8B2v C8Bv H8B3 109.5 . . ?
O9 C9 O10 125.2(12) . . ?
O9 C9 C10 120.7(13) . . ?
O10 C9 C10 114.2(12) . . ?
C15 C10 C11 114.3(15) . . ?
C15 C10 C9 125.4(14) . . ?
C11 C10 C9 120.0(14) . . ?
C12 C11 C10 117.0(17) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 C13 126.9(19) . . ?
C11 C12 H12 116.5 . . ?
C13 C12 H12 116.5 . . ?
C14 C13 C12 115.2(17) . . ?
C14 C13 C16 125.3(19) . . ?
C12 C13 C16 119.3(19) . . ?
C15 C14 C13 120.4(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 124.9(17) . . ?
C14 C15 H15 117.6 . . ?
C10 C15 H15 117.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O47 MN7 O59 92.9(4) . . ?
O47 MN7 O39 172.8(4) . . ?
O59 MN7 O39 91.7(4) . . ?
O47 MN7 O40 92.8(4) . . ?
O59 MN7 O40 173.6(4) . . ?
O39 MN7 O40 82.4(3) . . ?
O47 MN7 O37 89.9(4) . . ?
O59 MN7 O37 89.6(4) . . ?
O39 MN7 O37 95.7(4) . . ?
O40 MN7 O37 93.3(4) . . ?
O47 MN7 O41 92.8(4) . . ?
O59 MN7 O41 94.3(4) . . ?
O39 MN7 O41 81.3(3) . . ?
O40 MN7 O41 82.6(3) . . ?
O37 MN7 O41 175.2(4) . . ?
O47 MN7 MN8 134.2(3) . . ?
O59 MN7 MN8 132.2(3) . . ?
O39 MN7 MN8 42.5(2) . . ?
O40 MN7 MN8 42.8(2) . . ?
O37 MN7 MN8 83.7(3) . . ?
O41 MN7 MN8 91.5(2) . . ?
O47 MN7 MN10 88.9(3) . . ?
O59 MN7 MN10 136.8(3) . . ?
O39 MN7 MN10 84.0(3) . . ?
O40 MN7 MN10 40.5(2) . . ?
O37 MN7 MN10 133.6(3) . . ?
O41 MN7 MN10 42.6(2) . . ?
MN8 MN7 MN10 64.94(6) . . ?
O47 MN7 MN9 134.7(3) . . ?
O59 MN7 MN9 89.0(3) . . ?
O39 MN7 MN9 39.8(2) . . ?
O40 MN7 MN9 84.9(2) . . ?
O37 MN7 MN9 135.4(3) . . ?
O41 MN7 MN9 42.0(2) . . ?
MN8 MN7 MN9 65.07(6) . . ?
MN10 MN7 MN9 60.94(6) . . ?
O64 MN8 O67 92.0(4) . . ?
O64 MN8 O39 173.4(4) . . ?
O67 MN8 O39 91.8(4) . . ?
O64 MN8 O40 93.8(3) . . ?
O67 MN8 O40 172.2(3) . . ?
O39 MN8 O40 81.9(3) . . ?
O64 MN8 O38 92.9(4) . . ?
O67 MN8 O38 94.7(4) . . ?
O39 MN8 O38 92.2(3) . . ?
O40 MN8 O38 90.1(3) . . ?
O64 MN8 O42 99.9(3) . . ?
O67 MN8 O42 99.4(3) . . ?
O39 MN8 O42 74.1(3) . . ?
O40 MN8 O42 74.6(3) . . ?
O38 MN8 O42 160.6(3) . . ?
O64 MN8 MN7 135.0(3) . . ?
O67 MN8 MN7 132.5(3) . . ?
O39 MN8 MN7 42.2(2) . . ?
O40 MN8 MN7 42.6(2) . . ?
O38 MN8 MN7 79.4(2) . . ?
O42 MN8 MN7 81.2(2) . . ?
O64 MN8 MN10 94.9(3) . . ?
O67 MN8 MN10 138.2(3) . . ?
O39 MN8 MN10 78.7(2) . . ?
O40 MN8 MN10 36.1(2) . . ?
O38 MN8 MN10 126.0(2) . . ?
O42 MN8 MN10 38.80(19) . . ?
MN7 MN8 MN10 58.29(6) . . ?
O64 MN8 MN9 139.0(3) . . ?
O67 MN8 MN9 92.6(3) . . ?
O39 MN8 MN9 35.3(2) . . ?
O40 MN8 MN9 79.6(2) . . ?
O38 MN8 MN9 127.2(3) . . ?
O42 MN8 MN9 39.2(2) . . ?
MN7 MN8 MN9 58.29(6) . . ?
MN10 MN8 MN9 56.84(5) . . ?
O70 MN9 O39 98.4(4) . . ?
O70 MN9 O57 92.3(4) . . ?
O39 MN9 O57 92.2(4) . . ?
O70 MN9 O43 91.6(4) . . ?
O39 MN9 O43 166.3(3) . . ?
O57 MN9 O43 96.8(4) . . ?
O70 MN9 O41 174.9(4) . . ?
O39 MN9 O41 82.5(3) . . ?
O57 MN9 O41 92.7(4) . . ?
O43 MN9 O41 86.8(3) . . ?
O70 MN9 O42 92.8(4) . . ?
O39 MN9 O42 85.9(4) . . ?
O57 MN9 O42 174.8(4) . . ?
O43 MN9 O42 84.2(4) . . ?
O41 MN9 O42 82.2(3) . . ?
O70 MN9 MN7 139.1(3) . . ?
O39 MN9 MN7 40.8(2) . . ?
O57 MN9 MN7 88.3(3) . . ?
O43 MN9 MN7 128.9(2) . . ?
O41 MN9 MN7 42.1(2) . . ?
O42 MN9 MN7 87.1(3) . . ?
O70 MN9 MN10 133.3(3) . . ?
O39 MN9 MN10 83.4(3) . . ?
O57 MN9 MN10 134.4(3) . . ?
O43 MN9 MN10 82.9(2) . . ?
O41 MN9 MN10 41.6(2) . . ?
O42 MN9 MN10 40.6(2) . . ?
MN7 MN9 MN10 59.46(6) . . ?
O70 MN9 MN11 86.8(3) . . ?
O39 MN9 MN11 131.0(3) . . ?
O57 MN9 MN11 136.5(3) . . ?
O43 MN9 MN11 39.9(2) . . ?
O41 MN9 MN11 88.9(2) . . ?
O42 MN9 MN11 45.1(3) . . ?
MN7 MN9 MN11 119.52(8) . . ?
MN10 MN9 MN11 60.08(6) . . ?
O70 MN9 MN8 93.1(3) . . ?
O39 MN9 MN8 36.4(2) . . ?
O57 MN9 MN8 128.5(3) . . ?
O43 MN9 MN8 134.1(2) . . ?
O41 MN9 MN8 84.6(2) . . ?
O42 MN9 MN8 50.0(3) . . ?
MN7 MN9 MN8 56.64(6) . . ?
MN10 MN9 MN8 61.45(5) . . ?
MN11 MN9 MN8 94.94(7) . . ?
O70 MN9 MN12 126.9(3) . . ?
O39 MN9 MN12 134.3(2) . . ?
O57 MN9 MN12 92.5(3) . . ?
O43 MN9 MN12 35.3(2) . . ?
O41 MN9 MN12 51.9(2) . . ?
O42 MN9 MN12 85.4(3) . . ?
MN7 MN9 MN12 93.90(7) . . ?
MN10 MN9 MN12 61.70(5) . . ?
MN11 MN9 MN12 55.73(5) . . ?
MN8 MN9 MN12 123.15(8) . . ?
O48 MN10 O61 93.1(4) . . ?
O48 MN10 O40 91.5(4) . . ?
O61 MN10 O40 95.6(4) . . ?
O48 MN10 O42 174.9(4) . . ?
O61 MN10 O42 91.9(4) . . ?
O40 MN10 O42 86.8(4) . . ?
O48 MN10 O44 96.4(3) . . ?
O61 MN10 O44 93.0(4) . . ?
O40 MN10 O44 168.0(3) . . ?
O42 MN10 O44 84.6(4) . . ?
O48 MN10 O41 92.7(4) . . ?
O61 MN10 O41 174.1(4) . . ?
O40 MN10 O41 83.2(3) . . ?
O42 MN10 O41 82.3(4) . . ?
O44 MN10 O41 87.3(3) . . ?
O48 MN10 MN7 87.9(3) . . ?
O61 MN10 MN7 137.0(3) . . ?
O40 MN10 MN7 41.4(2) . . ?
O42 MN10 MN7 87.6(3) . . ?
O44 MN10 MN7 129.6(2) . . ?
O41 MN10 MN7 42.3(2) . . ?
O48 MN10 MN9 133.9(3) . . ?
O61 MN10 MN9 133.0(3) . . ?
O40 MN10 MN9 84.4(2) . . ?
O42 MN10 MN9 41.2(3) . . ?
O44 MN10 MN9 83.6(2) . . ?
O41 MN10 MN9 41.2(2) . . ?
MN7 MN10 MN9 59.60(6) . . ?
O48 MN10 MN11 136.2(3) . . ?
O61 MN10 MN11 87.7(3) . . ?
O40 MN10 MN11 132.1(3) . . ?
O42 MN10 MN11 45.3(3) . . ?
O44 MN10 MN11 39.9(2) . . ?
O41 MN10 MN11 88.9(2) . . ?
MN7 MN10 MN11 119.99(8) . . ?
MN9 MN10 MN11 60.40(6) . . ?
O48 MN10 MN8 128.4(3) . . ?
O61 MN10 MN8 91.0(3) . . ?
O40 MN10 MN8 37.0(2) . . ?
O42 MN10 MN8 50.1(3) . . ?
O44 MN10 MN8 134.7(2) . . ?
O41 MN10 MN8 84.6(2) . . ?
MN7 MN10 MN8 56.77(6) . . ?
MN9 MN10 MN8 61.71(5) . . ?
MN11 MN10 MN8 95.30(7) . . ?
O48 MN10 MN12 92.1(3) . . ?
O61 MN10 MN12 128.8(3) . . ?
O40 MN10 MN12 135.1(2) . . ?
O42 MN10 MN12 85.8(3) . . ?
O44 MN10 MN12 35.8(2) . . ?
O41 MN10 MN12 51.9(2) . . ?
MN7 MN10 MN12 94.03(7) . . ?
MN9 MN10 MN12 61.77(5) . . ?
MN11 MN10 MN12 55.84(5) . . ?
MN8 MN10 MN12 123.48(8) . . ?
O60 MN11 O72 94.1(4) . . ?
O60 MN11 O44 91.9(4) . . ?
O72 MN11 O44 171.8(4) . . ?
O60 MN11 O43 171.0(4) . . ?
O72 MN11 O43 93.4(4) . . ?
O44 MN11 O43 80.2(3) . . ?
O60 MN11 O46 91.8(4) . . ?
O72 MN11 O46 92.3(4) . . ?
O44 MN11 O46 93.0(4) . . ?
O43 MN11 O46 92.9(4) . . ?
O60 MN11 O42 93.8(4) . . ?
O72 MN11 O42 93.4(3) . . ?
O44 MN11 O42 80.7(3) . . ?
O43 MN11 O42 80.8(3) . . ?
O46 MN11 O42 171.7(3) . . ?
O60 MN11 MN12 132.2(3) . . ?
O72 MN11 MN12 133.3(3) . . ?
O44 MN11 MN12 41.8(2) . . ?
O43 MN11 MN12 41.3(2) . . ?
O46 MN11 MN12 81.7(3) . . ?
O42 MN11 MN12 90.0(2) . . ?
O60 MN11 MN10 88.4(3) . . ?
O72 MN11 MN10 134.1(3) . . ?
O44 MN11 MN10 40.5(2) . . ?
O43 MN11 MN10 82.8(2) . . ?
O46 MN11 MN10 133.4(3) . . ?
O42 MN11 MN10 40.7(2) . . ?
MN12 MN11 MN10 64.70(6) . . ?
O60 MN11 MN9 134.9(3) . . ?
O72 MN11 MN9 88.6(3) . . ?
O44 MN11 MN9 83.2(2) . . ?
O43 MN11 MN9 40.3(2) . . ?
O46 MN11 MN9 133.2(3) . . ?
O42 MN11 MN9 41.1(2) . . ?
MN12 MN11 MN9 64.62(6) . . ?
MN10 MN11 MN9 59.53(5) . . ?
O60 MN11 V13 27.0(3) . . ?
O72 MN11 V13 105.4(3) . . ?
O44 MN11 V13 77.9(2) . . ?
O43 MN11 V13 144.9(2) . . ?
O46 MN11 V13 115.1(3) . . ?
O42 MN11 V13 68.9(2) . . ?
MN12 MN11 V13 119.14(8) . . ?
MN10 MN11 V13 62.79(6) . . ?
MN9 MN11 V13 109.58(8) . . ?
O43 MN12 O51 174.0(4) . . ?
O43 MN12 O54 92.9(4) . . ?
O51 MN12 O54 92.2(4) . . ?
O43 MN12 O44 81.8(3) . . ?
O51 MN12 O44 92.9(4) . . ?
O54 MN12 O44 173.4(4) . . ?
O43 MN12 O45 91.9(3) . . ?
O51 MN12 O45 91.0(4) . . ?
O54 MN12 O45 90.8(4) . . ?
O44 MN12 O45 93.3(3) . . ?
O43 MN12 O41 75.2(3) . . ?
O51 MN12 O41 101.1(3) . . ?
O54 MN12 O41 99.1(3) . . ?
O44 MN12 O41 75.8(3) . . ?
O45 MN12 O41 164.1(3) . . ?
O43 MN12 MN11 42.5(2) . . ?
O51 MN12 MN11 133.1(3) . . ?
O54 MN12 MN11 133.6(3) . . ?
O44 MN12 MN11 42.4(2) . . ?
O45 MN12 MN11 81.0(2) . . ?
O41 MN12 MN11 83.16(18) . . ?
O43 MN12 MN10 79.3(2) . . ?
O51 MN12 MN10 94.8(3) . . ?
O54 MN12 MN10 138.4(3) . . ?
O44 MN12 MN10 36.8(2) . . ?
O45 MN12 MN10 129.9(2) . . ?
O41 MN12 MN10 39.34(18) . . ?
MN11 MN12 MN10 59.46(6) . . ?
O43 MN12 MN9 36.6(2) . . ?
O51 MN12 MN9 140.0(3) . . ?
O54 MN12 MN9 93.7(3) . . ?
O44 MN12 MN9 79.7(2) . . ?
O45 MN12 MN9 128.5(3) . . ?
O41 MN12 MN9 38.93(18) . . ?
MN11 MN12 MN9 59.65(6) . . ?
MN10 MN12 MN9 56.53(5) . . ?
O49 V9 O47 109.6(6) . . ?
O49 V9 O48 107.9(5) . . ?
O47 V9 O48 108.0(4) . . ?
O49 V9 O50 107.6(5) . . ?
O47 V9 O50 112.9(5) . . ?
O48 V9 O50 110.8(4) . . ?
O52 V10 O51 107.8(6) . . ?
O52 V10 O50 110.2(6) . . ?
O51 V10 O50 111.0(4) . . ?
O52 V10 O53 109.2(7) . . ?
O51 V10 O53 107.1(5) . . ?
O50 V10 O53 111.5(6) . . ?
O55 V11 O54 108.6(5) . . ?
O55 V11 O56 109.1(6) . . ?
O54 V11 O56 109.7(5) . . ?
O55 V11 O53 111.0(6) . . ?
O54 V11 O53 107.5(5) . . ?
O56 V11 O53 110.8(7) . . ?
O58 V12 O59 109.6(6) . . ?
O58 V12 O57 109.8(7) . . ?
O59 V12 O57 108.2(4) . . ?
O58 V12 O56 106.2(6) . . ?
O59 V12 O56 111.5(6) . . ?
O57 V12 O56 111.6(5) . . ?
O62 V13 O60 108.2(6) . . ?
O62 V13 O61 109.6(6) . . ?
O60 V13 O61 110.2(4) . . ?
O62 V13 O63 107.5(6) . . ?
O60 V13 O63 109.4(5) . . ?
O61 V13 O63 111.9(5) . . ?
O62 V13 MN11 132.4(5) . . ?
O60 V13 MN11 30.0(3) . . ?
O61 V13 MN11 83.5(3) . . ?
O63 V13 MN11 109.1(4) . . ?
O65 V14 O64 109.4(6) . . ?
O65 V14 O63 110.3(7) . . ?
O64 V14 O63 109.9(4) . . ?
O65 V14 O66 110.4(6) . . ?
O64 V14 O66 107.5(5) . . ?
O63 V14 O66 109.2(6) . . ?
O68 V15 O67 109.5(6) . . ?
O68 V15 O66 108.7(6) . . ?
O67 V15 O66 108.6(5) . . ?
O68 V15 O69 110.7(6) . . ?
O67 V15 O69 110.9(4) . . ?
O66 V15 O69 108.4(6) . . ?
O71 V16 O72 108.8(6) . . ?
O71 V16 O70 110.0(6) . . ?
O72 V16 O70 109.9(4) . . ?
O71 V16 O69 106.8(5) . . ?
O72 V16 O69 108.9(5) . . ?
O70 V16 O69 112.4(5) . . ?
C17 O37 MN7 126.7(9) . . ?
C17 O38 MN8 123.0(7) . . ?
MN9 O39 MN7 99.4(3) . . ?
MN9 O39 MN8 108.3(4) . . ?
MN7 O39 MN8 95.2(4) . . ?
MN10 O40 MN7 98.1(3) . . ?
MN10 O40 MN8 106.9(4) . . ?
MN7 O40 MN8 94.6(4) . . ?
MN9 O41 MN7 95.9(3) . . ?
MN9 O41 MN10 97.2(3) . . ?
MN7 O41 MN10 95.1(3) . . ?
MN9 O41 MN12 89.2(3) . . ?
MN7 O41 MN12 173.2(4) . . ?
MN10 O41 MN12 88.8(3) . . ?
MN10 O42 MN9 98.2(4) . . ?
MN10 O42 MN11 94.0(4) . . ?
MN9 O42 MN11 93.8(4) . . ?
MN10 O42 MN8 91.1(4) . . ?
MN9 O42 MN8 90.8(4) . . ?
MN11 O42 MN8 172.6(4) . . ?
MN12 O43 MN11 96.2(4) . . ?
MN12 O43 MN9 108.1(4) . . ?
MN11 O43 MN9 99.8(3) . . ?
MN12 O44 MN11 95.8(3) . . ?
MN12 O44 MN10 107.4(4) . . ?
MN11 O44 MN10 99.5(3) . . ?
C25 O45 MN12 126.3(8) . . ?
C25 O46 MN11 128.2(9) . . ?
V9 O47 MN7 125.3(5) . . ?
V9 O48 MN10 126.0(5) . . ?
V10 O50 V9 136.3(6) . . ?
V10 O51 MN12 132.0(6) . . ?
V11 O53 V10 124.2(6) . . ?
V11 O54 MN12 131.6(6) . . ?
V11 O56 V12 137.6(6) . . ?
V12 O57 MN9 124.3(5) . . ?
V12 O59 MN7 124.1(5) . . ?
V13 O60 MN11 123.0(5) . . ?
V13 O61 MN10 124.7(5) . . ?
V14 O63 V13 135.9(7) . . ?
V14 O64 MN8 131.0(5) . . ?
V15 O66 V14 122.4(6) . . ?
V15 O67 MN8 131.7(6) . . ?
V16 O69 V15 134.4(6) . . ?
V16 O70 MN9 126.2(5) . . ?
V16 O72 MN11 123.6(5) . . ?
O38 C17 O37 127.1(12) . . ?
O38 C17 C18B 121.5(15) . . ?
O37 C17 C18B 111.0(16) . . ?
O38 C17 C18 117.0(13) . . ?
O37 C17 C18 115.5(14) . . ?
C23i C18i C19 119(2) . . ?
C23i C18i C17 123(2) . . ?
C19i C18i C17 118.3(19) . . ?
C18i C19i C20 120(2) . . ?
C18i C19i H19 119.9 . . ?
C20i C19i H19 119.9 . . ?
C19i C20i C21 117(2) . . ?
C19i C20i H20 121.4 . . ?
C21i C20i H20 121.4 . . ?
C22i C21i C20 123(2) . . ?
C22i C21i C24 119(2) . . ?
C20i C21i C24 118(2) . . ?
C21i C22i C23 115(2) . . ?
C21i C22i H22 122.6 . . ?
C23i C22i H22 122.6 . . ?
C18i C23i C22 126(2) . . ?
C18i C23i H23 117.2 . . ?
C22i C23i H23 117.2 . . ?
C21i C24i H24A 109.5 . . ?
C21i C24i H24B 109.5 . . ?
H24Ai C24i H24B 109.5 . . ?
C21i C24i H24C 109.5 . . ?
H24Ai C24i H24C 109.5 . . ?
H24Bi C24i H24C 109.5 . . ?
C23Bj C18Bj C19B 116(3) . . ?
C23Bj C18Bj C17 115(3) . . ?
C19Bj C18Bj C17 129(3) . . ?
C18Bj C19Bj C20B 123(3) . . ?
C18Bj C19Bj H19B 118.4 . . ?
C20Bj C19Bj H19B 118.4 . . ?
C19Bj C20Bj C21B 116(3) . . ?
C19Bj C20Bj H20B 121.8 . . ?
C21Bj C20Bj H20B 121.8 . . ?
C22Bj C21Bj C20B 121(3) . . ?
C22Bj C21Bj C24B 116(3) . . ?
C20Bj C21Bj C24B 123(3) . . ?
C21Bj C22Bj C23B 115(3) . . ?
C21Bj C22Bj H22B 122.5 . . ?
C23Bj C22Bj H22B 122.5 . . ?
C18Bj C23Bj C22B 127(3) . . ?
C18Bj C23Bj H23B 116.6 . . ?
C22Bj C23Bj H23B 116.6 . . ?
C21Bj C24Bj H24D 109.5 . . ?
C21Bj C24Bj H24E 109.5 . . ?
H24Dj C24Bj H24E 109.5 . . ?
C21Bj C24Bj H24F 109.5 . . ?
H24Dj C24Bj H24F 109.5 . . ?
H24Ej C24Bj H24F 109.5 . . ?
O45 C25 O46 122.6(12) . . ?
O45 C25 C26B 119.2(13) . . ?
O46 C25 C26B 118.1(14) . . ?
O45 C25 C26 121.3(15) . . ?
O46 C25 C26 115.9(15) . . ?
C31k C26k C27 117(2) . . ?
C31k C26k C25 127(2) . . ?
C27k C26k C25 116(2) . . ?
C28k C27k C26 115(2) . . ?
C28k C27k H27 122.4 . . ?
C26k C27k H27 122.4 . . ?
C29k C28k C27 127(2) . . ?
C29k C28k H28 116.7 . . ?
C27k C28k H28 116.7 . . ?
C30k C29k C28 117(2) . . ?
C30k C29k C32 120(3) . . ?
C28k C29k C32 123(3) . . ?
C29k C30k C31 121(3) . . ?
C29k C30k H30 119.4 . . ?
C31k C30k H30 119.4 . . ?
C30k C31k C26 123(2) . . ?
C30k C31k H31 118.6 . . ?
C26k C31k H31 118.6 . . ?
C29k C32k H32A 109.5 . . ?
C29k C32k H32B 109.5 . . ?
H32Ak C32k H32B 109.5 . . ?
C29k C32k H32C 109.5 . . ?
H32Ak C32k H32C 109.5 . . ?
H32Bk C32k H32C 109.5 . . ?
C31Bl C26Bl C27B 118.6(19) . . ?
C31Bl C26Bl C25 121.6(19) . . ?
C27Bl C26Bl C25 120(2) . . ?
C28Bl C27Bl C26B 117(2) . . ?
C28Bl C27Bl H27B 121.4 . . ?
C26Bl C27Bl H27B 121.4 . . ?
C29Bl C28Bl C27B 123(2) . . ?
C29Bl C28Bl H28B 118.3 . . ?
C27Bl C28Bl H28B 118.3 . . ?
C30Bl C29Bl C28B 118(2) . . ?
C30Bl C29Bl C32B 119(3) . . ?
C28Bl C29Bl C32B 123(2) . . ?
C29Bl C30Bl C31B 124(2) . . ?
C29Bl C30Bl H30B 118.1 . . ?
C31Bl C30Bl H30B 118.1 . . ?
C30Bl C31Bl C26B 120(2) . . ?
C30Bl C31Bl H31B 120.2 . . ?
C26Bl C31Bl H31B 120.2 . . ?
C29Bl C32Bl H32D 109.5 . . ?
C29Bl C32Bl H32E 109.5 . . ?
H32Dl C32Bl H32E 109.5 . . ?
C29Bl C32Bl H32F 109.5 . . ?
H32Dl C32Bl H32F 109.5 . . ?
H32El C32Bl H32F 109.5 . . ?
C35 N1 C33 113.2(17) . . ?
C35 N1 C37 112.5(17) . . ?
C33 N1 C37 108.8(17) . . ?
C35 N1 C39 107.3(17) . . ?
C33 N1 C39 108.7(16) . . ?
C37 N1 C39 106.1(15) . . ?
N1 C33 C34 117.9(18) . . ?
N1 C33 H33A 107.8 . . ?
C34 C33 H33A 107.8 . . ?
N1 C33 H33B 107.8 . . ?
C34 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 115(2) . . ?
N1 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N1 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N1 123(2) . . ?
C38 C37 H37A 106.6 . . ?
N1 C37 H37A 106.6 . . ?
C38 C37 H37B 106.6 . . ?
N1 C37 H37B 106.6 . . ?
H37A C37 H37B 106.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N1 113.1(17) . . ?
C40 C39 H39A 108.9 . . ?
N1 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
N1 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 N2 C45 115.9(19) . . ?
C43 N2 C41 118(2) . . ?
C45 N2 C41 104.1(13) . . ?
C43 N2 C47 97.1(14) . . ?
C45 N2 C47 113.1(19) . . ?
C41 N2 C47 108.1(18) . . ?
C42 C41 N2 123(2) . . ?
C42 C41 H41A 106.5 . . ?
N2 C41 H41A 106.5 . . ?
C42 C41 H41B 106.5 . . ?
N2 C41 H41B 106.5 . . ?
H41A C41 H41B 106.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 110(2) . . ?
N2 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
N2 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N2 118.3(15) . . ?
C46 C45 H45A 107.7 . . ?
N2 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
N2 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N2 110.7(16) . . ?
C48 C47 H47A 109.5 . . ?
N2 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 N3 C53 115.6(16) . . ?
C51 N3 C55 101.7(13) . . ?
C53 N3 C55 114.9(17) . . ?
C51 N3 C49 110.3(16) . . ?
C53 N3 C49 104.3(14) . . ?
C55 N3 C49 110.1(15) . . ?
C50 C49 N3 112.7(15) . . ?
C50 C49 H49A 109.0 . . ?
N3 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
N3 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
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 . . ?
N3 C51 C52 111.3(16) . . ?
N3 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N3 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 111.0(17) . . ?
N3 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
N3 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
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 . . ?
N3 C55 C56 112.3(15) . . ?
N3 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
N3 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61a N4a C63 113.4(11) . . ?
C61a N4a C57 106.4(12) . . ?
C63a N4a C57 111.8(12) . . ?
C61a N4a C59 109.6(12) . . ?
C63a N4a C59 106.7(11) . . ?
C57a N4a C59 108.9(12) . . ?
C58a C57a N4 118.2(13) . . ?
C58a C57a H57A 107.8 . . ?
N4a C57a H57A 107.8 . . ?
C58a C57a H57B 107.8 . . ?
N4a C57a H57B 107.8 . . ?
H57Aa C57a H57B 107.1 . . ?
C57a C58a H58A 109.5 . . ?
C57a C58a H58B 109.5 . . ?
H58Aa C58a H58B 109.5 . . ?
C57a C58a H58C 109.5 . . ?
H58Aa C58a H58C 109.5 . . ?
H58Ba C58a H58C 109.5 . . ?
C60a C59a N4 114.8(13) . . ?
C60a C59a H59A 108.6 . . ?
N4a C59a H59A 108.6 . . ?
C60a C59a H59B 108.6 . . ?
N4a C59a H59B 108.6 . . ?
H59Aa C59a H59B 107.5 . . ?
C59a C60a H60A 109.5 . . ?
C59a C60a H60B 109.5 . . ?
H60Aa C60a H60B 109.5 . . ?
C59a C60a H60C 109.5 . . ?
H60Aa C60a H60C 109.5 . . ?
H60Ba C60a H60C 109.5 . . ?
N4a C61a C62 111.7(13) . . ?
N4a C61a H61A 109.3 . . ?
C62a C61a H61A 109.3 . . ?
N4a C61a H61B 109.3 . . ?
C62a C61a H61B 109.3 . . ?
H61Aa C61a H61B 108.0 . . ?
C61a C62a H62A 109.5 . . ?
C61a C62a H62B 109.5 . . ?
H62Aa C62a H62B 109.5 . . ?
C61a C62a H62C 109.5 . . ?
H62Aa C62a H62C 109.5 . . ?
H62Ba C62a H62C 109.5 . . ?
C64a C63a N4 114.7(13) . . ?
C64a C63a H63A 108.6 . . ?
N4a C63a H63A 108.6 . . ?
C64a C63a H63B 108.6 . . ?
N4a C63a H63B 108.6 . . ?
H63Aa C63a H63B 107.6 . . ?
C63a C64a H64A 109.5 . . ?
C63a C64a H64B 109.5 . . ?
H64Aa C64a H64B 109.5 . . ?
C63a C64a H64C 109.5 . . ?
H64Aa C64a H64C 109.5 . . ?
H64Ba C64a H64C 109.5 . . ?
C61Bb N4Bb C63B 112.8(11) . . ?
C61Bb N4Bb C57B 107.1(12) . . ?
C63Bb N4Bb C57B 111.9(12) . . ?
C61Bb N4Bb C59B 110.3(12) . . ?
C63Bb N4Bb C59B 106.3(11) . . ?
C57Bb N4Bb C59B 108.4(11) . . ?
C58Bb C57Bb N4B 117.6(13) . . ?
C58Bb C57Bb H57C 107.9 . . ?
N4Bb C57Bb H57C 107.9 . . ?
C58Bb C57Bb H57D 107.9 . . ?
N4Bb C57Bb H57D 107.9 . . ?
H57Cb C57Bb H57D 107.2 . . ?
C57Bb C58Bb H58D 109.5 . . ?
C57Bb C58Bb H58E 109.5 . . ?
H58Db C58Bb H58E 109.5 . . ?
C57Bb C58Bb H58F 109.5 . . ?
H58Db C58Bb H58F 109.5 . . ?
H58Eb C58Bb H58F 109.5 . . ?
C60Bb C59Bb N4B 115.1(13) . . ?
C60Bb C59Bb H59C 108.5 . . ?
N4Bb C59Bb H59C 108.5 . . ?
C60Bb C59Bb H59D 108.5 . . ?
N4Bb C59Bb H59D 108.5 . . ?
H59Cb C59Bb H59D 107.5 . . ?
C59Bb C60Bb H60D 109.5 . . ?
C59Bb C60Bb H60E 109.5 . . ?
H60Db C60Bb H60E 109.5 . . ?
C59Bb C60Bb H60F 109.5 . . ?
H60Db C60Bb H60F 109.5 . . ?
H60Eb C60Bb H60F 109.5 . . ?
N4Bb C61Bb C62B 111.6(13) . . ?
N4Bb C61Bb H61C 109.3 . . ?
C62Bb C61Bb H61C 109.3 . . ?
N4Bb C61Bb H61D 109.3 . . ?
C62Bb C61Bb H61D 109.3 . . ?
H61Cb C61Bb H61D 108.0 . . ?
C61Bb C62Bb H62D 109.5 . . ?
C61Bb C62Bb H62E 109.5 . . ?
H62Db C62Bb H62E 109.5 . . ?
C61Bb C62Bb H62F 109.5 . . ?
H62Db C62Bb H62F 109.5 . . ?
H62Eb C62Bb H62F 109.5 . . ?
C64Bb C63Bb N4B 113.7(12) . . ?
C64Bb C63Bb H63C 108.8 . . ?
N4Bb C63Bb H63C 108.8 . . ?
C64Bb C63Bb H63D 108.8 . . ?
N4Bb C63Bb H63D 108.8 . . ?
H63Cb C63Bb H63D 107.7 . . ?
C63Bb C64Bb H64D 109.5 . . ?
C63Bb C64Bb H64E 109.5 . . ?
H64Db C64Bb H64E 109.5 . . ?
C63Bb C64Bb H64F 109.5 . . ?
H64Db C64Bb H64F 109.5 . . ?
H64Eb C64Bb H64F 109.5 . . ?
C71 N5 C65 112.8(11) . . ?
C71 N5 C69 109.8(11) . . ?
C65 N5 C69 105.3(10) . . ?
C71 N5 C67 106.7(10) . . ?
C65 N5 C67 110.6(10) . . ?
C69 N5 C67 111.8(11) . . ?
N5 C65 C66 114.6(11) . . ?
N5 C65 H65A 108.6 . . ?
C66 C65 H65A 108.6 . . ?
N5 C65 H65B 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N5 114.3(11) . . ?
C68 C67 H67A 108.7 . . ?
N5 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
N5 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 116.2(13) . . ?
N5 C69 H69A 108.2 . . ?
C70 C69 H69A 108.2 . . ?
N5 C69 H69B 108.2 . . ?
C70 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N5 117.0(16) . . ?
C72 C71 H71A 108.1 . . ?
N5 C71 H71A 108.1 . . ?
C72 C71 H71B 108.1 . . ?
N5 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C79 N6 C73 114.3(15) . . ?
C79 N6 C77 109.4(15) . . ?
C73 N6 C77 102.7(12) . . ?
C79 N6 C75 108.3(13) . . ?
C73 N6 C75 109.5(13) . . ?
C77 N6 C75 112.6(13) . . ?
N6 C73 C74 115.2(14) . . ?
N6 C73 H73A 108.5 . . ?
C74 C73 H73A 108.5 . . ?
N6 C73 H73B 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N6 112.7(12) . . ?
C76 C75 H75A 109.1 . . ?
N6 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
N6 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N6 116.1(14) . . ?
C78 C77 H77A 108.3 . . ?
N6 C77 H77A 108.3 . . ?
C78 C77 H77B 108.3 . . ?
N6 C77 H77B 108.3 . . ?
H77A C77 H77B 107.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N6 116.8(15) . . ?
C80 C79 H79A 108.1 . . ?
N6 C79 H79A 108.1 . . ?
C80 C79 H79B 108.1 . . ?
N6 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C87 N7 C85 114.3(14) . . ?
C87 N7 C81 111.1(14) . . ?
C85 N7 C81 103.4(13) . . ?
C87 N7 C83 108.9(13) . . ?
C85 N7 C83 106.7(14) . . ?
C81 N7 C83 112.4(14) . . ?
C82 C81 N7 113.7(15) . . ?
C82 C81 H81A 108.8 . . ?
N7 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
N7 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N7 116.4(16) . . ?
C84 C83 H83A 108.2 . . ?
N7 C83 H83A 108.2 . . ?
C84 C83 H83B 108.2 . . ?
N7 C83 H83B 108.2 . . ?
H83A C83 H83B 107.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N7 113.8(14) . . ?
C86 C85 H85A 108.8 . . ?
N7 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
N7 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 N7 112.9(16) . . ?
C88 C87 H87A 109.0 . . ?
N7 C87 H87A 109.0 . . ?
C88 C87 H87B 109.0 . . ?
N7 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C93 N8 C95 113.3(9) . . ?
C93 N8 C89 106.8(9) . . ?
C95 N8 C89 111.3(10) . . ?
C93 N8 C91 110.0(10) . . ?
C95 N8 C91 106.4(9) . . ?
C89 N8 C91 109.1(9) . . ?
C90 C89 N8 117.3(9) . . ?
C90 C89 H89A 108.0 . . ?
N8 C89 H89A 108.0 . . ?
C90 C89 H89B 108.0 . . ?
N8 C89 H89B 108.0 . . ?
H89A C89 H89B 107.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N8 116.2(10) . . ?
C92 C91 H91A 108.2 . . ?
N8 C91 H91A 108.2 . . ?
C92 C91 H91B 108.2 . . ?
N8 C91 H91B 108.2 . . ?
H91A C91 H91B 107.4 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N8 C93 C94 113.0(11) . . ?
N8 C93 H93A 109.0 . . ?
C94 C93 H93A 109.0 . . ?
N8 C93 H93B 109.0 . . ?
C94 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N8 115.2(10) . . ?
C96 C95 H95A 108.5 . . ?
N8 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
N8 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C101 N9 C103 104.7(17) . . ?
C101 N9 C99 107(2) . . ?
C103 N9 C99 109.7(18) . . ?
C101 N9 C97 113.1(17) . . ?
C103 N9 C97 111(3) . . ?
C99 N9 C97 111(2) . . ?
C98 C97 N9 112(3) . . ?
C98 C97 H97A 109.1 . . ?
N9 C97 H97A 109.1 . . ?
C98 C97 H97B 109.1 . . ?
N9 C97 H97B 109.1 . . ?
H97A C97 H97B 107.9 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N9 112.3(19) . . ?
C100 C99 H99A 109.1 . . ?
N9 C99 H99A 109.1 . . ?
C100 C99 H99B 109.1 . . ?
N9 C99 H99B 109.1 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 N9 113(2) . . ?
C102 C101 H10D 109.0 . . ?
N9 C101 H10D 109.0 . . ?
C102 C101 H10E 109.0 . . ?
N9 C101 H10E 109.0 . . ?
H10D C101 H10E 107.8 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C104 C103 N9 113(2) . . ?
C104 C103 H10I 109.0 . . ?
N9 C103 H10I 109.0 . . ?
C104 C103 H10J 109.0 . . ?
N9 C103 H10J 109.0 . . ?
H10I C103 H10J 107.8 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
C109q N10q C105 106.1(17) . . ?
C109q N10q C111 114(2) . . ?
C105q N10q C111 112.2(19) . . ?
C109q N10q C107 109.2(18) . . ?
C105q N10q C107 108.1(19) . . ?
C111q N10q C107 106.8(17) . . ?
C106q C105q N10 115(2) . . ?
C106q C105q H10U 108.6 . . ?
N10q C105q H10U 108.6 . . ?
C106q C105q H10V 108.6 . . ?
N10q C105q H10V 108.6 . . ?
H10Uq C105q H10V 107.6 . . ?
C105q C106q H10W 109.5 . . ?
C105q C106q H10X 109.5 . . ?
H10Wq C106q H10X 109.5 . . ?
C105q C106q H10Y 109.5 . . ?
H10Wq C106q H10Y 109.5 . . ?
H10Xq C106q H10Y 109.5 . . ?
C108q C107q N10 119(2) . . ?
C108q C107q H10N 107.6 . . ?
N10q C107q H10N 107.6 . . ?
C108q C107q H10O 107.6 . . ?
N10q C107q H10O 107.6 . . ?
H10Nq C107q H10O 107.0 . . ?
C107q C108q H10P 109.5 . . ?
C107q C108q H10Q 109.5 . . ?
H10Pq C108q H10Q 109.5 . . ?
C107q C108q H10R 109.5 . . ?
H10Pq C108q H10R 109.5 . . ?
H10Qq C108q H10R 109.5 . . ?
N10q C109q C110 113.9(19) . . ?
N10q C109q H10S 108.8 . . ?
C110q C109q H10S 108.8 . . ?
N10q C109q H10T 108.8 . . ?
C110q C109q H10T 108.8 . . ?
H10Sq C109q H10T 107.7 . . ?
C109q C110q H11A 109.5 . . ?
C109q C110q H11B 109.5 . . ?
H11Aq C110q H11B 109.5 . . ?
C109q C110q H11C 109.5 . . ?
H11Aq C110q H11C 109.5 . . ?
H11Bq C110q H11C 109.5 . . ?
C112q C111q N10 113(2) . . ?
C112q C111q H11D 109.0 . . ?
N10q C111q H11D 109.0 . . ?
C112q C111q H11E 109.0 . . ?
N10q C111q H11E 109.0 . . ?
H11Dq C111q H11E 107.8 . . ?
C111q C112q H11F 109.5 . . ?
C111q C112q H11G 109.5 . . ?
H11Fq C112q H11G 109.5 . . ?
C111q C112q H11H 109.5 . . ?
H11Fq C112q H11H 109.5 . . ?
H11Gq C112q H11H 109.5 . . ?
N11 C113 H11I 109.5 . . ?
N11 C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
N11 C113 H11K 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
O74 N11 O73 129(3) . . ?
O74 N11 C113 113(2) . . ?
O73 N11 C113 118(2) . . ?
N13 C115 H11O 109.5 . . ?
N13 C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
N13 C115 H11Q 109.5 . . ?
H11O C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
O78 N13 O77 125(3) . . ?
O78 N13 C115 107(3) . . ?
O77 N13 C115 118(3) . . ?
N15 C117 H11U 109.5 . . ?
N15 C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
N15 C117 H11W 109.5 . . ?
H11U C117 H11W 109.5 . . ?
H11V C117 H11W 109.5 . . ?
O82 N15 O81 127(3) . . ?
O82 N15 C117 109(3) . . ?
O81 N15 C117 120(3) . . ?
N16 C118 H11X 109.5 . . ?
N16 C118 H11Y 109.5 . . ?
H11X C118 H11Y 109.5 . . ?
N16 C118 H11Z 109.5 . . ?
H11X C118 H11Z 109.5 . . ?
H11Y C118 H11Z 109.5 . . ?
O84 N16 O83 126(3) . . ?
O84 N16 C118 109(3) . . ?
O83 N16 C118 117(3) . . ?
N18 C120 H12A 109.5 . . ?
N18 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N18 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O88 N18 O87 129(3) . . ?
O88 N18 C120 111(3) . . ?
O87 N18 C120 120(3) . . ?
C125r N10Br C127 118(2) . . ?
C125r N10Br C121 104(2) . . ?
C127r N10Br C121 112(2) . . ?
C125r N10Br C123 112(2) . . ?
C127r N10Br C123 107(2) . . ?
C121r N10Br C123 104(2) . . ?
C122r C121r N10B 114(2) . . ?
C122r C121r H01A 108.8 . . ?
N10Br C121r H01A 108.8 . . ?
C122r C121r H01B 108.8 . . ?
N10Br C121r H01B 108.8 . . ?
H01Ar C121r H01B 107.7 . . ?
C121r C122r H02A 109.5 . . ?
C121r C122r H02B 109.5 . . ?
H02Ar C122r H02B 109.5 . . ?
C121r C122r H02C 109.5 . . ?
H02Ar C122r H02C 109.5 . . ?
H02Br C122r H02C 109.5 . . ?
C124r C123r N10B 113(2) . . ?
C124r C123r H03A 109.0 . . ?
N10Br C123r H03A 109.0 . . ?
C124r C123r H03B 109.0 . . ?
N10Br C123r H03B 109.0 . . ?
H03Ar C123r H03B 107.8 . . ?
C123r C124r H04A 109.5 . . ?
C123r C124r H04B 109.5 . . ?
H04Ar C124r H04B 109.5 . . ?
C123r C124r H04C 109.5 . . ?
H04Ar C124r H04C 109.5 . . ?
H04Br C124r H04C 109.5 . . ?
N10Br C125r C126 121(3) . . ?
N10Br C125r H05A 107.1 . . ?
C126r C125r H05A 107.1 . . ?
N10Br C125r H05B 107.1 . . ?
C126r C125r H05B 107.1 . . ?
H05Ar C125r H05B 106.8 . . ?
C125r C126r H06I 109.5 . . ?
C125r C126r H06J 109.5 . . ?
H06Ir C126r H06J 109.5 . . ?
C125r C126r H06K 109.5 . . ?
H06Ir C126r H06K 109.5 . . ?
H06Jr C126r H06K 109.5 . . ?
C128r C127r N10B 112(3) . . ?
C128r C127r H07L 109.1 . . ?
N10Br C127r H07L 109.1 . . ?
C128r C127r H07M 109.1 . . ?
N10Br C127r H07M 109.1 . . ?
H07Lr C127r H07M 107.9 . . ?
C127r C128r H08N 109.5 . . ?
C127r C128r H08O 109.5 . . ?
H08Nr C128r H08O 109.5 . . ?
C127r C128r H08P 109.5 . . ?
H08Nr C128r H08P 109.5 . . ?
H08Or C128r H08P 109.5 . . ?

_refine_diff_density_max         1.229
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.163

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2(o-MePhCO2)
_database_code_depnum_ccdc_archive 'CCDC 1902266'
loop_
_audit_author_name
_audit_author_address
'Tatsuya Maruyama'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H114 Mn6 N5 O36 V8'
_chemical_formula_weight         2170.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2609(3)
_cell_length_b                   24.8229(5)
_cell_length_c                   13.5776(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.4990(10)
_cell_angle_gamma                90
_cell_volume                     4263.39(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      72.43

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             2214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    14.661
_shelx_estimated_absorpt_T_min   0.158
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_correction_T_min  0.4491
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36040
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.494
_diffrn_reflns_theta_max         72.487
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8424
_reflns_number_gt                6295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 (Bruker AXS)'
_computing_cell_refinement       'Bruker SAINT (Bruker AXS)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+5.6942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8424
_refine_ls_number_parameters     640
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.66343(5) 0.55185(3) 0.55057(5) 0.02440(15) Uani 1 1 d . . . . .
MN2 Mn 0.49948(5) 0.40088(2) 0.41326(5) 0.02291(15) Uani 1 1 d . . . . .
MN3 Mn 0.44974(5) 0.52447(2) 0.38371(5) 0.01957(14) Uani 1 1 d . . . . .
V1 V 0.62582(6) 0.53793(3) 0.29996(6) 0.03147(19) Uani 1 1 d . . . . .
V2 V 0.63668(6) 0.40491(3) 0.27189(7) 0.03550(19) Uani 1 1 d . . . . .
V3 V 0.74346(6) 0.35546(3) 0.51591(7) 0.03391(19) Uani 1 1 d . . . . .
V4 V 0.79731(5) 0.45382(3) 0.70083(6) 0.02945(18) Uani 1 1 d . . . . .
O1 O 0.7339(2) 0.62027(13) 0.6102(3) 0.0353(7) Uani 1 1 d . . . . .
O2 O 0.6161(2) 0.66323(12) 0.6476(3) 0.0355(7) Uani 1 1 d . . . . .
O3 O 0.6106(2) 0.54649(11) 0.6563(2) 0.0217(6) Uani 1 1 d . . . . .
O4 O 0.5296(2) 0.58602(11) 0.4645(2) 0.0244(6) Uani 1 1 d . . . . .
O5 O 0.5865(2) 0.48611(12) 0.4936(3) 0.0310(7) Uani 1 1 d . . . . .
O6 O 0.7015(2) 0.55820(14) 0.4358(3) 0.0375(7) Uani 1 1 d . . . . .
O7 O 0.4966(2) 0.53320(12) 0.2739(2) 0.0314(7) Uani 1 1 d . . . . .
O8 O 0.6367(3) 0.58166(15) 0.2176(3) 0.0516(9) Uani 1 1 d . . . . .
O9 O 0.6711(3) 0.47317(14) 0.2741(3) 0.0395(8) Uani 1 1 d . . . . .
O10 O 0.5253(2) 0.39802(13) 0.2871(2) 0.0333(7) Uani 1 1 d . . . . .
O11 O 0.6168(3) 0.37833(18) 0.1561(3) 0.0583(11) Uani 1 1 d . . . . .
O12 O 0.7413(3) 0.36975(15) 0.3849(3) 0.0456(9) Uani 1 1 d . . . . .
O13 O 0.6163(2) 0.35440(12) 0.4970(3) 0.0329(7) Uani 1 1 d . . . . .
O14 O 0.7966(3) 0.29732(14) 0.5595(3) 0.0486(9) Uani 1 1 d . . . . .
O15 O 0.8185(3) 0.40426(14) 0.6151(3) 0.0464(9) Uani 1 1 d . . . . .
O16 O 0.6838(2) 0.44084(12) 0.7114(3) 0.0330(7) Uani 1 1 d . . . . .
O17 O 0.8978(3) 0.45145(18) 0.8218(3) 0.0570(10) Uani 1 1 d . . . . .
O18 O 0.7901(2) 0.51706(13) 0.6469(3) 0.0362(7) Uani 1 1 d . . . . .
C1 C 0.7030(4) 0.66007(19) 0.6466(4) 0.0377(11) Uani 1 1 d . . . . .
C2A C 0.7816(14) 0.7050(5) 0.6911(15) 0.038(4) Uani 0.3333 1 d G U P A 1
C3A C 0.7489(11) 0.7497(6) 0.7290(13) 0.058(4) Uani 0.3333 1 d G U P A 1
H3A H 0.680645 0.750193 0.725047 0.069 Uiso 0.3333 1 calc R U P A 1
C4A C 0.8161(12) 0.7936(5) 0.7726(14) 0.073(5) Uani 0.3333 1 d G U P A 1
H4A H 0.793705 0.824102 0.798540 0.088 Uiso 0.3333 1 calc R U P A 1
C5A C 0.9159(11) 0.7928(6) 0.7784(15) 0.081(5) Uani 0.3333 1 d G U P A 1
H5A H 0.961843 0.822852 0.808263 0.098 Uiso 0.3333 1 calc R U P A 1
C6A C 0.9487(12) 0.7482(8) 0.7405(17) 0.078(5) Uani 0.3333 1 d G U P A 1
H6A H 1.016922 0.747693 0.744491 0.093 Uiso 0.3333 1 calc R U P A 1
C7A C 0.8815(15) 0.7043(7) 0.6969(17) 0.064(4) Uani 0.3333 1 d G U P A 1
C8A C 0.9082(17) 0.6689(12) 0.639(3) 0.090(6) Uani 0.3333 1 d . U P A 1
H8AA H 0.856093 0.639654 0.612419 0.135 Uiso 0.3333 1 calc R U P A 1
H8AB H 0.909665 0.687115 0.576169 0.135 Uiso 0.3333 1 calc R U P A 1
H8AC H 0.978235 0.653957 0.687760 0.135 Uiso 0.3333 1 calc R U P A 1
C2B C 0.7820(11) 0.7052(6) 0.6799(14) 0.062(3) Uani 0.3333 1 d G U P A 2
C3B C 0.7930(12) 0.7360(7) 0.7702(14) 0.071(4) Uani 0.3333 1 d G U P A 2
H3B H 0.747951 0.729725 0.803147 0.085 Uiso 0.3333 1 calc R U P A 2
C4B C 0.8699(13) 0.7759(7) 0.8122(13) 0.080(4) Uani 0.3333 1 d G U P A 2
H4B H 0.877428 0.796913 0.873825 0.096 Uiso 0.3333 1 calc R U P A 2
C5B C 0.9358(11) 0.7850(5) 0.7639(14) 0.080(4) Uani 0.3333 1 d G U P A 2
H5B H 0.988351 0.812275 0.792589 0.096 Uiso 0.3333 1 calc R U P A 2
C6B C 0.9248(10) 0.7542(6) 0.6737(14) 0.074(3) Uani 0.3333 1 d G U P A 2
H6B H 0.969799 0.760448 0.640675 0.089 Uiso 0.3333 1 calc R U P A 2
C7B C 0.8479(11) 0.7143(6) 0.6317(13) 0.065(3) Uani 0.3333 1 d G U P A 2
C8B C 0.8439(17) 0.6855(8) 0.539(2) 0.071(4) Uani 0.3333 1 d . U P A 2
H8BA H 0.787787 0.658311 0.515165 0.107 Uiso 0.3333 1 calc R U P A 2
H8BB H 0.829239 0.710578 0.478085 0.107 Uiso 0.3333 1 calc R U P A 2
H8BC H 0.911956 0.667692 0.560696 0.107 Uiso 0.3333 1 calc R U P A 2
C2C C 0.7804(19) 0.7051(11) 0.714(2) 0.106(8) Uani 0.3333 1 d G U P A 3
C3C C 0.7529(13) 0.7401(10) 0.776(2) 0.111(8) Uani 0.3333 1 d G U P A 3
H3C H 0.683359 0.739342 0.768835 0.134 Uiso 0.3333 1 calc R U P A 3
C4C C 0.8271(14) 0.7760(8) 0.849(2) 0.115(7) Uani 0.3333 1 d G U P A 3
H4C H 0.808240 0.799919 0.891850 0.138 Uiso 0.3333 1 calc R U P A 3
C5C C 0.9288(12) 0.7771(8) 0.860(2) 0.120(8) Uani 0.3333 1 d G U P A 3
H5C H 0.979463 0.801696 0.909740 0.144 Uiso 0.3333 1 calc R U P A 3
C6C C 0.9563(14) 0.7422(9) 0.797(2) 0.115(7) Uani 0.3333 1 d G U P A 3
H6C H 1.025806 0.742896 0.804616 0.138 Uiso 0.3333 1 calc R U P A 3
C7C C 0.882(2) 0.7062(10) 0.724(2) 0.117(8) Uani 0.3333 1 d G U P A 3
C8C C 0.941(3) 0.6565(17) 0.687(4) 0.145(12) Uani 0.3333 1 d . U P A 3
H8CA H 0.887309 0.631748 0.636037 0.218 Uiso 0.3333 1 calc R U P A 3
H8CB H 0.980267 0.672287 0.651137 0.218 Uiso 0.3333 1 calc R U P A 3
H8CC H 0.990232 0.636754 0.753877 0.218 Uiso 0.3333 1 calc R U P A 3
N1 N 0.2281(3) 0.43528(17) 0.0110(3) 0.0378(9) Uani 1 1 d . . . . .
C9 C 0.1452(4) 0.4671(2) -0.0855(4) 0.0504(14) Uani 1 1 d . . . . .
H9A H 0.172247 0.474358 -0.139506 0.060 Uiso 1 1 calc R U . . .
H9AB H 0.080957 0.444675 -0.123240 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1148(5) 0.5202(3) -0.0531(6) 0.0625(17) Uani 1 1 d . . . . .
H10A H 0.055951 0.536317 -0.118263 0.094 Uiso 1 1 calc R U . . .
H10B H 0.175490 0.544736 -0.024902 0.094 Uiso 1 1 calc R U . . .
H10C H 0.093146 0.513978 0.004768 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1887(4) 0.4204(2) 0.0946(4) 0.0439(12) Uani 1 1 d . . . . .
H11A H 0.246768 0.402398 0.158838 0.053 Uiso 1 1 calc R U . . .
H11B H 0.171483 0.454044 0.122149 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0927(5) 0.3841(3) 0.0500(5) 0.0544(14) Uani 1 1 d . . . . .
H12A H 0.068097 0.379982 0.106071 0.082 Uiso 1 1 calc R U . . .
H12B H 0.111491 0.348733 0.032279 0.082 Uiso 1 1 calc R U . . .
H12C H 0.036333 0.400090 -0.017338 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2518(4) 0.3859(2) -0.0380(5) 0.0503(13) Uani 1 1 d . . . . .
H13A H 0.279235 0.397606 -0.089551 0.060 Uiso 1 1 calc R U . . .
H13B H 0.184744 0.366382 -0.082314 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3302(5) 0.3471(3) 0.0448(6) 0.0635(17) Uani 1 1 d . . . . .
H14A H 0.333531 0.314350 0.006289 0.095 Uiso 1 1 calc R U . . .
H14B H 0.307667 0.337815 0.100850 0.095 Uiso 1 1 calc R U . . .
H14C H 0.400157 0.363988 0.081073 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3275(4) 0.4691(2) 0.0758(4) 0.0462(13) Uani 1 1 d . . . . .
H15A H 0.308889 0.500366 0.108537 0.055 Uiso 1 1 calc R U . . .
H15B H 0.379623 0.447114 0.137769 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3785(5) 0.4893(3) 0.0078(5) 0.0603(17) Uani 1 1 d . . . . .
H16A H 0.439981 0.511488 0.054496 0.090 Uiso 1 1 calc R U . . .
H16B H 0.327551 0.511013 -0.054064 0.090 Uiso 1 1 calc R U . . .
H16C H 0.401250 0.458638 -0.021337 0.090 Uiso 1 1 calc R U . . .
N2 N 0.3754(5) 0.69245(19) 0.1547(4) 0.0606(14) Uani 1 1 d . . . . .
C17 C 0.4293(6) 0.7283(2) 0.1066(5) 0.0602(16) Uani 1 1 d . . . . .
H17A H 0.374303 0.745079 0.038108 0.072 Uiso 1 1 calc R U . . .
H17B H 0.465609 0.757645 0.160180 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5078(7) 0.7014(3) 0.0792(7) 0.083(2) Uani 1 1 d . . . . .
H18A H 0.535322 0.727558 0.044920 0.124 Uiso 1 1 calc R U . . .
H18B H 0.473573 0.671698 0.027363 0.124 Uiso 1 1 calc R U . . .
H18C H 0.566217 0.687286 0.147328 0.124 Uiso 1 1 calc R U . . .
C19 C 0.4549(7) 0.6684(3) 0.2662(6) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.416785 0.644414 0.293867 0.090 Uiso 1 1 calc R U . . .
H19B H 0.506511 0.646192 0.254496 0.090 Uiso 1 1 calc R U . . .
C20 C 0.5125(10) 0.7092(4) 0.3511(6) 0.129(5) Uani 1 1 d . . . . .
H20A H 0.561805 0.691329 0.420130 0.193 Uiso 1 1 calc R U . . .
H20B H 0.462114 0.730834 0.364727 0.193 Uiso 1 1 calc R U . . .
H20C H 0.551895 0.732630 0.325292 0.193 Uiso 1 1 calc R U . . .
C21 C 0.2951(7) 0.7275(3) 0.1682(7) 0.084(2) Uani 1 1 d . . . . .
H21A H 0.248283 0.744537 0.096082 0.101 Uiso 1 1 calc R U . . .
H21B H 0.332459 0.756486 0.222203 0.101 Uiso 1 1 calc R U . . .
C22 C 0.2283(10) 0.6952(5) 0.2081(11) 0.138(5) Uani 1 1 d . . . . .
H22A H 0.164733 0.715805 0.194337 0.208 Uiso 1 1 calc R U . . .
H22B H 0.269396 0.688151 0.287849 0.208 Uiso 1 1 calc R U . . .
H22C H 0.207631 0.660947 0.167854 0.208 Uiso 1 1 calc R U . . .
C23 C 0.3245(7) 0.6447(3) 0.0772(7) 0.075(2) Uani 1 1 d . . . . .
H23A H 0.380048 0.625120 0.067403 0.090 Uiso 1 1 calc R U . . .
H23B H 0.295457 0.619813 0.113203 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2377(8) 0.6597(4) -0.0352(7) 0.100(3) Uani 1 1 d . . . . .
H24A H 0.216311 0.627728 -0.083041 0.150 Uiso 1 1 calc R U . . .
H24B H 0.263240 0.687440 -0.068245 0.150 Uiso 1 1 calc R U . . .
H24C H 0.177047 0.673516 -0.027609 0.150 Uiso 1 1 calc R U . . .
N3 N 1.000000 0.500000 0.500000 0.072(2) Uani 1 2 d S . P . .
C25A C 1.0274(10) 0.4695(6) 0.4052(12) 0.065(4) Uani 0.5 1 d . . P B 5
H25A H 1.034468 0.497788 0.357744 0.078 Uiso 0.5 1 calc R U P B 5
H25B H 1.097106 0.451722 0.445384 0.078 Uiso 0.5 1 calc R U P B 5
C26A C 0.9498(18) 0.4283(12) 0.331(2) 0.077(6) Uani 0.5 1 d . . P B 5
H26A H 0.971349 0.416138 0.275300 0.115 Uiso 0.5 1 calc R U P B 5
H26B H 0.879239 0.444448 0.292671 0.115 Uiso 0.5 1 calc R U P B 5
H26C H 0.948379 0.397500 0.374945 0.115 Uiso 0.5 1 calc R U P B 5
C25B C 0.9089(9) 0.4698(7) 0.4378(12) 0.069(4) Uani 0.5 1 d . . P B 6
H25C H 0.847202 0.494063 0.401792 0.082 Uiso 0.5 1 calc R U P B 6
H25D H 0.895923 0.444929 0.487274 0.082 Uiso 0.5 1 calc R U P B 6
C26B C 0.9221(18) 0.4385(13) 0.352(2) 0.087(7) Uani 0.5 1 d . . P B 6
H26D H 0.852445 0.428452 0.292513 0.131 Uiso 0.5 1 calc R U P B 6
H26E H 0.963048 0.405792 0.385621 0.131 Uiso 0.5 1 calc R U P B 6
H26F H 0.959489 0.460424 0.321404 0.131 Uiso 0.5 1 calc R U P B 6
C27A C 1.0961(10) 0.4669(7) 0.5740(16) 0.089(6) Uani 0.5 1 d . . P B 7
H27A H 1.146717 0.488530 0.637548 0.107 Uiso 0.5 1 calc R U P B 7
H27B H 1.132243 0.453227 0.531878 0.107 Uiso 0.5 1 calc R U P B 7
C28A C 1.052(3) 0.4206(16) 0.614(3) 0.137(16) Uani 0.5 1 d . . P B 7
H28A H 1.108938 0.404094 0.679605 0.206 Uiso 0.5 1 calc R U P B 7
H28B H 1.020743 0.393531 0.554567 0.206 Uiso 0.5 1 calc R U P B 7
H28C H 0.997373 0.434290 0.631922 0.206 Uiso 0.5 1 calc R U P B 7
C27B C 0.9662(15) 0.4575(6) 0.5461(16) 0.081(5) Uani 0.5 1 d . . P B 8
H27C H 0.911426 0.435531 0.486311 0.097 Uiso 0.5 1 calc R U P B 8
H27D H 0.935925 0.472191 0.593060 0.097 Uiso 0.5 1 calc R U P B 8
C28B C 1.079(3) 0.4175(11) 0.627(2) 0.116(14) Uani 0.5 1 d . . P B 8
H28D H 1.072922 0.403156 0.691376 0.174 Uiso 0.5 1 calc R U P B 8
H28E H 1.142476 0.439599 0.652622 0.174 Uiso 0.5 1 calc R U P B 8
H28F H 1.082494 0.387582 0.581990 0.174 Uiso 0.5 1 calc R U P B 8


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 1.879(3) . ?
MN1 O18 1.881(3) . ?
MN1 O3 1.909(3) . ?
MN1 O4 1.915(3) . ?
MN1 O5 1.919(3) . ?
MN1 O1 1.949(3) . ?
MN1 MN2 2.8407(9) 3_666 ?
MN1 MN3 2.8843(9) 3_666 ?
MN1 MN3 2.9164(8) . ?
MN2 O13 1.910(3) . ?
MN2 O10 1.913(3) . ?
MN2 O4 1.915(3) 3_666 ?
MN2 O3 1.922(3) 3_666 ?
MN2 O2 2.162(3) 3_666 ?
MN2 O5 2.440(3) . ?
MN2 MN1 2.8407(9) 3_666 ?
MN2 MN3 3.1167(9) 3_666 ?
MN2 MN3 3.1327(9) . ?
MN3 O7 1.907(3) . ?
MN3 O4 1.919(3) . ?
MN3 O3 1.925(3) 3_666 ?
MN3 O16 1.940(3) 3_666 ?
MN3 O5 1.976(3) 3_666 ?
MN3 O5 2.061(3) . ?
MN3 MN1 2.8844(9) 3_666 ?
MN3 MN3 3.0532(12) 3_666 ?
MN3 MN2 3.1166(9) 3_666 ?
V1 O8 1.616(3) . ?
V1 O7 1.712(3) . ?
V1 O6 1.727(3) . ?
V1 O9 1.826(3) . ?
V2 O11 1.605(4) . ?
V2 O10 1.702(3) . ?
V2 O9 1.761(4) . ?
V2 O12 1.797(4) . ?
V3 O14 1.610(3) . ?
V3 O13 1.710(3) . ?
V3 O15 1.759(4) . ?
V3 O12 1.800(4) . ?
V4 O17 1.607(4) . ?
V4 O18 1.715(3) . ?
V4 O16 1.720(3) . ?
V4 O15 1.812(4) . ?
O1 C1 1.271(6) . ?
O2 C1 1.248(6) . ?
O2 MN2 2.162(3) 3_666 ?
O3 MN2 1.922(3) 3_666 ?
O3 MN3 1.925(3) 3_666 ?
O4 MN2 1.915(3) 3_666 ?
O5 MN3 1.976(3) 3_666 ?
O16 MN3 1.940(3) 3_666 ?
C1 C2A 1.497(13) . ?
C1 C2B 1.502(11) . ?
C1 C2C 1.539(15) . ?
C2Aa C3A 1.3900 . ?
C2Aa C7A 1.3900 . ?
C3Aa C4A 1.3900 . ?
C3Aa H3A 0.9500 . ?
C4Aa C5A 1.3900 . ?
C4Aa H4A 0.9500 . ?
C5Aa C6A 1.3900 . ?
C5Aa H5A 0.9500 . ?
C6Aa C7A 1.3900 . ?
C6Aa H6A 0.9500 . ?
C7Aa C8A 1.34(3) . ?
C8Aa H8AA 0.9800 . ?
C8Aa H8AB 0.9800 . ?
C8Aa H8AC 0.9800 . ?
C2Bb C3B 1.3900 . ?
C2Bb C7B 1.3900 . ?
C3Bb C4B 1.3900 . ?
C3Bb H3B 0.9500 . ?
C4Bb C5B 1.3900 . ?
C4Bb H4B 0.9500 . ?
C5Bb C6B 1.3900 . ?
C5Bb H5B 0.9500 . ?
C6Bb C7B 1.3900 . ?
C6Bb H6B 0.9500 . ?
C7Bb C8B 1.42(3) . ?
C8Bb H8BA 0.9800 . ?
C8Bb H8BB 0.9800 . ?
C8Bb H8BC 0.9800 . ?
C2Cc C3C 1.3900 . ?
C2Cc C7C 1.3900 . ?
C3Cc C4C 1.3900 . ?
C3Cc H3C 0.9500 . ?
C4Cc C5C 1.3900 . ?
C4Cc H4C 0.9500 . ?
C5Cc C6C 1.3900 . ?
C5Cc H5C 0.9500 . ?
C6Cc C7C 1.3900 . ?
C6Cc H6C 0.9500 . ?
C7Cc C8C 1.69(5) . ?
C8Cc H8CA 0.9800 . ?
C8Cc H8CB 0.9800 . ?
C8Cc H8CC 0.9800 . ?
N1 C13 1.506(7) . ?
N1 C9 1.520(7) . ?
N1 C11 1.527(7) . ?
N1 C15 1.528(6) . ?
C9 C10 1.515(9) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.512(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.510(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.501(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C17 1.507(9) . ?
N2 C21 1.514(9) . ?
N2 C23 1.527(9) . ?
N2 C19 1.532(9) . ?
C17 C18 1.491(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.467(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.524(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.501(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N3 C25B 1.397(12) . ?
N3 C25B 1.397(12) 3_766 ?
N3 C27B 1.421(14) 3_766 ?
N3 C27B 1.421(14) . ?
N3 C27A 1.513(14) . ?
N3 C27A 1.513(14) 3_766 ?
N3 C25A 1.687(13) . ?
N3 C25A 1.687(13) 3_766 ?
C25Ae C26A 1.50(3) . ?
C25Ae H25A 0.9900 . ?
C25Ae H25B 0.9900 . ?
C26Ae H26A 0.9800 . ?
C26Ae H26B 0.9800 . ?
C26Ae H26C 0.9800 . ?
C25Bf C26B 1.48(3) . ?
C25Bf H25C 0.9900 . ?
C25Bf H25D 0.9900 . ?
C26Bf H26D 0.9800 . ?
C26Bf H26E 0.9800 . ?
C26Bf H26F 0.9800 . ?
C27Ag C28A 1.52(4) . ?
C27Ag H27A 0.9900 . ?
C27Ag H27B 0.9900 . ?
C28Ag H28A 0.9800 . ?
C28Ag H28B 0.9800 . ?
C28Ag H28C 0.9800 . ?
C27Bh C28B 1.77(3) . ?
C27Bh H27C 0.9900 . ?
C27Bh H27D 0.9900 . ?
C28Bh H28D 0.9800 . ?
C28Bh H28E 0.9800 . ?
C28Bh H28F 0.9800 . ?

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
O6 MN1 O18 93.58(15) . . ?
O6 MN1 O3 174.33(13) . . ?
O18 MN1 O3 91.78(13) . . ?
O6 MN1 O4 92.59(14) . . ?
O18 MN1 O4 173.81(14) . . ?
O3 MN1 O4 82.04(11) . . ?
O6 MN1 O5 93.89(13) . . ?
O18 MN1 O5 94.42(14) . . ?
O3 MN1 O5 83.85(12) . . ?
O4 MN1 O5 84.69(13) . . ?
O6 MN1 O1 88.87(14) . . ?
O18 MN1 O1 88.02(14) . . ?
O3 MN1 O1 93.16(13) . . ?
O4 MN1 O1 92.58(13) . . ?
O5 MN1 O1 176.19(13) . . ?
O6 MN1 MN2 132.96(11) . 3_666 ?
O18 MN1 MN2 131.99(11) . 3_666 ?
O3 MN1 MN2 42.31(8) . 3_666 ?
O4 MN1 MN2 42.13(9) . 3_666 ?
O5 MN1 MN2 93.42(9) . 3_666 ?
O1 MN1 MN2 82.77(10) . 3_666 ?
O6 MN1 MN3 136.82(10) . 3_666 ?
O18 MN1 MN3 88.76(10) . 3_666 ?
O3 MN1 MN3 41.42(8) . 3_666 ?
O4 MN1 MN3 86.41(8) . 3_666 ?
O5 MN1 MN3 42.99(9) . 3_666 ?
O1 MN1 MN3 134.31(10) . 3_666 ?
MN2 MN1 MN3 66.34(2) 3_666 3_666 ?
O6 MN1 MN3 88.51(10) . . ?
O18 MN1 MN3 139.19(10) . . ?
O3 MN1 MN3 86.22(8) . . ?
O4 MN1 MN3 40.52(8) . . ?
O5 MN1 MN3 44.82(10) . . ?
O1 MN1 MN3 132.79(10) . . ?
MN2 MN1 MN3 65.54(2) 3_666 . ?
MN3 MN1 MN3 63.52(2) 3_666 . ?
O13 MN2 O10 92.00(14) . . ?
O13 MN2 O4 93.75(13) . 3_666 ?
O10 MN2 O4 172.22(13) . 3_666 ?
O13 MN2 O3 173.14(13) . 3_666 ?
O10 MN2 O3 92.11(13) . 3_666 ?
O4 MN2 O3 81.68(12) 3_666 3_666 ?
O13 MN2 O2 94.86(13) . 3_666 ?
O10 MN2 O2 93.35(13) . 3_666 ?
O4 MN2 O2 91.39(12) 3_666 3_666 ?
O3 MN2 O2 90.38(12) 3_666 3_666 ?
O13 MN2 O5 97.70(12) . . ?
O10 MN2 O5 99.45(12) . . ?
O4 MN2 O5 74.59(11) 3_666 . ?
O3 MN2 O5 76.20(11) 3_666 . ?
O2 MN2 O5 161.70(12) 3_666 . ?
O13 MN2 MN1 134.80(10) . 3_666 ?
O10 MN2 MN1 132.95(10) . 3_666 ?
O4 MN2 MN1 42.11(8) 3_666 3_666 ?
O3 MN2 MN1 41.96(8) 3_666 3_666 ?
O2 MN2 MN1 80.21(9) 3_666 3_666 ?
O5 MN2 MN1 81.49(7) . 3_666 ?
O13 MN2 MN3 92.87(10) . 3_666 ?
O10 MN2 MN3 138.77(10) . 3_666 ?
O4 MN2 MN3 35.66(8) 3_666 3_666 ?
O3 MN2 MN3 80.43(8) 3_666 3_666 ?
O2 MN2 MN3 126.91(9) 3_666 3_666 ?
O5 MN2 MN3 39.34(7) . 3_666 ?
MN1 MN2 MN3 58.40(2) 3_666 3_666 ?
O13 MN2 MN3 138.71(10) . . ?
O10 MN2 MN3 92.73(10) . . ?
O4 MN2 MN3 79.49(8) 3_666 . ?
O3 MN2 MN3 35.52(8) 3_666 . ?
O2 MN2 MN3 125.74(9) 3_666 . ?
O5 MN2 MN3 41.10(8) . . ?
MN1 MN2 MN3 57.50(2) 3_666 . ?
MN3 MN2 MN3 58.49(2) 3_666 . ?
O7 MN3 O4 91.52(12) . . ?
O7 MN3 O3 98.97(12) . 3_666 ?
O4 MN3 O3 163.69(12) . 3_666 ?
O7 MN3 O16 91.14(13) . 3_666 ?
O4 MN3 O16 99.70(13) . 3_666 ?
O3 MN3 O16 92.58(12) 3_666 3_666 ?
O7 MN3 O5 175.18(13) . 3_666 ?
O4 MN3 O5 86.62(12) . 3_666 ?
O3 MN3 O5 81.92(12) 3_666 3_666 ?
O16 MN3 O5 93.56(13) 3_666 3_666 ?
O7 MN3 O5 93.57(12) . . ?
O4 MN3 O5 80.82(11) . . ?
O3 MN3 O5 86.07(11) 3_666 . ?
O16 MN3 O5 175.24(13) 3_666 . ?
O5 MN3 O5 81.74(13) 3_666 . ?
O7 MN3 MN1 139.88(10) . 3_666 ?
O4 MN3 MN1 127.98(9) . 3_666 ?
O3 MN3 MN1 40.99(8) 3_666 3_666 ?
O16 MN3 MN1 88.86(9) 3_666 3_666 ?
O5 MN3 MN1 41.47(8) 3_666 3_666 ?
O5 MN3 MN1 87.13(8) . 3_666 ?
O7 MN3 MN1 87.88(9) . . ?
O4 MN3 MN1 40.41(8) . . ?
O3 MN3 MN1 127.07(8) 3_666 . ?
O16 MN3 MN1 140.00(10) 3_666 . ?
O5 MN3 MN1 87.83(9) 3_666 . ?
O5 MN3 MN1 41.01(8) . . ?
MN1 MN3 MN1 116.48(2) 3_666 . ?
O7 MN3 MN3 133.39(10) . 3_666 ?
O4 MN3 MN3 81.61(8) . 3_666 ?
O3 MN3 MN3 82.11(8) 3_666 3_666 ?
O16 MN3 MN3 135.47(10) 3_666 3_666 ?
O5 MN3 MN3 41.92(9) 3_666 3_666 ?
O5 MN3 MN3 39.83(8) . 3_666 ?
MN1 MN3 MN3 58.75(2) 3_666 3_666 ?
MN1 MN3 MN3 57.73(2) . 3_666 ?
O7 MN3 MN2 126.99(10) . 3_666 ?
O4 MN3 MN2 35.58(8) . 3_666 ?
O3 MN3 MN2 133.19(8) 3_666 3_666 ?
O16 MN3 MN2 94.63(10) 3_666 3_666 ?
O5 MN3 MN2 51.52(8) 3_666 3_666 ?
O5 MN3 MN2 83.03(8) . 3_666 ?
MN1 MN3 MN2 92.96(2) 3_666 3_666 ?
MN1 MN3 MN2 56.06(2) . 3_666 ?
MN3 MN3 MN2 61.01(2) 3_666 3_666 ?
O7 MN3 MN2 94.07(9) . . ?
O4 MN3 MN2 131.83(9) . . ?
O3 MN3 MN2 35.44(8) 3_666 . ?
O16 MN3 MN2 127.92(9) 3_666 . ?
O5 MN3 MN2 83.90(9) 3_666 . ?
O5 MN3 MN2 51.11(8) . . ?
MN1 MN3 MN2 56.16(2) 3_666 . ?
MN1 MN3 MN2 92.01(2) . . ?
MN3 MN3 MN2 60.49(2) 3_666 . ?
MN2 MN3 MN2 121.51(2) 3_666 . ?
O8 V1 O7 109.93(18) . . ?
O8 V1 O6 109.31(19) . . ?
O7 V1 O6 108.85(15) . . ?
O8 V1 O9 107.62(18) . . ?
O7 V1 O9 110.04(15) . . ?
O6 V1 O9 111.09(17) . . ?
O11 V2 O10 108.95(18) . . ?
O11 V2 O9 109.5(2) . . ?
O10 V2 O9 111.32(15) . . ?
O11 V2 O12 109.8(2) . . ?
O10 V2 O12 107.52(16) . . ?
O9 V2 O12 109.75(17) . . ?
O14 V3 O13 109.12(17) . . ?
O14 V3 O15 108.62(19) . . ?
O13 V3 O15 110.71(15) . . ?
O14 V3 O12 109.29(18) . . ?
O13 V3 O12 108.75(16) . . ?
O15 V3 O12 110.33(18) . . ?
O17 V4 O18 108.6(2) . . ?
O17 V4 O16 109.72(19) . . ?
O18 V4 O16 109.52(15) . . ?
O17 V4 O15 107.29(19) . . ?
O18 V4 O15 109.99(17) . . ?
O16 V4 O15 111.65(15) . . ?
C1 O1 MN1 129.4(3) . . ?
C1 O2 MN2 122.4(3) . 3_666 ?
MN1 O3 MN2 95.73(12) . 3_666 ?
MN1 O3 MN3 97.58(12) . 3_666 ?
MN2 O3 MN3 109.04(12) 3_666 3_666 ?
MN1 O4 MN2 95.76(12) . 3_666 ?
MN1 O4 MN3 99.06(13) . . ?
MN2 O4 MN3 108.76(13) 3_666 . ?
MN1 O5 MN3 95.54(13) . 3_666 ?
MN1 O5 MN3 94.17(13) . . ?
MN3 O5 MN3 98.26(13) 3_666 . ?
MN1 O5 MN2 174.61(16) . . ?
MN3 O5 MN2 89.14(11) 3_666 . ?
MN3 O5 MN2 87.78(11) . . ?
V1 O6 MN1 125.70(17) . . ?
V1 O7 MN3 125.35(17) . . ?
V2 O9 V1 136.84(19) . . ?
V2 O10 MN2 132.94(18) . . ?
V2 O12 V3 124.62(18) . . ?
V3 O13 MN2 130.76(18) . . ?
V3 O15 V4 137.4(2) . . ?
V4 O16 MN3 122.24(17) . 3_666 ?
V4 O18 MN1 124.45(17) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2A 120.7(8) . . ?
O1 C1 C2A 114.0(8) . . ?
O2 C1 C2B 124.0(8) . . ?
O1 C1 C2B 110.5(7) . . ?
O2 C1 C2C 113.1(12) . . ?
O1 C1 C2C 120.8(12) . . ?
C3Aa C2Aa C7A 120.0 . . ?
C3Aa C2Aa C1 115.3(11) . . ?
C7Aa C2Aa C1 124.7(11) . . ?
C4Aa C3Aa C2A 120.0 . . ?
C4Aa C3Aa H3A 120.0 . . ?
C2Aa C3Aa H3A 120.0 . . ?
C3Aa C4Aa C5A 120.0 . . ?
C3Aa C4Aa H4A 120.0 . . ?
C5Aa C4Aa H4A 120.0 . . ?
C4Aa C5Aa C6A 120.0 . . ?
C4Aa C5Aa H5A 120.0 . . ?
C6Aa C5Aa H5A 120.0 . . ?
C5Aa C6Aa C7A 120.0 . . ?
C5Aa C6Aa H6A 120.0 . . ?
C7Aa C6Aa H6A 120.0 . . ?
C8Aa C7Aa C6A 115.9(15) . . ?
C8Aa C7Aa C2A 122.3(15) . . ?
C6Aa C7Aa C2A 120.0 . . ?
C7Aa C8Aa H8AA 109.5 . . ?
C7Aa C8Aa H8AB 109.5 . . ?
H8AAa C8Aa H8AB 109.5 . . ?
C7Aa C8Aa H8AC 109.5 . . ?
H8AAa C8Aa H8AC 109.5 . . ?
H8ABa C8Aa H8AC 109.5 . . ?
C3Bb C2Bb C7B 120.0 . . ?
C3Bb C2Bb C1 116.1(10) . . ?
C7Bb C2Bb C1 123.7(10) . . ?
C2Bb C3Bb C4B 120.0 . . ?
C2Bb C3Bb H3B 120.0 . . ?
C4Bb C3Bb H3B 120.0 . . ?
C3Bb C4Bb C5B 120.0 . . ?
C3Bb C4Bb H4B 120.0 . . ?
C5Bb C4Bb H4B 120.0 . . ?
C6Bb C5Bb C4B 120.0 . . ?
C6Bb C5Bb H5B 120.0 . . ?
C4Bb C5Bb H5B 120.0 . . ?
C5Bb C6Bb C7B 120.0 . . ?
C5Bb C6Bb H6B 120.0 . . ?
C7Bb C6Bb H6B 120.0 . . ?
C6Bb C7Bb C2B 120.0 . . ?
C6Bb C7Bb C8B 115.0(12) . . ?
C2Bb C7Bb C8B 125.0(12) . . ?
C7Bb C8Bb H8BA 109.5 . . ?
C7Bb C8Bb H8BB 109.5 . . ?
H8BAb C8Bb H8BB 109.5 . . ?
C7Bb C8Bb H8BC 109.5 . . ?
H8BAb C8Bb H8BC 109.5 . . ?
H8BBb C8Bb H8BC 109.5 . . ?
C3Cc C2Cc C7C 120.0 . . ?
C3Cc C2Cc C1 119.1(16) . . ?
C7Cc C2Cc C1 120.2(16) . . ?
C4Cc C3Cc C2C 120.0 . . ?
C4Cc C3Cc H3C 120.0 . . ?
C2Cc C3Cc H3C 120.0 . . ?
C5Cc C4Cc C3C 120.0 . . ?
C5Cc C4Cc H4C 120.0 . . ?
C3Cc C4Cc H4C 120.0 . . ?
C4Cc C5Cc C6C 120.0 . . ?
C4Cc C5Cc H5C 120.0 . . ?
C6Cc C5Cc H5C 120.0 . . ?
C7Cc C6Cc C5C 120.0 . . ?
C7Cc C6Cc H6C 120.0 . . ?
C5Cc C6Cc H6C 120.0 . . ?
C6Cc C7Cc C2C 120.0 . . ?
C6Cc C7Cc C8C 111.1(18) . . ?
C2Cc C7Cc C8C 126.4(19) . . ?
C7Cc C8Cc H8CA 109.5 . . ?
C7Cc C8Cc H8CB 109.5 . . ?
H8CAc C8Cc H8CB 109.5 . . ?
C7Cc C8Cc H8CC 109.5 . . ?
H8CAc C8Cc H8CC 109.5 . . ?
H8CBc C8Cc H8CC 109.5 . . ?
C13 N1 C9 106.6(4) . . ?
C13 N1 C11 111.5(4) . . ?
C9 N1 C11 111.1(4) . . ?
C13 N1 C15 111.3(4) . . ?
C9 N1 C15 110.9(4) . . ?
C11 N1 C15 105.5(4) . . ?
C10 C9 N1 114.6(4) . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9AB 108.6 . . ?
N1 C9 H9AB 108.6 . . ?
H9A C9 H9AB 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 115.0(4) . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 115.4(5) . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 114.4(4) . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N1 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N2 C21 106.2(5) . . ?
C17 N2 C23 109.5(5) . . ?
C21 N2 C23 112.5(6) . . ?
C17 N2 C19 111.4(6) . . ?
C21 N2 C19 111.1(6) . . ?
C23 N2 C19 106.2(5) . . ?
C18 C17 N2 115.8(5) . . ?
C18 C17 H17A 108.3 . . ?
N2 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
N2 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 113.5(6) . . ?
C20 C19 H19A 108.9 . . ?
N2 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
N2 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 112.0(7) . . ?
N2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 114.6(6) . . ?
C24 C23 H23A 108.6 . . ?
N2 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25Bf N3 C25B 180.0 . 3_766 ?
C27Bh N3 C27B 180.0(16) 3_766 . ?
C27Ag N3 C27A 180.0 . 3_766 ?
C25Ae N3 C25A 180.0 . 3_766 ?
C26Ae C25Ae N3 117.6(10) . . ?
C26Ae C25Ae H25A 107.9 . . ?
N3 C25Ae H25A 107.9 . . ?
C26Ae C25Ae H25B 107.9 . . ?
N3 C25Ae H25B 107.9 . . ?
H25Ae C25Ae H25B 107.2 . . ?
C25Ae C26Ae H26A 109.5 . . ?
C25Ae C26Ae H26B 109.5 . . ?
H26Ae C26Ae H26B 109.5 . . ?
C25Ae C26Ae H26C 109.5 . . ?
H26Ae C26Ae H26C 109.5 . . ?
H26Be C26Ae H26C 109.5 . . ?
N3 C25Bf C26B 109.7(12) . . ?
N3 C25Bf H25C 109.7 . . ?
C26Bf C25Bf H25C 109.7 . . ?
N3 C25Bf H25D 109.7 . . ?
C26Bf C25Bf H25D 109.7 . . ?
H25Cf C25Bf H25D 108.2 . . ?
C25Bf C26Bf H26D 109.5 . . ?
C25Bf C26Bf H26E 109.5 . . ?
H26Df C26Bf H26E 109.5 . . ?
C25Bf C26Bf H26F 109.5 . . ?
H26Df C26Bf H26F 109.5 . . ?
H26Ef C26Bf H26F 109.5 . . ?
N3 C27Ag C28A 104.4(18) . . ?
N3 C27Ag H27A 110.9 . . ?
C28Ag C27Ag H27A 110.9 . . ?
N3 C27Ag H27B 110.9 . . ?
C28Ag C27Ag H27B 110.9 . . ?
H27Ag C27Ag H27B 108.9 . . ?
C27Ag C28Ag H28A 109.5 . . ?
C27Ag C28Ag H28B 109.5 . . ?
H28Ag C28Ag H28B 109.5 . . ?
C27Ag C28Ag H28C 109.5 . . ?
H28Ag C28Ag H28C 109.5 . . ?
H28Bg C28Ag H28C 109.5 . . ?
N3 C27Bh C28B 107.2(17) . . ?
N3 C27Bh H27C 110.3 . . ?
C28Bh C27Bh H27C 110.3 . . ?
N3 C27Bh H27D 110.3 . . ?
C28Bh C27Bh H27D 110.3 . . ?
H27Ch C27Bh H27D 108.5 . . ?
C27Bh C28Bh H28D 109.5 . . ?
C27Bh C28Bh H28E 109.5 . . ?
H28Dh C28Bh H28E 109.5 . . ?
C27Bh C28Bh H28F 109.5 . . ?
H28Dh C28Bh H28F 109.5 . . ?
H28Eh C28Bh H28F 109.5 . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.098

